+++ /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
-LYS 27 -0.68612 0.50759 0.52114
-ASN 28 -0.76866 -0.59278 0.24036
-THR 29 -0.96327 0.12939 0.23531
-THR 30 -0.84605 -0.11382 0.52081
-ILE 31 -0.97242 0.03885 -0.22996
-PRO 32 -0.81256 -0.12014 0.57036
-THR 33 -0.79306 0.18190 0.58135
-LYS 34 -0.93151 0.28707 0.22334
-HIS 35 -0.90487 -0.42546 0.01414
-SER 36 -0.91358 -0.24096 0.32758
-GLN 37 -0.91948 0.24991 0.30349
-VAL 38 -0.98416 0.12504 0.12570
-PHE 39 -0.85010 -0.46496 0.24728
-SER 40 -0.84611 0.36618 0.38730
-THR 41 -0.86317 -0.11444 0.49178
-ALA 42 -0.66217 0.13725 0.73667
-GLU 43 -0.92191 0.06434 0.38202
-ASP 44 -0.96342 -0.22665 0.14302
-ASN 45 -0.79958 0.16763 0.57669
-GLN 46 -0.91329 0.31930 0.25290
-SER 47 -0.48042 0.16490 0.86140
-ALA 48 -0.85841 0.02785 0.51220
-VAL 49 -0.83364 -0.11317 0.54059
-SER 50 -0.94159 -0.25504 0.21992
-ILE 51 -0.98609 -0.16308 -0.03220
-HIS 52 -0.86621 0.49887 0.02838
-VAL 53 -0.98693 0.08484 0.13701
-LEU 54 -0.95678 -0.25987 0.13052
-GLN 55 -0.88743 0.34500 0.30569
-GLY 56 0.00000 0.00000 0.00000
-GLU 57 -0.85336 -0.51982 0.03939
-ARG 58 -0.94221 0.07035 -0.32755
-LYS 59 -0.68806 -0.68656 0.23497
-ARG 60 -0.99966 0.01809 0.01858
-ALA 61 -0.59140 0.21875 0.77614
-ALA 62 -0.67712 0.13085 0.72415
-ASP 63 -0.76572 -0.48835 0.41857
-ASN 64 -0.95302 -0.27977 0.11610
-LYS 65 -0.74198 0.65485 -0.14362
-SER 66 -0.86283 0.40303 0.30512
-LEU 67 -0.83891 -0.33735 0.42712
-GLY 68 0.00000 0.00000 0.00000
-GLN 69 -0.73147 0.12391 0.67052
-PHE 70 -0.18518 0.07834 0.97958
-ASN 71 -0.94310 -0.28543 0.17056
-LEU 72 -0.89391 0.41946 0.15804
-ASP 73 -0.46492 0.26955 0.84333
-GLY 74 0.00000 0.00000 0.00000
-ILE 75 -0.97694 -0.07093 0.20141
-ASN 76 -0.96483 -0.25008 0.08099
-PRO 77 -0.52349 -0.61515 0.58954
-ALA 78 -0.79382 0.00155 0.60815
-PRO 79 -0.58033 -0.56637 0.58518
-ARG 80 -0.48897 0.48890 0.72242
-GLY 81 0.00000 0.00000 0.00000
-MET 82 -0.94903 -0.21333 0.23202
-PRO 83 -0.63775 -0.56940 0.51871
-GLN 84 -0.91798 -0.33343 0.21479
-ILE 85 -0.97025 -0.24139 0.01854
-GLU 86 -0.89160 0.35305 0.28354
-VAL 87 -0.98247 0.05633 0.17770
-THR 88 -0.98275 0.06500 0.17312
-PHE 89 -0.93202 -0.32411 -0.16212
-ASP 90 -0.88296 0.43723 0.17092
-ILE 91 -0.98222 -0.11118 0.15128
-ASP 92 -0.45999 0.10517 0.88167
-ALA 93 -0.61894 0.17603 0.76546
-ASP 94 -0.76205 -0.41763 0.49484
-GLY 95 0.00000 0.00000 0.00000
-ILE 96 -0.96670 -0.06353 0.24789
-LEU 97 -0.88863 0.44574 0.10793
-HIS 98 -0.82076 -0.57003 0.03765
-VAL 99 -0.98595 0.10980 0.12587
-SER 100 -0.74323 0.11612 0.65888
-ALA 101 -0.90337 -0.01151 0.42871
-LYS 102 -0.97290 0.17569 0.15033
-ASP 103 -0.85621 0.46169 0.23183
-LYS 104 -0.86653 -0.23103 0.44244
-ASN 105 -0.56833 0.71610 0.40522
-SER 106 -0.40788 0.10331 0.90717
-GLY 107 0.00000 0.00000 0.00000
-LYS 108 -0.98755 -0.06522 0.14315
-GLU 109 -0.86952 0.35067 0.34779
-GLN 110 -0.91517 -0.06852 -0.39720
-LYS 111 -0.94976 0.01567 0.31259
-ILE 112 -0.89921 0.29346 0.32450
-THR 113 -0.99438 0.01538 0.10471
-ILE 114 -0.97340 -0.20070 0.11052
-LYS 115 -0.84449 -0.04095 0.53400
-ALA 116 -0.66627 0.12544 0.73508
-SER 117 -0.44859 0.07155 0.89087
-SER 118 -0.91530 -0.11150 0.38703
-GLY 119 0.00000 0.00000 0.00000
-LEU 120 -0.98844 -0.14774 0.03397
-ASN 121 -0.45878 0.13662 0.87798
-GLU 122 -0.64379 0.20136 0.73824
-ASP 123 -0.77891 -0.22858 0.58399
-GLU 124 -0.66399 -0.17538 0.72688
-ILE 125 -0.72853 0.05548 0.68276
-GLN 126 -0.62008 0.18979 0.76124
-LYS 127 -0.64061 0.66381 0.38597
-MET 128 -0.90135 0.39020 0.18791
-VAL 129 -0.79587 0.18243 0.57733
-ARG 130 -0.53121 -0.09313 0.84211
-ASP 131 -0.80703 -0.26278 0.52882
-ALA 132 -0.60836 0.22463 0.76121
-GLU 133 -0.62226 0.17806 0.76229
-ALA 134 -0.59970 0.19689 0.77562
-ASN 135 -0.75052 -0.57932 0.31798
-ALA 136 -0.65725 0.20378 0.72560
-GLU 137 -0.62427 0.22503 0.74810
-ALA 138 -0.59477 0.20289 0.77787
-ASP 139 -0.85500 -0.25627 0.45089
-ARG 140 -0.86127 0.34234 0.37553
-LYS 141 -0.91962 -0.25693 0.29712
-PHE 142 -0.66240 0.71822 0.21303
-GLU 143 -0.64045 0.22401 0.73460
-GLU 144 -0.49354 0.26407 0.82866
-LEU 145 -0.78785 0.48566 0.37870
-VAL 146 -0.81723 0.12952 0.56157
-GLN 147 -0.87517 0.42065 0.23902
-THR 148 -0.75895 0.19294 0.62191
-ARG 149 -0.61766 0.20527 0.75919
-ASN 150 -0.80309 -0.33687 0.49149
-GLN 151 -0.71069 -0.12900 0.69158
-GLY 152 0.00000 0.00000 0.00000
-ASP 153 -0.69829 0.61067 0.37346
-HIS 154 -0.60858 0.73241 0.30529
-LEU 155 -0.87572 0.18566 0.44570
-LEU 156 -0.71080 0.54170 0.44868
-HIS 157 -0.79715 0.54292 0.26418
-SER 158 -0.75110 -0.01840 0.65993
-THR 159 -0.80846 0.15344 0.56820
-ARG 160 -0.80267 -0.20861 0.55875
-LYS 161 -0.58262 0.25440 0.77191
-GLN 162 -0.69898 -0.23800 0.67438
-VAL 163 -0.76424 0.22755 0.60346
-GLU 164 -0.54375 0.26695 0.79566
-GLU 165 -0.68103 0.13846 0.71905
-ALA 166 -0.65335 0.19585 0.73128
-GLY 167 0.00000 0.00000 0.00000
-ASP 168 -0.75909 -0.38618 0.52407
-LYS 169 -0.75939 -0.14081 0.63521
-LEU 170 -0.92615 0.37665 -0.01935
-PRO 171 -0.60198 -0.61573 0.50842
-ALA 172 -0.64015 0.21417 0.73779
-ASP 173 -0.69051 -0.25229 0.67790
-ASP 174 -0.75507 -0.28624 0.58987
-LYS 175 -0.78342 0.51222 0.35197
-THR 176 -0.78802 0.18684 0.58661
-ALA 177 -0.56701 0.24207 0.78734
-ILE 178 -0.74672 0.07839 0.66051
-GLU 179 -0.86014 -0.18412 0.47566
-SER 180 -0.70384 -0.04300 0.70905
-ALA 181 -0.63944 0.15083 0.75390
-LEU 182 -0.82766 -0.16327 0.53696
-THR 183 -0.77979 0.22476 0.58431
-ALA 184 -0.59804 0.21766 0.77134
-LEU 185 -0.79698 0.47085 0.37831
-GLU 186 -0.83250 0.31786 0.45377
-THR 187 -0.76832 0.20535 0.60623
-ALA 188 -0.59560 0.21624 0.77363
-LEU 189 -0.82877 -0.24275 0.50419
-LYS 190 -0.79924 -0.34222 0.49406
-GLY 191 0.00000 0.00000 0.00000
-GLU 192 -0.81825 -0.56524 0.10474
-ASP 193 -0.90619 0.42237 0.02063
-LYS 194 -0.69716 0.52720 0.48582
-ALA 195 -0.63059 0.20972 0.74724
-ALA 196 -0.63632 0.19792 0.74560
-ILE 197 -0.71777 0.07068 0.69268
-GLU 198 -0.71432 -0.10371 0.69209
-ALA 199 -0.60145 0.22621 0.76622
-LYS 200 -0.75114 -0.63684 0.17384
-MET 201 -0.76426 0.00722 0.64486
-GLN 202 -0.72654 0.41506 0.54759
-GLU 203 -0.68703 0.48868 0.53776
-LEU 204 -0.82952 0.40076 0.38897
-ALA 205 -0.66201 0.17782 0.72809
-GLN 206 -0.74647 -0.20772 0.63217
-VAL 207 -0.65841 -0.12624 0.74200
-SER 208 -0.80525 -0.30587 0.50795
-GLN 209 -0.83188 0.25177 0.49456
-LYS 210 -0.87883 0.47159 -0.07250
-LEU 211 -0.77839 0.49899 0.38096
-MET 212 -0.84494 -0.48312 0.22950
-GLU 213 -0.43084 0.65649 0.61919
-ILE 214 -0.72430 0.08074 0.68474
-ALA 215 -0.61212 0.19756 0.76569
-GLN 216 -0.84575 0.50212 -0.18052
-D 217 0.00000 0.00000 0.00000
-ASN 218 -0.03093 -0.97884 0.20229
-ARG 219 -0.81533 0.02652 -0.57839
-LEU 220 -0.94582 -0.30543 0.11018
-LEU 221 -0.97412 -0.20249 0.10043
-LEU 222 -0.94423 -0.11954 0.30683
-THR 223 -0.84300 -0.06690 0.53373
-GLY 224 0.00000 0.00000 0.00000
- symetr 1
-nsup=223 nstart_sup= 2
- ITEL
- 1 21 0
- 2 6 1
- 3 5 1
- 4 5 1
- 5 5 1
- 6 16 1
- 7 6 1
- 8 11 2
- 9 20 1
- 10 5 1
- 11 12 1
- 12 5 1
- 13 10 1
- 14 4 1
- 15 15 1
- 16 11 1
- 17 2 1
- 18 10 1
- 19 10 1
- 20 6 1
- 21 2 1
- 22 11 1
- 23 11 1
- 24 5 1
- 25 4 1
- 26 9 1
- 27 19 1
- 28 14 1
- 29 11 1
- 30 11 1
- 31 4 2
- 32 20 1
- 33 11 1
- 34 19 1
- 35 17 1
- 36 12 1
- 37 13 1
- 38 6 1
- 39 3 1
- 40 12 1
- 41 11 1
- 42 9 1
- 43 15 1
- 44 16 1
- 45 14 1
- 46 13 1
- 47 12 1
- 48 9 1
- 49 6 1
- 50 12 1
- 51 4 1
- 52 17 1
- 53 6 1
- 54 5 1
- 55 13 1
- 56 10 1
- 57 15 1
- 58 18 1
- 59 19 1
- 60 18 1
- 61 9 1
- 62 9 1
- 63 16 1
- 64 14 1
- 65 19 1
- 66 12 1
- 67 5 1
- 68 10 1
- 69 13 1
- 70 3 1
- 71 14 1
- 72 5 1
- 73 16 1
- 74 10 1
- 75 4 1
- 76 14 2
- 77 20 1
- 78 9 2
- 79 20 1
- 80 18 1
- 81 10 1
- 82 2 2
- 83 20 1
- 84 13 1
- 85 4 1
- 86 15 1
- 87 6 1
- 88 11 1
- 89 3 1
- 90 16 1
- 91 4 1
- 92 16 1
- 93 9 1
- 94 16 1
- 95 10 1
- 96 4 1
- 97 5 1
- 98 17 1
- 99 6 1
- 100 12 1
- 101 9 1
- 102 19 1
- 103 16 1
- 104 19 1
- 105 14 1
- 106 12 1
- 107 10 1
- 108 19 1
- 109 15 1
- 110 13 1
- 111 19 1
- 112 4 1
- 113 11 1
- 114 4 1
- 115 19 1
- 116 9 1
- 117 12 1
- 118 12 1
- 119 10 1
- 120 5 1
- 121 14 1
- 122 15 1
- 123 16 1
- 124 15 1
- 125 4 1
- 126 13 1
- 127 19 1
- 128 2 1
- 129 6 1
- 130 18 1
- 131 16 1
- 132 9 1
- 133 15 1
- 134 9 1
- 135 14 1
- 136 9 1
- 137 15 1
- 138 9 1
- 139 16 1
- 140 18 1
- 141 19 1
- 142 3 1
- 143 15 1
- 144 15 1
- 145 5 1
- 146 6 1
- 147 13 1
- 148 11 1
- 149 18 1
- 150 14 1
- 151 13 1
- 152 10 1
- 153 16 1
- 154 17 1
- 155 5 1
- 156 5 1
- 157 17 1
- 158 12 1
- 159 11 1
- 160 18 1
- 161 19 1
- 162 13 1
- 163 6 1
- 164 15 1
- 165 15 1
- 166 9 1
- 167 10 1
- 168 16 1
- 169 19 1
- 170 5 2
- 171 20 1
- 172 9 1
- 173 16 1
- 174 16 1
- 175 19 1
- 176 11 1
- 177 9 1
- 178 4 1
- 179 15 1
- 180 12 1
- 181 9 1
- 182 5 1
- 183 11 1
- 184 9 1
- 185 5 1
- 186 15 1
- 187 11 1
- 188 9 1
- 189 5 1
- 190 19 1
- 191 10 1
- 192 15 1
- 193 16 1
- 194 19 1
- 195 9 1
- 196 9 1
- 197 4 1
- 198 15 1
- 199 9 1
- 200 19 1
- 201 2 1
- 202 13 1
- 203 15 1
- 204 5 1
- 205 9 1
- 206 13 1
- 207 6 1
- 208 12 1
- 209 13 1
- 210 19 1
- 211 5 1
- 212 2 1
- 213 15 1
- 214 4 1
- 215 9 1
- 216 13 0
- 217 21 0
- 218 14 1
- 219 18 1
- 220 5 1
- 221 5 1
- 222 5 1
- 223 11 1
- ns= 0 iss:
-Boundaries in phi angle sampling:
-D 1 -180.0 180.0
-VAL 2 -180.0 180.0
-LEU 3 -180.0 180.0
-LEU 4 -180.0 180.0
-LEU 5 -180.0 180.0
-ASP 6 -180.0 180.0
-VAL 7 -180.0 180.0
-THR 8 -180.0 180.0
-PRO 9 -180.0 180.0
-LEU 10 -180.0 180.0
-SER 11 -180.0 180.0
-LEU 12 -180.0 180.0
-GLY 13 -180.0 180.0
-ILE 14 -180.0 180.0
-GLU 15 -180.0 180.0
-THR 16 -180.0 180.0
-MET 17 -180.0 180.0
-GLY 18 -180.0 180.0
-GLY 19 -180.0 180.0
-VAL 20 -180.0 180.0
-MET 21 -180.0 180.0
-THR 22 -180.0 180.0
-THR 23 -180.0 180.0
-LEU 24 -180.0 180.0
-ILE 25 -180.0 180.0
-ALA 26 -180.0 180.0
-LYS 27 -180.0 180.0
-ASN 28 -180.0 180.0
-THR 29 -180.0 180.0
-THR 30 -180.0 180.0
-ILE 31 -180.0 180.0
-PRO 32 -180.0 180.0
-THR 33 -180.0 180.0
-LYS 34 -180.0 180.0
-HIS 35 -180.0 180.0
-SER 36 -180.0 180.0
-GLN 37 -180.0 180.0
-VAL 38 -180.0 180.0
-PHE 39 -180.0 180.0
-SER 40 -180.0 180.0
-THR 41 -180.0 180.0
-ALA 42 -180.0 180.0
-GLU 43 -180.0 180.0
-ASP 44 -180.0 180.0
-ASN 45 -180.0 180.0
-GLN 46 -180.0 180.0
-SER 47 -180.0 180.0
-ALA 48 -180.0 180.0
-VAL 49 -180.0 180.0
-SER 50 -180.0 180.0
-ILE 51 -180.0 180.0
-HIS 52 -180.0 180.0
-VAL 53 -180.0 180.0
-LEU 54 -180.0 180.0
-GLN 55 -180.0 180.0
-GLY 56 -180.0 180.0
-GLU 57 -180.0 180.0
-ARG 58 -180.0 180.0
-LYS 59 -180.0 180.0
-ARG 60 -180.0 180.0
-ALA 61 -180.0 180.0
-ALA 62 -180.0 180.0
-ASP 63 -180.0 180.0
-ASN 64 -180.0 180.0
-LYS 65 -180.0 180.0
-SER 66 -180.0 180.0
-LEU 67 -180.0 180.0
-GLY 68 -180.0 180.0
-GLN 69 -180.0 180.0
-PHE 70 -180.0 180.0
-ASN 71 -180.0 180.0
-LEU 72 -180.0 180.0
-ASP 73 -180.0 180.0
-GLY 74 -180.0 180.0
-ILE 75 -180.0 180.0
-ASN 76 -180.0 180.0
-PRO 77 -180.0 180.0
-ALA 78 -180.0 180.0
-PRO 79 -180.0 180.0
-ARG 80 -180.0 180.0
-GLY 81 -180.0 180.0
-MET 82 -180.0 180.0
-PRO 83 -180.0 180.0
-GLN 84 -180.0 180.0
-ILE 85 -180.0 180.0
-GLU 86 -180.0 180.0
-VAL 87 -180.0 180.0
-THR 88 -180.0 180.0
-PHE 89 -180.0 180.0
-ASP 90 -180.0 180.0
-ILE 91 -180.0 180.0
-ASP 92 -180.0 180.0
-ALA 93 -180.0 180.0
-ASP 94 -180.0 180.0
-GLY 95 -180.0 180.0
-ILE 96 -180.0 180.0
-LEU 97 -180.0 180.0
-HIS 98 -180.0 180.0
-VAL 99 -180.0 180.0
-SER 100 -180.0 180.0
-ALA 101 -180.0 180.0
-LYS 102 -180.0 180.0
-ASP 103 -180.0 180.0
-LYS 104 -180.0 180.0
-ASN 105 -180.0 180.0
-SER 106 -180.0 180.0
-GLY 107 -180.0 180.0
-LYS 108 -180.0 180.0
-GLU 109 -180.0 180.0
-GLN 110 -180.0 180.0
-LYS 111 -180.0 180.0
-ILE 112 -180.0 180.0
-THR 113 -180.0 180.0
-ILE 114 -180.0 180.0
-LYS 115 -180.0 180.0
-ALA 116 -180.0 180.0
-SER 117 -180.0 180.0
-SER 118 -180.0 180.0
-GLY 119 -180.0 180.0
-LEU 120 -180.0 180.0
-ASN 121 -180.0 180.0
-GLU 122 -180.0 180.0
-ASP 123 -180.0 180.0
-GLU 124 -180.0 180.0
-ILE 125 -180.0 180.0
-GLN 126 -180.0 180.0
-LYS 127 -180.0 180.0
-MET 128 -180.0 180.0
-VAL 129 -180.0 180.0
-ARG 130 -180.0 180.0
-ASP 131 -180.0 180.0
-ALA 132 -180.0 180.0
-GLU 133 -180.0 180.0
-ALA 134 -180.0 180.0
-ASN 135 -180.0 180.0
-ALA 136 -180.0 180.0
-GLU 137 -180.0 180.0
-ALA 138 -180.0 180.0
-ASP 139 -180.0 180.0
-ARG 140 -180.0 180.0
-LYS 141 -180.0 180.0
-PHE 142 -180.0 180.0
-GLU 143 -180.0 180.0
-GLU 144 -180.0 180.0
-LEU 145 -180.0 180.0
-VAL 146 -180.0 180.0
-GLN 147 -180.0 180.0
-THR 148 -180.0 180.0
-ARG 149 -180.0 180.0
-ASN 150 -180.0 180.0
-GLN 151 -180.0 180.0
-GLY 152 -180.0 180.0
-ASP 153 -180.0 180.0
-HIS 154 -180.0 180.0
-LEU 155 -180.0 180.0
-LEU 156 -180.0 180.0
-HIS 157 -180.0 180.0
-SER 158 -180.0 180.0
-THR 159 -180.0 180.0
-ARG 160 -180.0 180.0
-LYS 161 -180.0 180.0
-GLN 162 -180.0 180.0
-VAL 163 -180.0 180.0
-GLU 164 -180.0 180.0
-GLU 165 -180.0 180.0
-ALA 166 -180.0 180.0
-GLY 167 -180.0 180.0
-ASP 168 -180.0 180.0
-LYS 169 -180.0 180.0
-LEU 170 -180.0 180.0
-PRO 171 -180.0 180.0
-ALA 172 -180.0 180.0
-ASP 173 -180.0 180.0
-ASP 174 -180.0 180.0
-LYS 175 -180.0 180.0
-THR 176 -180.0 180.0
-ALA 177 -180.0 180.0
-ILE 178 -180.0 180.0
-GLU 179 -180.0 180.0
-SER 180 -180.0 180.0
-ALA 181 -180.0 180.0
-LEU 182 -180.0 180.0
-THR 183 -180.0 180.0
-ALA 184 -180.0 180.0
-LEU 185 -180.0 180.0
-GLU 186 -180.0 180.0
-THR 187 -180.0 180.0
-ALA 188 -180.0 180.0
-LEU 189 -180.0 180.0
-LYS 190 -180.0 180.0
-GLY 191 -180.0 180.0
-GLU 192 -180.0 180.0
-ASP 193 -180.0 180.0
-LYS 194 -180.0 180.0
-ALA 195 -180.0 180.0
-ALA 196 -180.0 180.0
-ILE 197 -180.0 180.0
-GLU 198 -180.0 180.0
-ALA 199 -180.0 180.0
-LYS 200 -180.0 180.0
-MET 201 -180.0 180.0
-GLN 202 -180.0 180.0
-GLU 203 -180.0 180.0
-LEU 204 -180.0 180.0
-ALA 205 -180.0 180.0
-GLN 206 -180.0 180.0
-VAL 207 -180.0 180.0
-SER 208 -180.0 180.0
-GLN 209 -180.0 180.0
-LYS 210 -180.0 180.0
-LEU 211 -180.0 180.0
-MET 212 -180.0 180.0
-GLU 213 -180.0 180.0
-ILE 214 -180.0 180.0
-ALA 215 -180.0 180.0
-GLN 216 -180.0 180.0
-D 217 -180.0 180.0
-ASN 218 -180.0 180.0
-ARG 219 -180.0 180.0
-LEU 220 -180.0 180.0
-LEU 221 -180.0 180.0
-LEU 222 -180.0 180.0
-THR 223 -180.0 180.0
-GLY 224 -180.0 180.0
-nsup=223
- nsup= 223 nstart_sup= 2 nstart_seq= 2
- NZ_START= 2 NZ_END= 224
- IZ_SC= 0
- After read_dist_constr nhpb 0
- Processor 0 CG group 0 absolute rank 0 nhpb
- 0 link_start= 1 link_end 0
- Contact order: 0.163128306878307
- Shifting contacts: 2 2
- 1 LEU 12 THR 8
- 2 GLY 19 GLU 15
- 3 VAL 20 THR 16
- 4 MET 21 GLY 13
- 5 THR 22 ILE 14
- 6 THR 22 THR 16
- 7 THR 23 SER 11
- 8 THR 23 GLY 13
- 9 LEU 24 GLY 13
- 10 LEU 24 ILE 14
- 11 ILE 25 LEU 12
- 12 ALA 26 SER 11
- 13 ALA 26 THR 23
- 14 LYS 27 LEU 10
- 15 ASN 28 VAL 7
- 16 THR 29 THR 8
- 17 THR 29 ILE 25
- 18 THR 29 ALA 26
- 19 THR 30 LEU 5
- 20 THR 30 VAL 7
- 21 ILE 31 ASP 6
- 22 ILE 31 THR 8
- 23 THR 33 ILE 25
- 24 THR 33 THR 29
- 25 HIS 35 ILE 25
- 26 GLN 37 LEU 24
- 27 PHE 39 ILE 14
- 28 ALA 42 MET 17
- 29 GLN 46 THR 41
- 30 GLN 46 GLU 43
- 31 ILE 51 ILE 14
- 32 HIS 52 GLU 15
- 33 VAL 53 ILE 14
- 34 LEU 54 GLY 13
- 35 LEU 54 MET 21
- 36 GLN 55 LEU 10
- 37 GLN 55 LEU 12
- 38 GLY 56 LEU 10
- 39 GLY 56 SER 11
- 40 GLU 57 LEU 10
- 41 GLU 57 SER 11
- 42 GLU 57 LYS 27
- 43 ALA 61 GLU 15
- 44 ALA 61 GLY 19
- 45 ALA 61 MET 21
- 46 ALA 61 LEU 54
- 47 ASP 63 ARG 58
- 48 ASP 63 ARG 60
- 49 ASN 64 MET 21
- 50 ASN 64 LEU 54
- 51 ASN 64 GLY 56
- 52 ASN 64 ALA 61
- 53 SER 66 HIS 52
- 54 SER 66 LEU 54
- 55 LEU 67 VAL 53
- 56 LEU 67 GLN 55
- 57 GLY 68 VAL 53
- 58 GLN 69 HIS 52
- 59 PHE 70 ILE 51
- 60 ASN 71 SER 50
- 61 LEU 72 VAL 49
- 62 ASP 73 ALA 48
- 63 ILE 75 SER 47
- 64 ILE 75 ALA 48
- 65 ILE 75 VAL 49
- 66 ILE 75 LEU 72
- 67 PRO 77 ASN 45
- 68 PRO 79 ASP 44
- 69 GLY 81 SER 40
- 70 GLY 81 THR 41
- 71 MET 82 PRO 79
- 72 PRO 83 SER 40
- 73 PRO 83 THR 41
- 74 PRO 83 ILE 75
- 75 PRO 83 ALA 78
- 76 GLN 84 VAL 38
- 77 ILE 85 VAL 49
- 78 ILE 85 LEU 72
- 79 GLU 86 SER 36
- 80 GLU 86 VAL 38
- 81 VAL 87 ILE 14
- 82 VAL 87 LEU 24
- 83 VAL 87 PHE 39
- 84 VAL 87 ILE 51
- 85 THR 88 LYS 34
- 86 THR 88 SER 36
- 87 PHE 89 LEU 12
- 88 PHE 89 GLY 13
- 89 PHE 89 LEU 24
- 90 PHE 89 ILE 25
- 91 PHE 89 VAL 53
- 92 ASP 90 LYS 34
- 93 ILE 91 ILE 25
- 94 ILE 91 ILE 31
- 95 ILE 91 THR 33
- 96 ALA 93 PRO 32
- 97 GLY 95 ILE 31
- 98 GLY 95 ILE 91
- 99 GLY 95 ASP 92
- 100 ILE 96 ASP 92
- 101 LEU 97 LEU 12
- 102 LEU 97 PHE 89
- 103 LEU 97 ILE 91
- 104 HIS 98 ASP 90
- 105 VAL 99 VAL 53
- 106 VAL 99 PHE 89
- 107 SER 100 THR 88
- 108 ALA 101 ILE 51
- 109 ALA 101 LEU 72
- 110 ALA 101 ILE 85
- 111 ALA 101 VAL 87
- 112 ASP 103 ILE 75
- 113 ASP 103 ILE 85
- 114 LYS 104 GLN 84
- 115 LYS 104 GLU 86
- 116 ASN 105 ASN 76
- 117 SER 106 ASP 103
- 118 GLY 107 LYS 102
- 119 LYS 108 GLY 74
- 120 GLU 109 SER 100
- 121 GLU 109 LYS 102
- 122 GLN 110 PHE 70
- 123 GLN 110 LEU 72
- 124 LYS 111 SER 100
- 125 ILE 112 PHE 70
- 126 ILE 112 VAL 99
- 127 THR 113 HIS 98
- 128 ILE 114 LEU 67
- 129 ILE 114 LEU 97
- 130 ALA 116 GLY 95
- 131 ALA 116 ILE 96
- 132 SER 118 ILE 114
- 133 SER 118 LYS 115
- 134 GLY 119 GLN 55
- 135 GLY 119 LYS 65
- 136 GLY 119 LEU 67
- 137 LEU 120 LEU 10
- 138 LEU 120 GLN 55
- 139 LEU 120 LYS 65
- 140 GLU 124 LEU 120
- 141 GLU 124 ASN 121
- 142 ILE 125 PRO 9
- 143 ILE 125 LEU 10
- 144 ILE 125 LEU 120
- 145 ILE 125 GLU 122
- 146 MET 128 LEU 10
- 147 MET 128 GLY 56
- 148 VAL 129 GLN 126
- 149 ARG 130 GLN 126
- 150 ASP 131 LYS 127
- 151 ALA 132 ARG 58
- 152 ALA 136 GLU 133
- 153 ALA 138 ASN 135
- 154 ASP 139 ARG 58
- 155 ASP 139 LYS 59
- 156 PHE 142 VAL 20
- 157 PHE 142 ARG 60
- 158 GLU 144 LYS 141
- 159 LEU 145 PHE 142
- 160 VAL 146 GLY 18
- 161 VAL 146 VAL 20
- 162 VAL 146 PHE 142
- 163 VAL 146 GLU 143
- 164 THR 148 LEU 145
- 165 ARG 149 VAL 146
- 166 ASN 150 MET 17
- 167 ASN 150 VAL 146
- 168 GLN 151 GLN 147
- 169 GLN 151 THR 148
- 170 LEU 155 GLY 152
- 171 LEU 156 ASP 153
- 172 HIS 157 ARG 80
- 173 SER 158 HIS 154
- 174 THR 159 LEU 155
- 175 ARG 160 LEU 156
- 176 GLN 162 SER 158
- 177 GLN 162 THR 159
- 178 LYS 169 ALA 166
- 179 LEU 170 VAL 163
- 180 LEU 170 ALA 166
- 181 ASP 174 LEU 170
- 182 ASP 174 PRO 171
- 183 LYS 175 VAL 163
- 184 LYS 175 LEU 170
- 185 GLU 179 LYS 175
- 186 LEU 182 LEU 156
- 187 LEU 182 THR 159
- 188 LEU 182 ARG 160
- 189 LEU 182 ILE 178
- 190 LEU 182 GLU 179
- 191 ALA 184 ALA 181
- 192 LEU 185 GLY 152
- 193 LEU 185 LEU 155
- 194 LEU 185 LEU 156
- 195 LEU 185 LEU 182
- 196 GLU 186 LEU 156
- 197 THR 187 ALA 184
- 198 ALA 188 LEU 185
- 199 LEU 189 ARG 149
- 200 LEU 189 GLY 152
- 201 LEU 189 ASP 153
- 202 LEU 189 LEU 156
- 203 LEU 189 LEU 185
- 204 LYS 190 THR 187
- 205 GLU 192 LEU 145
- 206 LYS 194 GLU 144
- 207 LYS 194 LEU 145
- 208 LYS 194 THR 148
- 209 ALA 196 ALA 188
- 210 ALA 196 ASP 193
- 211 ILE 197 THR 148
- 212 ILE 197 ARG 149
- 213 ILE 197 ALA 188
- 214 ILE 197 LEU 189
- 215 GLU 198 THR 148
- 216 GLU 198 LYS 194
- 217 GLU 198 ALA 195
- 218 ALA 199 ALA 196
- 219 LYS 200 ALA 184
- 220 LYS 200 LEU 185
- 221 MET 201 GLY 152
- 222 MET 201 LEU 155
- 223 MET 201 LEU 185
- 224 GLN 202 ALA 199
- 225 GLU 203 ALA 181
- 226 GLU 203 LYS 200
- 227 LEU 204 LEU 155
- 228 LEU 204 THR 159
- 229 LEU 204 ILE 178
- 230 LEU 204 ALA 181
- 231 LEU 204 LEU 182
- 232 LEU 204 LEU 185
- 233 GLN 206 GLN 202
- 234 VAL 207 ALA 177
- 235 VAL 207 ILE 178
- 236 VAL 207 LEU 204
- 237 SER 208 ILE 178
- 238 SER 208 LEU 204
- 239 LYS 210 PRO 171
- 240 LEU 211 GLN 162
- 241 LEU 211 VAL 163
- 242 LEU 211 LEU 170
- 243 LEU 211 ILE 178
- 244 LEU 211 SER 208
- 245 MET 212 SER 208
- 246 GLU 213 LYS 210
- 247 ILE 214 ALA 166
- 248 ILE 214 LYS 169
- 249 ILE 214 LEU 170
- 250 ILE 214 LYS 210
- 251 ILE 214 LEU 211
- 252 ALA 215 GLN 162
- 253 ALA 215 LEU 211
- 254 ALA 215 MET 212
- 255 ARG 219 THR 16
- 256 LEU 220 MET 17
- 257 LEU 220 SER 40
- 258 LEU 220 ALA 42
- 259 LEU 220 ARG 80
- 260 LEU 220 GLY 81
- 261 LEU 221 ILE 14
- 262 LEU 221 THR 16
- 263 LEU 221 PHE 39
- 264 LEU 221 VAL 49
- 265 LEU 221 ILE 51
- 266 LEU 222 MET 17
- 267 LEU 222 ALA 42
- 268 THR 223 GLN 46
- 269 THR 223 ALA 48
- 270 GLY 224 SER 50
-
-Geometry of the virtual chain.
- Res d Theta Phi Dsc Alpha Omega
-D 1 0.000 0.000 0.000 0.000 0.000 0.000
-VAL 2 3.805 0.000 0.000 0.752 64.366 160.827
-LEU 3 3.802 89.504 0.000 2.146 147.232 -49.102
-LEU 4 3.805 89.504 180.000 0.761 145.987 -79.650
-LEU 5 3.814 140.115 11.395 2.139 170.754 -143.782
-ASP 6 3.808 130.411 -147.350 1.982 153.142 -151.930
-VAL 7 3.803 103.635 -130.205 1.465 151.142 -101.647
-THR 8 3.793 140.640 172.239 1.468 148.381 -108.295
-PRO 9 3.810 106.742 -111.483 1.403 91.890 -105.463
-LEU 10 3.826 94.720 -157.436 2.121 162.485 -132.796
-SER 11 3.802 137.190 21.985 1.274 163.528 -111.570
-LEU 12 3.831 119.304 -85.669 2.101 162.962 -157.877
-GLY 13 3.799 123.205 -151.734 0.000 0.000 0.000
-ILE 14 3.786 146.851 114.970 1.918 138.447 -86.903
-GLU 15 3.752 140.542 -88.030 2.755 152.523 -28.111
-THR 16 3.800 115.178 -97.974 1.450 150.173 -99.259
-MET 17 3.828 132.212 -172.776 2.534 144.691 -47.340
-GLY 18 3.790 111.805 -56.902 0.000 0.000 0.000
-GLY 19 3.806 92.794 38.234 0.000 0.000 0.000
-VAL 20 3.791 92.788 -87.621 1.467 143.322 -60.954
-MET 21 3.796 126.194 143.290 2.675 143.309 -20.759
-THR 22 3.773 113.089 -118.080 1.452 172.171 -63.183
-THR 23 3.796 112.569 -160.833 1.452 167.551 -48.151
-LEU 24 3.798 120.906 -132.878 1.907 148.910 -125.048
-ILE 25 3.838 97.232 170.225 1.926 171.779 -163.410
-ALA 26 3.801 118.753 29.297 0.756 152.059 -67.654
-LYS 27 3.784 127.998 -134.181 3.054 133.324 -45.755
-ASN 28 3.804 116.230 -84.882 1.956 140.234 -157.929
-THR 29 3.768 94.651 20.664 1.463 164.422 -61.195
-THR 30 3.788 113.855 152.239 1.442 147.785 -102.327
-ILE 31 3.799 116.600 -123.999 1.932 166.513 80.412
-PRO 32 2.980 145.771 -96.357 1.395 144.347 -101.895
-THR 33 3.804 90.258 58.984 1.458 142.473 -72.626
-LYS 34 3.814 136.826 149.508 3.237 158.671 -37.884
-HIS 35 3.812 124.431 -162.645 2.751 154.805 -178.096
-SER 36 3.803 132.097 169.410 1.253 156.005 -126.337
-GLN 37 3.801 140.800 -172.937 2.779 156.850 -50.530
-VAL 38 3.806 133.321 179.297 1.464 169.788 -45.152
-PHE 39 3.797 119.881 -123.174 2.937 148.223 -151.994
-SER 40 3.793 132.915 177.122 1.270 147.792 -46.605
-THR 41 3.790 143.636 -152.950 1.439 149.674 -103.100
-ALA 42 3.800 122.778 -70.913 0.765 131.466 -79.446
-GLU 43 3.829 94.790 -149.676 0.770 157.207 -80.440
-ASP 44 3.822 137.530 46.173 1.998 164.455 -147.746
-ASN 45 3.799 113.763 -98.584 2.007 143.090 -73.792
-GLN 46 3.831 90.725 8.870 2.825 155.964 -38.381
-SER 47 3.803 107.434 170.028 1.266 118.713 -79.163
-ALA 48 3.800 99.927 -166.126 0.771 149.139 -86.887
-VAL 49 3.800 142.925 20.547 1.482 146.474 -101.824
-SER 50 3.799 125.785 -147.856 1.259 160.320 -139.229
-ILE 51 3.809 116.298 -135.654 1.673 170.431 168.832
-HIS 52 3.788 108.874 -152.738 2.750 150.021 -3.256
-VAL 53 3.813 108.471 -172.977 1.459 170.726 -58.232
-LEU 54 3.800 115.219 -146.278 2.176 163.094 -153.332
-GLN 55 3.808 137.475 -169.635 2.815 152.552 -41.543
-GLY 56 3.803 119.122 -164.119 0.000 0.000 0.000
-GLU 57 3.810 148.658 68.347 2.139 148.580 -175.667
-ARG 58 3.808 100.201 -100.486 3.030 160.426 77.878
-LYS 59 3.811 123.955 111.448 2.347 133.477 -161.107
-ARG 60 3.791 92.409 -141.120 3.626 178.514 -45.766
-ALA 61 3.804 109.139 75.778 0.764 126.256 -74.260
-ALA 62 3.822 89.836 -145.134 0.766 132.619 -79.758
-ASP 63 3.819 91.504 60.224 1.978 139.971 -139.400
-ASN 64 3.787 91.373 58.634 1.979 162.368 -157.463
-LYS 65 3.770 132.159 80.491 2.697 137.901 12.370
-SER 66 3.781 111.442 -90.289 1.254 149.636 -37.128
-LEU 67 3.788 110.985 -136.797 2.093 147.025 -128.302
-GLY 68 3.800 93.813 -176.671 0.000 0.000 0.000
-GLN 69 3.808 141.976 -77.675 2.842 137.010 -79.530
-PHE 70 3.784 142.951 -122.561 2.988 100.672 -85.427
-ASN 71 3.805 137.637 175.720 1.983 160.579 -149.139
-LEU 72 3.781 133.166 -119.287 2.074 153.369 -20.645
-ASP 73 3.832 109.675 -153.816 2.023 117.705 -72.275
-GLY 74 3.805 135.997 176.317 0.000 0.000 0.000
-ILE 75 3.798 94.543 72.016 1.916 167.670 -109.399
-ASN 76 3.824 106.052 159.243 1.976 164.760 -162.056
-PRO 77 3.836 121.491 -125.899 1.411 121.566 -136.218
-ALA 78 3.796 111.195 -76.201 0.764 142.544 -89.854
-PRO 79 3.779 141.063 141.846 1.398 125.474 -134.064
-ARG 80 3.805 113.463 -82.743 3.705 119.273 -55.912
-GLY 81 3.803 112.725 -85.742 0.000 0.000 0.000
-MET 82 3.784 95.098 24.955 2.094 161.628 -132.598
-PRO 83 3.821 103.395 92.790 1.397 129.625 -137.667
-GLN 84 3.821 115.934 88.374 2.753 156.633 -147.211
-ILE 85 3.786 112.023 -137.895 1.646 165.989 -175.607
-GLU 86 3.775 108.456 178.442 2.762 153.075 -38.769
-VAL 87 3.794 111.839 -155.520 1.452 169.256 -72.412
-THR 88 3.801 117.649 -164.040 1.457 169.343 -69.420
-PHE 89 3.819 127.833 -169.465 3.008 158.753 153.425
-ASP 90 3.813 111.319 -161.804 1.981 152.001 -21.351
-ILE 91 3.814 122.127 -179.977 1.923 169.179 -126.313
-ASP 92 3.800 113.898 -172.658 1.984 117.387 -83.198
-ALA 93 3.822 132.778 -156.167 0.760 128.239 -77.049
-ASP 94 3.817 90.389 -88.041 1.976 139.645 -130.163
-GLY 95 3.805 89.139 57.212 0.000 0.000 0.000
-ILE 96 3.822 94.591 -112.803 1.904 165.173 -104.374
-LEU 97 3.834 114.254 145.912 2.133 152.702 -13.611
-HIS 98 3.810 116.154 -139.595 2.723 145.161 -176.221
-VAL 99 3.833 113.844 -167.746 1.471 170.385 -48.900
-SER 100 3.808 119.224 -170.684 1.272 138.007 -80.005
-ALA 101 3.818 135.585 -179.956 0.762 154.604 -91.538
-LYS 102 3.787 119.817 -161.501 3.057 166.630 -40.552
-ASP 103 3.796 129.593 -174.529 1.990 148.894 -26.662
-LYS 104 3.795 104.818 -141.447 3.193 150.057 -117.572
-ASN 105 3.832 93.697 -155.842 2.003 124.634 -29.504
-SER 106 3.801 97.149 52.903 1.260 114.072 -83.503
-GLY 107 3.772 99.179 22.308 0.000 0.000 0.000
-LYS 108 3.804 90.429 -132.794 3.192 170.949 -114.494
-GLU 109 3.823 116.081 147.985 2.800 150.403 -44.764
-GLN 110 3.794 137.529 -171.740 2.183 156.230 99.788
-LYS 111 3.786 126.602 -169.277 3.023 161.761 -87.129
-ILE 112 3.784 142.452 -165.477 1.920 154.054 -47.876
-THR 113 3.782 123.848 -163.305 1.435 173.925 -81.646
-ILE 114 3.803 120.882 -153.360 1.897 166.755 -151.159
-LYS 115 3.826 121.502 -162.003 2.934 147.617 -94.385
-ALA 116 3.821 117.148 -124.831 0.758 131.780 -80.316
-SER 117 3.802 90.751 -115.569 1.266 116.654 -85.408
-SER 118 3.806 93.028 58.228 1.261 156.249 -106.071
-GLY 119 3.776 123.439 96.919 0.000 0.000 0.000
-LEU 120 3.793 126.507 44.015 2.115 171.281 -167.050
-ASN 121 3.806 125.039 -17.008 2.004 117.308 -81.155
-GLU 122 3.824 125.506 -126.036 0.756 130.075 -74.743
-ASP 123 3.807 97.791 -85.432 1.976 141.161 -111.375
-GLU 124 3.814 92.267 42.351 2.774 131.605 -103.565
-ILE 125 3.805 88.111 52.978 1.921 136.764 -85.355
-GLN 126 3.801 88.665 55.049 0.757 128.322 -76.000
-LYS 127 3.806 90.930 47.497 3.030 129.837 -30.176
-MET 128 3.838 90.548 49.631 2.189 154.336 -25.714
-VAL 129 3.790 92.665 53.183 1.461 142.738 -72.464
-ARG 130 3.822 89.030 46.373 3.820 122.087 -96.311
-ASP 131 3.810 94.575 51.048 1.975 143.807 -116.424
-ALA 132 3.801 93.447 43.938 0.762 127.471 -73.559
-GLU 133 3.805 88.806 56.647 0.755 128.481 -76.852
-ALA 134 3.784 92.057 42.693 0.761 126.849 -75.756
-ASN 135 3.822 89.587 52.935 1.975 138.635 -151.238
-ALA 136 3.797 100.815 38.004 0.757 131.091 -74.313
-GLU 137 3.812 92.499 121.417 0.766 128.629 -73.259
-ALA 138 3.807 96.554 43.752 0.763 126.496 -75.381
-ASP 139 3.806 87.783 50.230 1.972 148.760 -119.612
-ARG 140 3.796 91.494 50.559 3.870 149.459 -47.648
-LYS 141 3.808 88.949 51.940 2.780 156.871 -130.851
-PHE 142 3.817 90.416 48.837 2.977 131.483 -16.521
-GLU 143 3.802 91.147 49.084 0.762 129.825 -73.041
-GLU 144 3.803 93.893 51.751 2.829 119.574 -72.324
-LEU 145 3.824 90.420 45.282 2.095 141.985 -37.946
-VAL 146 3.810 90.579 56.224 1.462 144.808 -77.012
-GLN 147 3.823 90.246 44.656 2.480 151.065 -29.606
-THR 148 3.809 88.098 54.487 1.456 139.371 -72.764
-ARG 149 3.807 94.622 43.856 0.759 128.145 -74.870
-ASN 150 3.805 92.046 48.515 2.002 143.426 -124.427
-GLN 151 3.831 92.076 47.794 2.817 135.291 -100.566
-GLY 152 3.802 89.389 50.319 0.000 0.000 0.000
-ASP 153 3.817 90.979 48.557 1.985 134.290 -31.449
-HIS 154 3.812 90.152 53.074 2.703 127.487 -22.628
-LEU 155 3.797 89.849 48.536 2.107 151.130 -67.385
-LEU 156 3.782 91.948 48.937 2.103 135.300 -39.634
-HIS 157 3.825 93.595 46.133 2.747 142.858 -25.947
-SER 158 3.820 94.692 43.158 1.262 138.686 -91.597
-THR 159 3.783 95.802 45.357 1.461 143.946 -74.888
-ARG 160 3.821 91.265 51.678 4.083 143.386 -110.473
-LYS 161 3.822 90.837 52.193 0.764 125.635 -71.759
-GLN 162 3.782 90.836 48.255 2.777 134.345 -109.439
-VAL 163 3.828 93.320 49.604 1.466 139.839 -69.340
-GLU 164 3.801 90.306 55.531 0.764 122.939 -71.453
-GLU 165 3.794 92.518 45.207 0.760 132.924 -79.101
-ALA 166 3.802 89.870 50.150 0.761 130.795 -75.007
-GLY 167 3.798 95.561 49.604 0.000 0.000 0.000
-ASP 168 3.812 111.104 158.019 1.976 139.384 -126.386
-LYS 169 3.790 90.059 1.071 3.216 139.411 -102.499
-LEU 170 3.796 86.914 78.134 2.100 157.843 2.941
-PRO 171 3.856 113.484 80.989 1.401 127.012 -140.453
-ALA 172 3.821 115.966 -123.821 0.757 129.803 -73.813
-ASP 173 3.833 95.509 -119.181 1.997 133.671 -110.414
-ASP 174 3.807 89.480 53.085 1.969 139.031 -115.885
-LYS 175 3.794 95.951 46.283 2.968 141.575 -34.495
-THR 176 3.794 90.718 50.265 1.447 142.001 -72.333
-ALA 177 3.802 93.432 52.956 0.760 124.542 -72.910
-ILE 178 3.798 92.458 42.113 1.916 138.307 -83.232
-GLU 179 3.783 95.303 50.118 2.770 149.333 -111.161
-SER 180 3.793 93.925 47.479 1.268 134.736 -93.471
-ALA 181 3.809 88.196 51.365 0.755 129.750 -78.686
-LEU 182 3.802 90.238 48.748 2.114 145.859 -106.913
-THR 183 3.791 91.988 52.870 1.442 141.241 -68.960
-ALA 184 3.805 89.936 47.894 0.762 126.730 -74.242
-LEU 185 3.811 90.561 48.127 2.080 142.843 -38.781
-GLU 186 3.799 92.928 50.172 2.744 146.356 -54.989
-THR 187 3.805 89.892 52.311 1.452 140.203 -71.288
-ALA 188 3.803 91.000 49.989 0.759 126.556 -74.384
-LEU 189 3.804 91.938 50.782 2.101 145.973 -115.710
-LYS 190 3.826 87.672 60.407 2.977 143.058 -124.709
-GLY 191 3.808 91.003 62.727 0.000 0.000 0.000
-GLU 192 3.810 137.667 61.919 2.259 144.910 -169.502
-ASP 193 3.801 99.306 -120.261 1.988 154.984 -2.796
-LYS 194 3.811 108.124 114.317 3.162 134.200 -42.661
-ALA 195 3.783 94.507 -171.705 0.764 129.094 -74.323
-ALA 196 3.804 90.146 52.104 0.761 129.518 -75.134
-ILE 197 3.822 91.902 51.416 1.929 135.871 -84.174
-GLU 198 3.801 90.242 47.607 2.804 135.587 -98.522
-ALA 199 3.819 89.738 48.228 0.757 126.974 -73.552
-LYS 200 3.779 92.036 56.106 2.555 138.690 -164.731
-MET 201 3.814 92.854 44.761 2.525 139.841 -89.359
-GLN 202 3.804 86.971 51.998 2.770 136.598 -52.839
-GLU 203 3.810 93.068 50.817 2.779 133.395 -47.738
-LEU 204 3.807 88.950 49.459 2.088 146.049 -44.145
-ALA 205 3.818 90.099 50.222 0.766 131.454 -76.275
-GLN 206 3.807 89.605 50.477 2.800 138.285 -108.190
-VAL 207 3.810 96.491 52.163 1.452 131.179 -99.656
-SER 208 3.832 101.620 34.537 1.282 143.635 -121.055
-GLN 209 3.831 98.740 70.541 2.800 146.292 -63.020
-LYS 210 3.814 95.192 110.680 2.590 151.502 8.740
-LEU 211 3.820 91.807 44.557 2.026 141.113 -37.360
-MET 212 3.799 90.344 50.640 1.943 147.665 -154.591
-GLU 213 3.814 90.445 51.230 2.639 115.521 -43.325
-ILE 214 3.810 91.258 51.770 1.899 136.411 -83.275
-ALA 215 3.813 95.482 42.242 0.760 127.743 -75.533
-GLN 216 3.804 89.576 48.196 2.380 147.752 19.775
-D 217 5.724 108.872 -164.593 0.000 180.000 180.000
-ASN 218 16.379 153.925 0.000 2.010 91.772 -168.323
-ARG 219 3.841 137.249 32.484 3.520 144.620 87.375
-LEU 220 3.842 122.729 -54.436 2.064 161.053 -160.164
-LEU 221 3.824 133.015 -144.769 2.123 166.937 -153.618
-LEU 222 3.809 129.406 -151.085 2.094 160.774 -111.286
-THR 223 3.829 127.031 -135.203 1.486 147.459 -97.144
-GLY 224 3.920 114.807 -120.050 0.000 0.000 0.000
-
-
-********************************************************************************
- Processor 0: end reading molecular data.
-********************************************************************************
-
-
-Mesoscopic molecular dynamics (MD) calculation.
-
-********************************************************************************
-
- Calling chainbuild
-====================MD calculation start====================
- Initial velocities randomly generated
- Initial velocities
- 0 0.10204 0.04089 0.03598 0.00000 0.00000 0.00000
- 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
- 2 -0.09222 -0.02125 -0.09863 -0.10081 -0.06261 -0.00899
- 3 -0.02274 -0.04397 0.11741 0.00674 -0.01743 -0.00233
- 4 0.01813 0.01891 -0.15042 0.00015 0.07290 -0.08569
- 5 -0.04058 0.04048 0.13052 -0.00403 -0.02642 0.10059
- 6 0.06010 0.08053 -0.10701 0.02393 -0.00582 -0.07454
- 7 -0.01416 -0.14074 0.13988 -0.10982 -0.09032 0.05143
- 8 0.03456 0.03867 -0.02239 -0.03993 -0.05695 -0.09531
- 9 -0.10083 -0.02588 -0.12563 -0.03219 -0.02560 -0.08066
- 10 0.07381 0.03584 0.05136 0.05401 0.03339 0.08988
- 11 0.03723 -0.04959 0.07517 -0.09964 -0.02948 -0.00958
- 12 -0.05986 -0.01406 -0.04048 -0.03918 0.02731 -0.03489
- 13 -0.08412 0.09033 -0.02122 0.00000 0.00000 0.00000
- 14 0.05719 -0.07791 -0.00527 0.07359 -0.03066 0.05493
- 15 0.02498 0.04619 0.05882 0.03925 0.04445 -0.04154
- 16 -0.02074 0.00204 -0.09224 0.03162 0.00110 0.02476
- 17 0.00821 -0.11078 0.04106 0.02299 -0.03325 0.04005
- 18 0.05096 0.06218 0.07031 0.00000 0.00000 0.00000
- 19 -0.04067 0.03207 -0.08032 0.00000 0.00000 0.00000
- 20 -0.00621 0.02116 0.00071 0.05485 -0.01972 -0.03881
- 21 0.05461 -0.06362 0.04080 0.01091 -0.05138 0.03176
- 22 -0.08436 0.08071 -0.00327 -0.04295 0.10831 -0.00865
- 23 0.09157 -0.07351 0.01886 0.02990 -0.00691 0.02560
- 24 -0.01608 0.02830 -0.00912 0.00398 0.01833 0.01985
- 25 -0.02261 0.00657 0.04769 -0.02961 0.03714 -0.07603
- 26 -0.02162 0.05081 0.01865 -0.05841 0.04954 -0.08167
- 27 0.06117 -0.11958 -0.02817 -0.03836 -0.03984 -0.07496
- 28 0.00664 0.03617 0.01124 -0.08746 0.10456 -0.00390
- 29 -0.07918 0.04810 -0.04491 -0.10944 0.02407 -0.00531
- 30 0.03024 -0.03003 -0.07711 -0.04510 -0.00521 -0.01042
- 31 -0.06221 0.05363 0.06225 0.01415 -0.01721 0.11924
- 32 0.06836 -0.02041 -0.01835 0.03362 -0.05933 -0.02889
- 33 -0.03246 0.03377 -0.03090 -0.01430 -0.07764 0.02900
- 34 0.04213 0.00090 0.04409 -0.00276 -0.03468 0.00813
- 35 -0.05216 -0.03894 -0.01695 0.00757 -0.03331 -0.02528
- 36 0.07945 -0.07054 0.02108 -0.02715 0.03312 0.01612
- 37 -0.07713 0.04196 -0.02289 -0.07197 0.02712 -0.01178
- 38 0.06226 0.05176 -0.04952 -0.00148 0.07812 0.02025
- 39 -0.01512 -0.03112 0.08090 0.02962 -0.04268 0.05120
- 40 0.01207 0.00173 0.06160 0.00622 -0.00908 -0.08123
- 41 -0.03743 -0.03151 -0.11479 -0.03644 -0.05543 0.00149
- 42 0.03628 0.05265 0.10445 0.03346 0.00470 0.06131
- 43 -0.03523 -0.17912 -0.03785 -0.01403 -0.04400 -0.04168
- 44 0.02263 0.19093 -0.05182 0.01412 0.12263 -0.02106
- 45 -0.04258 -0.01694 -0.05079 0.02705 -0.07160 -0.00052
- 46 0.05341 -0.05887 0.09398 0.00991 -0.04378 -0.00345
- 47 -0.03877 -0.05621 -0.07170 0.00928 0.00776 -0.06221
- 48 -0.03229 0.02406 0.10199 -0.00737 0.15322 0.08215
- 49 0.03250 0.18773 -0.01932 0.06341 0.06809 -0.05798
- 50 -0.02608 -0.25251 -0.05427 0.02627 -0.07745 -0.01959
- 51 0.07276 0.11504 0.04619 0.05655 0.11686 0.00891
- 52 -0.07623 0.06055 -0.02073 -0.04505 0.00777 0.03297
- 53 0.04851 0.01334 -0.02100 -0.00267 -0.03646 0.00654
- 54 0.04128 0.00807 0.07966 0.00059 -0.03994 0.01573
- 55 -0.07085 -0.05953 -0.12530 -0.02811 -0.01354 -0.00681
- 56 0.04791 -0.03143 0.05564 0.00000 0.00000 0.00000
- 57 -0.00499 -0.03378 -0.02924 0.00834 0.03155 0.01980
- 58 -0.00795 0.03317 0.05832 -0.01750 0.04228 0.00694
- 59 -0.03775 0.03814 -0.12899 -0.05258 0.02342 0.00804
- 60 0.05833 0.07777 0.06078 0.04423 -0.02197 0.08710
- 61 -0.11845 -0.08541 0.08586 -0.00983 -0.00809 -0.05944
- 62 0.16058 0.08896 -0.05467 -0.00248 -0.00904 0.00205
- 63 -0.07717 -0.12937 -0.00895 -0.03494 -0.07321 0.02773
- 64 -0.02338 0.06761 -0.09248 -0.01940 0.02533 0.05274
- 65 -0.05008 -0.05204 0.17344 0.04006 -0.02168 0.05759
- 66 0.04617 -0.00259 -0.00217 0.05345 0.02170 0.05678
- 67 -0.09152 -0.02788 -0.18261 0.05357 0.01853 -0.08686
- 68 0.15998 0.05056 0.15198 0.00000 0.00000 0.00000
- 69 -0.06127 -0.05259 0.02369 -0.03173 0.03921 0.00096
- 70 0.02864 -0.01107 -0.14288 -0.01525 0.03499 -0.01604
- 71 0.03320 0.01155 0.03102 0.04029 0.08120 0.05939
- 72 -0.01798 0.09864 0.11661 -0.01073 0.03148 0.04267
- 73 0.00179 -0.14076 -0.03026 -0.05719 -0.07523 -0.06733
- 74 -0.01806 0.01379 -0.03875 0.00000 0.00000 0.00000
- 75 0.01955 0.07668 0.06839 -0.04941 0.10890 -0.02348
- 76 0.02886 0.00998 -0.06187 -0.03590 0.04036 -0.01858
- 77 -0.05476 -0.02650 -0.11735 -0.05014 0.01978 0.03159
- 78 -0.03080 -0.11998 0.12241 -0.03145 0.01730 0.02521
- 79 0.04514 0.22139 -0.00810 -0.01949 0.12804 0.03835
- 80 0.02363 -0.05296 0.03207 0.01403 -0.05343 0.01437
- 81 -0.07729 -0.06007 -0.00200 0.00000 0.00000 0.00000
- 82 0.06048 0.04184 -0.05429 0.01145 0.02697 -0.05617
- 83 -0.08300 -0.06001 0.02500 -0.03433 0.02732 0.01295
- 84 -0.02205 0.03227 -0.06198 0.09639 0.01426 0.00423
- 85 0.22528 0.00212 0.08898 0.07922 0.03850 0.01942
- 86 -0.23098 -0.02022 -0.02834 -0.13436 0.00926 -0.00466
- 87 0.08016 0.01600 0.00770 0.03329 0.08124 -0.01810
- 88 0.01943 0.05863 0.04988 0.06843 -0.00557 0.01177
- 89 -0.02414 -0.10649 0.02087 -0.02057 -0.02906 0.01533
- 90 -0.02985 0.15971 -0.07423 0.01361 0.05677 -0.05459
- 91 0.04773 -0.12488 0.00638 0.03976 -0.09000 -0.03842
- 92 0.06799 0.02092 0.11132 -0.06909 0.04607 0.04282
- 93 -0.13330 0.01077 -0.14311 -0.09453 -0.01785 -0.07113
- 94 0.05911 -0.05143 -0.08909 0.02716 -0.00704 0.04724
- 95 0.02027 -0.00788 0.11878 0.00000 0.00000 0.00000
- 96 -0.06774 0.08070 -0.02649 -0.02773 -0.03076 -0.00268
- 97 0.04914 -0.05355 0.01022 0.07208 0.01739 0.07194
- 98 0.00491 0.02859 -0.06319 0.02497 0.00933 -0.01302
- 99 -0.04137 -0.06481 0.12817 0.06986 -0.06460 0.07340
-100 0.00892 0.11683 -0.11073 -0.02869 -0.01075 -0.01647
-101 -0.01721 -0.09557 0.09697 0.07578 -0.03725 0.08411
-102 0.06316 0.08272 -0.00282 0.06042 0.04553 -0.03486
-103 -0.00102 -0.00915 -0.02858 -0.01039 -0.02810 -0.05827
-104 -0.05489 0.03169 -0.04771 -0.03469 0.01630 0.00129
-105 -0.05012 -0.06255 0.02946 0.03354 -0.03335 0.05096
-106 0.15720 0.03163 0.01034 -0.00477 0.01640 -0.00158
-107 -0.03707 -0.04347 0.00813 0.00000 0.00000 0.00000
-108 -0.07264 0.01902 -0.00612 -0.00312 0.04273 -0.04826
-109 0.01506 -0.00013 -0.03248 0.02304 0.00915 -0.03016
-110 0.05906 -0.06066 0.05635 0.05631 0.00014 0.07006
-111 -0.09447 -0.00006 0.06415 -0.01963 0.06225 -0.07201
-112 0.08433 0.12507 -0.10530 0.10811 0.08969 -0.05442
-113 0.04732 -0.17060 -0.01610 0.03876 -0.05941 0.09349
-114 -0.08533 0.14112 -0.00730 -0.01094 0.07351 0.00968
-115 -0.05553 -0.05972 0.14554 0.01642 -0.01254 0.04556
-116 0.18223 0.11449 -0.16939 0.04526 -0.03368 -0.14358
-117 -0.12361 -0.06328 0.10574 -0.10587 -0.10713 -0.01312
-118 -0.02107 -0.06729 -0.07279 -0.00167 -0.07479 -0.01076
-119 0.07820 0.07618 0.06977 0.00000 0.00000 0.00000
-120 0.01414 -0.07096 0.00362 0.00372 -0.02285 -0.05458
-121 -0.11286 0.03012 -0.00709 -0.05072 0.02006 -0.03407
-122 -0.00477 0.05408 -0.07887 0.07030 0.01927 -0.01073
-123 0.06026 -0.00362 0.00652 -0.00719 0.00168 -0.00895
-124 0.04511 -0.05999 0.07573 -0.01515 -0.05077 0.02784
-125 -0.05372 -0.02682 -0.05580 0.01671 0.06157 -0.02241
-126 0.01560 0.05834 -0.01601 0.00731 -0.01156 -0.02136
-127 -0.02882 -0.05945 0.03658 -0.00689 -0.01780 0.03013
-128 0.02348 0.03167 0.04174 0.03853 0.00761 -0.03654
-129 0.02143 -0.01541 -0.03531 -0.00807 -0.03713 -0.03816
-130 -0.02261 -0.02720 -0.03309 0.00252 0.00000 -0.02665
-131 -0.01629 -0.02146 0.07765 -0.02080 -0.01220 0.02261
-132 0.07860 0.13527 -0.09742 0.02103 0.11217 -0.07297
-133 -0.08113 -0.07929 -0.01959 -0.09338 -0.03005 -0.00726
-134 0.03950 0.00510 0.07310 -0.00670 -0.02089 0.12536
-135 0.03726 -0.01004 0.00766 -0.01299 -0.04594 0.02159
-136 -0.02364 0.03662 0.03087 -0.00142 -0.03866 0.00758
-137 -0.03131 -0.02431 -0.02727 -0.01479 -0.03530 -0.06293
-138 -0.01343 -0.01716 -0.01227 -0.00793 -0.01827 -0.05948
-139 -0.04191 -0.02344 0.00336 0.01344 0.03879 0.05191
-140 0.00016 -0.01986 -0.02060 0.04730 0.09696 -0.01139
-141 0.04390 0.05077 -0.02817 0.04042 0.04785 0.02550
-142 0.00694 -0.04181 0.06677 -0.00464 0.06743 0.01937
-143 -0.02529 0.07920 -0.03358 -0.02698 0.02663 -0.03048
-144 -0.05855 -0.01871 -0.07544 -0.03762 0.00968 0.02685
-145 0.03157 -0.06356 0.04255 0.03487 -0.01735 0.02501
-146 0.05047 0.09898 0.01584 0.07569 0.01332 0.03491
-147 -0.05167 -0.02839 -0.00283 -0.01250 -0.01536 0.02119
-148 0.12125 0.06954 -0.05047 -0.02417 -0.02453 0.04772
-149 -0.06977 -0.08086 -0.05172 -0.02200 -0.01993 0.00698
-150 -0.02968 0.02955 0.17620 -0.03260 0.05263 0.07481
-151 0.00754 -0.01554 -0.05201 0.05806 -0.03602 -0.05553
-152 0.06454 0.03604 -0.03528 0.00000 0.00000 0.00000
-153 -0.02448 0.00042 -0.01371 -0.01363 -0.08874 0.01381
-154 0.00625 0.00671 0.03653 -0.01456 -0.00624 0.02556
-155 0.00918 -0.07956 -0.00754 0.00482 -0.05745 0.03158
-156 -0.04123 0.15476 -0.04455 -0.05546 0.07625 0.00980
-157 -0.00737 -0.13765 0.02484 0.02569 -0.13364 0.06652
-158 0.05892 0.15506 0.04000 -0.06887 0.04533 0.01209
-159 -0.00116 -0.14986 0.04484 -0.06101 -0.14552 -0.01100
-160 -0.03741 0.01164 -0.03033 -0.04362 0.00497 0.00902
-161 -0.03566 0.03069 -0.08069 0.02051 -0.02037 -0.01735
-162 -0.02317 0.01726 0.05621 0.00067 -0.04691 0.02670
-163 0.15915 -0.13935 0.04020 -0.00302 -0.03025 -0.04269
-164 -0.17864 0.10139 -0.06915 -0.12632 0.08594 -0.01043
-165 0.03055 0.00130 0.04272 0.07564 0.08109 0.03724
-166 0.05632 -0.08309 0.05611 0.07357 -0.04349 0.00335
-167 -0.01833 -0.04458 -0.10777 0.00000 0.00000 0.00000
-168 0.04918 0.20003 0.04058 -0.02325 0.04746 0.03450
-169 -0.02188 -0.10950 0.00510 0.01834 -0.02847 0.05725
-170 -0.06921 0.07285 0.07468 -0.00209 0.02078 0.03136
-171 0.10639 -0.05811 -0.03480 0.05797 -0.01794 -0.10735
-172 -0.06823 -0.01776 -0.09199 0.00705 0.00529 -0.02495
-173 0.03396 0.09884 0.08576 -0.03231 -0.04341 -0.00192
-174 -0.03640 -0.09629 -0.07468 -0.03298 0.02050 -0.06551
-175 0.03086 0.00026 0.04176 0.06035 -0.00820 0.03506
-176 -0.03691 0.01011 0.01911 0.00597 0.05784 -0.01443
-177 0.02038 0.02604 -0.11697 0.05659 -0.07771 0.02082
-178 -0.02495 -0.00008 0.10202 -0.04836 -0.04556 0.06384
-179 -0.02556 -0.01885 0.03208 0.03676 -0.04026 -0.02981
-180 -0.03394 0.02830 -0.06237 0.09317 0.05683 -0.03622
-181 0.08574 -0.01389 0.01295 0.11644 0.05611 -0.01989
-182 0.03220 -0.01264 0.07730 -0.01284 0.06299 -0.07104
-183 0.00485 -0.00705 -0.14702 -0.03566 0.03041 -0.05196
-184 -0.00340 -0.05430 0.05348 -0.01853 0.04307 0.05840
-185 -0.06502 0.08839 0.02305 -0.02650 0.01568 0.01263
-186 -0.02511 0.04277 -0.08714 0.03890 -0.00978 0.06495
-187 0.02373 -0.15328 0.12140 0.04785 -0.05532 0.09036
-188 -0.01796 0.12698 -0.05138 0.08366 0.09390 -0.00478
-189 0.06042 -0.04674 0.05723 -0.04175 -0.00168 0.04025
-190 -0.05012 0.01664 -0.04368 -0.00148 0.01683 -0.06016
-191 -0.02176 0.05267 0.16510 0.00000 0.00000 0.00000
-192 0.06761 -0.04152 -0.10537 0.03064 -0.07114 -0.10245
-193 -0.00283 -0.11266 -0.03317 0.03218 0.02427 -0.03032
-194 -0.01901 0.16890 -0.04089 -0.02986 0.05547 0.00673
-195 0.05448 -0.12163 0.10629 -0.05829 0.00526 -0.01443
-196 -0.13594 0.04072 -0.05686 -0.03776 0.07928 -0.05936
-197 0.12828 0.03125 -0.05407 0.08605 -0.00392 -0.07247
-198 -0.00476 0.00893 0.05422 -0.02404 -0.00822 -0.00328
-199 -0.08991 0.02386 -0.09984 0.01205 0.00493 0.02385
-200 0.05465 -0.03841 0.05398 0.02990 -0.01222 0.01811
-201 -0.00158 0.03791 -0.00802 -0.03508 -0.02514 0.01607
-202 -0.02462 -0.09352 0.06341 -0.00329 -0.03820 0.06909
-203 0.03763 -0.05808 -0.16041 0.04369 0.01025 -0.02516
-204 -0.02348 0.14078 0.19006 -0.04325 0.11050 0.09888
-205 0.06581 -0.09518 -0.03750 0.07015 0.03028 0.01233
-206 -0.14114 0.04057 -0.01090 -0.05053 0.00957 -0.00937
-207 0.16872 -0.04157 -0.09247 0.06297 0.03362 -0.01742
-208 -0.10149 0.03625 0.15744 0.03409 0.14146 0.08809
-209 0.05576 0.04790 -0.11163 -0.00373 0.02938 -0.04211
-210 0.04128 -0.07953 0.02839 0.01492 -0.02583 0.01180
-211 -0.08620 0.07526 0.00291 -0.03235 0.03530 0.02191
-212 0.10118 0.02090 -0.00169 0.01116 -0.02018 0.03398
-213 -0.15602 -0.08154 0.10453 -0.03017 -0.06367 0.04684
-214 0.13155 0.09117 -0.06254 0.03751 -0.05247 -0.07011
-215 -0.09194 0.01694 -0.02417 -0.00260 -0.02235 -0.01190
-216 0.02599 -0.06956 -0.02112 0.01219 -0.08036 0.02891
-217 0.00530 -0.11953 0.12398 0.00000 0.00000 0.00000
-218 -0.04229 0.08589 -0.16978 0.00183 0.06045 -0.04228
-219 0.08519 0.09872 0.14448 0.02493 -0.01434 0.05177
-220 -0.05105 -0.16825 -0.11547 -0.07864 -0.10478 -0.06842
-221 0.02136 0.12714 -0.00816 -0.01591 0.06954 0.05714
-222 0.00173 -0.06242 0.05265 -0.02486 -0.03370 0.03962
-223 -0.02237 -0.05072 -0.02824 0.00544 -0.00415 -0.00829
-224 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
- Calling the zero-angular momentum subroutine
- vcm right after adjustment:
- 1.290537081933336E-017 -7.544713713111742E-019 -4.966169788600077E-018
-
-
- alpha-carbon coordinates centroid coordinates
- X Y Z X Y Z
-D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-VAL( 2) 3.80464 0.00000 0.00000 3.12299 0.22565 -0.22259
-LEU( 3) 3.77171 -3.80165 0.00000 3.02576 -5.61176 -0.87776
-LEU( 4) 7.57635 -3.80165 0.00000 7.86325 -4.27440 -0.52224
-LEU( 5) 10.50327 -1.40392 0.48324 9.96207 -0.05071 2.04944
-ASP( 6) 13.96274 -1.37948 -1.10749 13.59244 -1.13041 -3.03907
-VAL( 7) 16.31235 -1.03226 1.86207 15.46875 -1.49858 2.96528
-THR( 8) 20.01032 -1.12496 2.70272 20.57535 0.22080 2.85549
-PRO( 9) 20.58357 -4.26176 4.78752 21.03314 -4.71421 3.53782
-LEU( 10) 23.79785 -2.97452 6.41577 24.86188 -4.80475 6.54815
-SER( 11) 25.42661 0.39359 7.09180 25.45658 0.69817 8.32804
-LEU( 12) 27.58975 2.00983 4.37365 26.60832 1.43010 2.60825
-GLY( 13) 30.46683 4.37072 5.13472 30.46683 4.37072 5.13472
-ILE( 14) 34.20278 4.96701 4.98461 34.44743 6.76575 4.36518
-GLU( 15) 37.31681 4.35741 6.98767 39.58911 2.81595 7.21356
-THR( 16) 38.50223 7.30647 9.07114 37.30580 7.94412 9.58513
-MET( 17) 41.66993 7.88502 11.14189 42.97690 9.72713 12.29070
-GLY( 18) 42.12704 5.21391 13.79187 42.12704 5.21391 13.79187
-GLY( 19) 40.86606 2.45482 11.49361 40.86606 2.45482 11.49361
-VAL( 20) 37.25125 3.02812 12.48334 36.69841 4.07318 13.35249
-MET( 21) 34.23408 2.78062 10.19358 32.17306 1.54803 9.01547
-THR( 22) 32.35970 6.03783 9.85862 32.90595 7.37628 9.99033
-THR( 23) 28.81729 5.55567 8.58237 27.76268 4.76272 9.18882
-LEU( 24) 27.44374 7.71566 5.77660 28.87250 8.57893 4.85467
-ILE( 25) 24.21512 5.72977 5.17431 23.64567 5.77583 3.33515
-ALA( 26) 22.65128 3.85516 8.08747 22.25227 4.19515 8.63174
-LYS( 27) 21.32417 0.31220 8.13430 20.79526 -2.05301 9.99284
-ASN( 28) 17.74115 -0.15677 6.94652 17.33855 -1.60446 8.19882
-THR( 29) 17.63076 3.08103 5.02287 18.58797 4.18712 5.01293
-THR( 30) 15.23236 3.04018 2.09129 13.92188 3.47351 2.50938
-ILE( 31) 16.69128 3.89011 -1.31219 17.85577 2.45266 -1.86922
-PRO( 32) 17.12969 6.02867 -3.34045 16.08716 6.37692 -4.19869
-THR( 33) 19.06164 8.08010 -0.78502 19.41767 7.42803 0.46990
-LYS( 34) 21.92474 10.60013 -0.83149 22.81466 12.92282 -2.90311
-HIS( 35) 23.98630 11.57644 2.22232 22.19112 10.21051 3.79715
-SER( 36) 27.19567 13.58190 2.59672 27.02158 14.24498 1.54827
-GLN( 37) 29.75990 14.57445 5.22159 30.25336 13.26667 7.62398
-VAL( 38) 32.94672 16.65239 5.10449 33.05279 18.08647 4.82932
-PHE( 39) 36.23671 15.13578 6.24151 34.77674 12.58802 6.21742
-SER( 40) 39.79667 16.44310 6.30921 40.22725 17.49576 6.87392
-THR( 41) 43.43671 15.39146 6.20894 44.15570 16.33534 5.39519
-ALA( 42) 45.14245 13.60605 9.09694 45.18195 12.84393 9.15559
-GLU( 43) 48.60786 15.06525 8.37295 49.10444 14.54519 8.09767
-ASP( 44) 50.11477 18.48340 7.56256 50.63030 19.40939 9.25579
-ASN( 45) 50.74077 19.04078 3.85748 52.40175 19.40473 2.79146
-GLN( 46) 48.85014 15.81974 3.00375 47.08458 13.89159 4.07389
-SER( 47) 48.36331 15.74970 -0.76742 49.31120 15.24249 -1.43615
-ALA( 48) 45.76522 12.98966 -1.04150 46.03169 12.47121 -1.54597
-VAL( 49) 43.12803 11.10114 0.93775 42.06796 12.08556 1.25862
-SER( 50) 42.15031 7.46517 0.43068 43.20428 6.79215 0.57996
-ILE( 51) 38.41738 6.70555 0.43033 37.40754 7.96865 -0.00005
-HIS( 52) 37.89345 3.13386 1.57971 38.63319 0.71542 2.65974
-VAL( 53) 34.20678 2.25637 1.15471 33.35846 2.56819 0.00898
-LEU( 54) 32.79615 -0.11723 3.76514 34.38472 0.17720 5.22327
-GLN( 55) 29.60774 -2.13071 4.29666 27.87520 -3.76168 2.79246
-GLY( 56) 28.84900 -3.51623 7.75555 28.84900 -3.51623 7.75555
-GLU( 57) 27.91241 -2.86073 11.39015 25.79901 -2.64319 11.13955
-ARG( 58) 31.33161 -3.17958 13.03574 32.27926 -5.85907 14.08727
-LYS( 59) 33.22850 -0.26008 14.58581 31.31859 0.24988 15.85077
-ARG( 60) 36.55773 -1.52626 13.28830 39.10975 -3.23867 15.21227
-ALA( 61) 36.80528 -0.79277 9.56405 37.24213 -0.24843 9.25288
-ALA( 62) 38.74020 -4.05088 9.06215 39.39940 -4.22197 9.41219
-ASP( 63) 35.81533 -6.11139 10.39877 36.35776 -6.33604 12.28798
-ASN( 64) 33.51483 -4.75579 7.71372 32.78184 -3.23428 8.74520
-LYS( 65) 33.03381 -5.68001 4.09085 32.51991 -7.02673 1.81131
-SER( 66) 35.30354 -3.66413 1.83706 36.47860 -3.51690 1.42560
-LEU( 67) 33.44335 -2.46101 -1.23613 31.42756 -2.18110 -0.74937
-GLY( 68) 36.52327 -0.86412 -2.78675 36.52327 -0.86412 -2.78675
-GLN( 69) 38.74243 2.22092 -2.55230 41.16735 1.60138 -1.20691
-PHE( 70) 40.09046 5.13106 -4.56017 37.63092 6.82836 -4.53964
-ASN( 71) 42.20725 8.23213 -3.94282 43.92210 7.27875 -3.65380
-LEU( 72) 41.54744 11.93405 -4.33468 40.27980 13.55357 -4.06514
-ASP( 73) 44.85344 13.77769 -4.93296 45.79531 13.31130 -6.66185
-GLY( 74) 45.89344 17.36305 -5.67091 45.89344 17.36305 -5.67091
-ILE( 75) 45.13365 18.62348 -2.16929 44.27750 17.52292 -0.85566
-ASN( 76) 47.13764 21.85302 -1.74999 46.49011 23.03518 -3.19513
-PRO( 77) 49.54602 22.34900 1.19472 50.25138 22.94551 0.12803
-ALA( 78) 47.65734 23.10126 4.40084 46.91782 23.08393 4.20992
-PRO( 79) 47.74520 22.36391 8.10628 47.53064 23.74430 8.16474
-ARG( 80) 46.16404 19.02748 9.02485 45.94715 17.14246 12.20673
-GLY( 81) 42.40074 19.27073 9.51540 42.40074 19.27073 9.51540
-MET( 82) 41.96977 22.31287 7.30715 42.69090 24.10227 8.12161
-PRO( 83) 41.16530 20.81567 3.88480 42.42144 20.23367 4.06937
-GLN( 84) 37.47041 20.14498 3.18117 36.26966 22.58276 3.62409
-ILE( 85) 36.93505 16.81840 1.45438 38.35649 16.03257 1.18749
-GLU( 86) 33.22784 16.31911 0.94516 30.97609 17.54449 -0.08414
-VAL( 87) 32.32494 12.64524 0.65656 33.08009 11.57575 1.28338
-THR( 88) 28.90980 11.77488 -0.76615 28.21482 12.74599 -1.60143
-PHE( 89) 27.18944 8.36563 -0.80833 28.92283 6.59990 0.90236
-ASP( 90) 24.37181 8.26623 -3.37603 23.62194 9.17104 -4.97123
-ILE( 91) 22.24160 5.15112 -3.93045 22.30046 3.82182 -2.54209
-ASP( 92) 19.87046 5.41412 -6.88788 20.86174 4.71930 -8.45969
-ALA( 93) 16.59202 3.64934 -7.75145 16.08104 3.91730 -8.24564
-ASP( 94) 18.52601 0.83260 -9.45212 18.64246 1.38663 -11.34476
-GLY( 95) 20.39633 0.22700 -6.19386 20.39633 0.22700 -6.19386
-ILE( 96) 23.77401 1.37793 -7.56155 23.99553 1.46286 -9.45099
-LEU( 97) 25.99305 3.15317 -4.98794 26.90929 3.12325 -3.06158
-HIS( 98) 27.91614 6.19396 -6.24173 26.30959 6.20218 -8.44021
-VAL( 99) 30.62832 7.41630 -3.82538 31.22476 6.64823 -2.72159
-SER(100) 32.37036 10.73276 -4.50947 31.55911 11.66222 -4.81999
-ALA(101) 35.10253 12.78176 -2.80139 35.72729 12.40039 -2.58833
-LYS(102) 35.48718 16.45898 -3.61876 33.38099 18.17135 -5.02514
-ASP(103) 38.14140 18.92424 -2.48542 40.00046 19.63280 -2.46238
-LYS(104) 36.26277 22.16664 -1.88866 33.75189 21.93608 0.07093
-ASN(105) 39.36878 24.35050 -2.40514 41.32239 24.78980 -2.36504
-SER(106) 40.38259 22.93913 -5.78571 41.03931 21.87521 -5.63057
-GLY(107) 37.05056 21.55219 -6.88250 37.05056 21.55219 -6.88250
-LYS(108) 38.71192 18.28238 -7.89293 41.83773 18.33424 -8.53892
-GLU(109) 36.58748 15.12799 -7.50576 33.83689 14.75774 -7.87375
-GLN(110) 37.07995 11.37458 -7.75430 38.97469 10.91602 -8.73695
-LYS(111) 34.36230 8.73868 -7.79077 31.94150 9.86236 -9.21117
-ILE(112) 33.78600 5.01883 -7.40928 34.46666 3.70668 -6.18325
-THR(113) 30.63539 3.24950 -8.52706 29.92474 3.70284 -9.68803
-ILE(114) 29.50896 0.02505 -6.85386 30.24355 0.00348 -5.10530
-LYS(115) 26.99092 -2.32108 -8.52571 28.22403 -4.39413 -10.19541
-ALA(116) 23.85696 -3.22003 -6.53384 23.15130 -3.13567 -6.79621
-SER(117) 24.92097 -6.86798 -6.41057 25.24817 -7.28734 -7.55982
-SER(118) 28.21833 -6.05769 -4.69037 28.88916 -5.26949 -5.41124
-GLY(119) 28.72995 -6.29196 -0.95638 28.72995 -6.29196 -0.95638
-LEU(120) 27.56120 -9.10055 1.30978 28.56219 -8.94722 3.16707
-ASN(121) 24.91783 -11.68415 0.40226 25.70245 -13.52106 0.56056
-GLU(122) 21.78892 -12.47447 2.45280 21.16521 -12.80645 2.18372
-ASP(123) 23.35637 -14.99619 4.83486 23.00672 -16.85929 4.27673
-GLU(124) 26.48922 -12.86438 5.27123 28.13129 -13.05869 3.04434
-ILE(125) 24.22426 -9.94743 6.18574 23.06644 -9.05316 4.94057
-GLN(126) 22.67612 -12.11509 8.89712 22.27756 -12.74576 8.77024
-LYS(127) 26.12625 -13.17099 10.10951 29.03377 -13.99544 9.89222
-MET(128) 27.25634 -9.50384 10.20272 28.28054 -7.72714 9.43673
-VAL(129) 24.31529 -8.46785 12.35715 22.91246 -8.16649 12.08405
-ARG(130) 24.97859 -11.48926 14.60176 24.20894 -14.60608 12.53222
-ASP(131) 28.67941 -10.71258 15.07111 29.80174 -11.85752 13.91831
-ALA(132) 28.06469 -7.00457 15.63778 27.66855 -6.53836 15.18316
-GLU(133) 25.73624 -7.91049 18.50776 25.05974 -8.23351 18.41773
-ALA(134) 28.11600 -10.56186 19.78164 28.36609 -11.14916 19.36744
-ASN(135) 30.92950 -7.97539 19.82722 32.05511 -9.08585 18.64349
-ALA(136) 29.04744 -4.89603 21.00810 28.32927 -4.86423 21.24518
-GLU(137) 31.30503 -4.47810 24.05085 31.32836 -4.94536 24.65783
-ALA(138) 34.59420 -5.11709 22.24262 34.76311 -5.75574 21.86111
-ASP(139) 33.49913 -2.55128 19.65396 32.75525 -3.32821 18.00081
-ARG(140) 32.68726 -0.01878 22.36204 30.19961 1.30031 25.01766
-LYS(141) 36.16838 -0.55560 23.80975 36.36261 -1.81619 26.27966
-PHE(142) 37.70691 -0.12144 20.34408 38.35995 -0.05728 17.43995
-GLU(143) 35.71251 3.06479 19.77406 34.95330 3.13307 19.75606
-GLU(144) 36.82241 4.65291 23.04607 36.43973 3.38956 25.54865
-LEU(145) 40.43354 3.59104 22.36910 41.96160 2.18836 22.07667
-VAL(146) 40.38883 5.42807 19.03146 39.95472 5.01895 17.69630
-GLN(147) 38.70335 8.43256 20.68895 36.83218 9.83240 21.52062
-THR(148) 41.56213 8.48705 23.20569 41.79767 7.69093 24.40233
-ARG(149) 44.28098 7.96071 20.59307 44.35371 7.34499 20.15487
-ASN(150) 42.85963 10.69826 18.36441 41.81599 9.83349 16.89092
-GLN(151) 42.56620 13.13388 21.30634 40.30011 12.73435 22.93138
-GLY(152) 46.17755 12.38786 22.23137 46.17755 12.38786 22.23137
-ASP(153) 47.28108 12.91464 18.61588 47.24025 12.74146 16.63845
-HIS(154) 45.58367 16.32795 18.58445 43.90633 18.36180 19.18232
-LEU(155) 47.26838 17.18491 21.87763 46.86960 16.98407 23.93661
-LEU(156) 50.64685 16.07932 20.58527 51.95517 14.61477 19.83323
-HIS(157) 50.25282 17.93618 17.26473 49.53883 18.44472 14.66115
-SER(158) 48.81197 21.10145 18.84576 47.57282 21.16983 19.07312
-THR(159) 51.33141 21.30423 21.65988 51.45908 20.58165 22.92317
-ARG(160) 54.23562 21.02461 19.19328 55.44623 17.20043 18.42844
-LYS(161) 52.81654 23.89783 17.11021 52.12735 23.91872 16.78135
-GLN(162) 52.35033 25.99669 20.22154 49.89938 25.32583 21.34191
-VAL(163) 55.91857 25.36246 21.45354 56.64530 24.18232 21.92986
-GLU(164) 57.30815 26.67445 18.16746 57.15264 26.37822 17.48084
-GLU(165) 54.97168 29.66300 18.17988 54.21740 29.63276 18.09563
-ALA(166) 56.01276 30.45113 21.75104 55.87089 30.01908 22.36079
-GLY(167) 59.74892 30.26420 21.09498 59.74892 30.26420 21.09498
-ASP(168) 61.70466 32.19838 23.73489 63.26458 32.94850 22.78107
-LYS(169) 58.46559 33.08370 25.49153 56.22615 34.60010 23.75079
-LEU(170) 58.51200 29.56316 26.91058 57.73227 27.62093 26.73985
-PRO(171) 60.81363 29.17371 29.97927 59.61243 29.58015 30.57462
-ALA(172) 63.52130 26.49099 29.71006 64.26273 26.59255 29.82558
-ASP(173) 62.27861 24.41434 32.68228 62.96228 25.25379 34.36041
-ASP(174) 58.80923 24.31591 31.11844 57.76799 25.77437 31.93330
-LYS(175) 59.97971 23.42843 27.62002 61.30505 23.88147 25.00363
-THR(176) 62.08239 20.58497 28.99327 63.33336 20.55532 29.71952
-ALA(177) 59.16903 19.04130 30.88653 58.80800 19.37332 31.46747
-ILE(178) 56.77513 19.60956 27.99321 55.99946 21.30642 27.55745
-GLU(179) 59.02132 18.06190 25.37177 60.47552 19.80221 23.78182
-SER(180) 59.77208 14.98393 27.45751 60.57271 15.09798 28.43435
-ALA(181) 56.01922 14.54154 27.93746 55.58322 15.02542 28.31997
-LEU(182) 55.47520 14.96354 24.19807 55.14905 16.92581 23.48359
-THR(183) 58.01123 12.26327 23.39065 59.45045 12.17812 23.38550
-ALA(184) 56.38781 9.97600 25.96111 56.33352 10.12315 26.70677
-LEU(185) 52.94314 10.74231 24.52269 51.29760 11.97723 24.21437
-GLU(186) 54.04844 9.99828 20.96537 55.45094 10.96528 18.81481
-THR(187) 55.39592 6.62437 22.09738 56.56341 6.22586 22.86254
-ALA(188) 52.11827 5.83051 23.85596 51.81322 6.24878 24.41070
-LEU(189) 50.09495 6.68907 20.75076 49.61144 8.72037 20.52165
-LYS(190) 51.99085 3.90552 18.93614 54.53684 5.03272 17.88349
-GLY(191) 50.54322 1.28985 21.29541 50.54322 1.28985 21.29541
-GLU(192) 47.10742 -0.06725 22.22959 46.67268 -0.98372 20.21104
-ASP(193) 47.10585 0.76406 25.93862 47.85355 0.54706 27.76789
-LYS(194) 44.40100 3.37401 26.56739 41.35143 4.07678 27.02205
-ALA(195) 45.41719 3.99628 30.15758 45.43522 3.47961 30.71997
-ALA(196) 49.00873 4.58493 29.04923 49.45682 4.07609 28.70451
-ILE(197) 47.91271 7.12253 26.41001 47.09785 6.63970 24.72946
-GLU(198) 45.70608 8.85891 28.97262 43.19833 7.68392 29.41071
-ALA(199) 48.61299 8.85893 31.44977 49.01070 8.25067 31.66014
-LYS(200) 50.85913 10.68569 29.02096 52.68756 8.90603 29.14930
-MET(201) 48.12732 13.17192 28.06907 46.20827 12.63673 26.51825
-GLN(202) 47.68990 13.80896 31.79388 46.97301 12.60265 34.18221
-GLU(203) 51.41285 14.40847 32.33676 53.98697 13.41026 32.02241
-LEU(204) 51.38192 16.82276 29.39316 51.36762 17.17726 27.33603
-ALA(205) 48.37215 18.62822 30.89704 47.67251 18.33570 31.00530
-GLN(206) 50.21626 18.88051 34.21816 49.82684 16.54352 35.71004
-VAL(207) 53.40251 20.43603 32.82446 54.35215 19.37314 32.54598
-SER(208) 52.02024 22.63045 30.00388 51.74768 21.85175 29.02273
-GLN(209) 50.30785 25.31146 32.13815 49.31704 25.59424 34.74171
-LYS(210) 52.75548 28.09151 31.22926 54.22405 30.21985 31.36854
-LEU(211) 52.67161 27.12292 27.53519 53.02834 25.90595 25.95508
-MET(212) 48.87341 27.18003 27.58284 48.35147 25.33810 27.25140
-GLU(213) 48.91563 30.66198 29.13810 50.47210 32.22176 30.59022
-ILE(214) 51.25779 31.94019 26.41795 53.14113 31.70216 26.47301
-ALA(215) 49.47570 30.17676 23.54454 49.40600 29.42351 23.47149
-GLN(216) 46.14887 31.49246 24.83771 44.74271 32.56969 26.42661
-D (217) 41.90666 28.55440 22.36002 41.90666 28.55440 22.36002
-ASN(218) 35.83373 17.10882 12.34057 36.08057 18.99217 12.99709
-ARG(219) 36.86647 13.63217 11.07512 35.91679 10.97444 13.17841
-LEU(220) 40.25090 12.95692 9.38759 41.35670 14.12239 10.68358
-LEU(221) 41.33466 10.62907 6.55367 39.66018 10.62511 5.24850
-LEU(222) 44.70963 8.97271 5.94204 45.09347 7.65736 7.52588
-THR(223) 46.59523 8.73948 2.61774 47.60869 9.81163 2.43634
-GLY(224) 47.30205 5.08731 1.38034 47.30205 5.08731 1.38034
-
-Geometry of the virtual chain.
- Res d Theta Phi Dsc Alpha Omega
-D 1 0.000 0.000 0.000 0.000 0.000 0.000
-VAL 2 3.805 0.000 0.000 0.752 64.366 160.827
-LEU 3 3.802 89.504 0.000 2.146 147.232 -49.102
-LEU 4 3.805 89.504 180.000 0.761 145.987 -79.650
-LEU 5 3.814 140.115 11.395 2.139 170.754 -143.782
-ASP 6 3.808 130.411 -147.350 1.982 153.142 -151.930
-VAL 7 3.803 103.635 -130.205 1.465 151.142 -101.647
-THR 8 3.793 140.640 172.239 1.468 148.381 -108.295
-PRO 9 3.810 106.742 -111.483 1.403 91.890 -105.463
-LEU 10 3.826 94.720 -157.436 2.121 162.485 -132.796
-SER 11 3.802 137.190 21.985 1.274 163.528 -111.570
-LEU 12 3.831 119.304 -85.669 2.101 162.962 -157.877
-GLY 13 3.799 123.205 -151.734 0.000 180.000 180.000
-ILE 14 3.786 146.851 114.970 1.918 138.447 -86.903
-GLU 15 3.752 140.542 -88.030 2.755 152.523 -28.111
-THR 16 3.800 115.178 -97.974 1.450 150.173 -99.259
-MET 17 3.828 132.212 -172.776 2.534 144.691 -47.340
-GLY 18 3.790 111.805 -56.902 0.000 180.000 180.000
-GLY 19 3.806 92.794 38.234 0.000 180.000 180.000
-VAL 20 3.791 92.788 -87.621 1.467 143.322 -60.954
-MET 21 3.796 126.194 143.290 2.675 143.309 -20.759
-THR 22 3.773 113.089 -118.080 1.452 172.171 -63.183
-THR 23 3.796 112.569 -160.833 1.452 167.551 -48.151
-LEU 24 3.798 120.906 -132.878 1.907 148.910 -125.048
-ILE 25 3.838 97.232 170.225 1.926 171.779 -163.410
-ALA 26 3.801 118.753 29.297 0.756 152.059 -67.654
-LYS 27 3.784 127.998 -134.181 3.054 133.324 -45.755
-ASN 28 3.804 116.230 -84.882 1.956 140.234 -157.929
-THR 29 3.768 94.651 20.664 1.463 164.422 -61.195
-THR 30 3.788 113.855 152.239 1.442 147.785 -102.327
-ILE 31 3.799 116.600 -123.999 1.932 166.513 80.412
-PRO 32 2.980 145.771 -96.357 1.395 144.347 -101.895
-THR 33 3.804 90.258 58.984 1.458 142.473 -72.626
-LYS 34 3.814 136.826 149.508 3.237 158.671 -37.884
-HIS 35 3.812 124.431 -162.645 2.751 154.805 -178.096
-SER 36 3.803 132.097 169.410 1.253 156.005 -126.337
-GLN 37 3.801 140.800 -172.937 2.779 156.850 -50.530
-VAL 38 3.806 133.321 179.297 1.464 169.788 -45.152
-PHE 39 3.797 119.881 -123.174 2.937 148.223 -151.994
-SER 40 3.793 132.915 177.122 1.270 147.792 -46.605
-THR 41 3.790 143.636 -152.950 1.439 149.674 -103.100
-ALA 42 3.800 122.778 -70.913 0.765 131.466 -79.446
-GLU 43 3.829 94.790 -149.676 0.770 157.207 -80.440
-ASP 44 3.822 137.530 46.173 1.998 164.455 -147.746
-ASN 45 3.799 113.763 -98.584 2.007 143.090 -73.792
-GLN 46 3.831 90.725 8.870 2.825 155.964 -38.381
-SER 47 3.803 107.434 170.028 1.266 118.713 -79.163
-ALA 48 3.800 99.927 -166.126 0.771 149.139 -86.887
-VAL 49 3.800 142.925 20.547 1.482 146.474 -101.824
-SER 50 3.799 125.785 -147.856 1.259 160.320 -139.229
-ILE 51 3.809 116.298 -135.654 1.673 170.431 168.832
-HIS 52 3.788 108.874 -152.738 2.750 150.021 -3.256
-VAL 53 3.813 108.471 -172.977 1.459 170.726 -58.232
-LEU 54 3.800 115.219 -146.278 2.176 163.094 -153.332
-GLN 55 3.808 137.475 -169.635 2.815 152.552 -41.543
-GLY 56 3.803 119.122 -164.119 0.000 180.000 180.000
-GLU 57 3.810 148.658 68.347 2.139 148.580 -175.667
-ARG 58 3.808 100.201 -100.486 3.030 160.426 77.878
-LYS 59 3.811 123.955 111.448 2.347 133.477 -161.107
-ARG 60 3.791 92.409 -141.120 3.626 178.514 -45.766
-ALA 61 3.804 109.139 75.778 0.764 126.256 -74.260
-ALA 62 3.822 89.836 -145.134 0.766 132.619 -79.758
-ASP 63 3.819 91.504 60.224 1.978 139.971 -139.400
-ASN 64 3.787 91.373 58.634 1.979 162.368 -157.463
-LYS 65 3.770 132.159 80.491 2.697 137.901 12.370
-SER 66 3.781 111.442 -90.289 1.254 149.636 -37.128
-LEU 67 3.788 110.985 -136.797 2.093 147.025 -128.302
-GLY 68 3.800 93.813 -176.671 0.000 180.000 180.000
-GLN 69 3.808 141.976 -77.675 2.842 137.010 -79.530
-PHE 70 3.784 142.951 -122.561 2.988 100.672 -85.427
-ASN 71 3.805 137.637 175.720 1.983 160.579 -149.139
-LEU 72 3.781 133.166 -119.287 2.074 153.369 -20.645
-ASP 73 3.832 109.675 -153.816 2.023 117.705 -72.275
-GLY 74 3.805 135.997 176.317 0.000 180.000 180.000
-ILE 75 3.798 94.543 72.016 1.916 167.670 -109.399
-ASN 76 3.824 106.052 159.243 1.976 164.760 -162.056
-PRO 77 3.836 121.491 -125.899 1.411 121.566 -136.218
-ALA 78 3.796 111.195 -76.201 0.764 142.544 -89.854
-PRO 79 3.779 141.063 141.846 1.398 125.474 -134.064
-ARG 80 3.805 113.463 -82.743 3.705 119.273 -55.912
-GLY 81 3.803 112.725 -85.742 0.000 180.000 180.000
-MET 82 3.784 95.098 24.955 2.094 161.628 -132.598
-PRO 83 3.821 103.395 92.790 1.397 129.625 -137.667
-GLN 84 3.821 115.934 88.374 2.753 156.633 -147.211
-ILE 85 3.786 112.023 -137.895 1.646 165.989 -175.607
-GLU 86 3.775 108.456 178.442 2.762 153.075 -38.769
-VAL 87 3.794 111.839 -155.520 1.452 169.256 -72.412
-THR 88 3.801 117.649 -164.040 1.457 169.343 -69.420
-PHE 89 3.819 127.833 -169.465 3.008 158.753 153.425
-ASP 90 3.813 111.319 -161.804 1.981 152.001 -21.351
-ILE 91 3.814 122.127 -179.977 1.923 169.179 -126.313
-ASP 92 3.800 113.898 -172.658 1.984 117.387 -83.198
-ALA 93 3.822 132.778 -156.167 0.760 128.239 -77.049
-ASP 94 3.817 90.389 -88.041 1.976 139.645 -130.163
-GLY 95 3.805 89.139 57.212 0.000 180.000 180.000
-ILE 96 3.822 94.591 -112.803 1.904 165.173 -104.374
-LEU 97 3.834 114.254 145.912 2.133 152.702 -13.611
-HIS 98 3.810 116.154 -139.595 2.723 145.161 -176.221
-VAL 99 3.833 113.844 -167.746 1.471 170.385 -48.900
-SER 100 3.808 119.224 -170.684 1.272 138.007 -80.005
-ALA 101 3.818 135.585 -179.956 0.762 154.604 -91.538
-LYS 102 3.787 119.817 -161.501 3.057 166.630 -40.552
-ASP 103 3.796 129.593 -174.529 1.990 148.894 -26.662
-LYS 104 3.795 104.818 -141.447 3.193 150.057 -117.572
-ASN 105 3.832 93.697 -155.842 2.003 124.634 -29.504
-SER 106 3.801 97.149 52.903 1.260 114.072 -83.503
-GLY 107 3.772 99.179 22.308 0.000 180.000 180.000
-LYS 108 3.804 90.429 -132.794 3.192 170.949 -114.494
-GLU 109 3.823 116.081 147.985 2.800 150.403 -44.764
-GLN 110 3.794 137.529 -171.740 2.183 156.230 99.788
-LYS 111 3.786 126.602 -169.277 3.023 161.761 -87.129
-ILE 112 3.784 142.452 -165.477 1.920 154.054 -47.876
-THR 113 3.782 123.848 -163.305 1.435 173.925 -81.646
-ILE 114 3.803 120.882 -153.360 1.897 166.755 -151.159
-LYS 115 3.826 121.502 -162.003 2.934 147.617 -94.385
-ALA 116 3.821 117.148 -124.831 0.758 131.780 -80.316
-SER 117 3.802 90.751 -115.569 1.266 116.654 -85.408
-SER 118 3.806 93.028 58.228 1.261 156.249 -106.071
-GLY 119 3.776 123.439 96.919 0.000 180.000 180.000
-LEU 120 3.793 126.507 44.015 2.115 171.281 -167.050
-ASN 121 3.806 125.039 -17.008 2.004 117.308 -81.155
-GLU 122 3.824 125.506 -126.036 0.756 130.075 -74.743
-ASP 123 3.807 97.791 -85.432 1.976 141.161 -111.375
-GLU 124 3.814 92.267 42.351 2.774 131.605 -103.565
-ILE 125 3.805 88.111 52.978 1.921 136.764 -85.355
-GLN 126 3.801 88.665 55.049 0.757 128.322 -76.000
-LYS 127 3.806 90.930 47.497 3.030 129.837 -30.176
-MET 128 3.838 90.548 49.631 2.189 154.336 -25.714
-VAL 129 3.790 92.665 53.183 1.461 142.738 -72.464
-ARG 130 3.822 89.030 46.373 3.820 122.087 -96.311
-ASP 131 3.810 94.575 51.048 1.975 143.807 -116.424
-ALA 132 3.801 93.447 43.938 0.762 127.471 -73.559
-GLU 133 3.805 88.806 56.647 0.755 128.481 -76.852
-ALA 134 3.784 92.057 42.693 0.761 126.849 -75.756
-ASN 135 3.822 89.587 52.935 1.975 138.635 -151.238
-ALA 136 3.797 100.815 38.004 0.757 131.091 -74.313
-GLU 137 3.812 92.499 121.417 0.766 128.629 -73.259
-ALA 138 3.807 96.554 43.752 0.763 126.496 -75.381
-ASP 139 3.806 87.783 50.230 1.972 148.760 -119.612
-ARG 140 3.796 91.494 50.559 3.870 149.459 -47.648
-LYS 141 3.808 88.949 51.940 2.780 156.871 -130.851
-PHE 142 3.817 90.416 48.837 2.977 131.483 -16.521
-GLU 143 3.802 91.147 49.084 0.762 129.825 -73.041
-GLU 144 3.803 93.893 51.751 2.829 119.574 -72.324
-LEU 145 3.824 90.420 45.282 2.095 141.985 -37.946
-VAL 146 3.810 90.579 56.224 1.462 144.808 -77.012
-GLN 147 3.823 90.246 44.656 2.480 151.065 -29.606
-THR 148 3.809 88.098 54.487 1.456 139.371 -72.764
-ARG 149 3.807 94.622 43.856 0.759 128.145 -74.870
-ASN 150 3.805 92.046 48.515 2.002 143.426 -124.427
-GLN 151 3.831 92.076 47.794 2.817 135.291 -100.566
-GLY 152 3.802 89.389 50.319 0.000 180.000 180.000
-ASP 153 3.817 90.979 48.557 1.985 134.290 -31.449
-HIS 154 3.812 90.152 53.074 2.703 127.487 -22.628
-LEU 155 3.797 89.849 48.536 2.107 151.130 -67.385
-LEU 156 3.782 91.948 48.937 2.103 135.300 -39.634
-HIS 157 3.825 93.595 46.133 2.747 142.858 -25.947
-SER 158 3.820 94.692 43.158 1.262 138.686 -91.597
-THR 159 3.783 95.802 45.357 1.461 143.946 -74.888
-ARG 160 3.821 91.265 51.678 4.083 143.386 -110.473
-LYS 161 3.822 90.837 52.193 0.764 125.635 -71.759
-GLN 162 3.782 90.836 48.255 2.777 134.345 -109.439
-VAL 163 3.828 93.320 49.604 1.466 139.839 -69.340
-GLU 164 3.801 90.306 55.531 0.764 122.939 -71.453
-GLU 165 3.794 92.518 45.207 0.760 132.924 -79.101
-ALA 166 3.802 89.870 50.150 0.761 130.795 -75.007
-GLY 167 3.798 95.561 49.604 0.000 180.000 180.000
-ASP 168 3.812 111.104 158.019 1.976 139.384 -126.386
-LYS 169 3.790 90.059 1.071 3.216 139.411 -102.499
-LEU 170 3.796 86.914 78.134 2.100 157.843 2.941
-PRO 171 3.856 113.484 80.989 1.401 127.012 -140.453
-ALA 172 3.821 115.966 -123.821 0.757 129.803 -73.813
-ASP 173 3.833 95.509 -119.181 1.997 133.671 -110.414
-ASP 174 3.807 89.480 53.085 1.969 139.031 -115.885
-LYS 175 3.794 95.951 46.283 2.968 141.575 -34.495
-THR 176 3.794 90.718 50.265 1.447 142.001 -72.333
-ALA 177 3.802 93.432 52.956 0.760 124.542 -72.910
-ILE 178 3.798 92.458 42.113 1.916 138.307 -83.232
-GLU 179 3.783 95.303 50.118 2.770 149.333 -111.161
-SER 180 3.793 93.925 47.479 1.268 134.736 -93.471
-ALA 181 3.809 88.196 51.365 0.755 129.750 -78.686
-LEU 182 3.802 90.238 48.748 2.114 145.859 -106.913
-THR 183 3.791 91.988 52.870 1.442 141.241 -68.960
-ALA 184 3.805 89.936 47.894 0.762 126.730 -74.242
-LEU 185 3.811 90.561 48.127 2.080 142.843 -38.781
-GLU 186 3.799 92.928 50.172 2.744 146.356 -54.989
-THR 187 3.805 89.892 52.311 1.452 140.203 -71.288
-ALA 188 3.803 91.000 49.989 0.759 126.556 -74.384
-LEU 189 3.804 91.938 50.782 2.101 145.973 -115.710
-LYS 190 3.826 87.672 60.407 2.977 143.058 -124.709
-GLY 191 3.808 91.003 62.727 0.000 180.000 180.000
-GLU 192 3.810 137.667 61.919 2.259 144.910 -169.502
-ASP 193 3.801 99.306 -120.261 1.988 154.984 -2.796
-LYS 194 3.811 108.124 114.317 3.162 134.200 -42.661
-ALA 195 3.783 94.507 -171.705 0.764 129.094 -74.323
-ALA 196 3.804 90.146 52.104 0.761 129.518 -75.134
-ILE 197 3.822 91.902 51.416 1.929 135.871 -84.174
-GLU 198 3.801 90.242 47.607 2.804 135.587 -98.522
-ALA 199 3.819 89.738 48.228 0.757 126.974 -73.552
-LYS 200 3.779 92.036 56.106 2.555 138.690 -164.731
-MET 201 3.814 92.854 44.761 2.525 139.841 -89.359
-GLN 202 3.804 86.971 51.998 2.770 136.598 -52.839
-GLU 203 3.810 93.068 50.817 2.779 133.395 -47.738
-LEU 204 3.807 88.950 49.459 2.088 146.049 -44.145
-ALA 205 3.818 90.099 50.222 0.766 131.454 -76.275
-GLN 206 3.807 89.605 50.477 2.800 138.285 -108.190
-VAL 207 3.810 96.491 52.163 1.452 131.179 -99.656
-SER 208 3.832 101.620 34.537 1.282 143.635 -121.055
-GLN 209 3.831 98.740 70.541 2.800 146.292 -63.020
-LYS 210 3.814 95.192 110.680 2.590 151.502 8.740
-LEU 211 3.820 91.807 44.557 2.026 141.113 -37.360
-MET 212 3.799 90.344 50.640 1.943 147.665 -154.591
-GLU 213 3.814 90.445 51.230 2.639 115.521 -43.325
-ILE 214 3.810 91.258 51.770 1.899 136.411 -83.275
-ALA 215 3.813 95.482 42.242 0.760 127.743 -75.533
-GLN 216 3.804 89.576 48.196 2.380 147.752 19.775
-D 217 5.724 108.872 -164.593 0.000 180.000 180.000
-ASN 218 16.379 153.925 0.000 2.010 91.772 -168.323
-ARG 219 3.841 137.249 32.484 3.520 144.620 87.375
-LEU 220 3.842 122.729 -54.436 2.064 161.053 -160.164
-LEU 221 3.824 133.015 -144.769 2.123 166.937 -153.618
-LEU 222 3.809 129.406 -151.085 2.094 160.774 -111.286
-THR 223 3.829 127.031 -135.203 1.486 147.459 -97.144
-GLY 224 3.920 114.807 -120.050 0.000 180.000 180.000
- Potential energy and its components
-
-Virtual-chain energies:
-
-EVDW= 2.199487E+04 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 7.829844E+02 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.339956E+03 WEIGHT= 1.095840D+00 (p-p)
-EVDWPP= -5.437736E+02 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 1.239922E+04 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.433539E+02 WEIGHT= 1.138730D+00 (bending)
-ESC= 2.758162E+02 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 2.341222E+02 WEIGHT= 3.042368D+00 (torsional)
-ETORSD= 1.149800E+01 WEIGHT= 1.889640D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -1.023075E+03 WEIGHT= 4.621459D-01 (multi-body)
-ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
-ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
-EELLO= -1.778137E+02 WEIGHT= 1.929232D-01 (electrostatic-local)
-ETURN3= 2.530101E+02 WEIGHT= 2.029833D+00 (turns, 3rd order)
-ETURN4= 3.390650E+00 WEIGHT= 7.136877D-01 (turns, 4th order)
-ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
-ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
-EDIHC= 0.000000E+00 (dihedral angle constraints)
-ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
-UCONST= 0.000000E+00 (Constraint energy)
-ETOT= 4.226752E+04 (total)
- roznica -7.229772336359019E-013 1
-
-Initial:
- Kinetic energy 6.16299E+01
- Potential energy 4.22675E+04
- Total energy 4.23292E+04
-
- Maximum acceleration 5.15834E+03
-
- roznica 5.505313535048018E-005 1
- roznica 3.162315116806980E-004 1
- roznica 8.105862517950868E-004 1
- roznica 1.541598566079383E-003 1
- roznica 2.509125847318661E-003 1
- roznica 3.706946126981414E-003 1
- roznica 5.119062098497551E-003 1
- roznica 6.733379010721130E-003 1
- roznica 8.575799327352307E-003 1
- roznica 1.069197946705014E-002 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ALA 26
- 14 LEU 10 LYS 27
- 15 LEU 10 GLN 55
- 16 LEU 10 GLY 56
- 17 SER 11 THR 23
- 18 SER 11 LEU 24
- 19 SER 11 ILE 25
- 20 SER 11 ALA 26
- 21 SER 11 LEU 54
- 22 SER 11 GLN 55
- 23 LEU 12 THR 22
- 24 LEU 12 THR 23
- 25 LEU 12 LEU 24
- 26 LEU 12 VAL 53
- 27 LEU 12 LEU 54
- 28 GLY 13 MET 21
- 29 GLY 13 THR 22
- 30 GLY 13 THR 23
- 31 GLY 13 HIS 52
- 32 GLY 13 VAL 53
- 33 GLY 13 LEU 54
- 34 ILE 14 VAL 20
- 35 ILE 14 MET 21
- 36 ILE 14 ILE 51
- 37 ILE 14 HIS 52
- 38 ILE 14 VAL 53
- 39 GLU 15 MET 17
- 40 GLU 15 GLY 19
- 41 GLU 15 VAL 20
- 42 GLU 15 MET 21
- 43 THR 16 GLY 18
- 44 THR 16 GLY 19
- 45 THR 16 ARG 219
- 46 THR 16 LEU 220
- 47 THR 16 LEU 221
- 48 MET 17 GLY 19
- 49 GLY 18 VAL 20
- 50 GLY 19 LYS 59
- 51 GLY 19 ARG 60
- 52 GLY 19 ALA 61
- 53 VAL 20 LYS 59
- 54 VAL 20 ARG 60
- 55 THR 23 ILE 25
- 56 ALA 26 ASN 28
- 57 LYS 27 THR 29
- 58 THR 30 PRO 32
- 59 ILE 31 THR 33
- 60 ILE 31 ILE 91
- 61 ILE 31 ASP 92
- 62 PRO 32 ASP 90
- 63 PRO 32 ILE 91
- 64 PRO 32 ASP 92
- 65 THR 33 PHE 89
- 66 THR 33 ASP 90
- 67 LYS 34 THR 88
- 68 LYS 34 PHE 89
- 69 HIS 35 VAL 87
- 70 HIS 35 THR 88
- 71 SER 36 GLU 86
- 72 SER 36 VAL 87
- 73 GLN 37 ILE 85
- 74 GLN 37 GLU 86
- 75 VAL 38 GLN 84
- 76 VAL 38 ILE 85
- 77 VAL 38 GLU 86
- 78 PHE 39 PRO 83
- 79 PHE 39 GLN 84
- 80 PHE 39 ILE 85
- 81 PHE 39 ASN 218
- 82 PHE 39 ARG 219
- 83 PHE 39 LEU 220
- 84 SER 40 ARG 80
- 85 SER 40 GLY 81
- 86 SER 40 MET 82
- 87 SER 40 PRO 83
- 88 SER 40 ARG 219
- 89 SER 40 LEU 220
- 90 THR 41 GLU 43
- 91 THR 41 ARG 80
- 92 THR 41 LEU 220
- 93 THR 41 LEU 221
- 94 ALA 42 ARG 80
- 95 GLU 43 ASN 45
- 96 GLU 43 PRO 79
- 97 GLU 43 ARG 80
- 98 ASP 44 GLN 46
- 99 ASP 44 PRO 77
-100 ASP 44 ALA 78
-101 ASP 44 PRO 79
-102 ASN 45 SER 47
-103 ASN 45 PRO 77
-104 GLN 46 ALA 48
-105 GLN 46 ILE 75
-106 SER 47 LEU 72
-107 SER 47 ASP 73
-108 SER 47 GLY 74
-109 ALA 48 ASN 71
-110 ALA 48 LEU 72
-111 ALA 48 LEU 222
-112 VAL 49 PHE 70
-113 VAL 49 ASN 71
-114 VAL 49 LEU 221
-115 VAL 49 LEU 222
-116 VAL 49 THR 223
-117 SER 50 GLN 69
-118 SER 50 PHE 70
-119 SER 50 ASN 71
-120 ILE 51 GLY 68
-121 ILE 51 GLN 69
-122 HIS 52 LEU 67
-123 HIS 52 GLY 68
-124 VAL 53 LYS 65
-125 VAL 53 SER 66
-126 VAL 53 LEU 67
-127 LEU 54 ASN 64
-128 LEU 54 LYS 65
-129 LEU 54 SER 66
-130 GLN 55 ASN 64
-131 GLY 56 ARG 58
-132 GLU 57 LYS 59
-133 ARG 58 ARG 60
-134 LYS 59 ALA 61
-135 ARG 60 ALA 62
-136 ARG 60 ASP 63
-137 ALA 61 ASP 63
-138 ALA 62 ASN 64
-139 LYS 65 LEU 67
-140 SER 66 GLY 68
-141 LEU 72 GLY 74
-142 ASP 73 ILE 75
-143 ILE 75 PRO 77
-144 ALA 78 ARG 80
-145 PRO 79 GLY 81
-146 ARG 80 MET 82
-147 GLY 81 PRO 83
-148 GLN 84 GLU 86
-149 GLN 84 LYS 102
-150 GLN 84 ASP 103
-151 ILE 85 ALA 101
-152 ILE 85 LYS 102
-153 GLU 86 SER 100
-154 GLU 86 ALA 101
-155 VAL 87 VAL 99
-156 VAL 87 SER 100
-157 THR 88 HIS 98
-158 THR 88 VAL 99
-159 PHE 89 LEU 97
-160 PHE 89 HIS 98
-161 ASP 90 ILE 96
-162 ASP 90 LEU 97
-163 ILE 91 ALA 93
-164 ILE 91 ASP 94
-165 ILE 91 GLY 95
-166 ILE 91 ILE 96
-167 ILE 91 LEU 97
-168 ASP 92 ASP 94
-169 ASP 92 GLY 95
-170 ALA 93 GLY 95
-171 ASP 94 ILE 96
-172 GLY 95 LYS 115
-173 ILE 96 THR 113
-174 ILE 96 ILE 114
-175 ILE 96 LYS 115
-176 LEU 97 ILE 112
-177 LEU 97 THR 113
-178 HIS 98 LYS 111
-179 HIS 98 ILE 112
-180 HIS 98 THR 113
-181 VAL 99 GLN 110
-182 VAL 99 LYS 111
-183 SER 100 GLU 109
-184 SER 100 GLN 110
-185 ALA 101 LYS 108
-186 ALA 101 GLU 109
-187 LYS 102 LYS 104
-188 LYS 102 SER 106
-189 LYS 102 GLY 107
-190 LYS 102 LYS 108
-191 ASP 103 ASN 105
-192 ASP 103 SER 106
-193 ASP 103 GLY 107
-194 LYS 104 SER 106
-195 ASN 105 GLY 107
-196 SER 106 LYS 108
-197 ILE 114 ALA 116
-198 ILE 114 SER 117
-199 LYS 115 SER 117
-200 ALA 116 SER 118
-201 LEU 120 GLU 122
-202 LEU 120 ASP 123
-203 LEU 120 GLU 124
-204 ASN 121 ASP 123
-205 ASN 121 GLU 124
-206 GLU 122 GLU 124
-207 GLU 122 ILE 125
-208 ASP 123 ILE 125
-209 ASP 123 GLN 126
-210 ASP 123 LYS 127
-211 GLU 124 GLN 126
-212 GLU 124 LYS 127
-213 ILE 125 LYS 127
-214 ILE 125 MET 128
-215 GLN 126 MET 128
-216 GLN 126 VAL 129
-217 LYS 127 VAL 129
-218 LYS 127 ARG 130
-219 MET 128 ARG 130
-220 MET 128 ASP 131
-221 VAL 129 ASP 131
-222 VAL 129 ALA 132
-223 ARG 130 ALA 132
-224 ARG 130 GLU 133
-225 ARG 130 ALA 134
-226 ASP 131 GLU 133
-227 ASP 131 ALA 134
-228 ASP 131 ASN 135
-229 ALA 132 ALA 134
-230 ALA 132 ASN 135
-231 GLU 133 ASN 135
-232 ALA 134 ALA 136
-233 ASN 135 GLU 137
-234 ASN 135 ALA 138
-235 ALA 136 ALA 138
-236 ALA 136 ASP 139
-237 GLU 137 ASP 139
-238 GLU 137 ARG 140
-239 ALA 138 ARG 140
-240 ALA 138 LYS 141
-241 ASP 139 LYS 141
-242 ASP 139 PHE 142
-243 ARG 140 PHE 142
-244 ARG 140 GLU 143
-245 LYS 141 GLU 143
-246 LYS 141 GLU 144
-247 PHE 142 GLU 144
-248 PHE 142 LEU 145
-249 GLU 143 LEU 145
-250 GLU 143 VAL 146
-251 GLU 144 VAL 146
-252 GLU 144 GLN 147
-253 LEU 145 GLN 147
-254 LEU 145 THR 148
-255 LEU 145 ARG 149
-256 VAL 146 THR 148
-257 VAL 146 ARG 149
-258 VAL 146 ASN 150
-259 GLN 147 ARG 149
-260 GLN 147 ASN 150
-261 THR 148 ASN 150
-262 THR 148 GLN 151
-263 ARG 149 GLN 151
-264 ARG 149 GLY 152
-265 ASN 150 GLY 152
-266 ASN 150 ASP 153
-267 GLN 151 ASP 153
-268 GLN 151 HIS 154
-269 GLY 152 HIS 154
-270 GLY 152 LEU 155
-271 GLY 152 LEU 156
-272 ASP 153 LEU 155
-273 ASP 153 LEU 156
-274 ASP 153 HIS 157
-275 HIS 154 LEU 156
-276 HIS 154 HIS 157
-277 HIS 154 SER 158
-278 LEU 155 HIS 157
-279 LEU 155 SER 158
-280 LEU 155 THR 159
-281 LEU 156 SER 158
-282 LEU 156 THR 159
-283 HIS 157 THR 159
-284 HIS 157 ARG 160
-285 SER 158 ARG 160
-286 SER 158 LYS 161
-287 THR 159 LYS 161
-288 THR 159 GLN 162
-289 ARG 160 GLN 162
-290 ARG 160 VAL 163
-291 LYS 161 VAL 163
-292 LYS 161 GLU 164
-293 GLN 162 GLU 164
-294 GLN 162 GLU 165
-295 VAL 163 GLU 165
-296 VAL 163 ALA 166
-297 GLU 164 ALA 166
-298 GLU 165 GLY 167
-299 ALA 166 ASP 168
-300 ALA 166 LYS 169
-301 GLY 167 LYS 169
-302 ASP 168 LEU 170
-303 LEU 170 ALA 172
-304 LEU 170 ASP 174
-305 PRO 171 ASP 173
-306 PRO 171 ASP 174
-307 ALA 172 ASP 174
-308 ALA 172 LYS 175
-309 ASP 173 LYS 175
-310 ASP 173 THR 176
-311 ASP 174 THR 176
-312 ASP 174 ALA 177
-313 ASP 174 ILE 178
-314 LYS 175 ALA 177
-315 LYS 175 ILE 178
-316 THR 176 ILE 178
-317 THR 176 GLU 179
-318 ALA 177 GLU 179
-319 ALA 177 SER 180
-320 ILE 178 SER 180
-321 ILE 178 ALA 181
-322 GLU 179 ALA 181
-323 GLU 179 LEU 182
-324 SER 180 LEU 182
-325 SER 180 THR 183
-326 SER 180 ALA 184
-327 ALA 181 THR 183
-328 ALA 181 ALA 184
-329 ALA 181 LEU 185
-330 LEU 182 ALA 184
-331 LEU 182 LEU 185
-332 THR 183 LEU 185
-333 THR 183 GLU 186
-334 ALA 184 GLU 186
-335 ALA 184 THR 187
-336 LEU 185 THR 187
-337 LEU 185 ALA 188
-338 GLU 186 ALA 188
-339 GLU 186 LEU 189
-340 THR 187 LEU 189
-341 THR 187 LYS 190
-342 ALA 188 LYS 190
-343 LEU 189 GLY 191
-344 GLY 191 ASP 193
-345 GLU 192 LYS 194
-346 ASP 193 ALA 195
-347 ASP 193 ALA 196
-348 LYS 194 ALA 196
-349 LYS 194 ILE 197
-350 LYS 194 GLU 198
-351 ALA 195 ILE 197
-352 ALA 195 GLU 198
-353 ALA 196 GLU 198
-354 ALA 196 ALA 199
-355 ILE 197 ALA 199
-356 ILE 197 LYS 200
-357 GLU 198 LYS 200
-358 GLU 198 MET 201
-359 ALA 199 MET 201
-360 ALA 199 GLN 202
-361 LYS 200 GLN 202
-362 LYS 200 GLU 203
-363 LYS 200 LEU 204
-364 MET 201 GLU 203
-365 MET 201 LEU 204
-366 GLN 202 LEU 204
-367 GLN 202 ALA 205
-368 GLU 203 ALA 205
-369 GLU 203 GLN 206
-370 LEU 204 GLN 206
-371 LEU 204 VAL 207
-372 ALA 205 VAL 207
-373 ALA 205 SER 208
-374 GLN 206 SER 208
-375 VAL 207 GLN 209
-376 SER 208 LYS 210
-377 SER 208 LEU 211
-378 GLN 209 LEU 211
-379 GLN 209 MET 212
-380 LYS 210 MET 212
-381 LYS 210 GLU 213
-382 LEU 211 GLU 213
-383 LEU 211 ILE 214
-384 LEU 211 ALA 215
-385 MET 212 ILE 214
-386 MET 212 ALA 215
-387 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-GLN 84 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-LYS102 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-
-GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104
-LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -206.239435580453
- VDW energy between peptide-group centers: -423.667763879641
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.49868
- 2 VAL 7 ASN 28 -0.62477
- 3 VAL 7 THR 29 -0.57198
- 4 THR 8 LYS 27 -0.38224
- 5 PRO 9 LYS 27 -0.43899
- 6 LEU 10 ALA 26 -0.43872
- 7 LEU 10 GLN 55 -0.39054
- 8 LEU 10 GLY 56 -0.30934
- 9 SER 11 ILE 25 -0.54016
- 10 SER 11 GLN 55 -0.57517
- 11 LEU 12 THR 23 -0.71673
- 12 LEU 12 LEU 24 -0.54795
- 13 LEU 12 LEU 54 -0.45657
- 14 GLY 13 THR 22 -0.50830
- 15 GLY 13 VAL 53 -0.67778
- 16 ILE 14 MET 21 -0.48648
- 17 ILE 14 HIS 52 -0.41809
- 18 GLU 15 VAL 20 -0.40834
- 19 THR 16 GLY 18 -0.50920
- 20 THR 16 LEU 220 -0.46060
- 21 GLY 19 ARG 60 -0.51570
- 22 VAL 20 LYS 59 -0.53629
- 23 VAL 20 ARG 60 -0.96978
- 24 PRO 32 ILE 91 -0.44777
- 25 THR 33 ASP 90 -0.56815
- 26 LYS 34 PHE 89 -0.51120
- 27 HIS 35 THR 88 -0.54245
- 28 SER 36 VAL 87 -0.53060
- 29 GLN 37 GLU 86 -0.64429
- 30 VAL 38 GLN 84 -0.46462
- 31 VAL 38 ILE 85 -0.92116
- 32 PHE 39 GLN 84 -0.66034
- 33 PHE 39 ARG 219 -0.50426
- 34 SER 40 LEU 220 -0.56153
- 35 THR 41 ARG 80 -0.36993
- 36 THR 41 LEU 220 -0.67992
- 37 GLU 43 ASN 45 -0.63874
- 38 GLU 43 PRO 79 -0.35387
- 39 ASP 44 ALA 78 -0.42950
- 40 SER 47 ASP 73 -0.46781
- 41 SER 47 GLY 74 -0.32110
- 42 ALA 48 LEU 72 -0.62784
- 43 VAL 49 ASN 71 -0.53610
- 44 VAL 49 LEU 222 -0.38845
- 45 SER 50 PHE 70 -0.47779
- 46 ILE 51 GLN 69 -0.43185
- 47 HIS 52 GLY 68 -0.51704
- 48 VAL 53 SER 66 -0.49594
- 49 LEU 54 ASN 64 -0.34313
- 50 LEU 54 LYS 65 -0.56285
- 51 GLN 55 ASN 64 -0.49779
- 52 ARG 60 ALA 62 -0.87676
- 53 ALA 61 ASP 63 -0.85491
- 54 PRO 79 GLY 81 -0.52396
- 55 ILE 85 ALA 101 -0.32568
- 56 ILE 85 LYS 102 -0.34757
- 57 GLU 86 ALA 101 -0.47865
- 58 VAL 87 SER 100 -0.46159
- 59 THR 88 VAL 99 -0.44524
- 60 PHE 89 HIS 98 -0.53768
- 61 ASP 90 LEU 97 -0.66194
- 62 ILE 91 GLY 95 -0.42512
- 63 ILE 91 ILE 96 -0.39805
- 64 ASP 92 ASP 94 -1.01167
- 65 ILE 96 ILE 114 -0.41807
- 66 LEU 97 THR 113 -0.52719
- 67 HIS 98 ILE 112 -0.47492
- 68 VAL 99 LYS 111 -0.51327
- 69 SER 100 GLN 110 -0.47665
- 70 ALA 101 GLU 109 -0.45012
- 71 LYS 102 GLY 107 -0.34532
- 72 LYS 102 LYS 108 -0.50652
- 73 ASP 103 ASN 105 -0.67731
- 74 ASP 103 SER 106 -0.45216
- 75 LYS 104 SER 106 -0.89542
- 76 LYS 115 SER 117 -0.84398
- 77 LEU 120 GLU 124 -0.31787
- 78 ASN 121 ASP 123 -0.91355
- 79 ASN 121 GLU 124 -0.44334
- 80 GLU 122 GLU 124 -1.09921
- 81 GLU 122 ILE 125 -0.40201
- 82 ASP 123 ILE 125 -1.17092
- 83 ASP 123 GLN 126 -0.49925
- 84 GLU 124 GLN 126 -1.28817
- 85 GLU 124 LYS 127 -0.56818
- 86 ILE 125 LYS 127 -1.22967
- 87 ILE 125 MET 128 -0.40861
- 88 GLN 126 MET 128 -0.93466
- 89 GLN 126 VAL 129 -0.44837
- 90 LYS 127 VAL 129 -1.30770
- 91 LYS 127 ARG 130 -0.48471
- 92 MET 128 ARG 130 -0.90359
- 93 MET 128 ASP 131 -0.39358
- 94 VAL 129 ASP 131 -0.95163
- 95 VAL 129 ALA 132 -0.35000
- 96 ARG 130 ALA 132 -0.88571
- 97 ARG 130 GLU 133 -0.46670
- 98 ASP 131 GLU 133 -1.35747
- 99 ASP 131 ALA 134 -0.55509
-100 ALA 132 ALA 134 -1.07290
-101 ALA 132 ASN 135 -0.51109
-102 GLU 133 ASN 135 -0.93772
-103 ASN 135 GLU 137 -0.90821
-104 ASN 135 ALA 138 -0.41020
-105 ALA 136 ALA 138 -0.97596
-106 ALA 136 ASP 139 -0.46912
-107 GLU 137 ASP 139 -1.25107
-108 GLU 137 ARG 140 -0.47970
-109 ALA 138 ARG 140 -1.11413
-110 ALA 138 LYS 141 -0.50476
-111 ASP 139 LYS 141 -1.24592
-112 ASP 139 PHE 142 -0.50972
-113 ARG 140 PHE 142 -1.05179
-114 ARG 140 GLU 143 -0.39952
-115 LYS 141 GLU 143 -0.93517
-116 LYS 141 GLU 144 -0.42379
-117 PHE 142 GLU 144 -1.08492
-118 PHE 142 LEU 145 -0.41527
-119 GLU 143 LEU 145 -0.99409
-120 GLU 143 VAL 146 -0.46222
-121 GLU 144 VAL 146 -1.25755
-122 GLU 144 GLN 147 -0.51919
-123 LEU 145 GLN 147 -1.11885
-124 LEU 145 THR 148 -0.49782
-125 VAL 146 THR 148 -1.13879
-126 VAL 146 ARG 149 -0.47952
-127 GLN 147 ARG 149 -0.91351
-128 GLN 147 ASN 150 -0.42912
-129 THR 148 ASN 150 -1.05974
-130 THR 148 GLN 151 -0.46596
-131 ARG 149 GLN 151 -1.10278
-132 ARG 149 GLY 152 -0.51476
-133 ASN 150 GLY 152 -1.18738
-134 ASN 150 ASP 153 -0.44189
-135 GLN 151 ASP 153 -1.01336
-136 GLN 151 HIS 154 -0.44929
-137 GLY 152 HIS 154 -1.19814
-138 GLY 152 LEU 155 -0.53569
-139 ASP 153 LEU 155 -1.13220
-140 ASP 153 LEU 156 -0.50015
-141 HIS 154 LEU 156 -1.02642
-142 HIS 154 HIS 157 -0.49004
-143 LEU 155 HIS 157 -0.90730
-144 LEU 155 SER 158 -0.42553
-145 LEU 156 SER 158 -0.82062
-146 LEU 156 THR 159 -0.34133
-147 HIS 157 THR 159 -0.87765
-148 HIS 157 ARG 160 -0.33144
-149 SER 158 ARG 160 -0.97615
-150 SER 158 LYS 161 -0.43234
-151 THR 159 LYS 161 -1.11412
-152 THR 159 GLN 162 -0.45873
-153 ARG 160 GLN 162 -1.03033
-154 ARG 160 VAL 163 -0.32878
-155 LYS 161 VAL 163 -0.87961
-156 LYS 161 GLU 164 -0.40323
-157 GLN 162 GLU 164 -1.14943
-158 GLN 162 GLU 165 -0.50777
-159 VAL 163 GLU 165 -1.08877
-160 VAL 163 ALA 166 -0.42913
-161 GLU 164 ALA 166 -0.98996
-162 ALA 166 ASP 168 -0.76497
-163 ALA 166 LYS 169 -0.36343
-164 GLY 167 LYS 169 -0.67654
-165 PRO 171 ASP 173 -0.86605
-166 PRO 171 ASP 174 -0.38993
-167 ALA 172 ASP 174 -1.00106
-168 ALA 172 LYS 175 -0.39202
-169 ASP 173 LYS 175 -0.87338
-170 ASP 173 THR 176 -0.33981
-171 ASP 174 THR 176 -0.93834
-172 ASP 174 ALA 177 -0.42526
-173 LYS 175 ALA 177 -1.02920
-174 LYS 175 ILE 178 -0.43675
-175 THR 176 ILE 178 -0.80814
-176 THR 176 GLU 179 -0.34212
-177 ALA 177 GLU 179 -0.89580
-178 ALA 177 SER 180 -0.39975
-179 ILE 178 SER 180 -1.09689
-180 ILE 178 ALA 181 -0.54115
-181 GLU 179 ALA 181 -1.28121
-182 GLU 179 LEU 182 -0.46411
-183 SER 180 LEU 182 -1.01802
-184 SER 180 THR 183 -0.43750
-185 ALA 181 THR 183 -1.14691
-186 ALA 181 ALA 184 -0.55479
-187 LEU 182 ALA 184 -1.20728
-188 LEU 182 LEU 185 -0.48075
-189 THR 183 LEU 185 -1.00138
-190 THR 183 GLU 186 -0.38057
-191 ALA 184 GLU 186 -1.00138
-192 ALA 184 THR 187 -0.42296
-193 LEU 185 THR 187 -1.13742
-194 LEU 185 ALA 188 -0.44014
-195 GLU 186 ALA 188 -1.01514
-196 GLU 186 LEU 189 -0.30712
-197 THR 187 LEU 189 -0.95466
-198 ALA 188 LYS 190 -0.90770
-199 ASP 193 ALA 195 -0.95249
-200 ASP 193 ALA 196 -0.37532
-201 LYS 194 ALA 196 -1.04531
-202 LYS 194 ILE 197 -0.45852
-203 ALA 195 ILE 197 -1.10782
-204 ALA 195 GLU 198 -0.55750
-205 ALA 196 GLU 198 -1.25123
-206 ALA 196 ALA 199 -0.39238
-207 ILE 197 ALA 199 -0.88390
-208 ILE 197 LYS 200 -0.38695
-209 GLU 198 LYS 200 -1.10397
-210 GLU 198 MET 201 -0.48148
-211 ALA 199 MET 201 -1.06514
-212 ALA 199 GLN 202 -0.48332
-213 LYS 200 GLN 202 -1.22072
-214 LYS 200 GLU 203 -0.49113
-215 MET 201 GLU 203 -1.08746
-216 MET 201 LEU 204 -0.50900
-217 GLN 202 LEU 204 -1.19811
-218 GLN 202 ALA 205 -0.50563
-219 GLU 203 ALA 205 -1.16626
-220 GLU 203 GLN 206 -0.38982
-221 LEU 204 GLN 206 -0.86397
-222 LEU 204 VAL 207 -0.37227
-223 ALA 205 VAL 207 -0.70308
-224 SER 208 LYS 210 -0.94927
-225 SER 208 LEU 211 -0.44568
-226 GLN 209 LEU 211 -1.01983
-227 GLN 209 MET 212 -0.42947
-228 LYS 210 MET 212 -1.13949
-229 LYS 210 GLU 213 -0.42585
-230 LEU 211 GLU 213 -1.05185
-231 LEU 211 ILE 214 -0.49588
-232 MET 212 ILE 214 -1.03553
-233 MET 212 ALA 215 -0.48312
-234 GLU 213 ALA 215 -0.96525
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.49868
- 2 VAL 7 ASN 28 -0.62477
- 3 PRO 9 LYS 27 -0.43899
- 4 LEU 10 ALA 26 -0.43872
- 5 LEU 10 GLY 56 -0.30934
- 6 SER 11 ILE 25 -0.54016
- 7 SER 11 GLN 55 -0.57517
- 8 LEU 12 THR 23 -0.71673
- 9 LEU 12 LEU 54 -0.45657
- 10 GLY 13 THR 22 -0.50830
- 11 GLY 13 VAL 53 -0.67778
- 12 ILE 14 MET 21 -0.48648
- 13 ILE 14 HIS 52 -0.41809
- 14 GLU 15 VAL 20 -0.40834
- 15 THR 16 GLY 18 -0.50920
- 16 THR 16 LEU 220 -0.46060
- 17 VAL 20 ARG 60 -0.96978
- 18 PRO 32 ILE 91 -0.44777
- 19 THR 33 ASP 90 -0.56815
- 20 LYS 34 PHE 89 -0.51120
- 21 HIS 35 THR 88 -0.54245
- 22 SER 36 VAL 87 -0.53060
- 23 GLN 37 GLU 86 -0.64429
- 24 VAL 38 ILE 85 -0.92116
- 25 PHE 39 GLN 84 -0.66034
- 26 PHE 39 ARG 219 -0.50426
- 27 THR 41 ARG 80 -0.36993
- 28 THR 41 LEU 220 -0.67992
- 29 GLU 43 ASN 45 -0.63874
- 30 GLU 43 PRO 79 -0.35387
- 31 ASP 44 ALA 78 -0.42950
- 32 SER 47 ASP 73 -0.46781
- 33 ALA 48 LEU 72 -0.62784
- 34 VAL 49 ASN 71 -0.53610
- 35 VAL 49 LEU 222 -0.38845
- 36 SER 50 PHE 70 -0.47779
- 37 ILE 51 GLN 69 -0.43185
- 38 HIS 52 GLY 68 -0.51704
- 39 VAL 53 SER 66 -0.49594
- 40 LEU 54 LYS 65 -0.56285
- 41 GLN 55 ASN 64 -0.49779
- 42 ARG 60 ALA 62 -0.87676
- 43 ALA 61 ASP 63 -0.85491
- 44 PRO 79 GLY 81 -0.52396
- 45 ILE 85 LYS 102 -0.34757
- 46 GLU 86 ALA 101 -0.47865
- 47 VAL 87 SER 100 -0.46159
- 48 THR 88 VAL 99 -0.44524
- 49 PHE 89 HIS 98 -0.53768
- 50 ASP 90 LEU 97 -0.66194
- 51 ILE 91 GLY 95 -0.42512
- 52 ASP 92 ASP 94 -1.01167
- 53 ILE 96 ILE 114 -0.41807
- 54 LEU 97 THR 113 -0.52719
- 55 HIS 98 ILE 112 -0.47492
- 56 VAL 99 LYS 111 -0.51327
- 57 SER 100 GLN 110 -0.47665
- 58 ALA 101 GLU 109 -0.45012
- 59 LYS 102 LYS 108 -0.50652
- 60 ASP 103 ASN 105 -0.67731
- 61 ASP 103 SER 106 -0.45216
- 62 LYS 104 SER 106 -0.89542
- 63 LYS 115 SER 117 -0.84398
- 64 LEU 120 GLU 124 -0.31787
- 65 ASN 121 ASP 123 -0.91355
- 66 ASN 121 GLU 124 -0.44334
- 67 GLU 122 GLU 124 -1.09921
- 68 GLU 122 ILE 125 -0.40201
- 69 ASP 123 ILE 125 -1.17092
- 70 ASP 123 GLN 126 -0.49925
- 71 GLU 124 GLN 126 -1.28817
- 72 GLU 124 LYS 127 -0.56818
- 73 ILE 125 LYS 127 -1.22967
- 74 ILE 125 MET 128 -0.40861
- 75 GLN 126 MET 128 -0.93466
- 76 GLN 126 VAL 129 -0.44837
- 77 LYS 127 VAL 129 -1.30770
- 78 LYS 127 ARG 130 -0.48471
- 79 MET 128 ARG 130 -0.90359
- 80 MET 128 ASP 131 -0.39358
- 81 VAL 129 ASP 131 -0.95163
- 82 VAL 129 ALA 132 -0.35000
- 83 ARG 130 ALA 132 -0.88571
- 84 ARG 130 GLU 133 -0.46670
- 85 ASP 131 GLU 133 -1.35747
- 86 ASP 131 ALA 134 -0.55509
- 87 ALA 132 ALA 134 -1.07290
- 88 ALA 132 ASN 135 -0.51109
- 89 GLU 133 ASN 135 -0.93772
- 90 ASN 135 GLU 137 -0.90821
- 91 ASN 135 ALA 138 -0.41020
- 92 ALA 136 ALA 138 -0.97596
- 93 ALA 136 ASP 139 -0.46912
- 94 GLU 137 ASP 139 -1.25107
- 95 GLU 137 ARG 140 -0.47970
- 96 ALA 138 ARG 140 -1.11413
- 97 ALA 138 LYS 141 -0.50476
- 98 ASP 139 LYS 141 -1.24592
- 99 ASP 139 PHE 142 -0.50972
-100 ARG 140 PHE 142 -1.05179
-101 ARG 140 GLU 143 -0.39952
-102 LYS 141 GLU 143 -0.93517
-103 LYS 141 GLU 144 -0.42379
-104 PHE 142 GLU 144 -1.08492
-105 PHE 142 LEU 145 -0.41527
-106 GLU 143 LEU 145 -0.99409
-107 GLU 143 VAL 146 -0.46222
-108 GLU 144 VAL 146 -1.25755
-109 GLU 144 GLN 147 -0.51919
-110 LEU 145 GLN 147 -1.11885
-111 LEU 145 THR 148 -0.49782
-112 VAL 146 THR 148 -1.13879
-113 VAL 146 ARG 149 -0.47952
-114 GLN 147 ARG 149 -0.91351
-115 GLN 147 ASN 150 -0.42912
-116 THR 148 ASN 150 -1.05974
-117 THR 148 GLN 151 -0.46596
-118 ARG 149 GLN 151 -1.10278
-119 ARG 149 GLY 152 -0.51476
-120 ASN 150 GLY 152 -1.18738
-121 ASN 150 ASP 153 -0.44189
-122 GLN 151 ASP 153 -1.01336
-123 GLN 151 HIS 154 -0.44929
-124 GLY 152 HIS 154 -1.19814
-125 GLY 152 LEU 155 -0.53569
-126 ASP 153 LEU 155 -1.13220
-127 ASP 153 LEU 156 -0.50015
-128 HIS 154 LEU 156 -1.02642
-129 HIS 154 HIS 157 -0.49004
-130 LEU 155 HIS 157 -0.90730
-131 LEU 155 SER 158 -0.42553
-132 LEU 156 SER 158 -0.82062
-133 LEU 156 THR 159 -0.34133
-134 HIS 157 THR 159 -0.87765
-135 HIS 157 ARG 160 -0.33144
-136 SER 158 ARG 160 -0.97615
-137 SER 158 LYS 161 -0.43234
-138 THR 159 LYS 161 -1.11412
-139 THR 159 GLN 162 -0.45873
-140 ARG 160 GLN 162 -1.03033
-141 ARG 160 VAL 163 -0.32878
-142 LYS 161 VAL 163 -0.87961
-143 LYS 161 GLU 164 -0.40323
-144 GLN 162 GLU 164 -1.14943
-145 GLN 162 GLU 165 -0.50777
-146 VAL 163 GLU 165 -1.08877
-147 VAL 163 ALA 166 -0.42913
-148 GLU 164 ALA 166 -0.98996
-149 ALA 166 ASP 168 -0.76497
-150 ALA 166 LYS 169 -0.36343
-151 GLY 167 LYS 169 -0.67654
-152 PRO 171 ASP 173 -0.86605
-153 PRO 171 ASP 174 -0.38993
-154 ALA 172 ASP 174 -1.00106
-155 ALA 172 LYS 175 -0.39202
-156 ASP 173 LYS 175 -0.87338
-157 ASP 173 THR 176 -0.33981
-158 ASP 174 THR 176 -0.93834
-159 ASP 174 ALA 177 -0.42526
-160 LYS 175 ALA 177 -1.02920
-161 LYS 175 ILE 178 -0.43675
-162 THR 176 ILE 178 -0.80814
-163 THR 176 GLU 179 -0.34212
-164 ALA 177 GLU 179 -0.89580
-165 ALA 177 SER 180 -0.39975
-166 ILE 178 SER 180 -1.09689
-167 ILE 178 ALA 181 -0.54115
-168 GLU 179 ALA 181 -1.28121
-169 GLU 179 LEU 182 -0.46411
-170 SER 180 LEU 182 -1.01802
-171 SER 180 THR 183 -0.43750
-172 ALA 181 THR 183 -1.14691
-173 ALA 181 ALA 184 -0.55479
-174 LEU 182 ALA 184 -1.20728
-175 LEU 182 LEU 185 -0.48075
-176 THR 183 LEU 185 -1.00138
-177 THR 183 GLU 186 -0.38057
-178 ALA 184 GLU 186 -1.00138
-179 ALA 184 THR 187 -0.42296
-180 LEU 185 THR 187 -1.13742
-181 LEU 185 ALA 188 -0.44014
-182 GLU 186 ALA 188 -1.01514
-183 GLU 186 LEU 189 -0.30712
-184 THR 187 LEU 189 -0.95466
-185 ALA 188 LYS 190 -0.90770
-186 ASP 193 ALA 195 -0.95249
-187 ASP 193 ALA 196 -0.37532
-188 LYS 194 ALA 196 -1.04531
-189 LYS 194 ILE 197 -0.45852
-190 ALA 195 ILE 197 -1.10782
-191 ALA 195 GLU 198 -0.55750
-192 ALA 196 GLU 198 -1.25123
-193 ALA 196 ALA 199 -0.39238
-194 ILE 197 ALA 199 -0.88390
-195 ILE 197 LYS 200 -0.38695
-196 GLU 198 LYS 200 -1.10397
-197 GLU 198 MET 201 -0.48148
-198 ALA 199 MET 201 -1.06514
-199 ALA 199 GLN 202 -0.48332
-200 LYS 200 GLN 202 -1.22072
-201 LYS 200 GLU 203 -0.49113
-202 MET 201 GLU 203 -1.08746
-203 MET 201 LEU 204 -0.50900
-204 GLN 202 LEU 204 -1.19811
-205 GLN 202 ALA 205 -0.50563
-206 GLU 203 ALA 205 -1.16626
-207 GLU 203 GLN 206 -0.38982
-208 LEU 204 GLN 206 -0.86397
-209 LEU 204 VAL 207 -0.37227
-210 ALA 205 VAL 207 -0.70308
-211 SER 208 LYS 210 -0.94927
-212 SER 208 LEU 211 -0.44568
-213 GLN 209 LEU 211 -1.01983
-214 GLN 209 MET 212 -0.42947
-215 LYS 210 MET 212 -1.13949
-216 LYS 210 GLU 213 -0.42585
-217 LEU 211 GLU 213 -1.05185
-218 LEU 211 ILE 214 -0.49588
-219 MET 212 ILE 214 -1.03553
-220 MET 212 ALA 215 -0.48312
-221 GLU 213 ALA 215 -0.96525
-Helix 1 121 135
-Helix 2 136 166
-Helix 3 171 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 14 56 51
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 39 91 83
-antiparallel beta 5 46 52 73 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 84 90 102 96
-antiparallel beta 8 95 102 114 107
- UNRES seq:
- beta 9 12 28 25
- beta 10 15 57 52
- beta 12 16 24 20
- beta 32 40 92 84
- beta 47 53 74 68
- beta 53 56 67 64
- beta 85 91 103 97
- beta 96 103 115 108
- helix 122 136
- helix 137 167
- helix 172 191
- helix 194 209
- helix 210 216
- roznica 1.310255447855235E-002 1
- roznica 1.578263384752265E-002 1
- roznica 1.870517995558885E-002 1
- roznica 2.191080780229449E-002 1
- roznica 2.544207507546670E-002 1
- roznica 2.930622368809255E-002 1
- roznica 3.350086460955604E-002 1
- roznica 3.802164714227807E-002 1
- roznica 4.286186952128634E-002 1
- roznica 4.801386148748810E-002 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ALA 26
- 14 LEU 10 LYS 27
- 15 LEU 10 GLN 55
- 16 LEU 10 GLY 56
- 17 SER 11 THR 23
- 18 SER 11 LEU 24
- 19 SER 11 ILE 25
- 20 SER 11 ALA 26
- 21 SER 11 LEU 54
- 22 SER 11 GLN 55
- 23 SER 11 GLY 56
- 24 LEU 12 THR 22
- 25 LEU 12 THR 23
- 26 LEU 12 LEU 24
- 27 LEU 12 VAL 53
- 28 LEU 12 LEU 54
- 29 LEU 12 GLN 55
- 30 GLY 13 MET 21
- 31 GLY 13 THR 22
- 32 GLY 13 THR 23
- 33 GLY 13 HIS 52
- 34 GLY 13 VAL 53
- 35 GLY 13 LEU 54
- 36 ILE 14 VAL 20
- 37 ILE 14 MET 21
- 38 ILE 14 ILE 51
- 39 ILE 14 HIS 52
- 40 ILE 14 VAL 53
- 41 GLU 15 GLY 19
- 42 GLU 15 VAL 20
- 43 GLU 15 MET 21
- 44 THR 16 GLY 18
- 45 THR 16 GLY 19
- 46 THR 16 ARG 219
- 47 THR 16 LEU 220
- 48 THR 16 LEU 221
- 49 MET 17 GLY 19
- 50 GLY 19 LYS 59
- 51 GLY 19 ARG 60
- 52 GLY 19 ALA 61
- 53 VAL 20 LYS 59
- 54 VAL 20 ARG 60
- 55 THR 23 ILE 25
- 56 ALA 26 ASN 28
- 57 LYS 27 THR 29
- 58 THR 30 PRO 32
- 59 ILE 31 THR 33
- 60 ILE 31 ILE 91
- 61 ILE 31 ASP 92
- 62 PRO 32 ASP 90
- 63 PRO 32 ILE 91
- 64 PRO 32 ASP 92
- 65 THR 33 PHE 89
- 66 THR 33 ASP 90
- 67 LYS 34 THR 88
- 68 LYS 34 PHE 89
- 69 HIS 35 VAL 87
- 70 HIS 35 THR 88
- 71 SER 36 GLU 86
- 72 SER 36 VAL 87
- 73 GLN 37 ILE 85
- 74 GLN 37 GLU 86
- 75 VAL 38 GLN 84
- 76 VAL 38 ILE 85
- 77 VAL 38 GLU 86
- 78 PHE 39 PRO 83
- 79 PHE 39 GLN 84
- 80 PHE 39 ILE 85
- 81 PHE 39 ASN 218
- 82 PHE 39 ARG 219
- 83 PHE 39 LEU 220
- 84 SER 40 ALA 42
- 85 SER 40 ARG 80
- 86 SER 40 GLY 81
- 87 SER 40 MET 82
- 88 SER 40 PRO 83
- 89 SER 40 ARG 219
- 90 SER 40 LEU 220
- 91 THR 41 GLU 43
- 92 THR 41 ARG 80
- 93 THR 41 LEU 220
- 94 THR 41 LEU 221
- 95 ALA 42 ARG 80
- 96 GLU 43 ASN 45
- 97 GLU 43 PRO 79
- 98 GLU 43 ARG 80
- 99 ASP 44 GLN 46
-100 ASP 44 PRO 77
-101 ASP 44 ALA 78
-102 ASP 44 PRO 79
-103 ASN 45 SER 47
-104 ASN 45 PRO 77
-105 GLN 46 ALA 48
-106 GLN 46 ILE 75
-107 SER 47 LEU 72
-108 SER 47 ASP 73
-109 SER 47 GLY 74
-110 SER 47 ILE 75
-111 ALA 48 ASN 71
-112 ALA 48 LEU 72
-113 ALA 48 LEU 222
-114 ALA 48 THR 223
-115 VAL 49 PHE 70
-116 VAL 49 ASN 71
-117 VAL 49 LEU 222
-118 VAL 49 THR 223
-119 SER 50 GLN 69
-120 SER 50 PHE 70
-121 SER 50 ASN 71
-122 ILE 51 GLY 68
-123 ILE 51 GLN 69
-124 HIS 52 LEU 67
-125 HIS 52 GLY 68
-126 VAL 53 LYS 65
-127 VAL 53 SER 66
-128 VAL 53 LEU 67
-129 LEU 54 ASN 64
-130 LEU 54 LYS 65
-131 LEU 54 SER 66
-132 GLN 55 ASN 64
-133 GLU 57 LYS 59
-134 ARG 58 ARG 60
-135 LYS 59 ALA 61
-136 ARG 60 ALA 62
-137 ARG 60 ASP 63
-138 ALA 61 ASP 63
-139 ALA 62 ASN 64
-140 LYS 65 LEU 67
-141 SER 66 GLY 68
-142 LEU 72 GLY 74
-143 ASP 73 ILE 75
-144 ILE 75 PRO 77
-145 ALA 78 ARG 80
-146 PRO 79 GLY 81
-147 ARG 80 MET 82
-148 GLY 81 PRO 83
-149 GLN 84 GLU 86
-150 GLN 84 LYS 102
-151 GLN 84 ASP 103
-152 ILE 85 VAL 87
-153 ILE 85 ALA 101
-154 ILE 85 LYS 102
-155 GLU 86 SER 100
-156 GLU 86 ALA 101
-157 VAL 87 VAL 99
-158 VAL 87 SER 100
-159 THR 88 HIS 98
-160 THR 88 VAL 99
-161 PHE 89 LEU 97
-162 PHE 89 HIS 98
-163 ASP 90 ILE 96
-164 ASP 90 LEU 97
-165 ILE 91 ALA 93
-166 ILE 91 ASP 94
-167 ILE 91 GLY 95
-168 ILE 91 ILE 96
-169 ILE 91 LEU 97
-170 ASP 92 ASP 94
-171 ASP 92 GLY 95
-172 ALA 93 GLY 95
-173 ASP 94 ILE 96
-174 GLY 95 LYS 115
-175 ILE 96 THR 113
-176 ILE 96 ILE 114
-177 ILE 96 LYS 115
-178 LEU 97 ILE 112
-179 LEU 97 THR 113
-180 HIS 98 LYS 111
-181 HIS 98 ILE 112
-182 HIS 98 THR 113
-183 VAL 99 GLN 110
-184 VAL 99 LYS 111
-185 SER 100 GLU 109
-186 SER 100 GLN 110
-187 ALA 101 LYS 108
-188 ALA 101 GLU 109
-189 LYS 102 LYS 104
-190 LYS 102 SER 106
-191 LYS 102 GLY 107
-192 LYS 102 LYS 108
-193 ASP 103 ASN 105
-194 ASP 103 SER 106
-195 ASP 103 GLY 107
-196 LYS 104 SER 106
-197 ASN 105 GLY 107
-198 SER 106 LYS 108
-199 ILE 114 ALA 116
-200 ILE 114 SER 117
-201 LYS 115 SER 117
-202 ALA 116 SER 118
-203 LEU 120 GLU 122
-204 LEU 120 ASP 123
-205 LEU 120 GLU 124
-206 ASN 121 ASP 123
-207 ASN 121 GLU 124
-208 GLU 122 GLU 124
-209 GLU 122 ILE 125
-210 ASP 123 ILE 125
-211 ASP 123 GLN 126
-212 ASP 123 LYS 127
-213 GLU 124 GLN 126
-214 GLU 124 LYS 127
-215 ILE 125 LYS 127
-216 ILE 125 MET 128
-217 GLN 126 MET 128
-218 GLN 126 VAL 129
-219 GLN 126 ARG 130
-220 LYS 127 VAL 129
-221 LYS 127 ARG 130
-222 MET 128 ARG 130
-223 MET 128 ASP 131
-224 VAL 129 ASP 131
-225 VAL 129 ALA 132
-226 ARG 130 ALA 132
-227 ARG 130 GLU 133
-228 ARG 130 ALA 134
-229 ASP 131 GLU 133
-230 ASP 131 ALA 134
-231 ASP 131 ASN 135
-232 ALA 132 ALA 134
-233 ALA 132 ASN 135
-234 GLU 133 ASN 135
-235 ALA 134 ALA 136
-236 ASN 135 GLU 137
-237 ASN 135 ALA 138
-238 ALA 136 ALA 138
-239 ALA 136 ASP 139
-240 GLU 137 ASP 139
-241 GLU 137 ARG 140
-242 ALA 138 ARG 140
-243 ALA 138 LYS 141
-244 ASP 139 LYS 141
-245 ASP 139 PHE 142
-246 ARG 140 PHE 142
-247 ARG 140 GLU 143
-248 LYS 141 GLU 143
-249 LYS 141 GLU 144
-250 PHE 142 GLU 144
-251 PHE 142 LEU 145
-252 GLU 143 LEU 145
-253 GLU 143 VAL 146
-254 GLU 143 GLN 147
-255 GLU 144 VAL 146
-256 GLU 144 GLN 147
-257 LEU 145 GLN 147
-258 LEU 145 THR 148
-259 LEU 145 ARG 149
-260 VAL 146 THR 148
-261 VAL 146 ARG 149
-262 VAL 146 ASN 150
-263 GLN 147 ARG 149
-264 GLN 147 ASN 150
-265 THR 148 ASN 150
-266 THR 148 GLN 151
-267 THR 148 GLY 152
-268 ARG 149 GLN 151
-269 ARG 149 GLY 152
-270 ASN 150 GLY 152
-271 ASN 150 ASP 153
-272 GLN 151 ASP 153
-273 GLN 151 HIS 154
-274 GLY 152 HIS 154
-275 GLY 152 LEU 155
-276 GLY 152 LEU 156
-277 ASP 153 LEU 155
-278 ASP 153 LEU 156
-279 ASP 153 HIS 157
-280 HIS 154 LEU 156
-281 HIS 154 HIS 157
-282 HIS 154 SER 158
-283 LEU 155 HIS 157
-284 LEU 155 SER 158
-285 LEU 155 THR 159
-286 LEU 156 SER 158
-287 LEU 156 THR 159
-288 HIS 157 THR 159
-289 HIS 157 ARG 160
-290 SER 158 ARG 160
-291 SER 158 LYS 161
-292 THR 159 LYS 161
-293 THR 159 GLN 162
-294 ARG 160 GLN 162
-295 ARG 160 VAL 163
-296 LYS 161 VAL 163
-297 LYS 161 GLU 164
-298 GLN 162 GLU 164
-299 GLN 162 GLU 165
-300 VAL 163 GLU 165
-301 VAL 163 ALA 166
-302 GLU 164 ALA 166
-303 GLU 165 GLY 167
-304 ALA 166 ASP 168
-305 ALA 166 LYS 169
-306 GLY 167 LYS 169
-307 ASP 168 LEU 170
-308 LEU 170 ALA 172
-309 LEU 170 ASP 174
-310 PRO 171 ASP 173
-311 PRO 171 ASP 174
-312 ALA 172 ASP 174
-313 ALA 172 LYS 175
-314 ASP 173 LYS 175
-315 ASP 173 THR 176
-316 ASP 174 THR 176
-317 ASP 174 ALA 177
-318 LYS 175 ALA 177
-319 LYS 175 ILE 178
-320 LYS 175 GLU 179
-321 THR 176 ILE 178
-322 THR 176 GLU 179
-323 ALA 177 GLU 179
-324 ALA 177 SER 180
-325 ALA 177 ALA 181
-326 ILE 178 SER 180
-327 ILE 178 ALA 181
-328 ILE 178 LEU 182
-329 GLU 179 ALA 181
-330 GLU 179 LEU 182
-331 SER 180 LEU 182
-332 SER 180 THR 183
-333 SER 180 ALA 184
-334 ALA 181 THR 183
-335 ALA 181 ALA 184
-336 ALA 181 LEU 185
-337 LEU 182 ALA 184
-338 LEU 182 LEU 185
-339 THR 183 LEU 185
-340 THR 183 GLU 186
-341 ALA 184 GLU 186
-342 ALA 184 THR 187
-343 LEU 185 THR 187
-344 LEU 185 ALA 188
-345 GLU 186 ALA 188
-346 GLU 186 LEU 189
-347 THR 187 LEU 189
-348 THR 187 LYS 190
-349 ALA 188 LYS 190
-350 LEU 189 GLY 191
-351 GLY 191 ASP 193
-352 GLU 192 LYS 194
-353 ASP 193 ALA 195
-354 ASP 193 ALA 196
-355 LYS 194 ALA 196
-356 LYS 194 ILE 197
-357 LYS 194 GLU 198
-358 ALA 195 ILE 197
-359 ALA 195 GLU 198
-360 ALA 196 GLU 198
-361 ALA 196 ALA 199
-362 ILE 197 ALA 199
-363 ILE 197 LYS 200
-364 GLU 198 LYS 200
-365 GLU 198 MET 201
-366 ALA 199 MET 201
-367 ALA 199 GLN 202
-368 LYS 200 GLN 202
-369 LYS 200 GLU 203
-370 LYS 200 LEU 204
-371 MET 201 GLU 203
-372 MET 201 LEU 204
-373 GLN 202 LEU 204
-374 GLN 202 ALA 205
-375 GLU 203 ALA 205
-376 GLU 203 GLN 206
-377 LEU 204 GLN 206
-378 LEU 204 VAL 207
-379 ALA 205 VAL 207
-380 ALA 205 SER 208
-381 GLN 206 SER 208
-382 VAL 207 GLN 209
-383 SER 208 LYS 210
-384 SER 208 LEU 211
-385 GLN 209 LEU 211
-386 GLN 209 MET 212
-387 LYS 210 MET 212
-388 LYS 210 GLU 213
-389 LEU 211 GLU 213
-390 LEU 211 ILE 214
-391 LEU 211 ALA 215
-392 MET 212 ILE 214
-393 MET 212 ALA 215
-394 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-GLN 84 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-LYS102 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-
-GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104
-LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -206.570097069716
- VDW energy between peptide-group centers: -421.313001458919
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.53779
- 2 VAL 7 ASN 28 -0.62723
- 3 VAL 7 THR 29 -0.56772
- 4 THR 8 LYS 27 -0.37936
- 5 PRO 9 LYS 27 -0.43443
- 6 LEU 10 ALA 26 -0.43263
- 7 LEU 10 GLN 55 -0.42658
- 8 LEU 10 GLY 56 -0.33961
- 9 SER 11 ILE 25 -0.53784
- 10 SER 11 GLN 55 -0.71424
- 11 LEU 12 THR 23 -0.72877
- 12 LEU 12 LEU 24 -0.56039
- 13 LEU 12 LEU 54 -0.43153
- 14 GLY 13 THR 22 -0.41259
- 15 GLY 13 VAL 53 -0.77207
- 16 ILE 14 MET 21 -0.41752
- 17 ILE 14 HIS 52 -0.52628
- 18 GLU 15 VAL 20 -0.40852
- 19 THR 16 GLY 18 -0.50719
- 20 THR 16 LEU 220 -0.51165
- 21 GLY 19 ARG 60 -0.51183
- 22 VAL 20 LYS 59 -0.53525
- 23 VAL 20 ARG 60 -0.94486
- 24 PRO 32 ILE 91 -0.44841
- 25 THR 33 ASP 90 -0.57973
- 26 LYS 34 PHE 89 -0.51305
- 27 HIS 35 THR 88 -0.52449
- 28 SER 36 VAL 87 -0.58346
- 29 GLN 37 ILE 85 -0.30578
- 30 GLN 37 GLU 86 -0.65135
- 31 VAL 38 GLN 84 -0.52242
- 32 VAL 38 ILE 85 -0.91359
- 33 PHE 39 GLN 84 -0.85081
- 34 PHE 39 ARG 219 -0.51056
- 35 SER 40 LEU 220 -0.45892
- 36 THR 41 ARG 80 -0.36748
- 37 THR 41 LEU 220 -0.59453
- 38 GLU 43 ASN 45 -0.60918
- 39 GLU 43 PRO 79 -0.41383
- 40 ASP 44 ALA 78 -0.42157
- 41 SER 47 ASP 73 -0.46596
- 42 SER 47 GLY 74 -0.34266
- 43 ALA 48 LEU 72 -0.64067
- 44 VAL 49 ASN 71 -0.51802
- 45 VAL 49 LEU 222 -0.42050
- 46 VAL 49 THR 223 -0.40471
- 47 SER 50 PHE 70 -0.42431
- 48 ILE 51 GLN 69 -0.41313
- 49 HIS 52 GLY 68 -0.51290
- 50 VAL 53 SER 66 -0.48084
- 51 LEU 54 ASN 64 -0.35917
- 52 LEU 54 LYS 65 -0.58166
- 53 GLN 55 ASN 64 -0.42185
- 54 ARG 60 ALA 62 -0.90695
- 55 ALA 61 ASP 63 -0.87415
- 56 PRO 79 GLY 81 -0.53122
- 57 GLU 86 ALA 101 -0.45570
- 58 VAL 87 SER 100 -0.43896
- 59 THR 88 VAL 99 -0.44839
- 60 PHE 89 HIS 98 -0.53019
- 61 ASP 90 LEU 97 -0.66117
- 62 ILE 91 GLY 95 -0.42610
- 63 ILE 91 ILE 96 -0.40396
- 64 ASP 92 ASP 94 -1.02372
- 65 ILE 96 ILE 114 -0.39961
- 66 LEU 97 THR 113 -0.51659
- 67 HIS 98 ILE 112 -0.48750
- 68 VAL 99 LYS 111 -0.51843
- 69 SER 100 GLN 110 -0.47256
- 70 ALA 101 GLU 109 -0.44947
- 71 LYS 102 GLY 107 -0.40132
- 72 LYS 102 LYS 108 -0.56467
- 73 ASP 103 ASN 105 -0.75264
- 74 ASP 103 SER 106 -0.51054
- 75 LYS 104 SER 106 -0.87232
- 76 LYS 115 SER 117 -0.85825
- 77 LEU 120 GLU 124 -0.32978
- 78 ASN 121 ASP 123 -0.97042
- 79 ASN 121 GLU 124 -0.47841
- 80 GLU 122 GLU 124 -1.19240
- 81 GLU 122 ILE 125 -0.39930
- 82 ASP 123 ILE 125 -1.04399
- 83 ASP 123 GLN 126 -0.46303
- 84 GLU 124 GLN 126 -1.29168
- 85 GLU 124 LYS 127 -0.58942
- 86 ILE 125 LYS 127 -1.37193
- 87 ILE 125 MET 128 -0.43940
- 88 GLN 126 MET 128 -0.98965
- 89 GLN 126 VAL 129 -0.49152
- 90 LYS 127 VAL 129 -1.41104
- 91 LYS 127 ARG 130 -0.48787
- 92 MET 128 ARG 130 -0.83954
- 93 MET 128 ASP 131 -0.37224
- 94 VAL 129 ASP 131 -0.96262
- 95 VAL 129 ALA 132 -0.32179
- 96 ARG 130 ALA 132 -0.78384
- 97 ARG 130 GLU 133 -0.42567
- 98 ASP 131 GLU 133 -1.39526
- 99 ASP 131 ALA 134 -0.55638
-100 ALA 132 ALA 134 -1.09838
-101 ALA 132 ASN 135 -0.53649
-102 GLU 133 ASN 135 -1.02069
-103 ASN 135 GLU 137 -0.93548
-104 ASN 135 ALA 138 -0.41498
-105 ALA 136 ALA 138 -0.99412
-106 ALA 136 ASP 139 -0.50063
-107 GLU 137 ASP 139 -1.37618
-108 GLU 137 ARG 140 -0.51872
-109 ALA 138 ARG 140 -1.07064
-110 ALA 138 LYS 141 -0.51045
-111 ASP 139 LYS 141 -1.24640
-112 ASP 139 PHE 142 -0.46132
-113 ARG 140 PHE 142 -0.91131
-114 ARG 140 GLU 143 -0.38825
-115 LYS 141 GLU 143 -0.98194
-116 LYS 141 GLU 144 -0.42621
-117 PHE 142 GLU 144 -1.07957
-118 PHE 142 LEU 145 -0.43801
-119 GLU 143 LEU 145 -1.07973
-120 GLU 143 VAL 146 -0.48578
-121 GLU 144 VAL 146 -1.21414
-122 GLU 144 GLN 147 -0.51128
-123 LEU 145 GLN 147 -1.12489
-124 LEU 145 THR 148 -0.44504
-125 VAL 146 THR 148 -1.03152
-126 VAL 146 ARG 149 -0.45501
-127 GLN 147 ARG 149 -0.93431
-128 GLN 147 ASN 150 -0.44142
-129 THR 148 ASN 150 -1.11306
-130 THR 148 GLN 151 -0.50530
-131 ARG 149 GLN 151 -1.22557
-132 ARG 149 GLY 152 -0.55954
-133 ASN 150 GLY 152 -1.14265
-134 ASN 150 ASP 153 -0.42395
-135 GLN 151 ASP 153 -0.97193
-136 GLN 151 HIS 154 -0.43564
-137 GLY 152 HIS 154 -1.17033
-138 GLY 152 LEU 155 -0.53920
-139 ASP 153 LEU 155 -1.12758
-140 ASP 153 LEU 156 -0.50057
-141 HIS 154 LEU 156 -0.99729
-142 HIS 154 HIS 157 -0.48339
-143 LEU 155 HIS 157 -0.87636
-144 LEU 155 SER 158 -0.43109
-145 LEU 156 SER 158 -0.83820
-146 LEU 156 THR 159 -0.36505
-147 HIS 157 THR 159 -0.91229
-148 HIS 157 ARG 160 -0.30705
-149 SER 158 ARG 160 -0.88093
-150 SER 158 LYS 161 -0.41378
-151 THR 159 LYS 161 -1.10196
-152 THR 159 GLN 162 -0.43971
-153 ARG 160 GLN 162 -1.02501
-154 ARG 160 VAL 163 -0.31616
-155 LYS 161 VAL 163 -0.90673
-156 LYS 161 GLU 164 -0.38587
-157 GLN 162 GLU 164 -1.08471
-158 GLN 162 GLU 165 -0.47948
-159 VAL 163 GLU 165 -1.12570
-160 VAL 163 ALA 166 -0.45081
-161 GLU 164 ALA 166 -1.12956
-162 ALA 166 ASP 168 -0.77641
-163 ALA 166 LYS 169 -0.36911
-164 GLY 167 LYS 169 -0.66764
-165 PRO 171 ASP 173 -0.88179
-166 PRO 171 ASP 174 -0.39698
-167 ALA 172 ASP 174 -0.99266
-168 ALA 172 LYS 175 -0.38504
-169 ASP 173 LYS 175 -0.83161
-170 ASP 173 THR 176 -0.33586
-171 ASP 174 THR 176 -0.93294
-172 ASP 174 ALA 177 -0.38751
-173 LYS 175 ALA 177 -0.94445
-174 LYS 175 ILE 178 -0.40851
-175 THR 176 ILE 178 -0.75020
-176 THR 176 GLU 179 -0.34602
-177 ALA 177 GLU 179 -0.94266
-178 ALA 177 SER 180 -0.42672
-179 ILE 178 SER 180 -1.13746
-180 ILE 178 ALA 181 -0.58693
-181 GLU 179 ALA 181 -1.24424
-182 GLU 179 LEU 182 -0.45433
-183 SER 180 LEU 182 -1.01754
-184 SER 180 THR 183 -0.43557
-185 ALA 181 THR 183 -1.12915
-186 ALA 181 ALA 184 -0.54895
-187 LEU 182 ALA 184 -1.19872
-188 LEU 182 LEU 185 -0.48142
-189 THR 183 LEU 185 -0.99948
-190 THR 183 GLU 186 -0.38064
-191 ALA 184 GLU 186 -0.99050
-192 ALA 184 THR 187 -0.42397
-193 LEU 185 THR 187 -1.12663
-194 LEU 185 ALA 188 -0.43739
-195 GLU 186 ALA 188 -0.99274
-196 GLU 186 LEU 189 -0.31171
-197 THR 187 LEU 189 -0.97356
-198 ALA 188 LYS 190 -0.90864
-199 ASP 193 ALA 195 -0.96562
-200 ASP 193 ALA 196 -0.37429
-201 LYS 194 ALA 196 -1.02180
-202 LYS 194 ILE 197 -0.46176
-203 ALA 195 ILE 197 -1.10948
-204 ALA 195 GLU 198 -0.56926
-205 ALA 196 GLU 198 -1.27400
-206 ALA 196 ALA 199 -0.36887
-207 ILE 197 ALA 199 -0.79225
-208 ILE 197 LYS 200 -0.36129
-209 GLU 198 LYS 200 -1.08813
-210 GLU 198 MET 201 -0.46086
-211 ALA 199 MET 201 -0.97723
-212 ALA 199 GLN 202 -0.51140
-213 LYS 200 GLN 202 -1.32382
-214 LYS 200 GLU 203 -0.53583
-215 MET 201 GLU 203 -1.06196
-216 MET 201 LEU 204 -0.51208
-217 GLN 202 LEU 204 -1.13901
-218 GLN 202 ALA 205 -0.50654
-219 GLU 203 ALA 205 -1.17064
-220 GLU 203 GLN 206 -0.39380
-221 LEU 204 GLN 206 -0.87081
-222 LEU 204 VAL 207 -0.37935
-223 ALA 205 VAL 207 -0.68895
-224 SER 208 LYS 210 -0.92901
-225 SER 208 LEU 211 -0.42901
-226 GLN 209 LEU 211 -0.97313
-227 GLN 209 MET 212 -0.42402
-228 LYS 210 MET 212 -1.17780
-229 LYS 210 GLU 213 -0.43780
-230 LEU 211 GLU 213 -1.06800
-231 LEU 211 ILE 214 -0.51153
-232 MET 212 ILE 214 -1.05442
-233 MET 212 ALA 215 -0.48169
-234 GLU 213 ALA 215 -0.94768
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.53779
- 2 VAL 7 ASN 28 -0.62723
- 3 PRO 9 LYS 27 -0.43443
- 4 LEU 10 ALA 26 -0.43263
- 5 LEU 10 GLY 56 -0.33961
- 6 SER 11 ILE 25 -0.53784
- 7 SER 11 GLN 55 -0.71424
- 8 LEU 12 THR 23 -0.72877
- 9 LEU 12 LEU 54 -0.43153
- 10 GLY 13 THR 22 -0.41259
- 11 GLY 13 VAL 53 -0.77207
- 12 ILE 14 MET 21 -0.41752
- 13 ILE 14 HIS 52 -0.52628
- 14 GLU 15 VAL 20 -0.40852
- 15 THR 16 GLY 18 -0.50719
- 16 THR 16 LEU 220 -0.51165
- 17 VAL 20 ARG 60 -0.94486
- 18 PRO 32 ILE 91 -0.44841
- 19 THR 33 ASP 90 -0.57973
- 20 LYS 34 PHE 89 -0.51305
- 21 HIS 35 THR 88 -0.52449
- 22 SER 36 VAL 87 -0.58346
- 23 GLN 37 GLU 86 -0.65135
- 24 VAL 38 ILE 85 -0.91359
- 25 PHE 39 GLN 84 -0.85081
- 26 PHE 39 ARG 219 -0.51056
- 27 THR 41 ARG 80 -0.36748
- 28 THR 41 LEU 220 -0.59453
- 29 GLU 43 ASN 45 -0.60918
- 30 GLU 43 PRO 79 -0.41383
- 31 ASP 44 ALA 78 -0.42157
- 32 SER 47 ASP 73 -0.46596
- 33 ALA 48 LEU 72 -0.64067
- 34 VAL 49 ASN 71 -0.51802
- 35 VAL 49 LEU 222 -0.42050
- 36 SER 50 PHE 70 -0.42431
- 37 ILE 51 GLN 69 -0.41313
- 38 HIS 52 GLY 68 -0.51290
- 39 VAL 53 SER 66 -0.48084
- 40 LEU 54 LYS 65 -0.58166
- 41 GLN 55 ASN 64 -0.42185
- 42 ARG 60 ALA 62 -0.90695
- 43 ALA 61 ASP 63 -0.87415
- 44 PRO 79 GLY 81 -0.53122
- 45 GLU 86 ALA 101 -0.45570
- 46 VAL 87 SER 100 -0.43896
- 47 THR 88 VAL 99 -0.44839
- 48 PHE 89 HIS 98 -0.53019
- 49 ASP 90 LEU 97 -0.66117
- 50 ILE 91 GLY 95 -0.42610
- 51 ASP 92 ASP 94 -1.02372
- 52 ILE 96 ILE 114 -0.39961
- 53 LEU 97 THR 113 -0.51659
- 54 HIS 98 ILE 112 -0.48750
- 55 VAL 99 LYS 111 -0.51843
- 56 SER 100 GLN 110 -0.47256
- 57 ALA 101 GLU 109 -0.44947
- 58 LYS 102 LYS 108 -0.56467
- 59 ASP 103 ASN 105 -0.75264
- 60 ASP 103 SER 106 -0.51054
- 61 LYS 104 SER 106 -0.87232
- 62 LYS 115 SER 117 -0.85825
- 63 LEU 120 GLU 124 -0.32978
- 64 ASN 121 ASP 123 -0.97042
- 65 ASN 121 GLU 124 -0.47841
- 66 GLU 122 GLU 124 -1.19240
- 67 GLU 122 ILE 125 -0.39930
- 68 ASP 123 ILE 125 -1.04399
- 69 ASP 123 GLN 126 -0.46303
- 70 GLU 124 GLN 126 -1.29168
- 71 GLU 124 LYS 127 -0.58942
- 72 ILE 125 LYS 127 -1.37193
- 73 ILE 125 MET 128 -0.43940
- 74 GLN 126 MET 128 -0.98965
- 75 GLN 126 VAL 129 -0.49152
- 76 LYS 127 VAL 129 -1.41104
- 77 LYS 127 ARG 130 -0.48787
- 78 MET 128 ARG 130 -0.83954
- 79 MET 128 ASP 131 -0.37224
- 80 VAL 129 ASP 131 -0.96262
- 81 VAL 129 ALA 132 -0.32179
- 82 ARG 130 ALA 132 -0.78384
- 83 ARG 130 GLU 133 -0.42567
- 84 ASP 131 GLU 133 -1.39526
- 85 ASP 131 ALA 134 -0.55638
- 86 ALA 132 ALA 134 -1.09838
- 87 ALA 132 ASN 135 -0.53649
- 88 GLU 133 ASN 135 -1.02069
- 89 ASN 135 GLU 137 -0.93548
- 90 ASN 135 ALA 138 -0.41498
- 91 ALA 136 ALA 138 -0.99412
- 92 ALA 136 ASP 139 -0.50063
- 93 GLU 137 ASP 139 -1.37618
- 94 GLU 137 ARG 140 -0.51872
- 95 ALA 138 ARG 140 -1.07064
- 96 ALA 138 LYS 141 -0.51045
- 97 ASP 139 LYS 141 -1.24640
- 98 ASP 139 PHE 142 -0.46132
- 99 ARG 140 PHE 142 -0.91131
-100 ARG 140 GLU 143 -0.38825
-101 LYS 141 GLU 143 -0.98194
-102 LYS 141 GLU 144 -0.42621
-103 PHE 142 GLU 144 -1.07957
-104 PHE 142 LEU 145 -0.43801
-105 GLU 143 LEU 145 -1.07973
-106 GLU 143 VAL 146 -0.48578
-107 GLU 144 VAL 146 -1.21414
-108 GLU 144 GLN 147 -0.51128
-109 LEU 145 GLN 147 -1.12489
-110 LEU 145 THR 148 -0.44504
-111 VAL 146 THR 148 -1.03152
-112 VAL 146 ARG 149 -0.45501
-113 GLN 147 ARG 149 -0.93431
-114 GLN 147 ASN 150 -0.44142
-115 THR 148 ASN 150 -1.11306
-116 THR 148 GLN 151 -0.50530
-117 ARG 149 GLN 151 -1.22557
-118 ARG 149 GLY 152 -0.55954
-119 ASN 150 GLY 152 -1.14265
-120 ASN 150 ASP 153 -0.42395
-121 GLN 151 ASP 153 -0.97193
-122 GLN 151 HIS 154 -0.43564
-123 GLY 152 HIS 154 -1.17033
-124 GLY 152 LEU 155 -0.53920
-125 ASP 153 LEU 155 -1.12758
-126 ASP 153 LEU 156 -0.50057
-127 HIS 154 LEU 156 -0.99729
-128 HIS 154 HIS 157 -0.48339
-129 LEU 155 HIS 157 -0.87636
-130 LEU 155 SER 158 -0.43109
-131 LEU 156 SER 158 -0.83820
-132 LEU 156 THR 159 -0.36505
-133 HIS 157 THR 159 -0.91229
-134 HIS 157 ARG 160 -0.30705
-135 SER 158 ARG 160 -0.88093
-136 SER 158 LYS 161 -0.41378
-137 THR 159 LYS 161 -1.10196
-138 THR 159 GLN 162 -0.43971
-139 ARG 160 GLN 162 -1.02501
-140 ARG 160 VAL 163 -0.31616
-141 LYS 161 VAL 163 -0.90673
-142 LYS 161 GLU 164 -0.38587
-143 GLN 162 GLU 164 -1.08471
-144 GLN 162 GLU 165 -0.47948
-145 VAL 163 GLU 165 -1.12570
-146 VAL 163 ALA 166 -0.45081
-147 GLU 164 ALA 166 -1.12956
-148 ALA 166 ASP 168 -0.77641
-149 ALA 166 LYS 169 -0.36911
-150 GLY 167 LYS 169 -0.66764
-151 PRO 171 ASP 173 -0.88179
-152 PRO 171 ASP 174 -0.39698
-153 ALA 172 ASP 174 -0.99266
-154 ALA 172 LYS 175 -0.38504
-155 ASP 173 LYS 175 -0.83161
-156 ASP 173 THR 176 -0.33586
-157 ASP 174 THR 176 -0.93294
-158 ASP 174 ALA 177 -0.38751
-159 LYS 175 ALA 177 -0.94445
-160 LYS 175 ILE 178 -0.40851
-161 THR 176 ILE 178 -0.75020
-162 THR 176 GLU 179 -0.34602
-163 ALA 177 GLU 179 -0.94266
-164 ALA 177 SER 180 -0.42672
-165 ILE 178 SER 180 -1.13746
-166 ILE 178 ALA 181 -0.58693
-167 GLU 179 ALA 181 -1.24424
-168 GLU 179 LEU 182 -0.45433
-169 SER 180 LEU 182 -1.01754
-170 SER 180 THR 183 -0.43557
-171 ALA 181 THR 183 -1.12915
-172 ALA 181 ALA 184 -0.54895
-173 LEU 182 ALA 184 -1.19872
-174 LEU 182 LEU 185 -0.48142
-175 THR 183 LEU 185 -0.99948
-176 THR 183 GLU 186 -0.38064
-177 ALA 184 GLU 186 -0.99050
-178 ALA 184 THR 187 -0.42397
-179 LEU 185 THR 187 -1.12663
-180 LEU 185 ALA 188 -0.43739
-181 GLU 186 ALA 188 -0.99274
-182 GLU 186 LEU 189 -0.31171
-183 THR 187 LEU 189 -0.97356
-184 ALA 188 LYS 190 -0.90864
-185 ASP 193 ALA 195 -0.96562
-186 ASP 193 ALA 196 -0.37429
-187 LYS 194 ALA 196 -1.02180
-188 LYS 194 ILE 197 -0.46176
-189 ALA 195 ILE 197 -1.10948
-190 ALA 195 GLU 198 -0.56926
-191 ALA 196 GLU 198 -1.27400
-192 ALA 196 ALA 199 -0.36887
-193 ILE 197 ALA 199 -0.79225
-194 ILE 197 LYS 200 -0.36129
-195 GLU 198 LYS 200 -1.08813
-196 GLU 198 MET 201 -0.46086
-197 ALA 199 MET 201 -0.97723
-198 ALA 199 GLN 202 -0.51140
-199 LYS 200 GLN 202 -1.32382
-200 LYS 200 GLU 203 -0.53583
-201 MET 201 GLU 203 -1.06196
-202 MET 201 LEU 204 -0.51208
-203 GLN 202 LEU 204 -1.13901
-204 GLN 202 ALA 205 -0.50654
-205 GLU 203 ALA 205 -1.17064
-206 GLU 203 GLN 206 -0.39380
-207 LEU 204 GLN 206 -0.87081
-208 LEU 204 VAL 207 -0.37935
-209 ALA 205 VAL 207 -0.68895
-210 SER 208 LYS 210 -0.92901
-211 SER 208 LEU 211 -0.42901
-212 GLN 209 LEU 211 -0.97313
-213 GLN 209 MET 212 -0.42402
-214 LYS 210 MET 212 -1.17780
-215 LYS 210 GLU 213 -0.43780
-216 LEU 211 GLU 213 -1.06800
-217 LEU 211 ILE 214 -0.51153
-218 MET 212 ILE 214 -1.05442
-219 MET 212 ALA 215 -0.48169
-220 GLU 213 ALA 215 -0.94768
-Helix 1 121 135
-Helix 2 136 166
-Helix 3 171 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 14 56 51
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 39 91 83
-antiparallel beta 5 46 52 73 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 85 90 101 96
-antiparallel beta 8 95 102 114 107
- UNRES seq:
- beta 9 12 28 25
- beta 10 15 57 52
- beta 12 16 24 20
- beta 32 40 92 84
- beta 47 53 74 68
- beta 53 56 67 64
- beta 86 91 102 97
- beta 96 103 115 108
- helix 122 136
- helix 137 167
- helix 172 191
- helix 194 209
- helix 210 216
- roznica 5.348569847484796E-002 1
- roznica 5.924469462269411E-002 1
- roznica 6.527374490249960E-002 1
- roznica 7.155490647045193E-002 1
- roznica 7.807009669340470E-002 1
- roznica 8.480462969540481E-002 1
- roznica 9.175411727040927E-002 1
- roznica 9.892368540760366E-002 1
- roznica 0.106314181147526 1
- roznica 0.113914010997772 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ALA 26
- 14 LEU 10 LYS 27
- 15 LEU 10 GLN 55
- 16 LEU 10 GLY 56
- 17 SER 11 THR 23
- 18 SER 11 LEU 24
- 19 SER 11 ILE 25
- 20 SER 11 ALA 26
- 21 SER 11 LEU 54
- 22 SER 11 GLN 55
- 23 SER 11 GLY 56
- 24 LEU 12 THR 22
- 25 LEU 12 THR 23
- 26 LEU 12 LEU 24
- 27 LEU 12 VAL 53
- 28 LEU 12 LEU 54
- 29 LEU 12 GLN 55
- 30 GLY 13 MET 21
- 31 GLY 13 THR 22
- 32 GLY 13 THR 23
- 33 GLY 13 HIS 52
- 34 GLY 13 VAL 53
- 35 GLY 13 LEU 54
- 36 ILE 14 MET 21
- 37 ILE 14 ILE 51
- 38 ILE 14 HIS 52
- 39 ILE 14 VAL 53
- 40 GLU 15 GLY 19
- 41 GLU 15 VAL 20
- 42 GLU 15 MET 21
- 43 THR 16 GLY 18
- 44 THR 16 GLY 19
- 45 THR 16 ARG 219
- 46 THR 16 LEU 220
- 47 THR 16 LEU 221
- 48 MET 17 GLY 19
- 49 GLY 19 LYS 59
- 50 GLY 19 ARG 60
- 51 GLY 19 ALA 61
- 52 VAL 20 LYS 59
- 53 VAL 20 ARG 60
- 54 THR 23 ILE 25
- 55 ALA 26 ASN 28
- 56 LYS 27 THR 29
- 57 THR 30 PRO 32
- 58 ILE 31 THR 33
- 59 ILE 31 ILE 91
- 60 ILE 31 ASP 92
- 61 PRO 32 ASP 90
- 62 PRO 32 ILE 91
- 63 PRO 32 ASP 92
- 64 THR 33 PHE 89
- 65 THR 33 ASP 90
- 66 LYS 34 THR 88
- 67 LYS 34 PHE 89
- 68 HIS 35 VAL 87
- 69 HIS 35 THR 88
- 70 SER 36 GLU 86
- 71 SER 36 VAL 87
- 72 GLN 37 ILE 85
- 73 GLN 37 GLU 86
- 74 GLN 37 VAL 87
- 75 VAL 38 GLN 84
- 76 VAL 38 ILE 85
- 77 VAL 38 GLU 86
- 78 PHE 39 PRO 83
- 79 PHE 39 GLN 84
- 80 PHE 39 ILE 85
- 81 PHE 39 ASN 218
- 82 PHE 39 ARG 219
- 83 PHE 39 LEU 220
- 84 SER 40 ALA 42
- 85 SER 40 ARG 80
- 86 SER 40 GLY 81
- 87 SER 40 MET 82
- 88 SER 40 PRO 83
- 89 SER 40 ARG 219
- 90 SER 40 LEU 220
- 91 THR 41 GLU 43
- 92 THR 41 ARG 80
- 93 THR 41 LEU 220
- 94 THR 41 LEU 221
- 95 ALA 42 ARG 80
- 96 GLU 43 ASN 45
- 97 GLU 43 PRO 79
- 98 GLU 43 ARG 80
- 99 ASP 44 GLN 46
-100 ASP 44 PRO 77
-101 ASP 44 ALA 78
-102 ASP 44 PRO 79
-103 ASN 45 SER 47
-104 ASN 45 PRO 77
-105 GLN 46 ALA 48
-106 SER 47 LEU 72
-107 SER 47 ASP 73
-108 SER 47 GLY 74
-109 SER 47 ILE 75
-110 ALA 48 ASN 71
-111 ALA 48 LEU 72
-112 ALA 48 ASP 73
-113 ALA 48 LEU 222
-114 ALA 48 THR 223
-115 VAL 49 PHE 70
-116 VAL 49 ASN 71
-117 VAL 49 LEU 222
-118 VAL 49 THR 223
-119 SER 50 GLN 69
-120 SER 50 PHE 70
-121 SER 50 ASN 71
-122 ILE 51 GLY 68
-123 ILE 51 GLN 69
-124 HIS 52 LEU 67
-125 HIS 52 GLY 68
-126 VAL 53 LYS 65
-127 VAL 53 SER 66
-128 VAL 53 LEU 67
-129 LEU 54 ASN 64
-130 LEU 54 LYS 65
-131 LEU 54 SER 66
-132 GLN 55 ASN 64
-133 GLU 57 LYS 59
-134 ARG 58 ARG 60
-135 LYS 59 ALA 61
-136 ARG 60 ALA 62
-137 ARG 60 ASP 63
-138 ALA 61 ASP 63
-139 ALA 62 ASN 64
-140 LYS 65 LEU 67
-141 SER 66 GLY 68
-142 LEU 72 GLY 74
-143 ASP 73 ILE 75
-144 ILE 75 PRO 77
-145 ALA 78 ARG 80
-146 PRO 79 GLY 81
-147 ARG 80 MET 82
-148 GLY 81 PRO 83
-149 GLN 84 GLU 86
-150 ILE 85 VAL 87
-151 ILE 85 ALA 101
-152 ILE 85 LYS 102
-153 GLU 86 SER 100
-154 GLU 86 ALA 101
-155 VAL 87 VAL 99
-156 VAL 87 SER 100
-157 THR 88 HIS 98
-158 THR 88 VAL 99
-159 PHE 89 LEU 97
-160 PHE 89 HIS 98
-161 ASP 90 ILE 96
-162 ASP 90 LEU 97
-163 ILE 91 ALA 93
-164 ILE 91 ASP 94
-165 ILE 91 GLY 95
-166 ILE 91 ILE 96
-167 ILE 91 LEU 97
-168 ASP 92 ASP 94
-169 ASP 92 GLY 95
-170 ALA 93 GLY 95
-171 ASP 94 ILE 96
-172 GLY 95 LYS 115
-173 ILE 96 THR 113
-174 ILE 96 ILE 114
-175 ILE 96 LYS 115
-176 LEU 97 ILE 112
-177 LEU 97 THR 113
-178 HIS 98 LYS 111
-179 HIS 98 ILE 112
-180 HIS 98 THR 113
-181 VAL 99 GLN 110
-182 VAL 99 LYS 111
-183 SER 100 GLU 109
-184 SER 100 GLN 110
-185 ALA 101 LYS 108
-186 ALA 101 GLU 109
-187 LYS 102 LYS 104
-188 LYS 102 SER 106
-189 LYS 102 GLY 107
-190 LYS 102 LYS 108
-191 ASP 103 ASN 105
-192 ASP 103 SER 106
-193 ASP 103 GLY 107
-194 LYS 104 SER 106
-195 ASN 105 GLY 107
-196 SER 106 LYS 108
-197 ILE 114 ALA 116
-198 ILE 114 SER 117
-199 LYS 115 SER 117
-200 ALA 116 SER 118
-201 LEU 120 GLU 122
-202 LEU 120 ASP 123
-203 LEU 120 GLU 124
-204 ASN 121 ASP 123
-205 ASN 121 GLU 124
-206 GLU 122 GLU 124
-207 GLU 122 ILE 125
-208 ASP 123 ILE 125
-209 ASP 123 GLN 126
-210 GLU 124 GLN 126
-211 GLU 124 LYS 127
-212 ILE 125 LYS 127
-213 ILE 125 MET 128
-214 GLN 126 MET 128
-215 GLN 126 VAL 129
-216 GLN 126 ARG 130
-217 LYS 127 VAL 129
-218 LYS 127 ARG 130
-219 MET 128 ARG 130
-220 MET 128 ASP 131
-221 VAL 129 ASP 131
-222 VAL 129 ALA 132
-223 ARG 130 ALA 132
-224 ARG 130 GLU 133
-225 ARG 130 ALA 134
-226 ASP 131 GLU 133
-227 ASP 131 ALA 134
-228 ASP 131 ASN 135
-229 ALA 132 ALA 134
-230 ALA 132 ASN 135
-231 GLU 133 ASN 135
-232 ALA 134 ALA 136
-233 ASN 135 GLU 137
-234 ASN 135 ALA 138
-235 ALA 136 ALA 138
-236 ALA 136 ASP 139
-237 GLU 137 ASP 139
-238 GLU 137 ARG 140
-239 GLU 137 LYS 141
-240 ALA 138 ARG 140
-241 ALA 138 LYS 141
-242 ASP 139 LYS 141
-243 ASP 139 PHE 142
-244 ARG 140 PHE 142
-245 ARG 140 GLU 143
-246 LYS 141 GLU 143
-247 LYS 141 GLU 144
-248 PHE 142 GLU 144
-249 PHE 142 LEU 145
-250 GLU 143 LEU 145
-251 GLU 143 VAL 146
-252 GLU 143 GLN 147
-253 GLU 144 VAL 146
-254 GLU 144 GLN 147
-255 LEU 145 GLN 147
-256 LEU 145 THR 148
-257 VAL 146 THR 148
-258 VAL 146 ARG 149
-259 VAL 146 ASN 150
-260 GLN 147 ARG 149
-261 GLN 147 ASN 150
-262 THR 148 ASN 150
-263 THR 148 GLN 151
-264 THR 148 GLY 152
-265 ARG 149 GLN 151
-266 ARG 149 GLY 152
-267 ARG 149 ASP 153
-268 ASN 150 GLY 152
-269 ASN 150 ASP 153
-270 GLN 151 ASP 153
-271 GLN 151 HIS 154
-272 GLY 152 HIS 154
-273 GLY 152 LEU 155
-274 GLY 152 LEU 156
-275 ASP 153 LEU 155
-276 ASP 153 LEU 156
-277 ASP 153 HIS 157
-278 HIS 154 LEU 156
-279 HIS 154 HIS 157
-280 HIS 154 SER 158
-281 LEU 155 HIS 157
-282 LEU 155 SER 158
-283 LEU 155 THR 159
-284 LEU 156 SER 158
-285 LEU 156 THR 159
-286 HIS 157 THR 159
-287 HIS 157 ARG 160
-288 SER 158 ARG 160
-289 SER 158 LYS 161
-290 THR 159 LYS 161
-291 THR 159 GLN 162
-292 ARG 160 GLN 162
-293 ARG 160 VAL 163
-294 LYS 161 VAL 163
-295 LYS 161 GLU 164
-296 GLN 162 GLU 164
-297 GLN 162 GLU 165
-298 VAL 163 GLU 165
-299 VAL 163 ALA 166
-300 GLU 164 ALA 166
-301 GLU 165 GLY 167
-302 ALA 166 ASP 168
-303 ALA 166 LYS 169
-304 GLY 167 LYS 169
-305 ASP 168 LEU 170
-306 LEU 170 ALA 172
-307 LEU 170 ASP 174
-308 PRO 171 ASP 173
-309 PRO 171 ASP 174
-310 ALA 172 ASP 174
-311 ALA 172 LYS 175
-312 ASP 173 LYS 175
-313 ASP 173 THR 176
-314 ASP 174 THR 176
-315 ASP 174 ALA 177
-316 LYS 175 ALA 177
-317 LYS 175 ILE 178
-318 LYS 175 GLU 179
-319 THR 176 ILE 178
-320 THR 176 GLU 179
-321 ALA 177 GLU 179
-322 ALA 177 SER 180
-323 ALA 177 ALA 181
-324 ILE 178 SER 180
-325 ILE 178 ALA 181
-326 ILE 178 LEU 182
-327 GLU 179 ALA 181
-328 GLU 179 LEU 182
-329 SER 180 LEU 182
-330 SER 180 THR 183
-331 SER 180 ALA 184
-332 ALA 181 THR 183
-333 ALA 181 ALA 184
-334 ALA 181 LEU 185
-335 LEU 182 ALA 184
-336 LEU 182 LEU 185
-337 THR 183 LEU 185
-338 THR 183 GLU 186
-339 ALA 184 GLU 186
-340 ALA 184 THR 187
-341 LEU 185 THR 187
-342 LEU 185 ALA 188
-343 GLU 186 ALA 188
-344 GLU 186 LEU 189
-345 THR 187 LEU 189
-346 THR 187 LYS 190
-347 ALA 188 LYS 190
-348 LEU 189 GLY 191
-349 GLY 191 ASP 193
-350 GLU 192 LYS 194
-351 ASP 193 ALA 195
-352 ASP 193 ALA 196
-353 LYS 194 ALA 196
-354 LYS 194 ILE 197
-355 LYS 194 GLU 198
-356 ALA 195 ILE 197
-357 ALA 195 GLU 198
-358 ALA 196 GLU 198
-359 ALA 196 ALA 199
-360 ILE 197 ALA 199
-361 ILE 197 LYS 200
-362 GLU 198 LYS 200
-363 GLU 198 MET 201
-364 ALA 199 MET 201
-365 ALA 199 GLN 202
-366 LYS 200 GLN 202
-367 LYS 200 GLU 203
-368 LYS 200 LEU 204
-369 MET 201 GLU 203
-370 MET 201 LEU 204
-371 MET 201 ALA 205
-372 GLN 202 LEU 204
-373 GLN 202 ALA 205
-374 GLU 203 ALA 205
-375 GLU 203 GLN 206
-376 LEU 204 GLN 206
-377 LEU 204 VAL 207
-378 ALA 205 VAL 207
-379 ALA 205 SER 208
-380 GLN 206 SER 208
-381 VAL 207 GLN 209
-382 SER 208 LYS 210
-383 SER 208 LEU 211
-384 GLN 209 LEU 211
-385 GLN 209 MET 212
-386 LYS 210 MET 212
-387 LYS 210 GLU 213
-388 LEU 211 GLU 213
-389 LEU 211 ILE 214
-390 LEU 211 ALA 215
-391 MET 212 ILE 214
-392 MET 212 ALA 215
-393 GLU 213 ALA 215
- Hairpins:
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-
-GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104
-LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -206.978297905417
- VDW energy between peptide-group centers: -414.363835174203
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.58914
- 2 VAL 7 ASN 28 -0.63185
- 3 VAL 7 THR 29 -0.56062
- 4 THR 8 LYS 27 -0.37429
- 5 PRO 9 LYS 27 -0.42810
- 6 LEU 10 ALA 26 -0.42669
- 7 LEU 10 GLN 55 -0.46512
- 8 LEU 10 GLY 56 -0.36883
- 9 SER 11 ILE 25 -0.53400
- 10 SER 11 GLN 55 -0.87897
- 11 LEU 12 THR 23 -0.74286
- 12 LEU 12 LEU 24 -0.58908
- 13 LEU 12 LEU 54 -0.39288
- 14 GLY 13 VAL 53 -0.90965
- 15 ILE 14 MET 21 -0.30655
- 16 ILE 14 HIS 52 -0.65962
- 17 GLU 15 VAL 20 -0.42721
- 18 THR 16 GLY 18 -0.52889
- 19 THR 16 LEU 220 -0.55896
- 20 GLY 19 ARG 60 -0.50640
- 21 VAL 20 LYS 59 -0.53525
- 22 VAL 20 ARG 60 -0.91226
- 23 PRO 32 ILE 91 -0.44663
- 24 THR 33 ASP 90 -0.59585
- 25 LYS 34 PHE 89 -0.51212
- 26 HIS 35 THR 88 -0.50815
- 27 SER 36 VAL 87 -0.62086
- 28 GLN 37 ILE 85 -0.47819
- 29 GLN 37 GLU 86 -0.61426
- 30 VAL 38 GLN 84 -0.49394
- 31 VAL 38 ILE 85 -0.72916
- 32 PHE 39 GLN 84 -0.95732
- 33 PHE 39 ARG 219 -0.51804
- 34 SER 40 LEU 220 -0.35163
- 35 THR 41 ARG 80 -0.36367
- 36 THR 41 LEU 220 -0.51160
- 37 GLU 43 ASN 45 -0.57282
- 38 GLU 43 PRO 79 -0.51919
- 39 ASP 44 ALA 78 -0.40827
- 40 SER 47 ASP 73 -0.46694
- 41 SER 47 GLY 74 -0.38523
- 42 ALA 48 ASN 71 -0.33601
- 43 ALA 48 LEU 72 -0.62215
- 44 VAL 49 ASN 71 -0.47870
- 45 VAL 49 LEU 222 -0.44347
- 46 VAL 49 THR 223 -0.56266
- 47 SER 50 PHE 70 -0.39470
- 48 ILE 51 GLN 69 -0.41012
- 49 HIS 52 GLY 68 -0.51469
- 50 VAL 53 SER 66 -0.47846
- 51 LEU 54 ASN 64 -0.37583
- 52 LEU 54 LYS 65 -0.60011
- 53 GLN 55 ASN 64 -0.36369
- 54 ARG 60 ALA 62 -0.95033
- 55 ALA 61 ASP 63 -0.89885
- 56 PRO 79 GLY 81 -0.54009
- 57 GLU 86 ALA 101 -0.43334
- 58 VAL 87 SER 100 -0.41398
- 59 THR 88 VAL 99 -0.45483
- 60 PHE 89 HIS 98 -0.52726
- 61 ASP 90 LEU 97 -0.66202
- 62 ILE 91 GLY 95 -0.43068
- 63 ILE 91 ILE 96 -0.41238
- 64 ASP 92 ASP 94 -1.04418
- 65 ILE 96 ILE 114 -0.38849
- 66 LEU 97 THR 113 -0.51138
- 67 HIS 98 ILE 112 -0.50004
- 68 VAL 99 LYS 111 -0.51942
- 69 SER 100 GLN 110 -0.46950
- 70 ALA 101 GLU 109 -0.44891
- 71 LYS 102 GLY 107 -0.48293
- 72 LYS 102 LYS 108 -0.64062
- 73 ASP 103 ASN 105 -0.83840
- 74 ASP 103 SER 106 -0.56912
- 75 LYS 104 SER 106 -0.82894
- 76 LYS 115 SER 117 -0.88568
- 77 LEU 120 GLU 124 -0.34846
- 78 ASN 121 ASP 123 -1.04730
- 79 ASN 121 GLU 124 -0.53969
- 80 GLU 122 GLU 124 -1.36391
- 81 GLU 122 ILE 125 -0.39441
- 82 ASP 123 ILE 125 -0.88362
- 83 ASP 123 GLN 126 -0.40968
- 84 GLU 124 GLN 126 -1.27010
- 85 GLU 124 LYS 127 -0.60359
- 86 ILE 125 LYS 127 -1.51308
- 87 ILE 125 MET 128 -0.47616
- 88 GLN 126 MET 128 -1.07963
- 89 GLN 126 VAL 129 -0.56203
- 90 LYS 127 VAL 129 -1.45386
- 91 LYS 127 ARG 130 -0.49372
- 92 MET 128 ARG 130 -0.78701
- 93 MET 128 ASP 131 -0.35786
- 94 VAL 129 ASP 131 -0.96790
- 95 ARG 130 ALA 132 -0.65149
- 96 ARG 130 GLU 133 -0.36650
- 97 ASP 131 GLU 133 -1.41142
- 98 ASP 131 ALA 134 -0.55145
- 99 ALA 132 ALA 134 -1.12185
-100 ALA 132 ASN 135 -0.58065
-101 GLU 133 ASN 135 -1.17927
-102 ASN 135 GLU 137 -0.95923
-103 ASN 135 ALA 138 -0.41717
-104 ALA 136 ALA 138 -1.00973
-105 ALA 136 ASP 139 -0.54687
-106 GLU 137 ASP 139 -1.59289
-107 GLU 137 ARG 140 -0.58180
-108 ALA 138 ARG 140 -1.01319
-109 ALA 138 LYS 141 -0.51925
-110 ASP 139 LYS 141 -1.24683
-111 ASP 139 PHE 142 -0.39669
-112 ARG 140 PHE 142 -0.74278
-113 ARG 140 GLU 143 -0.37054
-114 LYS 141 GLU 143 -1.04664
-115 LYS 141 GLU 144 -0.43036
-116 PHE 142 GLU 144 -1.05954
-117 PHE 142 LEU 145 -0.47073
-118 GLU 143 LEU 145 -1.21672
-119 GLU 143 VAL 146 -0.52072
-120 GLU 144 VAL 146 -1.14279
-121 GLU 144 GLN 147 -0.49999
-122 LEU 145 GLN 147 -1.14144
-123 LEU 145 THR 148 -0.37686
-124 VAL 146 THR 148 -0.88712
-125 VAL 146 ARG 149 -0.42116
-126 GLN 147 ARG 149 -0.95816
-127 GLN 147 ASN 150 -0.45737
-128 THR 148 ASN 150 -1.16907
-129 THR 148 GLN 151 -0.56507
-130 ARG 149 GLN 151 -1.45640
-131 ARG 149 GLY 152 -0.63451
-132 ASN 150 GLY 152 -1.08327
-133 ASN 150 ASP 153 -0.39989
-134 GLN 151 ASP 153 -0.92229
-135 GLN 151 HIS 154 -0.41779
-136 GLY 152 HIS 154 -1.14330
-137 GLY 152 LEU 155 -0.54478
-138 ASP 153 LEU 155 -1.12285
-139 ASP 153 LEU 156 -0.49986
-140 HIS 154 LEU 156 -0.95674
-141 HIS 154 HIS 157 -0.47404
-142 LEU 155 HIS 157 -0.84050
-143 LEU 155 SER 158 -0.43610
-144 LEU 156 SER 158 -0.85512
-145 LEU 156 THR 159 -0.39830
-146 HIS 157 THR 159 -0.94115
-147 SER 158 ARG 160 -0.75577
-148 SER 158 LYS 161 -0.38946
-149 THR 159 LYS 161 -1.08239
-150 THR 159 GLN 162 -0.41878
-151 ARG 160 GLN 162 -0.97230
-152 LYS 161 VAL 163 -0.95017
-153 LYS 161 GLU 164 -0.35908
-154 GLN 162 GLU 164 -0.96176
-155 GLN 162 GLU 165 -0.43424
-156 VAL 163 GLU 165 -1.17111
-157 VAL 163 ALA 166 -0.48093
-158 GLU 164 ALA 166 -1.37797
-159 ALA 166 ASP 168 -0.79289
-160 ALA 166 LYS 169 -0.37760
-161 GLY 167 LYS 169 -0.65662
-162 PRO 171 ASP 173 -0.90408
-163 PRO 171 ASP 174 -0.40831
-164 ALA 172 ASP 174 -0.98283
-165 ALA 172 LYS 175 -0.37747
-166 ASP 173 LYS 175 -0.78342
-167 ASP 173 THR 176 -0.32699
-168 ASP 174 THR 176 -0.92652
-169 ASP 174 ALA 177 -0.35225
-170 LYS 175 ALA 177 -0.86206
-171 LYS 175 ILE 178 -0.38791
-172 THR 176 ILE 178 -0.72333
-173 THR 176 GLU 179 -0.35492
-174 ALA 177 GLU 179 -0.98913
-175 ALA 177 SER 180 -0.45557
-176 ILE 178 SER 180 -1.16232
-177 ILE 178 ALA 181 -0.62022
-178 GLU 179 ALA 181 -1.19961
-179 GLU 179 LEU 182 -0.44306
-180 SER 180 LEU 182 -1.01363
-181 SER 180 THR 183 -0.43240
-182 ALA 181 THR 183 -1.11278
-183 ALA 181 ALA 184 -0.54215
-184 LEU 182 ALA 184 -1.18248
-185 LEU 182 LEU 185 -0.48339
-186 THR 183 LEU 185 -1.00212
-187 THR 183 GLU 186 -0.38242
-188 ALA 184 GLU 186 -0.97704
-189 ALA 184 THR 187 -0.42613
-190 LEU 185 THR 187 -1.11029
-191 LEU 185 ALA 188 -0.43304
-192 GLU 186 ALA 188 -0.96299
-193 GLU 186 LEU 189 -0.31771
-194 THR 187 LEU 189 -1.00095
-195 ALA 188 LYS 190 -0.91006
-196 ASP 193 ALA 195 -0.98535
-197 ASP 193 ALA 196 -0.37239
-198 LYS 194 ALA 196 -0.98278
-199 LYS 194 ILE 197 -0.46682
-200 ALA 195 ILE 197 -1.12282
-201 ALA 195 GLU 198 -0.59246
-202 ALA 196 GLU 198 -1.29820
-203 ALA 196 ALA 199 -0.34788
-204 ILE 197 ALA 199 -0.70966
-205 ILE 197 LYS 200 -0.33529
-206 GLU 198 LYS 200 -1.03480
-207 GLU 198 MET 201 -0.44069
-208 ALA 199 MET 201 -0.92532
-209 ALA 199 GLN 202 -0.54696
-210 LYS 200 GLN 202 -1.43487
-211 LYS 200 GLU 203 -0.58393
-212 MET 201 GLU 203 -1.02215
-213 MET 201 LEU 204 -0.50375
-214 GLN 202 LEU 204 -1.07522
-215 GLN 202 ALA 205 -0.50842
-216 GLU 203 ALA 205 -1.17082
-217 GLU 203 GLN 206 -0.39892
-218 LEU 204 GLN 206 -0.88216
-219 LEU 204 VAL 207 -0.38752
-220 ALA 205 VAL 207 -0.66955
-221 SER 208 LYS 210 -0.90691
-222 SER 208 LEU 211 -0.40886
-223 GLN 209 LEU 211 -0.91816
-224 GLN 209 MET 212 -0.41577
-225 LYS 210 MET 212 -1.21967
-226 LYS 210 GLU 213 -0.45275
-227 LEU 211 GLU 213 -1.09058
-228 LEU 211 ILE 214 -0.53105
-229 MET 212 ILE 214 -1.07441
-230 MET 212 ALA 215 -0.47930
-231 GLU 213 ALA 215 -0.92115
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.58914
- 2 VAL 7 ASN 28 -0.63185
- 3 PRO 9 LYS 27 -0.42810
- 4 LEU 10 ALA 26 -0.42669
- 5 LEU 10 GLY 56 -0.36883
- 6 SER 11 ILE 25 -0.53400
- 7 SER 11 GLN 55 -0.87897
- 8 LEU 12 THR 23 -0.74286
- 9 LEU 12 LEU 54 -0.39288
- 10 GLY 13 VAL 53 -0.90965
- 11 ILE 14 MET 21 -0.30655
- 12 ILE 14 HIS 52 -0.65962
- 13 GLU 15 VAL 20 -0.42721
- 14 THR 16 GLY 18 -0.52889
- 15 THR 16 LEU 220 -0.55896
- 16 VAL 20 ARG 60 -0.91226
- 17 PRO 32 ILE 91 -0.44663
- 18 THR 33 ASP 90 -0.59585
- 19 LYS 34 PHE 89 -0.51212
- 20 HIS 35 THR 88 -0.50815
- 21 SER 36 VAL 87 -0.62086
- 22 GLN 37 GLU 86 -0.61426
- 23 VAL 38 ILE 85 -0.72916
- 24 PHE 39 GLN 84 -0.95732
- 25 PHE 39 ARG 219 -0.51804
- 26 THR 41 ARG 80 -0.36367
- 27 THR 41 LEU 220 -0.51160
- 28 GLU 43 ASN 45 -0.57282
- 29 GLU 43 PRO 79 -0.51919
- 30 ASP 44 ALA 78 -0.40827
- 31 SER 47 ASP 73 -0.46694
- 32 ALA 48 LEU 72 -0.62215
- 33 VAL 49 ASN 71 -0.47870
- 34 VAL 49 THR 223 -0.56266
- 35 SER 50 PHE 70 -0.39470
- 36 ILE 51 GLN 69 -0.41012
- 37 HIS 52 GLY 68 -0.51469
- 38 VAL 53 SER 66 -0.47846
- 39 LEU 54 LYS 65 -0.60011
- 40 GLN 55 ASN 64 -0.36369
- 41 ARG 60 ALA 62 -0.95033
- 42 ALA 61 ASP 63 -0.89885
- 43 PRO 79 GLY 81 -0.54009
- 44 GLU 86 ALA 101 -0.43334
- 45 VAL 87 SER 100 -0.41398
- 46 THR 88 VAL 99 -0.45483
- 47 PHE 89 HIS 98 -0.52726
- 48 ASP 90 LEU 97 -0.66202
- 49 ILE 91 GLY 95 -0.43068
- 50 ASP 92 ASP 94 -1.04418
- 51 ILE 96 ILE 114 -0.38849
- 52 LEU 97 THR 113 -0.51138
- 53 HIS 98 ILE 112 -0.50004
- 54 VAL 99 LYS 111 -0.51942
- 55 SER 100 GLN 110 -0.46950
- 56 ALA 101 GLU 109 -0.44891
- 57 LYS 102 LYS 108 -0.64062
- 58 ASP 103 ASN 105 -0.83840
- 59 ASP 103 SER 106 -0.56912
- 60 LYS 104 SER 106 -0.82894
- 61 LYS 115 SER 117 -0.88568
- 62 LEU 120 GLU 124 -0.34846
- 63 ASN 121 ASP 123 -1.04730
- 64 ASN 121 GLU 124 -0.53969
- 65 GLU 122 GLU 124 -1.36391
- 66 GLU 122 ILE 125 -0.39441
- 67 ASP 123 ILE 125 -0.88362
- 68 ASP 123 GLN 126 -0.40968
- 69 GLU 124 GLN 126 -1.27010
- 70 GLU 124 LYS 127 -0.60359
- 71 ILE 125 LYS 127 -1.51308
- 72 ILE 125 MET 128 -0.47616
- 73 GLN 126 MET 128 -1.07963
- 74 GLN 126 VAL 129 -0.56203
- 75 LYS 127 VAL 129 -1.45386
- 76 LYS 127 ARG 130 -0.49372
- 77 MET 128 ARG 130 -0.78701
- 78 MET 128 ASP 131 -0.35786
- 79 VAL 129 ASP 131 -0.96790
- 80 ARG 130 ALA 132 -0.65149
- 81 ARG 130 GLU 133 -0.36650
- 82 ASP 131 GLU 133 -1.41142
- 83 ASP 131 ALA 134 -0.55145
- 84 ALA 132 ALA 134 -1.12185
- 85 ALA 132 ASN 135 -0.58065
- 86 GLU 133 ASN 135 -1.17927
- 87 ASN 135 GLU 137 -0.95923
- 88 ASN 135 ALA 138 -0.41717
- 89 ALA 136 ALA 138 -1.00973
- 90 ALA 136 ASP 139 -0.54687
- 91 GLU 137 ASP 139 -1.59289
- 92 GLU 137 ARG 140 -0.58180
- 93 ALA 138 ARG 140 -1.01319
- 94 ALA 138 LYS 141 -0.51925
- 95 ASP 139 LYS 141 -1.24683
- 96 ASP 139 PHE 142 -0.39669
- 97 ARG 140 PHE 142 -0.74278
- 98 ARG 140 GLU 143 -0.37054
- 99 LYS 141 GLU 143 -1.04664
-100 LYS 141 GLU 144 -0.43036
-101 PHE 142 GLU 144 -1.05954
-102 PHE 142 LEU 145 -0.47073
-103 GLU 143 LEU 145 -1.21672
-104 GLU 143 VAL 146 -0.52072
-105 GLU 144 VAL 146 -1.14279
-106 GLU 144 GLN 147 -0.49999
-107 LEU 145 GLN 147 -1.14144
-108 LEU 145 THR 148 -0.37686
-109 VAL 146 THR 148 -0.88712
-110 VAL 146 ARG 149 -0.42116
-111 GLN 147 ARG 149 -0.95816
-112 GLN 147 ASN 150 -0.45737
-113 THR 148 ASN 150 -1.16907
-114 THR 148 GLN 151 -0.56507
-115 ARG 149 GLN 151 -1.45640
-116 ARG 149 GLY 152 -0.63451
-117 ASN 150 GLY 152 -1.08327
-118 ASN 150 ASP 153 -0.39989
-119 GLN 151 ASP 153 -0.92229
-120 GLN 151 HIS 154 -0.41779
-121 GLY 152 HIS 154 -1.14330
-122 GLY 152 LEU 155 -0.54478
-123 ASP 153 LEU 155 -1.12285
-124 ASP 153 LEU 156 -0.49986
-125 HIS 154 LEU 156 -0.95674
-126 HIS 154 HIS 157 -0.47404
-127 LEU 155 HIS 157 -0.84050
-128 LEU 155 SER 158 -0.43610
-129 LEU 156 SER 158 -0.85512
-130 LEU 156 THR 159 -0.39830
-131 HIS 157 THR 159 -0.94115
-132 SER 158 ARG 160 -0.75577
-133 SER 158 LYS 161 -0.38946
-134 THR 159 LYS 161 -1.08239
-135 THR 159 GLN 162 -0.41878
-136 ARG 160 GLN 162 -0.97230
-137 LYS 161 VAL 163 -0.95017
-138 LYS 161 GLU 164 -0.35908
-139 GLN 162 GLU 164 -0.96176
-140 GLN 162 GLU 165 -0.43424
-141 VAL 163 GLU 165 -1.17111
-142 VAL 163 ALA 166 -0.48093
-143 GLU 164 ALA 166 -1.37797
-144 ALA 166 ASP 168 -0.79289
-145 ALA 166 LYS 169 -0.37760
-146 GLY 167 LYS 169 -0.65662
-147 PRO 171 ASP 173 -0.90408
-148 PRO 171 ASP 174 -0.40831
-149 ALA 172 ASP 174 -0.98283
-150 ALA 172 LYS 175 -0.37747
-151 ASP 173 LYS 175 -0.78342
-152 ASP 173 THR 176 -0.32699
-153 ASP 174 THR 176 -0.92652
-154 ASP 174 ALA 177 -0.35225
-155 LYS 175 ALA 177 -0.86206
-156 LYS 175 ILE 178 -0.38791
-157 THR 176 ILE 178 -0.72333
-158 THR 176 GLU 179 -0.35492
-159 ALA 177 GLU 179 -0.98913
-160 ALA 177 SER 180 -0.45557
-161 ILE 178 SER 180 -1.16232
-162 ILE 178 ALA 181 -0.62022
-163 GLU 179 ALA 181 -1.19961
-164 GLU 179 LEU 182 -0.44306
-165 SER 180 LEU 182 -1.01363
-166 SER 180 THR 183 -0.43240
-167 ALA 181 THR 183 -1.11278
-168 ALA 181 ALA 184 -0.54215
-169 LEU 182 ALA 184 -1.18248
-170 LEU 182 LEU 185 -0.48339
-171 THR 183 LEU 185 -1.00212
-172 THR 183 GLU 186 -0.38242
-173 ALA 184 GLU 186 -0.97704
-174 ALA 184 THR 187 -0.42613
-175 LEU 185 THR 187 -1.11029
-176 LEU 185 ALA 188 -0.43304
-177 GLU 186 ALA 188 -0.96299
-178 GLU 186 LEU 189 -0.31771
-179 THR 187 LEU 189 -1.00095
-180 ALA 188 LYS 190 -0.91006
-181 ASP 193 ALA 195 -0.98535
-182 ASP 193 ALA 196 -0.37239
-183 LYS 194 ALA 196 -0.98278
-184 LYS 194 ILE 197 -0.46682
-185 ALA 195 ILE 197 -1.12282
-186 ALA 195 GLU 198 -0.59246
-187 ALA 196 GLU 198 -1.29820
-188 ALA 196 ALA 199 -0.34788
-189 ILE 197 ALA 199 -0.70966
-190 ILE 197 LYS 200 -0.33529
-191 GLU 198 LYS 200 -1.03480
-192 GLU 198 MET 201 -0.44069
-193 ALA 199 MET 201 -0.92532
-194 ALA 199 GLN 202 -0.54696
-195 LYS 200 GLN 202 -1.43487
-196 LYS 200 GLU 203 -0.58393
-197 MET 201 GLU 203 -1.02215
-198 MET 201 LEU 204 -0.50375
-199 GLN 202 LEU 204 -1.07522
-200 GLN 202 ALA 205 -0.50842
-201 GLU 203 ALA 205 -1.17082
-202 GLU 203 GLN 206 -0.39892
-203 LEU 204 GLN 206 -0.88216
-204 LEU 204 VAL 207 -0.38752
-205 ALA 205 VAL 207 -0.66955
-206 SER 208 LYS 210 -0.90691
-207 SER 208 LEU 211 -0.40886
-208 GLN 209 LEU 211 -0.91816
-209 GLN 209 MET 212 -0.41577
-210 LYS 210 MET 212 -1.21967
-211 LYS 210 GLU 213 -0.45275
-212 LEU 211 GLU 213 -1.09058
-213 LEU 211 ILE 214 -0.53105
-214 MET 212 ILE 214 -1.07441
-215 MET 212 ALA 215 -0.47930
-216 GLU 213 ALA 215 -0.92115
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 171 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 14 56 51
-antiparallel beta 3 31 39 91 83
-antiparallel beta 4 46 52 73 67
-antiparallel beta 5 52 55 66 63
-antiparallel beta 6 85 90 101 96
-antiparallel beta 7 95 102 114 107
- UNRES seq:
- beta 9 12 28 25
- beta 10 15 57 52
- beta 32 40 92 84
- beta 47 53 74 68
- beta 53 56 67 64
- beta 86 91 102 97
- beta 96 103 115 108
- helix 122 133
- helix 136 161
- helix 172 191
- helix 194 209
- helix 210 216
- roznica 0.121742032324815 1
- roznica 0.129728276303035 1
- roznica 0.137838660201364 1
- roznica 0.146036430965365 1
- roznica 0.154284706629916 1
- roznica 0.162549478067909 1
- roznica 0.170803595169213 1
- roznica 0.179030738037082 1
- roznica 0.187225793172845 1
- roznica 0.195390302187430 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 LEU 5 THR 30
- 3 ASP 6 THR 29
- 4 ASP 6 THR 30
- 5 VAL 7 PRO 9
- 6 VAL 7 LYS 27
- 7 VAL 7 ASN 28
- 8 VAL 7 THR 29
- 9 VAL 7 THR 30
- 10 THR 8 LEU 10
- 11 THR 8 LYS 27
- 12 THR 8 ASN 28
- 13 PRO 9 LYS 27
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 ILE 25
- 29 LEU 12 VAL 53
- 30 LEU 12 LEU 54
- 31 LEU 12 GLN 55
- 32 GLY 13 MET 21
- 33 GLY 13 THR 22
- 34 GLY 13 THR 23
- 35 GLY 13 HIS 52
- 36 GLY 13 VAL 53
- 37 GLY 13 LEU 54
- 38 ILE 14 MET 21
- 39 ILE 14 ILE 51
- 40 ILE 14 HIS 52
- 41 ILE 14 VAL 53
- 42 GLU 15 MET 17
- 43 GLU 15 GLY 19
- 44 GLU 15 VAL 20
- 45 GLU 15 MET 21
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 ARG 219
- 49 THR 16 LEU 220
- 50 THR 16 LEU 221
- 51 MET 17 GLY 19
- 52 GLY 19 LYS 59
- 53 GLY 19 ARG 60
- 54 GLY 19 ALA 61
- 55 VAL 20 LYS 59
- 56 VAL 20 ARG 60
- 57 THR 23 ILE 25
- 58 ALA 26 ASN 28
- 59 THR 30 PRO 32
- 60 ILE 31 THR 33
- 61 ILE 31 ILE 91
- 62 ILE 31 ASP 92
- 63 PRO 32 ASP 90
- 64 PRO 32 ILE 91
- 65 PRO 32 ASP 92
- 66 THR 33 PHE 89
- 67 THR 33 ASP 90
- 68 LYS 34 THR 88
- 69 LYS 34 PHE 89
- 70 HIS 35 VAL 87
- 71 HIS 35 THR 88
- 72 SER 36 GLU 86
- 73 SER 36 VAL 87
- 74 GLN 37 GLN 84
- 75 GLN 37 ILE 85
- 76 GLN 37 GLU 86
- 77 GLN 37 VAL 87
- 78 VAL 38 GLN 84
- 79 VAL 38 ILE 85
- 80 VAL 38 GLU 86
- 81 PHE 39 PRO 83
- 82 PHE 39 GLN 84
- 83 PHE 39 ASN 218
- 84 PHE 39 ARG 219
- 85 PHE 39 LEU 220
- 86 SER 40 ALA 42
- 87 SER 40 ARG 80
- 88 SER 40 GLY 81
- 89 SER 40 MET 82
- 90 SER 40 PRO 83
- 91 SER 40 ARG 219
- 92 SER 40 LEU 220
- 93 THR 41 GLU 43
- 94 THR 41 ARG 80
- 95 THR 41 LEU 220
- 96 THR 41 LEU 221
- 97 ALA 42 ARG 80
- 98 GLU 43 ASN 45
- 99 GLU 43 PRO 79
-100 GLU 43 ARG 80
-101 ASP 44 GLN 46
-102 ASP 44 PRO 77
-103 ASP 44 ALA 78
-104 ASP 44 PRO 79
-105 ASN 45 SER 47
-106 ASN 45 PRO 77
-107 GLN 46 ALA 48
-108 SER 47 LEU 72
-109 SER 47 ASP 73
-110 SER 47 GLY 74
-111 SER 47 ILE 75
-112 ALA 48 ASN 71
-113 ALA 48 LEU 72
-114 ALA 48 ASP 73
-115 ALA 48 LEU 222
-116 ALA 48 THR 223
-117 VAL 49 PHE 70
-118 VAL 49 ASN 71
-119 VAL 49 LEU 222
-120 VAL 49 THR 223
-121 SER 50 GLN 69
-122 SER 50 PHE 70
-123 SER 50 ASN 71
-124 ILE 51 GLY 68
-125 ILE 51 GLN 69
-126 HIS 52 SER 66
-127 HIS 52 LEU 67
-128 HIS 52 GLY 68
-129 VAL 53 LYS 65
-130 VAL 53 SER 66
-131 VAL 53 LEU 67
-132 LEU 54 ASN 64
-133 LEU 54 LYS 65
-134 LEU 54 SER 66
-135 GLN 55 ASN 64
-136 GLU 57 LYS 59
-137 ARG 58 ARG 60
-138 LYS 59 ALA 61
-139 ARG 60 ALA 62
-140 ARG 60 ASP 63
-141 ALA 61 ASP 63
-142 ALA 62 ASN 64
-143 LYS 65 LEU 67
-144 SER 66 GLY 68
-145 LEU 72 GLY 74
-146 ASP 73 ILE 75
-147 ILE 75 PRO 77
-148 ALA 78 ARG 80
-149 PRO 79 GLY 81
-150 ARG 80 MET 82
-151 GLY 81 PRO 83
-152 GLN 84 GLU 86
-153 ILE 85 VAL 87
-154 ILE 85 ALA 101
-155 GLU 86 SER 100
-156 GLU 86 ALA 101
-157 VAL 87 VAL 99
-158 VAL 87 SER 100
-159 THR 88 HIS 98
-160 THR 88 VAL 99
-161 PHE 89 LEU 97
-162 PHE 89 HIS 98
-163 ASP 90 ILE 96
-164 ASP 90 LEU 97
-165 ILE 91 ALA 93
-166 ILE 91 ASP 94
-167 ILE 91 GLY 95
-168 ILE 91 ILE 96
-169 ILE 91 LEU 97
-170 ASP 92 ASP 94
-171 ASP 92 GLY 95
-172 ALA 93 GLY 95
-173 ASP 94 ILE 96
-174 GLY 95 LYS 115
-175 ILE 96 THR 113
-176 ILE 96 ILE 114
-177 ILE 96 LYS 115
-178 LEU 97 ILE 112
-179 LEU 97 THR 113
-180 HIS 98 LYS 111
-181 HIS 98 ILE 112
-182 HIS 98 THR 113
-183 VAL 99 GLN 110
-184 VAL 99 LYS 111
-185 SER 100 GLU 109
-186 SER 100 GLN 110
-187 ALA 101 LYS 108
-188 ALA 101 GLU 109
-189 LYS 102 LYS 104
-190 LYS 102 SER 106
-191 LYS 102 GLY 107
-192 LYS 102 LYS 108
-193 ASP 103 ASN 105
-194 ASP 103 SER 106
-195 ASP 103 GLY 107
-196 LYS 104 SER 106
-197 ASN 105 GLY 107
-198 SER 106 LYS 108
-199 ILE 114 ALA 116
-200 ILE 114 SER 117
-201 LYS 115 SER 117
-202 ALA 116 SER 118
-203 LEU 120 GLU 122
-204 LEU 120 ASP 123
-205 LEU 120 GLU 124
-206 ASN 121 ASP 123
-207 ASN 121 GLU 124
-208 GLU 122 GLU 124
-209 GLU 122 ILE 125
-210 ASP 123 ILE 125
-211 ASP 123 GLN 126
-212 GLU 124 GLN 126
-213 GLU 124 LYS 127
-214 ILE 125 LYS 127
-215 ILE 125 MET 128
-216 ILE 125 VAL 129
-217 GLN 126 MET 128
-218 GLN 126 VAL 129
-219 GLN 126 ARG 130
-220 LYS 127 VAL 129
-221 LYS 127 ARG 130
-222 MET 128 ARG 130
-223 MET 128 ASP 131
-224 VAL 129 ASP 131
-225 VAL 129 ALA 132
-226 ARG 130 ALA 132
-227 ARG 130 GLU 133
-228 ASP 131 GLU 133
-229 ASP 131 ALA 134
-230 ASP 131 ASN 135
-231 ALA 132 ALA 134
-232 ALA 132 ASN 135
-233 GLU 133 ASN 135
-234 ALA 134 ALA 136
-235 ASN 135 GLU 137
-236 ASN 135 ALA 138
-237 ALA 136 ALA 138
-238 ALA 136 ASP 139
-239 ALA 136 ARG 140
-240 GLU 137 ASP 139
-241 GLU 137 ARG 140
-242 GLU 137 LYS 141
-243 ALA 138 ARG 140
-244 ALA 138 LYS 141
-245 ASP 139 LYS 141
-246 ASP 139 PHE 142
-247 ARG 140 PHE 142
-248 ARG 140 GLU 143
-249 LYS 141 GLU 143
-250 LYS 141 GLU 144
-251 PHE 142 GLU 144
-252 PHE 142 LEU 145
-253 GLU 143 LEU 145
-254 GLU 143 VAL 146
-255 GLU 143 GLN 147
-256 GLU 144 VAL 146
-257 GLU 144 GLN 147
-258 LEU 145 GLN 147
-259 LEU 145 THR 148
-260 VAL 146 THR 148
-261 VAL 146 ARG 149
-262 VAL 146 ASN 150
-263 GLN 147 ARG 149
-264 GLN 147 ASN 150
-265 THR 148 ASN 150
-266 THR 148 GLN 151
-267 THR 148 GLY 152
-268 ARG 149 GLN 151
-269 ARG 149 GLY 152
-270 ARG 149 ASP 153
-271 ASN 150 GLY 152
-272 ASN 150 ASP 153
-273 GLN 151 ASP 153
-274 GLN 151 HIS 154
-275 GLY 152 HIS 154
-276 GLY 152 LEU 155
-277 GLY 152 LEU 156
-278 ASP 153 LEU 155
-279 ASP 153 LEU 156
-280 ASP 153 HIS 157
-281 HIS 154 LEU 156
-282 HIS 154 HIS 157
-283 HIS 154 SER 158
-284 LEU 155 HIS 157
-285 LEU 155 SER 158
-286 LEU 155 THR 159
-287 LEU 156 SER 158
-288 LEU 156 THR 159
-289 HIS 157 THR 159
-290 HIS 157 ARG 160
-291 SER 158 ARG 160
-292 SER 158 LYS 161
-293 SER 158 GLN 162
-294 THR 159 LYS 161
-295 THR 159 GLN 162
-296 ARG 160 GLN 162
-297 ARG 160 VAL 163
-298 LYS 161 VAL 163
-299 LYS 161 GLU 164
-300 GLN 162 GLU 164
-301 GLN 162 GLU 165
-302 VAL 163 GLU 165
-303 VAL 163 ALA 166
-304 GLU 164 ALA 166
-305 GLU 165 GLY 167
-306 ALA 166 ASP 168
-307 ALA 166 LYS 169
-308 GLY 167 LYS 169
-309 ASP 168 LEU 170
-310 LEU 170 ALA 172
-311 LEU 170 ASP 174
-312 PRO 171 ASP 173
-313 PRO 171 ASP 174
-314 ALA 172 ASP 174
-315 ALA 172 LYS 175
-316 ASP 173 LYS 175
-317 ASP 173 THR 176
-318 ASP 174 THR 176
-319 ASP 174 ALA 177
-320 LYS 175 ALA 177
-321 LYS 175 ILE 178
-322 LYS 175 GLU 179
-323 THR 176 ILE 178
-324 THR 176 GLU 179
-325 ALA 177 GLU 179
-326 ALA 177 SER 180
-327 ALA 177 ALA 181
-328 ILE 178 SER 180
-329 ILE 178 ALA 181
-330 ILE 178 LEU 182
-331 GLU 179 ALA 181
-332 GLU 179 LEU 182
-333 SER 180 LEU 182
-334 SER 180 THR 183
-335 ALA 181 THR 183
-336 ALA 181 ALA 184
-337 ALA 181 LEU 185
-338 LEU 182 ALA 184
-339 LEU 182 LEU 185
-340 THR 183 LEU 185
-341 THR 183 GLU 186
-342 ALA 184 GLU 186
-343 ALA 184 THR 187
-344 LEU 185 THR 187
-345 LEU 185 ALA 188
-346 GLU 186 ALA 188
-347 GLU 186 LEU 189
-348 THR 187 LEU 189
-349 THR 187 LYS 190
-350 ALA 188 LYS 190
-351 LEU 189 GLY 191
-352 GLY 191 ASP 193
-353 GLU 192 LYS 194
-354 ASP 193 ALA 195
-355 ASP 193 ALA 196
-356 LYS 194 ALA 196
-357 LYS 194 ILE 197
-358 LYS 194 GLU 198
-359 ALA 195 ILE 197
-360 ALA 195 GLU 198
-361 ALA 196 GLU 198
-362 ALA 196 ALA 199
-363 ILE 197 ALA 199
-364 ILE 197 LYS 200
-365 GLU 198 LYS 200
-366 GLU 198 MET 201
-367 ALA 199 MET 201
-368 ALA 199 GLN 202
-369 LYS 200 GLN 202
-370 LYS 200 GLU 203
-371 LYS 200 LEU 204
-372 MET 201 GLU 203
-373 MET 201 LEU 204
-374 MET 201 ALA 205
-375 GLN 202 LEU 204
-376 GLN 202 ALA 205
-377 GLU 203 ALA 205
-378 GLU 203 GLN 206
-379 LEU 204 GLN 206
-380 LEU 204 VAL 207
-381 ALA 205 VAL 207
-382 ALA 205 SER 208
-383 GLN 206 SER 208
-384 VAL 207 GLN 209
-385 SER 208 LYS 210
-386 SER 208 LEU 211
-387 GLN 209 LEU 211
-388 GLN 209 MET 212
-389 LYS 210 MET 212
-390 LYS 210 GLU 213
-391 LYS 210 ILE 214
-392 LEU 211 GLU 213
-393 LEU 211 ILE 214
-394 LEU 211 ALA 215
-395 MET 212 ILE 214
-396 MET 212 ALA 215
-397 GLU 213 ALA 215
- Hairpins:
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-
-GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104
-LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -207.868546350577
- VDW energy between peptide-group centers: -401.143684926476
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.64155
- 2 VAL 7 ASN 28 -0.63806
- 3 VAL 7 THR 29 -0.55310
- 4 THR 8 LYS 27 -0.36654
- 5 PRO 9 LYS 27 -0.42057
- 6 LEU 10 ALA 26 -0.42433
- 7 LEU 10 GLN 55 -0.50416
- 8 LEU 10 GLY 56 -0.39925
- 9 SER 11 ILE 25 -0.53020
- 10 SER 11 GLN 55 -1.07083
- 11 LEU 12 THR 23 -0.74621
- 12 LEU 12 LEU 24 -0.62602
- 13 LEU 12 LEU 54 -0.35045
- 14 GLY 13 VAL 53 -0.97556
- 15 ILE 14 ILE 51 -0.37397
- 16 ILE 14 HIS 52 -0.78066
- 17 GLU 15 GLY 19 -0.31397
- 18 GLU 15 VAL 20 -0.47081
- 19 THR 16 GLY 18 -0.59970
- 20 THR 16 LEU 220 -0.56825
- 21 GLY 19 ARG 60 -0.50129
- 22 VAL 20 LYS 59 -0.53621
- 23 VAL 20 ARG 60 -0.87662
- 24 ALA 26 ASN 28 -0.51220
- 25 PRO 32 ILE 91 -0.44099
- 26 THR 33 ASP 90 -0.61227
- 27 LYS 34 PHE 89 -0.50699
- 28 HIS 35 THR 88 -0.49564
- 29 SER 36 VAL 87 -0.65107
- 30 GLN 37 ILE 85 -0.51523
- 31 GLN 37 GLU 86 -0.52915
- 32 VAL 38 GLN 84 -0.52104
- 33 VAL 38 ILE 85 -0.45617
- 34 PHE 39 GLN 84 -0.89515
- 35 PHE 39 ARG 219 -0.54120
- 36 THR 41 ARG 80 -0.35771
- 37 THR 41 LEU 220 -0.43783
- 38 GLU 43 ASN 45 -0.53632
- 39 GLU 43 PRO 79 -0.68090
- 40 ASP 44 ALA 78 -0.39157
- 41 SER 47 ASP 73 -0.46291
- 42 SER 47 GLY 74 -0.42942
- 43 ALA 48 ASN 71 -0.39370
- 44 ALA 48 LEU 72 -0.59451
- 45 VAL 49 ASN 71 -0.44119
- 46 VAL 49 LEU 222 -0.43732
- 47 VAL 49 THR 223 -0.71621
- 48 SER 50 PHE 70 -0.37995
- 49 ILE 51 GLN 69 -0.40975
- 50 HIS 52 GLY 68 -0.52729
- 51 VAL 53 SER 66 -0.49182
- 52 LEU 54 ASN 64 -0.39166
- 53 LEU 54 LYS 65 -0.61875
- 54 GLN 55 ASN 64 -0.31829
- 55 ARG 60 ALA 62 -1.00160
- 56 ALA 61 ASP 63 -0.92373
- 57 PRO 79 GLY 81 -0.54793
- 58 GLU 86 ALA 101 -0.41608
- 59 VAL 87 SER 100 -0.38311
- 60 THR 88 VAL 99 -0.45847
- 61 PHE 89 HIS 98 -0.52731
- 62 ASP 90 LEU 97 -0.66420
- 63 ILE 91 GLY 95 -0.43797
- 64 ILE 91 ILE 96 -0.42130
- 65 ASP 92 ASP 94 -1.07245
- 66 ILE 96 ILE 114 -0.38283
- 67 LEU 97 THR 113 -0.51113
- 68 HIS 98 ILE 112 -0.51169
- 69 VAL 99 LYS 111 -0.51678
- 70 SER 100 GLN 110 -0.47071
- 71 ALA 101 GLU 109 -0.44815
- 72 LYS 102 GLY 107 -0.57087
- 73 LYS 102 LYS 108 -0.72149
- 74 ASP 103 ASN 105 -0.94565
- 75 ASP 103 SER 106 -0.60544
- 76 LYS 104 SER 106 -0.74665
- 77 LYS 115 SER 117 -0.92455
- 78 LEU 120 GLU 124 -0.37330
- 79 ASN 121 ASP 123 -1.13474
- 80 ASN 121 GLU 124 -0.63134
- 81 GLU 122 GLU 124 -1.62927
- 82 GLU 122 ILE 125 -0.38750
- 83 ASP 123 ILE 125 -0.72924
- 84 ASP 123 GLN 126 -0.34932
- 85 GLU 124 GLN 126 -1.20422
- 86 GLU 124 LYS 127 -0.61093
- 87 ILE 125 LYS 127 -1.65215
- 88 ILE 125 MET 128 -0.50772
- 89 GLN 126 MET 128 -1.19129
- 90 GLN 126 VAL 129 -0.65568
- 91 LYS 127 VAL 129 -1.42101
- 92 LYS 127 ARG 130 -0.49769
- 93 MET 128 ARG 130 -0.74565
- 94 MET 128 ASP 131 -0.35092
- 95 VAL 129 ASP 131 -0.97280
- 96 ARG 130 ALA 132 -0.51856
- 97 ARG 130 GLU 133 -0.30028
- 98 ASP 131 GLU 133 -1.37581
- 99 ASP 131 ALA 134 -0.53613
-100 ALA 132 ALA 134 -1.12766
-101 ALA 132 ASN 135 -0.64499
-102 GLU 133 ASN 135 -1.44974
-103 ASN 135 GLU 137 -0.95625
-104 ASN 135 ALA 138 -0.41264
-105 ALA 136 ALA 138 -1.01532
-106 ALA 136 ASP 139 -0.60089
-107 GLU 137 ASP 139 -1.92140
-108 GLU 137 ARG 140 -0.67189
-109 ALA 138 ARG 140 -0.96126
-110 ALA 138 LYS 141 -0.53226
-111 ASP 139 LYS 141 -1.24695
-112 ASP 139 PHE 142 -0.32928
-113 ARG 140 PHE 142 -0.58920
-114 ARG 140 GLU 143 -0.34555
-115 LYS 141 GLU 143 -1.10768
-116 LYS 141 GLU 144 -0.43442
-117 PHE 142 GLU 144 -1.02198
-118 PHE 142 LEU 145 -0.50761
-119 GLU 143 LEU 145 -1.40618
-120 GLU 143 VAL 146 -0.56255
-121 GLU 144 VAL 146 -1.05040
-122 GLU 144 GLN 147 -0.48743
-123 LEU 145 GLN 147 -1.17090
-124 LEU 145 THR 148 -0.30541
-125 VAL 146 THR 148 -0.73278
-126 VAL 146 ARG 149 -0.38007
-127 GLN 147 ARG 149 -0.96460
-128 GLN 147 ASN 150 -0.47162
-129 THR 148 ASN 150 -1.20108
-130 THR 148 GLN 151 -0.63471
-131 ARG 149 GLN 151 -1.84536
-132 ARG 149 GLY 152 -0.74384
-133 ASN 150 GLY 152 -1.02135
-134 ASN 150 ASP 153 -0.37278
-135 GLN 151 ASP 153 -0.87364
-136 GLN 151 HIS 154 -0.39795
-137 GLY 152 HIS 154 -1.13359
-138 GLY 152 LEU 155 -0.55232
-139 ASP 153 LEU 155 -1.12141
-140 ASP 153 LEU 156 -0.49789
-141 HIS 154 LEU 156 -0.91383
-142 HIS 154 HIS 157 -0.46325
-143 LEU 155 HIS 157 -0.81001
-144 LEU 155 SER 158 -0.44174
-145 LEU 156 SER 158 -0.87381
-146 LEU 156 THR 159 -0.43932
-147 HIS 157 THR 159 -0.95766
-148 SER 158 ARG 160 -0.62804
-149 SER 158 LYS 161 -0.35996
-150 THR 159 LYS 161 -1.04747
-151 THR 159 GLN 162 -0.39612
-152 ARG 160 GLN 162 -0.86112
-153 LYS 161 VAL 163 -1.00368
-154 LYS 161 GLU 164 -0.32629
-155 GLN 162 GLU 164 -0.79588
-156 GLN 162 GLU 165 -0.37705
-157 VAL 163 GLU 165 -1.19535
-158 VAL 163 ALA 166 -0.51186
-159 GLU 164 ALA 166 -1.75388
-160 ALA 166 ASP 168 -0.81366
-161 ALA 166 LYS 169 -0.38973
-162 GLY 167 LYS 169 -0.65157
-163 PRO 171 ASP 173 -0.93329
-164 PRO 171 ASP 174 -0.42342
-165 ALA 172 ASP 174 -0.97689
-166 ALA 172 LYS 175 -0.37116
-167 ASP 173 LYS 175 -0.74243
-168 ASP 173 THR 176 -0.31506
-169 ASP 174 THR 176 -0.92276
-170 ASP 174 ALA 177 -0.32132
-171 LYS 175 ALA 177 -0.78833
-172 LYS 175 ILE 178 -0.37436
-173 THR 176 ILE 178 -0.72863
-174 THR 176 GLU 179 -0.36967
-175 ALA 177 GLU 179 -1.03840
-176 ALA 177 SER 180 -0.48710
-177 ILE 178 SER 180 -1.18178
-178 ILE 178 ALA 181 -0.63795
-179 GLU 179 ALA 181 -1.14941
-180 GLU 179 LEU 182 -0.43122
-181 SER 180 LEU 182 -1.00999
-182 SER 180 THR 183 -0.42852
-183 ALA 181 THR 183 -1.10473
-184 ALA 181 ALA 184 -0.53529
-185 LEU 182 ALA 184 -1.16006
-186 LEU 182 LEU 185 -0.48584
-187 THR 183 LEU 185 -1.01132
-188 THR 183 GLU 186 -0.38621
-189 ALA 184 GLU 186 -0.96964
-190 ALA 184 THR 187 -0.43016
-191 LEU 185 THR 187 -1.09318
-192 LEU 185 ALA 188 -0.42723
-193 GLU 186 ALA 188 -0.93004
-194 GLU 186 LEU 189 -0.32384
-195 THR 187 LEU 189 -1.03643
-196 ALA 188 LYS 190 -0.91439
-197 ASP 193 ALA 195 -1.00829
-198 ASP 193 ALA 196 -0.36917
-199 LYS 194 ALA 196 -0.93284
-200 LYS 194 ILE 197 -0.47264
-201 ALA 195 ILE 197 -1.15563
-202 ALA 195 GLU 198 -0.62938
-203 ALA 196 GLU 198 -1.32290
-204 ALA 196 ALA 199 -0.33002
-205 ILE 197 ALA 199 -0.64471
-206 ILE 197 LYS 200 -0.30935
-207 GLU 198 LYS 200 -0.94814
-208 GLU 198 MET 201 -0.42181
-209 ALA 199 MET 201 -0.92032
-210 ALA 199 GLN 202 -0.58754
-211 LYS 200 GLN 202 -1.57644
-212 LYS 200 GLU 203 -0.63381
-213 MET 201 GLU 203 -0.98183
-214 MET 201 LEU 204 -0.48610
-215 GLN 202 LEU 204 -1.02230
-216 GLN 202 ALA 205 -0.50996
-217 GLU 203 ALA 205 -1.16508
-218 GLU 203 GLN 206 -0.40519
-219 LEU 204 GLN 206 -0.90313
-220 LEU 204 VAL 207 -0.39644
-221 ALA 205 VAL 207 -0.65075
-222 SER 208 LYS 210 -0.88621
-223 SER 208 LEU 211 -0.38757
-224 GLN 209 LEU 211 -0.86334
-225 GLN 209 MET 212 -0.40537
-226 LYS 210 MET 212 -1.25959
-227 LYS 210 GLU 213 -0.46989
-228 LEU 211 GLU 213 -1.12087
-229 LEU 211 ILE 214 -0.55344
-230 MET 212 ILE 214 -1.09242
-231 MET 212 ALA 215 -0.47571
-232 GLU 213 ALA 215 -0.88818
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.64155
- 2 VAL 7 ASN 28 -0.63806
- 3 PRO 9 LYS 27 -0.42057
- 4 LEU 10 ALA 26 -0.42433
- 5 LEU 10 GLY 56 -0.39925
- 6 SER 11 ILE 25 -0.53020
- 7 SER 11 GLN 55 -1.07083
- 8 LEU 12 THR 23 -0.74621
- 9 LEU 12 LEU 54 -0.35045
- 10 GLY 13 VAL 53 -0.97556
- 11 ILE 14 HIS 52 -0.78066
- 12 GLU 15 VAL 20 -0.47081
- 13 THR 16 GLY 18 -0.59970
- 14 THR 16 LEU 220 -0.56825
- 15 VAL 20 ARG 60 -0.87662
- 16 ALA 26 ASN 28 -0.51220
- 17 PRO 32 ILE 91 -0.44099
- 18 THR 33 ASP 90 -0.61227
- 19 LYS 34 PHE 89 -0.50699
- 20 HIS 35 THR 88 -0.49564
- 21 SER 36 VAL 87 -0.65107
- 22 GLN 37 GLU 86 -0.52915
- 23 VAL 38 ILE 85 -0.45617
- 24 PHE 39 GLN 84 -0.89515
- 25 PHE 39 ARG 219 -0.54120
- 26 THR 41 ARG 80 -0.35771
- 27 THR 41 LEU 220 -0.43783
- 28 GLU 43 ASN 45 -0.53632
- 29 GLU 43 PRO 79 -0.68090
- 30 ASP 44 ALA 78 -0.39157
- 31 SER 47 ASP 73 -0.46291
- 32 ALA 48 LEU 72 -0.59451
- 33 VAL 49 ASN 71 -0.44119
- 34 VAL 49 THR 223 -0.71621
- 35 SER 50 PHE 70 -0.37995
- 36 ILE 51 GLN 69 -0.40975
- 37 HIS 52 GLY 68 -0.52729
- 38 VAL 53 SER 66 -0.49182
- 39 LEU 54 LYS 65 -0.61875
- 40 GLN 55 ASN 64 -0.31829
- 41 ARG 60 ALA 62 -1.00160
- 42 ALA 61 ASP 63 -0.92373
- 43 PRO 79 GLY 81 -0.54793
- 44 GLU 86 ALA 101 -0.41608
- 45 VAL 87 SER 100 -0.38311
- 46 THR 88 VAL 99 -0.45847
- 47 PHE 89 HIS 98 -0.52731
- 48 ASP 90 LEU 97 -0.66420
- 49 ILE 91 GLY 95 -0.43797
- 50 ASP 92 ASP 94 -1.07245
- 51 ILE 96 ILE 114 -0.38283
- 52 LEU 97 THR 113 -0.51113
- 53 HIS 98 ILE 112 -0.51169
- 54 VAL 99 LYS 111 -0.51678
- 55 SER 100 GLN 110 -0.47071
- 56 ALA 101 GLU 109 -0.44815
- 57 LYS 102 LYS 108 -0.72149
- 58 ASP 103 ASN 105 -0.94565
- 59 ASP 103 SER 106 -0.60544
- 60 LYS 104 SER 106 -0.74665
- 61 LYS 115 SER 117 -0.92455
- 62 LEU 120 GLU 124 -0.37330
- 63 ASN 121 ASP 123 -1.13474
- 64 ASN 121 GLU 124 -0.63134
- 65 GLU 122 GLU 124 -1.62927
- 66 GLU 122 ILE 125 -0.38750
- 67 ASP 123 ILE 125 -0.72924
- 68 ASP 123 GLN 126 -0.34932
- 69 GLU 124 GLN 126 -1.20422
- 70 GLU 124 LYS 127 -0.61093
- 71 ILE 125 LYS 127 -1.65215
- 72 ILE 125 MET 128 -0.50772
- 73 GLN 126 MET 128 -1.19129
- 74 GLN 126 VAL 129 -0.65568
- 75 LYS 127 VAL 129 -1.42101
- 76 LYS 127 ARG 130 -0.49769
- 77 MET 128 ARG 130 -0.74565
- 78 MET 128 ASP 131 -0.35092
- 79 VAL 129 ASP 131 -0.97280
- 80 ARG 130 ALA 132 -0.51856
- 81 ARG 130 GLU 133 -0.30028
- 82 ASP 131 GLU 133 -1.37581
- 83 ASP 131 ALA 134 -0.53613
- 84 ALA 132 ALA 134 -1.12766
- 85 ALA 132 ASN 135 -0.64499
- 86 GLU 133 ASN 135 -1.44974
- 87 ASN 135 GLU 137 -0.95625
- 88 ASN 135 ALA 138 -0.41264
- 89 ALA 136 ALA 138 -1.01532
- 90 ALA 136 ASP 139 -0.60089
- 91 GLU 137 ASP 139 -1.92140
- 92 GLU 137 ARG 140 -0.67189
- 93 ALA 138 ARG 140 -0.96126
- 94 ALA 138 LYS 141 -0.53226
- 95 ASP 139 LYS 141 -1.24695
- 96 ASP 139 PHE 142 -0.32928
- 97 ARG 140 PHE 142 -0.58920
- 98 ARG 140 GLU 143 -0.34555
- 99 LYS 141 GLU 143 -1.10768
-100 LYS 141 GLU 144 -0.43442
-101 PHE 142 GLU 144 -1.02198
-102 PHE 142 LEU 145 -0.50761
-103 GLU 143 LEU 145 -1.40618
-104 GLU 143 VAL 146 -0.56255
-105 GLU 144 VAL 146 -1.05040
-106 GLU 144 GLN 147 -0.48743
-107 LEU 145 GLN 147 -1.17090
-108 LEU 145 THR 148 -0.30541
-109 VAL 146 THR 148 -0.73278
-110 VAL 146 ARG 149 -0.38007
-111 GLN 147 ARG 149 -0.96460
-112 GLN 147 ASN 150 -0.47162
-113 THR 148 ASN 150 -1.20108
-114 THR 148 GLN 151 -0.63471
-115 ARG 149 GLN 151 -1.84536
-116 ARG 149 GLY 152 -0.74384
-117 ASN 150 GLY 152 -1.02135
-118 ASN 150 ASP 153 -0.37278
-119 GLN 151 ASP 153 -0.87364
-120 GLN 151 HIS 154 -0.39795
-121 GLY 152 HIS 154 -1.13359
-122 GLY 152 LEU 155 -0.55232
-123 ASP 153 LEU 155 -1.12141
-124 ASP 153 LEU 156 -0.49789
-125 HIS 154 LEU 156 -0.91383
-126 HIS 154 HIS 157 -0.46325
-127 LEU 155 HIS 157 -0.81001
-128 LEU 155 SER 158 -0.44174
-129 LEU 156 SER 158 -0.87381
-130 LEU 156 THR 159 -0.43932
-131 HIS 157 THR 159 -0.95766
-132 SER 158 ARG 160 -0.62804
-133 SER 158 LYS 161 -0.35996
-134 THR 159 LYS 161 -1.04747
-135 THR 159 GLN 162 -0.39612
-136 ARG 160 GLN 162 -0.86112
-137 LYS 161 VAL 163 -1.00368
-138 LYS 161 GLU 164 -0.32629
-139 GLN 162 GLU 164 -0.79588
-140 GLN 162 GLU 165 -0.37705
-141 VAL 163 GLU 165 -1.19535
-142 VAL 163 ALA 166 -0.51186
-143 GLU 164 ALA 166 -1.75388
-144 ALA 166 ASP 168 -0.81366
-145 ALA 166 LYS 169 -0.38973
-146 GLY 167 LYS 169 -0.65157
-147 PRO 171 ASP 173 -0.93329
-148 PRO 171 ASP 174 -0.42342
-149 ALA 172 ASP 174 -0.97689
-150 ALA 172 LYS 175 -0.37116
-151 ASP 173 LYS 175 -0.74243
-152 ASP 173 THR 176 -0.31506
-153 ASP 174 THR 176 -0.92276
-154 ASP 174 ALA 177 -0.32132
-155 LYS 175 ALA 177 -0.78833
-156 LYS 175 ILE 178 -0.37436
-157 THR 176 ILE 178 -0.72863
-158 THR 176 GLU 179 -0.36967
-159 ALA 177 GLU 179 -1.03840
-160 ALA 177 SER 180 -0.48710
-161 ILE 178 SER 180 -1.18178
-162 ILE 178 ALA 181 -0.63795
-163 GLU 179 ALA 181 -1.14941
-164 GLU 179 LEU 182 -0.43122
-165 SER 180 LEU 182 -1.00999
-166 SER 180 THR 183 -0.42852
-167 ALA 181 THR 183 -1.10473
-168 ALA 181 ALA 184 -0.53529
-169 LEU 182 ALA 184 -1.16006
-170 LEU 182 LEU 185 -0.48584
-171 THR 183 LEU 185 -1.01132
-172 THR 183 GLU 186 -0.38621
-173 ALA 184 GLU 186 -0.96964
-174 ALA 184 THR 187 -0.43016
-175 LEU 185 THR 187 -1.09318
-176 LEU 185 ALA 188 -0.42723
-177 GLU 186 ALA 188 -0.93004
-178 GLU 186 LEU 189 -0.32384
-179 THR 187 LEU 189 -1.03643
-180 ALA 188 LYS 190 -0.91439
-181 ASP 193 ALA 195 -1.00829
-182 ASP 193 ALA 196 -0.36917
-183 LYS 194 ALA 196 -0.93284
-184 LYS 194 ILE 197 -0.47264
-185 ALA 195 ILE 197 -1.15563
-186 ALA 195 GLU 198 -0.62938
-187 ALA 196 GLU 198 -1.32290
-188 ALA 196 ALA 199 -0.33002
-189 ILE 197 ALA 199 -0.64471
-190 ILE 197 LYS 200 -0.30935
-191 GLU 198 LYS 200 -0.94814
-192 GLU 198 MET 201 -0.42181
-193 ALA 199 MET 201 -0.92032
-194 ALA 199 GLN 202 -0.58754
-195 LYS 200 GLN 202 -1.57644
-196 LYS 200 GLU 203 -0.63381
-197 MET 201 GLU 203 -0.98183
-198 MET 201 LEU 204 -0.48610
-199 GLN 202 LEU 204 -1.02230
-200 GLN 202 ALA 205 -0.50996
-201 GLU 203 ALA 205 -1.16508
-202 GLU 203 GLN 206 -0.40519
-203 LEU 204 GLN 206 -0.90313
-204 LEU 204 VAL 207 -0.39644
-205 ALA 205 VAL 207 -0.65075
-206 SER 208 LYS 210 -0.88621
-207 SER 208 LEU 211 -0.38757
-208 GLN 209 LEU 211 -0.86334
-209 GLN 209 MET 212 -0.40537
-210 LYS 210 MET 212 -1.25959
-211 LYS 210 GLU 213 -0.46989
-212 LEU 211 GLU 213 -1.12087
-213 LEU 211 ILE 214 -0.55344
-214 MET 212 ILE 214 -1.09242
-215 MET 212 ALA 215 -0.47571
-216 GLU 213 ALA 215 -0.88818
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 171 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 14 56 51
-antiparallel beta 3 31 39 91 83
-antiparallel beta 4 46 52 73 67
-antiparallel beta 5 52 55 66 63
-antiparallel beta 6 85 90 101 96
-antiparallel beta 7 95 102 114 107
- UNRES seq:
- beta 9 12 28 25
- beta 10 15 57 52
- beta 32 40 92 84
- beta 47 53 74 68
- beta 53 56 67 64
- beta 86 91 102 97
- beta 96 103 115 108
- helix 122 133
- helix 136 161
- helix 172 191
- helix 194 209
- helix 210 216
- roznica 0.203570187871541 1
- roznica 0.211723116129231 1
- roznica 0.219848531723631 1
- roznica 0.227944684510284 1
- roznica 0.236009079363000 1
- roznica 0.244038560057383 1
- roznica 0.252029575751856 1
- roznica 0.259979287905311 1
- roznica 0.267886265803892 1
- roznica 0.275749991348139 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 LEU 5 THR 30
- 3 ASP 6 THR 29
- 4 ASP 6 THR 30
- 5 VAL 7 PRO 9
- 6 VAL 7 LYS 27
- 7 VAL 7 ASN 28
- 8 VAL 7 THR 29
- 9 VAL 7 THR 30
- 10 THR 8 LEU 10
- 11 THR 8 LYS 27
- 12 THR 8 ASN 28
- 13 PRO 9 LYS 27
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 ILE 25
- 29 LEU 12 VAL 53
- 30 LEU 12 LEU 54
- 31 LEU 12 GLN 55
- 32 GLY 13 MET 21
- 33 GLY 13 THR 22
- 34 GLY 13 THR 23
- 35 GLY 13 HIS 52
- 36 GLY 13 VAL 53
- 37 GLY 13 LEU 54
- 38 ILE 14 MET 21
- 39 ILE 14 ILE 51
- 40 ILE 14 HIS 52
- 41 ILE 14 VAL 53
- 42 GLU 15 MET 17
- 43 GLU 15 GLY 19
- 44 GLU 15 VAL 20
- 45 GLU 15 MET 21
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 GLY 19 ALA 61
- 54 VAL 20 LYS 59
- 55 VAL 20 ARG 60
- 56 VAL 20 ALA 61
- 57 THR 23 ILE 25
- 58 ALA 26 ASN 28
- 59 THR 30 PRO 32
- 60 ILE 31 THR 33
- 61 ILE 31 ILE 91
- 62 ILE 31 ASP 92
- 63 PRO 32 ASP 90
- 64 PRO 32 ILE 91
- 65 PRO 32 ASP 92
- 66 THR 33 PHE 89
- 67 THR 33 ASP 90
- 68 LYS 34 THR 88
- 69 LYS 34 PHE 89
- 70 HIS 35 VAL 87
- 71 HIS 35 THR 88
- 72 SER 36 GLU 86
- 73 SER 36 VAL 87
- 74 GLN 37 ILE 85
- 75 GLN 37 GLU 86
- 76 VAL 38 GLN 84
- 77 VAL 38 ILE 85
- 78 VAL 38 GLU 86
- 79 PHE 39 PRO 83
- 80 PHE 39 GLN 84
- 81 PHE 39 ASN 218
- 82 PHE 39 ARG 219
- 83 PHE 39 LEU 220
- 84 SER 40 ALA 42
- 85 SER 40 ARG 80
- 86 SER 40 GLY 81
- 87 SER 40 MET 82
- 88 SER 40 PRO 83
- 89 SER 40 ARG 219
- 90 SER 40 LEU 220
- 91 THR 41 GLU 43
- 92 THR 41 ARG 80
- 93 THR 41 LEU 220
- 94 THR 41 LEU 221
- 95 ALA 42 ARG 80
- 96 GLU 43 ASN 45
- 97 GLU 43 PRO 79
- 98 GLU 43 ARG 80
- 99 ASP 44 GLN 46
-100 ASP 44 PRO 77
-101 ASP 44 ALA 78
-102 ASP 44 PRO 79
-103 ASN 45 SER 47
-104 ASN 45 PRO 77
-105 GLN 46 ALA 48
-106 SER 47 LEU 72
-107 SER 47 ASP 73
-108 SER 47 GLY 74
-109 SER 47 ILE 75
-110 ALA 48 ASN 71
-111 ALA 48 LEU 72
-112 ALA 48 ASP 73
-113 ALA 48 LEU 222
-114 ALA 48 THR 223
-115 VAL 49 PHE 70
-116 VAL 49 ASN 71
-117 VAL 49 LEU 222
-118 VAL 49 THR 223
-119 SER 50 GLN 69
-120 SER 50 PHE 70
-121 SER 50 ASN 71
-122 ILE 51 GLY 68
-123 ILE 51 GLN 69
-124 HIS 52 SER 66
-125 HIS 52 LEU 67
-126 HIS 52 GLY 68
-127 HIS 52 GLN 69
-128 VAL 53 LYS 65
-129 VAL 53 SER 66
-130 VAL 53 LEU 67
-131 LEU 54 ASN 64
-132 LEU 54 LYS 65
-133 LEU 54 SER 66
-134 GLN 55 ASN 64
-135 GLU 57 LYS 59
-136 ARG 58 ARG 60
-137 LYS 59 ALA 61
-138 ARG 60 ALA 62
-139 ARG 60 ASP 63
-140 ALA 61 ASP 63
-141 ALA 62 ASN 64
-142 LYS 65 LEU 67
-143 SER 66 GLY 68
-144 LEU 72 GLY 74
-145 ASP 73 ILE 75
-146 ILE 75 PRO 77
-147 ALA 78 ARG 80
-148 PRO 79 GLY 81
-149 ARG 80 MET 82
-150 GLY 81 PRO 83
-151 GLN 84 GLU 86
-152 ILE 85 VAL 87
-153 ILE 85 ALA 101
-154 GLU 86 SER 100
-155 GLU 86 ALA 101
-156 VAL 87 VAL 99
-157 VAL 87 SER 100
-158 THR 88 HIS 98
-159 THR 88 VAL 99
-160 PHE 89 LEU 97
-161 PHE 89 HIS 98
-162 ASP 90 ILE 96
-163 ASP 90 LEU 97
-164 ILE 91 ALA 93
-165 ILE 91 ASP 94
-166 ILE 91 GLY 95
-167 ILE 91 ILE 96
-168 ILE 91 LEU 97
-169 ASP 92 ASP 94
-170 ASP 92 GLY 95
-171 ALA 93 GLY 95
-172 ASP 94 ILE 96
-173 GLY 95 LYS 115
-174 ILE 96 THR 113
-175 ILE 96 ILE 114
-176 ILE 96 LYS 115
-177 LEU 97 ILE 112
-178 LEU 97 THR 113
-179 HIS 98 LYS 111
-180 HIS 98 ILE 112
-181 HIS 98 THR 113
-182 VAL 99 GLN 110
-183 VAL 99 LYS 111
-184 SER 100 GLU 109
-185 SER 100 GLN 110
-186 ALA 101 LYS 108
-187 ALA 101 GLU 109
-188 LYS 102 LYS 104
-189 LYS 102 SER 106
-190 LYS 102 GLY 107
-191 LYS 102 LYS 108
-192 ASP 103 ASN 105
-193 ASP 103 SER 106
-194 ASP 103 GLY 107
-195 LYS 104 SER 106
-196 ASN 105 GLY 107
-197 SER 106 LYS 108
-198 ILE 114 ALA 116
-199 ILE 114 SER 117
-200 LYS 115 SER 117
-201 ALA 116 SER 118
-202 LEU 120 GLU 122
-203 LEU 120 ASP 123
-204 LEU 120 GLU 124
-205 ASN 121 ASP 123
-206 ASN 121 GLU 124
-207 GLU 122 GLU 124
-208 GLU 122 ILE 125
-209 ASP 123 ILE 125
-210 ASP 123 GLN 126
-211 GLU 124 GLN 126
-212 GLU 124 LYS 127
-213 ILE 125 LYS 127
-214 ILE 125 MET 128
-215 ILE 125 VAL 129
-216 GLN 126 MET 128
-217 GLN 126 VAL 129
-218 GLN 126 ARG 130
-219 LYS 127 VAL 129
-220 LYS 127 ARG 130
-221 MET 128 ARG 130
-222 MET 128 ASP 131
-223 VAL 129 ASP 131
-224 VAL 129 ALA 132
-225 ARG 130 ALA 132
-226 ARG 130 GLU 133
-227 ASP 131 GLU 133
-228 ASP 131 ALA 134
-229 ASP 131 ASN 135
-230 ALA 132 ALA 134
-231 ALA 132 ASN 135
-232 GLU 133 ASN 135
-233 ALA 134 ALA 136
-234 ASN 135 GLU 137
-235 ASN 135 ALA 138
-236 ALA 136 ALA 138
-237 ALA 136 ASP 139
-238 ALA 136 ARG 140
-239 GLU 137 ASP 139
-240 GLU 137 ARG 140
-241 GLU 137 LYS 141
-242 ALA 138 ARG 140
-243 ALA 138 LYS 141
-244 ASP 139 LYS 141
-245 ASP 139 PHE 142
-246 ARG 140 PHE 142
-247 ARG 140 GLU 143
-248 LYS 141 GLU 143
-249 LYS 141 GLU 144
-250 PHE 142 GLU 144
-251 PHE 142 LEU 145
-252 GLU 143 LEU 145
-253 GLU 143 VAL 146
-254 GLU 143 GLN 147
-255 GLU 144 VAL 146
-256 GLU 144 GLN 147
-257 LEU 145 GLN 147
-258 LEU 145 THR 148
-259 VAL 146 THR 148
-260 VAL 146 ARG 149
-261 VAL 146 ASN 150
-262 GLN 147 ARG 149
-263 GLN 147 ASN 150
-264 THR 148 ASN 150
-265 THR 148 GLN 151
-266 THR 148 GLY 152
-267 ARG 149 GLN 151
-268 ARG 149 GLY 152
-269 ARG 149 ASP 153
-270 ASN 150 GLY 152
-271 ASN 150 ASP 153
-272 GLN 151 ASP 153
-273 GLN 151 HIS 154
-274 GLY 152 HIS 154
-275 GLY 152 LEU 155
-276 GLY 152 LEU 156
-277 ASP 153 LEU 155
-278 ASP 153 LEU 156
-279 ASP 153 HIS 157
-280 HIS 154 LEU 156
-281 HIS 154 HIS 157
-282 HIS 154 SER 158
-283 LEU 155 HIS 157
-284 LEU 155 SER 158
-285 LEU 155 THR 159
-286 LEU 156 SER 158
-287 LEU 156 THR 159
-288 HIS 157 THR 159
-289 HIS 157 ARG 160
-290 SER 158 ARG 160
-291 SER 158 LYS 161
-292 SER 158 GLN 162
-293 THR 159 LYS 161
-294 THR 159 GLN 162
-295 ARG 160 GLN 162
-296 ARG 160 VAL 163
-297 LYS 161 VAL 163
-298 LYS 161 GLU 164
-299 GLN 162 GLU 164
-300 GLN 162 GLU 165
-301 VAL 163 GLU 165
-302 VAL 163 ALA 166
-303 GLU 164 ALA 166
-304 GLU 165 GLY 167
-305 ALA 166 ASP 168
-306 ALA 166 LYS 169
-307 GLY 167 LYS 169
-308 ASP 168 LEU 170
-309 LEU 170 ALA 172
-310 LEU 170 ASP 174
-311 PRO 171 ASP 173
-312 PRO 171 ASP 174
-313 ALA 172 ASP 174
-314 ALA 172 LYS 175
-315 ASP 173 LYS 175
-316 ASP 173 THR 176
-317 ASP 174 THR 176
-318 ASP 174 ALA 177
-319 LYS 175 ALA 177
-320 LYS 175 ILE 178
-321 LYS 175 GLU 179
-322 THR 176 ILE 178
-323 THR 176 GLU 179
-324 ALA 177 GLU 179
-325 ALA 177 SER 180
-326 ALA 177 ALA 181
-327 ILE 178 SER 180
-328 ILE 178 ALA 181
-329 ILE 178 LEU 182
-330 GLU 179 ALA 181
-331 GLU 179 LEU 182
-332 SER 180 LEU 182
-333 SER 180 THR 183
-334 ALA 181 THR 183
-335 ALA 181 ALA 184
-336 ALA 181 LEU 185
-337 LEU 182 ALA 184
-338 LEU 182 LEU 185
-339 THR 183 LEU 185
-340 THR 183 GLU 186
-341 ALA 184 GLU 186
-342 ALA 184 THR 187
-343 LEU 185 THR 187
-344 LEU 185 ALA 188
-345 GLU 186 ALA 188
-346 GLU 186 LEU 189
-347 THR 187 LEU 189
-348 THR 187 LYS 190
-349 ALA 188 LYS 190
-350 LEU 189 GLY 191
-351 GLY 191 ASP 193
-352 GLU 192 LYS 194
-353 ASP 193 ALA 195
-354 ASP 193 ALA 196
-355 LYS 194 ALA 196
-356 LYS 194 ILE 197
-357 LYS 194 GLU 198
-358 ALA 195 ILE 197
-359 ALA 195 GLU 198
-360 ALA 196 GLU 198
-361 ALA 196 ALA 199
-362 ILE 197 ALA 199
-363 ILE 197 LYS 200
-364 GLU 198 LYS 200
-365 GLU 198 MET 201
-366 ALA 199 MET 201
-367 ALA 199 GLN 202
-368 LYS 200 GLN 202
-369 LYS 200 GLU 203
-370 LYS 200 LEU 204
-371 MET 201 GLU 203
-372 MET 201 LEU 204
-373 MET 201 ALA 205
-374 GLN 202 LEU 204
-375 GLN 202 ALA 205
-376 GLU 203 ALA 205
-377 GLU 203 GLN 206
-378 LEU 204 GLN 206
-379 LEU 204 VAL 207
-380 ALA 205 VAL 207
-381 ALA 205 SER 208
-382 GLN 206 SER 208
-383 VAL 207 GLN 209
-384 SER 208 LYS 210
-385 SER 208 LEU 211
-386 GLN 209 LEU 211
-387 GLN 209 MET 212
-388 LYS 210 MET 212
-389 LYS 210 GLU 213
-390 LYS 210 ILE 214
-391 LEU 211 GLU 213
-392 LEU 211 ILE 214
-393 LEU 211 ALA 215
-394 MET 212 ILE 214
-395 MET 212 ALA 215
-396 GLU 213 ALA 215
- Hairpins:
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-
-GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104
-LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -209.822561016396
- VDW energy between peptide-group centers: -371.663973125221
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.68466
- 2 VAL 7 ASN 28 -0.64374
- 3 VAL 7 THR 29 -0.54857
- 4 THR 8 LYS 27 -0.35641
- 5 PRO 9 LYS 27 -0.41250
- 6 LEU 10 ALA 26 -0.42776
- 7 LEU 10 GLN 55 -0.54179
- 8 LEU 10 GLY 56 -0.43318
- 9 SER 11 ILE 25 -0.53303
- 10 SER 11 GLN 55 -1.27506
- 11 LEU 12 THR 23 -0.72279
- 12 LEU 12 LEU 24 -0.62997
- 13 LEU 12 LEU 54 -0.32984
- 14 GLY 13 VAL 53 -0.94902
- 15 ILE 14 ILE 51 -0.44423
- 16 ILE 14 HIS 52 -0.87260
- 17 GLU 15 GLY 19 -0.31697
- 18 GLU 15 VAL 20 -0.52144
- 19 THR 16 GLY 18 -0.68723
- 20 THR 16 LEU 220 -0.54631
- 21 GLY 19 ARG 60 -0.49760
- 22 VAL 20 LYS 59 -0.53696
- 23 VAL 20 ARG 60 -0.83947
- 24 ALA 26 ASN 28 -0.52330
- 25 PRO 32 ILE 91 -0.43183
- 26 THR 33 ASP 90 -0.62306
- 27 LYS 34 PHE 89 -0.49483
- 28 HIS 35 THR 88 -0.49250
- 29 SER 36 VAL 87 -0.71008
- 30 GLN 37 ILE 85 -0.37429
- 31 GLN 37 GLU 86 -0.42477
- 32 VAL 38 GLN 84 -0.50565
- 33 PHE 39 GLN 84 -0.66724
- 34 PHE 39 ARG 219 -0.58421
- 35 THR 41 ARG 80 -0.34949
- 36 THR 41 LEU 220 -0.37439
- 37 ALA 42 ARG 80 -0.33494
- 38 GLU 43 ASN 45 -0.50380
- 39 GLU 43 PRO 79 -0.90910
- 40 ASP 44 ALA 78 -0.37362
- 41 SER 47 ASP 73 -0.45768
- 42 SER 47 GLY 74 -0.45586
- 43 ALA 48 ASN 71 -0.46191
- 44 ALA 48 LEU 72 -0.57403
- 45 VAL 49 ASN 71 -0.41768
- 46 VAL 49 LEU 222 -0.40264
- 47 VAL 49 THR 223 -0.86761
- 48 SER 50 PHE 70 -0.38504
- 49 ILE 51 GLN 69 -0.41652
- 50 HIS 52 GLY 68 -0.55551
- 51 VAL 53 SER 66 -0.52970
- 52 LEU 54 ASN 64 -0.40783
- 53 LEU 54 LYS 65 -0.63863
- 54 ARG 60 ALA 62 -1.05469
- 55 ALA 61 ASP 63 -0.94533
- 56 PRO 79 GLY 81 -0.55364
- 57 GLU 86 ALA 101 -0.41706
- 58 VAL 87 SER 100 -0.33819
- 59 THR 88 VAL 99 -0.42502
- 60 PHE 89 HIS 98 -0.53170
- 61 ASP 90 LEU 97 -0.66584
- 62 ILE 91 GLY 95 -0.44656
- 63 ILE 91 ILE 96 -0.42881
- 64 ASP 92 ASP 94 -1.10692
- 65 ILE 96 ILE 114 -0.37526
- 66 LEU 97 THR 113 -0.51242
- 67 HIS 98 ILE 112 -0.52163
- 68 VAL 99 LYS 111 -0.51315
- 69 SER 100 GLN 110 -0.48022
- 70 ALA 101 GLU 109 -0.43639
- 71 LYS 102 GLY 107 -0.65857
- 72 LYS 102 LYS 108 -0.79395
- 73 ASP 103 ASN 105 -1.07191
- 74 ASP 103 SER 106 -0.58552
- 75 LYS 104 SER 106 -0.59408
- 76 LYS 115 SER 117 -0.96869
- 77 LEU 120 GLU 124 -0.40316
- 78 ASN 121 ASP 123 -1.22401
- 79 ASN 121 GLU 124 -0.75695
- 80 GLU 122 GLU 124 -2.00940
- 81 GLU 122 ILE 125 -0.38038
- 82 ASP 123 ILE 125 -0.60220
- 83 GLU 124 GLN 126 -1.09150
- 84 GLU 124 LYS 127 -0.60911
- 85 ILE 125 LYS 127 -1.79413
- 86 ILE 125 MET 128 -0.51990
- 87 GLN 126 MET 128 -1.31634
- 88 GLN 126 VAL 129 -0.76618
- 89 LYS 127 VAL 129 -1.33706
- 90 LYS 127 ARG 130 -0.49900
- 91 MET 128 ARG 130 -0.71747
- 92 MET 128 ASP 131 -0.35273
- 93 VAL 129 ASP 131 -0.98344
- 94 ASP 131 GLU 133 -1.28151
- 95 ASP 131 ALA 134 -0.50993
- 96 ALA 132 ALA 134 -1.10847
- 97 ALA 132 ASN 135 -0.72750
- 98 GLU 133 ASN 135 -1.88775
- 99 ASN 135 GLU 137 -0.91386
-100 ASN 135 ALA 138 -0.39981
-101 ALA 136 ALA 138 -1.01169
-102 ALA 136 ASP 139 -0.64969
-103 GLU 137 ASP 139 -2.38704
-104 GLU 137 ARG 140 -0.79239
-105 ALA 138 ARG 140 -0.93038
-106 ALA 138 LYS 141 -0.55054
-107 ASP 139 LYS 141 -1.24610
-108 ARG 140 GLU 143 -0.31369
-109 LYS 141 GLU 143 -1.14073
-110 LYS 141 GLU 144 -0.43620
-111 PHE 142 GLU 144 -0.97370
-112 PHE 142 LEU 145 -0.53988
-113 GLU 143 LEU 145 -1.65210
-114 GLU 143 VAL 146 -0.60714
-115 GLU 144 VAL 146 -0.94836
-116 GLU 144 GLN 147 -0.47639
-117 LEU 145 GLN 147 -1.21718
-118 VAL 146 THR 148 -0.58929
-119 VAL 146 ARG 149 -0.33342
-120 GLN 147 ARG 149 -0.93843
-121 GLN 147 ASN 150 -0.47925
-122 THR 148 ASN 150 -1.20123
-123 THR 148 GLN 151 -0.69113
-124 ARG 149 GLN 151 -2.49038
-125 ARG 149 GLY 152 -0.89350
-126 ASN 150 GLY 152 -0.96701
-127 ASN 150 ASP 153 -0.34532
-128 GLN 151 ASP 153 -0.83322
-129 GLN 151 HIS 154 -0.37820
-130 GLY 152 HIS 154 -1.15529
-131 GLY 152 LEU 155 -0.56150
-132 ASP 153 LEU 155 -1.12620
-133 ASP 153 LEU 156 -0.49498
-134 HIS 154 LEU 156 -0.87622
-135 HIS 154 HIS 157 -0.45271
-136 LEU 155 HIS 157 -0.79298
-137 LEU 155 SER 158 -0.44999
-138 LEU 156 SER 158 -0.89852
-139 LEU 156 THR 159 -0.48605
-140 HIS 157 THR 159 -0.96301
-141 SER 158 ARG 160 -0.51695
-142 SER 158 LYS 161 -0.32650
-143 THR 159 LYS 161 -0.99632
-144 THR 159 GLN 162 -0.37111
-145 ARG 160 GLN 162 -0.72075
-146 LYS 161 VAL 163 -1.05748
-147 GLN 162 GLU 164 -0.62265
-148 GLN 162 GLU 165 -0.31500
-149 VAL 163 GLU 165 -1.16953
-150 VAL 163 ALA 166 -0.53453
-151 GLU 164 ALA 166 -2.26621
-152 ALA 166 ASP 168 -0.83794
-153 ALA 166 LYS 169 -0.40692
-154 GLY 167 LYS 169 -0.66038
-155 PRO 171 ASP 173 -0.97126
-156 PRO 171 ASP 174 -0.44192
-157 ALA 172 ASP 174 -0.98035
-158 ALA 172 LYS 175 -0.36739
-159 ASP 173 LYS 175 -0.71735
-160 ASP 173 THR 176 -0.30192
-161 ASP 174 THR 176 -0.92329
-162 LYS 175 ALA 177 -0.72626
-163 LYS 175 ILE 178 -0.36591
-164 THR 176 ILE 178 -0.76251
-165 THR 176 GLU 179 -0.38995
-166 ALA 177 GLU 179 -1.08651
-167 ALA 177 SER 180 -0.52122
-168 ILE 178 SER 180 -1.20928
-169 ILE 178 ALA 181 -0.64303
-170 GLU 179 ALA 181 -1.09544
-171 GLU 179 LEU 182 -0.41949
-172 SER 180 LEU 182 -1.01013
-173 SER 180 THR 183 -0.42411
-174 ALA 181 THR 183 -1.11028
-175 ALA 181 ALA 184 -0.52927
-176 LEU 182 ALA 184 -1.13534
-177 LEU 182 LEU 185 -0.48803
-178 THR 183 LEU 185 -1.02873
-179 THR 183 GLU 186 -0.39202
-180 ALA 184 GLU 186 -0.97584
-181 ALA 184 THR 187 -0.43661
-182 LEU 185 THR 187 -1.08066
-183 LEU 185 ALA 188 -0.42056
-184 GLU 186 ALA 188 -0.89846
-185 GLU 186 LEU 189 -0.32899
-186 THR 187 LEU 189 -1.07882
-187 ALA 188 LYS 190 -0.92351
-188 ASP 193 ALA 195 -1.03133
-189 ASP 193 ALA 196 -0.36420
-190 LYS 194 ALA 196 -0.87890
-191 LYS 194 ILE 197 -0.47816
-192 ALA 195 ILE 197 -1.21222
-193 ALA 195 GLU 198 -0.67971
-194 ALA 196 GLU 198 -1.34880
-195 ALA 196 ALA 199 -0.31574
-196 ILE 197 ALA 199 -0.59979
-197 GLU 198 LYS 200 -0.84658
-198 GLU 198 MET 201 -0.40474
-199 ALA 199 MET 201 -0.96543
-200 ALA 199 GLN 202 -0.62759
-201 LYS 200 GLN 202 -1.77434
-202 LYS 200 GLU 203 -0.68298
-203 MET 201 GLU 203 -0.95213
-204 MET 201 LEU 204 -0.46323
-205 GLN 202 LEU 204 -0.98886
-206 GLN 202 ALA 205 -0.51033
-207 GLU 203 ALA 205 -1.15482
-208 GLU 203 GLN 206 -0.41266
-209 LEU 204 GLN 206 -0.93863
-210 LEU 204 VAL 207 -0.40619
-211 ALA 205 VAL 207 -0.63849
-212 SER 208 LYS 210 -0.86939
-213 SER 208 LEU 211 -0.36695
-214 GLN 209 LEU 211 -0.81460
-215 GLN 209 MET 212 -0.39386
-216 LYS 210 MET 212 -1.29460
-217 LYS 210 GLU 213 -0.48831
-218 LEU 211 GLU 213 -1.15938
-219 LEU 211 ILE 214 -0.57779
-220 MET 212 ILE 214 -1.10735
-221 MET 212 ALA 215 -0.47101
-222 GLU 213 ALA 215 -0.85225
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.68466
- 2 VAL 7 ASN 28 -0.64374
- 3 PRO 9 LYS 27 -0.41250
- 4 LEU 10 ALA 26 -0.42776
- 5 LEU 10 GLY 56 -0.43318
- 6 SER 11 ILE 25 -0.53303
- 7 SER 11 GLN 55 -1.27506
- 8 LEU 12 THR 23 -0.72279
- 9 LEU 12 LEU 54 -0.32984
- 10 GLY 13 VAL 53 -0.94902
- 11 ILE 14 HIS 52 -0.87260
- 12 GLU 15 VAL 20 -0.52144
- 13 THR 16 GLY 18 -0.68723
- 14 THR 16 LEU 220 -0.54631
- 15 VAL 20 ARG 60 -0.83947
- 16 ALA 26 ASN 28 -0.52330
- 17 PRO 32 ILE 91 -0.43183
- 18 THR 33 ASP 90 -0.62306
- 19 LYS 34 PHE 89 -0.49483
- 20 HIS 35 THR 88 -0.49250
- 21 SER 36 VAL 87 -0.71008
- 22 GLN 37 GLU 86 -0.42477
- 23 PHE 39 GLN 84 -0.66724
- 24 PHE 39 ARG 219 -0.58421
- 25 THR 41 ARG 80 -0.34949
- 26 THR 41 LEU 220 -0.37439
- 27 GLU 43 ASN 45 -0.50380
- 28 GLU 43 PRO 79 -0.90910
- 29 ASP 44 ALA 78 -0.37362
- 30 SER 47 ASP 73 -0.45768
- 31 ALA 48 LEU 72 -0.57403
- 32 VAL 49 ASN 71 -0.41768
- 33 VAL 49 THR 223 -0.86761
- 34 SER 50 PHE 70 -0.38504
- 35 ILE 51 GLN 69 -0.41652
- 36 HIS 52 GLY 68 -0.55551
- 37 VAL 53 SER 66 -0.52970
- 38 LEU 54 LYS 65 -0.63863
- 39 ARG 60 ALA 62 -1.05469
- 40 ALA 61 ASP 63 -0.94533
- 41 PRO 79 GLY 81 -0.55364
- 42 GLU 86 ALA 101 -0.41706
- 43 VAL 87 SER 100 -0.33819
- 44 THR 88 VAL 99 -0.42502
- 45 PHE 89 HIS 98 -0.53170
- 46 ASP 90 LEU 97 -0.66584
- 47 ILE 91 GLY 95 -0.44656
- 48 ASP 92 ASP 94 -1.10692
- 49 ILE 96 ILE 114 -0.37526
- 50 LEU 97 THR 113 -0.51242
- 51 HIS 98 ILE 112 -0.52163
- 52 VAL 99 LYS 111 -0.51315
- 53 SER 100 GLN 110 -0.48022
- 54 ALA 101 GLU 109 -0.43639
- 55 LYS 102 LYS 108 -0.79395
- 56 ASP 103 ASN 105 -1.07191
- 57 ASP 103 SER 106 -0.58552
- 58 LYS 104 SER 106 -0.59408
- 59 LYS 115 SER 117 -0.96869
- 60 LEU 120 GLU 124 -0.40316
- 61 ASN 121 ASP 123 -1.22401
- 62 ASN 121 GLU 124 -0.75695
- 63 GLU 122 GLU 124 -2.00940
- 64 GLU 122 ILE 125 -0.38038
- 65 ASP 123 ILE 125 -0.60220
- 66 GLU 124 GLN 126 -1.09150
- 67 GLU 124 LYS 127 -0.60911
- 68 ILE 125 LYS 127 -1.79413
- 69 ILE 125 MET 128 -0.51990
- 70 GLN 126 MET 128 -1.31634
- 71 GLN 126 VAL 129 -0.76618
- 72 LYS 127 VAL 129 -1.33706
- 73 LYS 127 ARG 130 -0.49900
- 74 MET 128 ARG 130 -0.71747
- 75 MET 128 ASP 131 -0.35273
- 76 VAL 129 ASP 131 -0.98344
- 77 ASP 131 GLU 133 -1.28151
- 78 ASP 131 ALA 134 -0.50993
- 79 ALA 132 ALA 134 -1.10847
- 80 ALA 132 ASN 135 -0.72750
- 81 GLU 133 ASN 135 -1.88775
- 82 ASN 135 GLU 137 -0.91386
- 83 ASN 135 ALA 138 -0.39981
- 84 ALA 136 ALA 138 -1.01169
- 85 ALA 136 ASP 139 -0.64969
- 86 GLU 137 ASP 139 -2.38704
- 87 GLU 137 ARG 140 -0.79239
- 88 ALA 138 ARG 140 -0.93038
- 89 ALA 138 LYS 141 -0.55054
- 90 ASP 139 LYS 141 -1.24610
- 91 ARG 140 GLU 143 -0.31369
- 92 LYS 141 GLU 143 -1.14073
- 93 LYS 141 GLU 144 -0.43620
- 94 PHE 142 GLU 144 -0.97370
- 95 PHE 142 LEU 145 -0.53988
- 96 GLU 143 LEU 145 -1.65210
- 97 GLU 143 VAL 146 -0.60714
- 98 GLU 144 VAL 146 -0.94836
- 99 GLU 144 GLN 147 -0.47639
-100 LEU 145 GLN 147 -1.21718
-101 VAL 146 THR 148 -0.58929
-102 VAL 146 ARG 149 -0.33342
-103 GLN 147 ARG 149 -0.93843
-104 GLN 147 ASN 150 -0.47925
-105 THR 148 ASN 150 -1.20123
-106 THR 148 GLN 151 -0.69113
-107 ARG 149 GLN 151 -2.49038
-108 ARG 149 GLY 152 -0.89350
-109 ASN 150 GLY 152 -0.96701
-110 ASN 150 ASP 153 -0.34532
-111 GLN 151 ASP 153 -0.83322
-112 GLN 151 HIS 154 -0.37820
-113 GLY 152 HIS 154 -1.15529
-114 GLY 152 LEU 155 -0.56150
-115 ASP 153 LEU 155 -1.12620
-116 ASP 153 LEU 156 -0.49498
-117 HIS 154 LEU 156 -0.87622
-118 HIS 154 HIS 157 -0.45271
-119 LEU 155 HIS 157 -0.79298
-120 LEU 155 SER 158 -0.44999
-121 LEU 156 SER 158 -0.89852
-122 LEU 156 THR 159 -0.48605
-123 HIS 157 THR 159 -0.96301
-124 SER 158 ARG 160 -0.51695
-125 SER 158 LYS 161 -0.32650
-126 THR 159 LYS 161 -0.99632
-127 THR 159 GLN 162 -0.37111
-128 ARG 160 GLN 162 -0.72075
-129 LYS 161 VAL 163 -1.05748
-130 GLN 162 GLU 164 -0.62265
-131 GLN 162 GLU 165 -0.31500
-132 VAL 163 GLU 165 -1.16953
-133 VAL 163 ALA 166 -0.53453
-134 GLU 164 ALA 166 -2.26621
-135 ALA 166 ASP 168 -0.83794
-136 ALA 166 LYS 169 -0.40692
-137 GLY 167 LYS 169 -0.66038
-138 PRO 171 ASP 173 -0.97126
-139 PRO 171 ASP 174 -0.44192
-140 ALA 172 ASP 174 -0.98035
-141 ALA 172 LYS 175 -0.36739
-142 ASP 173 LYS 175 -0.71735
-143 ASP 173 THR 176 -0.30192
-144 ASP 174 THR 176 -0.92329
-145 LYS 175 ALA 177 -0.72626
-146 LYS 175 ILE 178 -0.36591
-147 THR 176 ILE 178 -0.76251
-148 THR 176 GLU 179 -0.38995
-149 ALA 177 GLU 179 -1.08651
-150 ALA 177 SER 180 -0.52122
-151 ILE 178 SER 180 -1.20928
-152 ILE 178 ALA 181 -0.64303
-153 GLU 179 ALA 181 -1.09544
-154 GLU 179 LEU 182 -0.41949
-155 SER 180 LEU 182 -1.01013
-156 SER 180 THR 183 -0.42411
-157 ALA 181 THR 183 -1.11028
-158 ALA 181 ALA 184 -0.52927
-159 LEU 182 ALA 184 -1.13534
-160 LEU 182 LEU 185 -0.48803
-161 THR 183 LEU 185 -1.02873
-162 THR 183 GLU 186 -0.39202
-163 ALA 184 GLU 186 -0.97584
-164 ALA 184 THR 187 -0.43661
-165 LEU 185 THR 187 -1.08066
-166 LEU 185 ALA 188 -0.42056
-167 GLU 186 ALA 188 -0.89846
-168 GLU 186 LEU 189 -0.32899
-169 THR 187 LEU 189 -1.07882
-170 ALA 188 LYS 190 -0.92351
-171 ASP 193 ALA 195 -1.03133
-172 ASP 193 ALA 196 -0.36420
-173 LYS 194 ALA 196 -0.87890
-174 LYS 194 ILE 197 -0.47816
-175 ALA 195 ILE 197 -1.21222
-176 ALA 195 GLU 198 -0.67971
-177 ALA 196 GLU 198 -1.34880
-178 ALA 196 ALA 199 -0.31574
-179 ILE 197 ALA 199 -0.59979
-180 GLU 198 LYS 200 -0.84658
-181 GLU 198 MET 201 -0.40474
-182 ALA 199 MET 201 -0.96543
-183 ALA 199 GLN 202 -0.62759
-184 LYS 200 GLN 202 -1.77434
-185 LYS 200 GLU 203 -0.68298
-186 MET 201 GLU 203 -0.95213
-187 MET 201 LEU 204 -0.46323
-188 GLN 202 LEU 204 -0.98886
-189 GLN 202 ALA 205 -0.51033
-190 GLU 203 ALA 205 -1.15482
-191 GLU 203 GLN 206 -0.41266
-192 LEU 204 GLN 206 -0.93863
-193 LEU 204 VAL 207 -0.40619
-194 ALA 205 VAL 207 -0.63849
-195 SER 208 LYS 210 -0.86939
-196 SER 208 LEU 211 -0.36695
-197 GLN 209 LEU 211 -0.81460
-198 GLN 209 MET 212 -0.39386
-199 LYS 210 MET 212 -1.29460
-200 LYS 210 GLU 213 -0.48831
-201 LEU 211 GLU 213 -1.15938
-202 LEU 211 ILE 214 -0.57779
-203 MET 212 ILE 214 -1.10735
-204 MET 212 ALA 215 -0.47101
-205 GLU 213 ALA 215 -0.85225
-Helix 1 123 132
-Helix 2 135 142
-Helix 3 145 160
-Helix 4 171 177
-Helix 5 178 190
-Helix 6 193 200
-Helix 7 201 208
-Helix 8 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 14 56 51
-antiparallel beta 3 31 37 91 85
-antiparallel beta 4 46 52 73 67
-antiparallel beta 5 85 90 101 96
-antiparallel beta 6 95 102 114 107
- UNRES seq:
- beta 9 12 28 25
- beta 10 15 57 52
- beta 32 38 92 86
- beta 47 53 74 68
- beta 86 91 102 97
- beta 96 103 115 108
- helix 124 133
- helix 136 143
- helix 146 161
- helix 172 178
- helix 179 191
- helix 194 201
- helix 202 209
- helix 210 216
- roznica 0.283599521069430 1
- roznica 0.291403381056565 1
- roznica 0.299158986705743 1
- roznica 0.306863593229636 1
- roznica 0.314514822278150 1
- roznica 0.322110954464069 1
- roznica 0.329651145698834 1
- roznica 0.337135462918021 1
- roznica 0.344564815472700 1
- roznica 0.351940839876252 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 LEU 5 THR 30
- 3 ASP 6 THR 29
- 4 ASP 6 THR 30
- 5 VAL 7 PRO 9
- 6 VAL 7 LYS 27
- 7 VAL 7 ASN 28
- 8 VAL 7 THR 29
- 9 VAL 7 THR 30
- 10 THR 8 LEU 10
- 11 THR 8 LYS 27
- 12 THR 8 ASN 28
- 13 PRO 9 LYS 27
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 ILE 25
- 29 LEU 12 VAL 53
- 30 LEU 12 LEU 54
- 31 LEU 12 GLN 55
- 32 GLY 13 MET 21
- 33 GLY 13 THR 22
- 34 GLY 13 THR 23
- 35 GLY 13 HIS 52
- 36 GLY 13 VAL 53
- 37 GLY 13 LEU 54
- 38 ILE 14 MET 21
- 39 ILE 14 ILE 51
- 40 ILE 14 HIS 52
- 41 ILE 14 VAL 53
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 THR 16 GLY 18
- 46 THR 16 GLY 19
- 47 THR 16 LEU 220
- 48 THR 16 LEU 221
- 49 MET 17 GLY 19
- 50 GLY 19 LYS 59
- 51 GLY 19 ARG 60
- 52 GLY 19 ALA 61
- 53 VAL 20 LYS 59
- 54 VAL 20 ARG 60
- 55 VAL 20 ALA 61
- 56 THR 23 ILE 25
- 57 ALA 26 ASN 28
- 58 THR 30 PRO 32
- 59 ILE 31 ILE 91
- 60 ILE 31 ASP 92
- 61 PRO 32 ASP 90
- 62 PRO 32 ILE 91
- 63 PRO 32 ASP 92
- 64 THR 33 PHE 89
- 65 THR 33 ASP 90
- 66 LYS 34 THR 88
- 67 LYS 34 PHE 89
- 68 HIS 35 VAL 87
- 69 HIS 35 THR 88
- 70 SER 36 GLU 86
- 71 SER 36 VAL 87
- 72 GLN 37 ILE 85
- 73 GLN 37 GLU 86
- 74 VAL 38 GLN 84
- 75 VAL 38 ILE 85
- 76 VAL 38 ASN 218
- 77 PHE 39 PRO 83
- 78 PHE 39 GLN 84
- 79 PHE 39 ASN 218
- 80 PHE 39 ARG 219
- 81 PHE 39 LEU 220
- 82 SER 40 ALA 42
- 83 SER 40 ARG 80
- 84 SER 40 GLY 81
- 85 SER 40 MET 82
- 86 SER 40 PRO 83
- 87 SER 40 ARG 219
- 88 SER 40 LEU 220
- 89 THR 41 GLU 43
- 90 THR 41 ARG 80
- 91 THR 41 LEU 220
- 92 THR 41 LEU 221
- 93 ALA 42 PRO 79
- 94 ALA 42 ARG 80
- 95 GLU 43 ASN 45
- 96 GLU 43 PRO 79
- 97 GLU 43 ARG 80
- 98 ASP 44 GLN 46
- 99 ASP 44 PRO 77
-100 ASP 44 ALA 78
-101 ASP 44 PRO 79
-102 ASN 45 SER 47
-103 ASN 45 PRO 77
-104 GLN 46 ALA 48
-105 SER 47 LEU 72
-106 SER 47 ASP 73
-107 SER 47 GLY 74
-108 SER 47 ILE 75
-109 ALA 48 ASN 71
-110 ALA 48 LEU 72
-111 ALA 48 ASP 73
-112 ALA 48 LEU 222
-113 ALA 48 THR 223
-114 VAL 49 PHE 70
-115 VAL 49 ASN 71
-116 VAL 49 LEU 222
-117 VAL 49 THR 223
-118 SER 50 GLN 69
-119 SER 50 PHE 70
-120 SER 50 ASN 71
-121 ILE 51 GLY 68
-122 ILE 51 GLN 69
-123 HIS 52 SER 66
-124 HIS 52 LEU 67
-125 HIS 52 GLY 68
-126 HIS 52 GLN 69
-127 VAL 53 LYS 65
-128 VAL 53 SER 66
-129 VAL 53 LEU 67
-130 LEU 54 ASN 64
-131 LEU 54 LYS 65
-132 LEU 54 SER 66
-133 GLN 55 ASN 64
-134 ARG 58 ARG 60
-135 LYS 59 ALA 61
-136 ARG 60 ALA 62
-137 ARG 60 ASP 63
-138 ALA 61 ASP 63
-139 ALA 62 ASN 64
-140 LYS 65 LEU 67
-141 SER 66 GLY 68
-142 LEU 72 GLY 74
-143 ASP 73 ILE 75
-144 ILE 75 PRO 77
-145 ALA 78 ARG 80
-146 PRO 79 GLY 81
-147 ARG 80 MET 82
-148 GLY 81 PRO 83
-149 GLN 84 GLU 86
-150 ILE 85 ALA 101
-151 ILE 85 LYS 102
-152 GLU 86 SER 100
-153 GLU 86 ALA 101
-154 VAL 87 VAL 99
-155 VAL 87 SER 100
-156 THR 88 HIS 98
-157 THR 88 VAL 99
-158 PHE 89 LEU 97
-159 PHE 89 HIS 98
-160 ASP 90 ILE 96
-161 ASP 90 LEU 97
-162 ILE 91 ALA 93
-163 ILE 91 ASP 94
-164 ILE 91 GLY 95
-165 ILE 91 ILE 96
-166 ILE 91 LEU 97
-167 ASP 92 ASP 94
-168 ASP 92 GLY 95
-169 ALA 93 GLY 95
-170 ASP 94 ILE 96
-171 GLY 95 LYS 115
-172 ILE 96 THR 113
-173 ILE 96 ILE 114
-174 ILE 96 LYS 115
-175 LEU 97 ILE 112
-176 LEU 97 THR 113
-177 HIS 98 LYS 111
-178 HIS 98 ILE 112
-179 HIS 98 THR 113
-180 VAL 99 GLN 110
-181 VAL 99 LYS 111
-182 SER 100 GLU 109
-183 SER 100 GLN 110
-184 ALA 101 LYS 108
-185 ALA 101 GLU 109
-186 LYS 102 LYS 104
-187 LYS 102 SER 106
-188 LYS 102 GLY 107
-189 LYS 102 LYS 108
-190 ASP 103 ASN 105
-191 ASP 103 SER 106
-192 ASP 103 GLY 107
-193 LYS 104 SER 106
-194 ASN 105 GLY 107
-195 SER 106 LYS 108
-196 ILE 114 ALA 116
-197 ILE 114 SER 117
-198 LYS 115 SER 117
-199 ALA 116 SER 118
-200 LEU 120 GLU 122
-201 LEU 120 ASP 123
-202 LEU 120 GLU 124
-203 ASN 121 ASP 123
-204 ASN 121 GLU 124
-205 GLU 122 GLU 124
-206 GLU 122 ILE 125
-207 ASP 123 ILE 125
-208 ASP 123 GLN 126
-209 GLU 124 GLN 126
-210 GLU 124 LYS 127
-211 ILE 125 LYS 127
-212 ILE 125 MET 128
-213 ILE 125 VAL 129
-214 GLN 126 MET 128
-215 GLN 126 VAL 129
-216 GLN 126 ARG 130
-217 LYS 127 VAL 129
-218 LYS 127 ARG 130
-219 LYS 127 ASP 131
-220 MET 128 ARG 130
-221 MET 128 ASP 131
-222 VAL 129 ASP 131
-223 VAL 129 ALA 132
-224 ARG 130 ALA 132
-225 ARG 130 GLU 133
-226 ASP 131 GLU 133
-227 ASP 131 ALA 134
-228 ASP 131 ASN 135
-229 ALA 132 ALA 134
-230 ALA 132 ASN 135
-231 GLU 133 ASN 135
-232 ALA 134 ALA 136
-233 ASN 135 GLU 137
-234 ASN 135 ALA 138
-235 ALA 136 ALA 138
-236 ALA 136 ASP 139
-237 ALA 136 ARG 140
-238 GLU 137 ASP 139
-239 GLU 137 ARG 140
-240 GLU 137 LYS 141
-241 ALA 138 ARG 140
-242 ALA 138 LYS 141
-243 ASP 139 LYS 141
-244 ASP 139 PHE 142
-245 ARG 140 PHE 142
-246 ARG 140 GLU 143
-247 LYS 141 GLU 143
-248 LYS 141 GLU 144
-249 PHE 142 GLU 144
-250 PHE 142 LEU 145
-251 PHE 142 VAL 146
-252 GLU 143 LEU 145
-253 GLU 143 VAL 146
-254 GLU 143 GLN 147
-255 GLU 144 VAL 146
-256 GLU 144 GLN 147
-257 LEU 145 GLN 147
-258 LEU 145 THR 148
-259 VAL 146 THR 148
-260 VAL 146 ARG 149
-261 VAL 146 ASN 150
-262 GLN 147 ARG 149
-263 GLN 147 ASN 150
-264 THR 148 ASN 150
-265 THR 148 GLN 151
-266 THR 148 GLY 152
-267 ARG 149 GLN 151
-268 ARG 149 GLY 152
-269 ARG 149 ASP 153
-270 ASN 150 GLY 152
-271 ASN 150 ASP 153
-272 GLN 151 ASP 153
-273 GLN 151 HIS 154
-274 GLY 152 HIS 154
-275 GLY 152 LEU 155
-276 GLY 152 LEU 156
-277 ASP 153 LEU 155
-278 ASP 153 LEU 156
-279 ASP 153 HIS 157
-280 HIS 154 LEU 156
-281 HIS 154 HIS 157
-282 HIS 154 SER 158
-283 LEU 155 HIS 157
-284 LEU 155 SER 158
-285 LEU 155 THR 159
-286 LEU 156 SER 158
-287 LEU 156 THR 159
-288 HIS 157 THR 159
-289 HIS 157 ARG 160
-290 SER 158 ARG 160
-291 SER 158 LYS 161
-292 SER 158 GLN 162
-293 THR 159 LYS 161
-294 THR 159 GLN 162
-295 ARG 160 GLN 162
-296 ARG 160 VAL 163
-297 LYS 161 VAL 163
-298 LYS 161 GLU 164
-299 GLN 162 GLU 164
-300 GLN 162 GLU 165
-301 VAL 163 GLU 165
-302 VAL 163 ALA 166
-303 GLU 164 ALA 166
-304 GLU 165 GLY 167
-305 ALA 166 ASP 168
-306 ALA 166 LYS 169
-307 GLY 167 LYS 169
-308 ASP 168 LEU 170
-309 LEU 170 ALA 172
-310 LEU 170 ASP 174
-311 PRO 171 ASP 173
-312 PRO 171 ASP 174
-313 ALA 172 ASP 174
-314 ALA 172 LYS 175
-315 ASP 173 LYS 175
-316 ASP 173 THR 176
-317 ASP 174 THR 176
-318 ASP 174 ALA 177
-319 LYS 175 ALA 177
-320 LYS 175 ILE 178
-321 LYS 175 GLU 179
-322 THR 176 ILE 178
-323 THR 176 GLU 179
-324 ALA 177 GLU 179
-325 ALA 177 SER 180
-326 ALA 177 ALA 181
-327 ILE 178 SER 180
-328 ILE 178 ALA 181
-329 ILE 178 LEU 182
-330 GLU 179 ALA 181
-331 GLU 179 LEU 182
-332 SER 180 LEU 182
-333 SER 180 THR 183
-334 ALA 181 THR 183
-335 ALA 181 ALA 184
-336 ALA 181 LEU 185
-337 LEU 182 ALA 184
-338 LEU 182 LEU 185
-339 THR 183 LEU 185
-340 THR 183 GLU 186
-341 ALA 184 GLU 186
-342 ALA 184 THR 187
-343 LEU 185 THR 187
-344 LEU 185 ALA 188
-345 GLU 186 ALA 188
-346 GLU 186 LEU 189
-347 THR 187 LEU 189
-348 THR 187 LYS 190
-349 ALA 188 LYS 190
-350 LEU 189 GLY 191
-351 GLY 191 ASP 193
-352 GLU 192 LYS 194
-353 ASP 193 ALA 195
-354 ASP 193 ALA 196
-355 LYS 194 ALA 196
-356 LYS 194 ILE 197
-357 LYS 194 GLU 198
-358 ALA 195 ILE 197
-359 ALA 195 GLU 198
-360 ALA 196 GLU 198
-361 ALA 196 ALA 199
-362 ILE 197 ALA 199
-363 ILE 197 LYS 200
-364 GLU 198 LYS 200
-365 GLU 198 MET 201
-366 ALA 199 MET 201
-367 ALA 199 GLN 202
-368 LYS 200 GLN 202
-369 LYS 200 GLU 203
-370 LYS 200 LEU 204
-371 MET 201 GLU 203
-372 MET 201 LEU 204
-373 MET 201 ALA 205
-374 GLN 202 LEU 204
-375 GLN 202 ALA 205
-376 GLU 203 ALA 205
-377 GLU 203 GLN 206
-378 LEU 204 GLN 206
-379 LEU 204 VAL 207
-380 ALA 205 VAL 207
-381 ALA 205 SER 208
-382 GLN 206 SER 208
-383 VAL 207 GLN 209
-384 SER 208 LYS 210
-385 SER 208 LEU 211
-386 GLN 209 LEU 211
-387 GLN 209 MET 212
-388 LYS 210 MET 212
-389 LYS 210 GLU 213
-390 LYS 210 ILE 214
-391 LEU 211 GLU 213
-392 LEU 211 ILE 214
-393 LEU 211 ALA 215
-394 MET 212 ILE 214
-395 MET 212 ALA 215
-396 GLU 213 ALA 215
- Hairpins:
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-
-GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104
-LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -213.759679088131
- VDW energy between peptide-group centers: -308.127536696407
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.71106
- 2 VAL 7 ASN 28 -0.64535
- 3 VAL 7 THR 29 -0.55079
- 4 THR 8 LYS 27 -0.34486
- 5 PRO 9 LYS 27 -0.40444
- 6 LEU 10 ALA 26 -0.43758
- 7 LEU 10 GLN 55 -0.57872
- 8 LEU 10 GLY 56 -0.47044
- 9 SER 11 ILE 25 -0.54477
- 10 SER 11 GLN 55 -1.46882
- 11 LEU 12 THR 23 -0.67814
- 12 LEU 12 LEU 24 -0.59390
- 13 LEU 12 LEU 54 -0.33553
- 14 GLY 13 VAL 53 -0.90435
- 15 ILE 14 ILE 51 -0.42931
- 16 ILE 14 HIS 52 -0.88063
- 17 GLU 15 GLY 19 -0.30815
- 18 GLU 15 VAL 20 -0.59074
- 19 THR 16 GLY 18 -0.84445
- 20 THR 16 LEU 220 -0.46950
- 21 GLY 19 ARG 60 -0.49647
- 22 VAL 20 LYS 59 -0.53384
- 23 VAL 20 ARG 60 -0.80073
- 24 ALA 26 ASN 28 -0.53183
- 25 PRO 32 ILE 91 -0.42139
- 26 THR 33 ASP 90 -0.62305
- 27 LYS 34 PHE 89 -0.47344
- 28 HIS 35 THR 88 -0.49476
- 29 SER 36 VAL 87 -0.78367
- 30 GLN 37 GLU 86 -0.33226
- 31 VAL 38 GLN 84 -0.37511
- 32 PHE 39 GLN 84 -0.47487
- 33 PHE 39 ARG 219 -0.62486
- 34 THR 41 ARG 80 -0.33921
- 35 THR 41 LEU 220 -0.32314
- 36 ALA 42 ARG 80 -0.39620
- 37 GLU 43 PRO 79 -1.20047
- 38 ASP 44 ALA 78 -0.35645
- 39 SER 47 ASP 73 -0.45975
- 40 SER 47 GLY 74 -0.45681
- 41 ALA 48 ASN 71 -0.51995
- 42 ALA 48 LEU 72 -0.57346
- 43 VAL 49 ASN 71 -0.41748
- 44 VAL 49 LEU 222 -0.35629
- 45 VAL 49 THR 223 -0.98721
- 46 SER 50 PHE 70 -0.41360
- 47 ILE 51 GLN 69 -0.43436
- 48 HIS 52 GLY 68 -0.61010
- 49 VAL 53 SER 66 -0.61093
- 50 LEU 54 ASN 64 -0.42113
- 51 LEU 54 LYS 65 -0.65629
- 52 ARG 60 ALA 62 -1.10316
- 53 ALA 61 ASP 63 -0.96207
- 54 PRO 79 GLY 81 -0.55806
- 55 GLU 86 ALA 101 -0.43750
- 56 THR 88 VAL 99 -0.36243
- 57 PHE 89 HIS 98 -0.53734
- 58 ASP 90 LEU 97 -0.66608
- 59 ILE 91 GLY 95 -0.45464
- 60 ILE 91 ILE 96 -0.43368
- 61 ASP 92 ASP 94 -1.14426
- 62 ILE 96 ILE 114 -0.36357
- 63 LEU 97 THR 113 -0.51566
- 64 HIS 98 ILE 112 -0.52755
- 65 VAL 99 LYS 111 -0.52155
- 66 SER 100 GLN 110 -0.50524
- 67 ALA 101 GLU 109 -0.41217
- 68 LYS 102 GLY 107 -0.75396
- 69 LYS 102 LYS 108 -0.80726
- 70 ASP 103 ASN 105 -1.06706
- 71 ASP 103 SER 106 -0.49713
- 72 LYS 115 SER 117 -1.01282
- 73 LEU 120 GLU 124 -0.43596
- 74 ASN 121 ASP 123 -1.30974
- 75 ASN 121 GLU 124 -0.91577
- 76 GLU 122 GLU 124 -2.51912
- 77 GLU 122 ILE 125 -0.37590
- 78 ASP 123 ILE 125 -0.50862
- 79 GLU 124 GLN 126 -0.95286
- 80 GLU 124 LYS 127 -0.59542
- 81 ILE 125 LYS 127 -1.94469
- 82 ILE 125 MET 128 -0.50349
- 83 GLN 126 MET 128 -1.46133
- 84 GLN 126 VAL 129 -0.88727
- 85 LYS 127 VAL 129 -1.24459
- 86 LYS 127 ARG 130 -0.50086
- 87 MET 128 ARG 130 -0.70612
- 88 MET 128 ASP 131 -0.36408
- 89 VAL 129 ASP 131 -1.00220
- 90 ASP 131 GLU 133 -1.15197
- 91 ASP 131 ALA 134 -0.47690
- 92 ALA 132 ALA 134 -1.07005
- 93 ALA 132 ASN 135 -0.82073
- 94 GLU 133 ASN 135 -2.55683
- 95 ASN 135 GLU 137 -0.84078
- 96 ASN 135 ALA 138 -0.38097
- 97 ALA 136 ALA 138 -1.01038
- 98 ALA 136 ASP 139 -0.67786
- 99 GLU 137 ASP 139 -3.01080
-100 GLU 137 ARG 140 -0.94380
-101 ALA 138 ARG 140 -0.93151
-102 ALA 138 LYS 141 -0.57576
-103 ASP 139 LYS 141 -1.24442
-104 LYS 141 GLU 143 -1.13154
-105 LYS 141 GLU 144 -0.43384
-106 PHE 142 GLU 144 -0.92783
-107 PHE 142 LEU 145 -0.55659
-108 GLU 143 LEU 145 -1.95895
-109 GLU 143 VAL 146 -0.65066
-110 GLU 144 VAL 146 -0.84974
-111 GLU 144 GLN 147 -0.46791
-112 LEU 145 GLN 147 -1.28108
-113 GLN 147 ARG 149 -0.88090
-114 GLN 147 ASN 150 -0.47896
-115 THR 148 ASN 150 -1.19060
-116 THR 148 GLN 151 -0.70157
-117 ARG 149 GLN 151 -3.55764
-118 ARG 149 GLY 152 -1.08297
-119 ASN 150 GLY 152 -0.92686
-120 ASN 150 ASP 153 -0.32004
-121 GLN 151 ASP 153 -0.80589
-122 GLN 151 HIS 154 -0.36045
-123 GLY 152 HIS 154 -1.21922
-124 GLY 152 LEU 155 -0.57184
-125 ASP 153 LEU 155 -1.13935
-126 ASP 153 LEU 156 -0.49188
-127 HIS 154 LEU 156 -0.84889
-128 HIS 154 HIS 157 -0.44419
-129 LEU 155 HIS 157 -0.79406
-130 LEU 155 SER 158 -0.46247
-131 LEU 156 SER 158 -0.93300
-132 LEU 156 THR 159 -0.53525
-133 HIS 157 THR 159 -0.96221
-134 THR 159 LYS 161 -0.93792
-135 THR 159 GLN 162 -0.34479
-136 ARG 160 GLN 162 -0.59470
-137 LYS 161 VAL 163 -1.09631
-138 VAL 163 GLU 165 -1.08489
-139 VAL 163 ALA 166 -0.54246
-140 GLU 164 ALA 166 -2.89299
-141 ALA 166 ASP 168 -0.86535
-142 ALA 166 LYS 169 -0.42852
-143 GLY 167 LYS 169 -0.68676
-144 PRO 171 ASP 173 -1.02085
-145 PRO 171 ASP 174 -0.46390
-146 ALA 172 ASP 174 -0.99794
-147 ALA 172 LYS 175 -0.36680
-148 ASP 173 LYS 175 -0.71170
-149 ASP 174 THR 176 -0.92880
-150 LYS 175 ALA 177 -0.67916
-151 LYS 175 ILE 178 -0.36064
-152 THR 176 ILE 178 -0.81898
-153 THR 176 GLU 179 -0.41416
-154 ALA 177 GLU 179 -1.13066
-155 ALA 177 SER 180 -0.55678
-156 ILE 178 SER 180 -1.25558
-157 ILE 178 ALA 181 -0.64098
-158 GLU 179 ALA 181 -1.04161
-159 GLU 179 LEU 182 -0.40860
-160 SER 180 LEU 182 -1.01653
-161 SER 180 THR 183 -0.41902
-162 ALA 181 THR 183 -1.13136
-163 ALA 181 ALA 184 -0.52466
-164 LEU 182 ALA 184 -1.11372
-165 LEU 182 LEU 185 -0.48959
-166 THR 183 LEU 185 -1.05491
-167 THR 183 GLU 186 -0.39950
-168 ALA 184 GLU 186 -1.00036
-169 ALA 184 THR 187 -0.44562
-170 LEU 185 THR 187 -1.07711
-171 LEU 185 ALA 188 -0.41414
-172 GLU 186 ALA 188 -0.87263
-173 GLU 186 LEU 189 -0.33255
-174 THR 187 LEU 189 -1.12600
-175 ALA 188 LYS 190 -0.93784
-176 ASP 193 ALA 195 -1.05158
-177 ASP 193 ALA 196 -0.35765
-178 LYS 194 ALA 196 -0.82941
-179 LYS 194 ILE 197 -0.48286
-180 ALA 195 ILE 197 -1.29234
-181 ALA 195 GLU 198 -0.73938
-182 ALA 196 GLU 198 -1.37653
-183 ALA 196 ALA 199 -0.30512
-184 ILE 197 ALA 199 -0.57312
-185 GLU 198 LYS 200 -0.75279
-186 GLU 198 MET 201 -0.39053
-187 ALA 199 MET 201 -1.06027
-188 ALA 199 GLN 202 -0.66045
-189 LYS 200 GLN 202 -2.04234
-190 LYS 200 GLU 203 -0.72728
-191 MET 201 GLU 203 -0.93924
-192 MET 201 LEU 204 -0.43902
-193 GLN 202 LEU 204 -0.97693
-194 GLN 202 ALA 205 -0.50930
-195 GLU 203 ALA 205 -1.14390
-196 GLU 203 GLN 206 -0.42098
-197 LEU 204 GLN 206 -0.99132
-198 LEU 204 VAL 207 -0.41689
-199 ALA 205 VAL 207 -0.63727
-200 SER 208 LYS 210 -0.85791
-201 SER 208 LEU 211 -0.34835
-202 GLN 209 LEU 211 -0.77529
-203 GLN 209 MET 212 -0.38242
-204 LYS 210 MET 212 -1.32411
-205 LYS 210 GLU 213 -0.50679
-206 LEU 211 GLU 213 -1.20512
-207 LEU 211 ILE 214 -0.60303
-208 MET 212 ILE 214 -1.12030
-209 MET 212 ALA 215 -0.46581
-210 GLU 213 ALA 215 -0.81724
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.71106
- 2 VAL 7 ASN 28 -0.64535
- 3 PRO 9 LYS 27 -0.40444
- 4 LEU 10 ALA 26 -0.43758
- 5 LEU 10 GLY 56 -0.47044
- 6 SER 11 ILE 25 -0.54477
- 7 SER 11 GLN 55 -1.46882
- 8 LEU 12 THR 23 -0.67814
- 9 LEU 12 LEU 54 -0.33553
- 10 GLY 13 VAL 53 -0.90435
- 11 ILE 14 HIS 52 -0.88063
- 12 GLU 15 VAL 20 -0.59074
- 13 THR 16 GLY 18 -0.84445
- 14 THR 16 LEU 220 -0.46950
- 15 VAL 20 ARG 60 -0.80073
- 16 ALA 26 ASN 28 -0.53183
- 17 PRO 32 ILE 91 -0.42139
- 18 THR 33 ASP 90 -0.62305
- 19 LYS 34 PHE 89 -0.47344
- 20 HIS 35 THR 88 -0.49476
- 21 SER 36 VAL 87 -0.78367
- 22 GLN 37 GLU 86 -0.33226
- 23 PHE 39 GLN 84 -0.47487
- 24 PHE 39 ARG 219 -0.62486
- 25 THR 41 LEU 220 -0.32314
- 26 ALA 42 ARG 80 -0.39620
- 27 GLU 43 PRO 79 -1.20047
- 28 ASP 44 ALA 78 -0.35645
- 29 SER 47 ASP 73 -0.45975
- 30 ALA 48 LEU 72 -0.57346
- 31 VAL 49 ASN 71 -0.41748
- 32 VAL 49 THR 223 -0.98721
- 33 SER 50 PHE 70 -0.41360
- 34 ILE 51 GLN 69 -0.43436
- 35 HIS 52 GLY 68 -0.61010
- 36 VAL 53 SER 66 -0.61093
- 37 LEU 54 LYS 65 -0.65629
- 38 ARG 60 ALA 62 -1.10316
- 39 ALA 61 ASP 63 -0.96207
- 40 PRO 79 GLY 81 -0.55806
- 41 GLU 86 ALA 101 -0.43750
- 42 THR 88 VAL 99 -0.36243
- 43 PHE 89 HIS 98 -0.53734
- 44 ASP 90 LEU 97 -0.66608
- 45 ILE 91 GLY 95 -0.45464
- 46 ASP 92 ASP 94 -1.14426
- 47 ILE 96 ILE 114 -0.36357
- 48 LEU 97 THR 113 -0.51566
- 49 HIS 98 ILE 112 -0.52755
- 50 VAL 99 LYS 111 -0.52155
- 51 SER 100 GLN 110 -0.50524
- 52 ALA 101 GLU 109 -0.41217
- 53 LYS 102 LYS 108 -0.80726
- 54 ASP 103 ASN 105 -1.06706
- 55 ASP 103 SER 106 -0.49713
- 56 LYS 115 SER 117 -1.01282
- 57 LEU 120 GLU 124 -0.43596
- 58 ASN 121 ASP 123 -1.30974
- 59 ASN 121 GLU 124 -0.91577
- 60 GLU 122 GLU 124 -2.51912
- 61 GLU 122 ILE 125 -0.37590
- 62 ASP 123 ILE 125 -0.50862
- 63 GLU 124 GLN 126 -0.95286
- 64 GLU 124 LYS 127 -0.59542
- 65 ILE 125 LYS 127 -1.94469
- 66 ILE 125 MET 128 -0.50349
- 67 GLN 126 MET 128 -1.46133
- 68 GLN 126 VAL 129 -0.88727
- 69 LYS 127 VAL 129 -1.24459
- 70 LYS 127 ARG 130 -0.50086
- 71 MET 128 ARG 130 -0.70612
- 72 MET 128 ASP 131 -0.36408
- 73 VAL 129 ASP 131 -1.00220
- 74 ASP 131 GLU 133 -1.15197
- 75 ASP 131 ALA 134 -0.47690
- 76 ALA 132 ALA 134 -1.07005
- 77 ALA 132 ASN 135 -0.82073
- 78 GLU 133 ASN 135 -2.55683
- 79 ASN 135 GLU 137 -0.84078
- 80 ASN 135 ALA 138 -0.38097
- 81 ALA 136 ALA 138 -1.01038
- 82 ALA 136 ASP 139 -0.67786
- 83 GLU 137 ASP 139 -3.01080
- 84 GLU 137 ARG 140 -0.94380
- 85 ALA 138 ARG 140 -0.93151
- 86 ALA 138 LYS 141 -0.57576
- 87 ASP 139 LYS 141 -1.24442
- 88 LYS 141 GLU 143 -1.13154
- 89 LYS 141 GLU 144 -0.43384
- 90 PHE 142 GLU 144 -0.92783
- 91 PHE 142 LEU 145 -0.55659
- 92 GLU 143 LEU 145 -1.95895
- 93 GLU 143 VAL 146 -0.65066
- 94 GLU 144 VAL 146 -0.84974
- 95 GLU 144 GLN 147 -0.46791
- 96 LEU 145 GLN 147 -1.28108
- 97 GLN 147 ARG 149 -0.88090
- 98 GLN 147 ASN 150 -0.47896
- 99 THR 148 ASN 150 -1.19060
-100 THR 148 GLN 151 -0.70157
-101 ARG 149 GLN 151 -3.55764
-102 ARG 149 GLY 152 -1.08297
-103 ASN 150 GLY 152 -0.92686
-104 ASN 150 ASP 153 -0.32004
-105 GLN 151 ASP 153 -0.80589
-106 GLN 151 HIS 154 -0.36045
-107 GLY 152 HIS 154 -1.21922
-108 GLY 152 LEU 155 -0.57184
-109 ASP 153 LEU 155 -1.13935
-110 ASP 153 LEU 156 -0.49188
-111 HIS 154 LEU 156 -0.84889
-112 HIS 154 HIS 157 -0.44419
-113 LEU 155 HIS 157 -0.79406
-114 LEU 155 SER 158 -0.46247
-115 LEU 156 SER 158 -0.93300
-116 LEU 156 THR 159 -0.53525
-117 HIS 157 THR 159 -0.96221
-118 THR 159 LYS 161 -0.93792
-119 THR 159 GLN 162 -0.34479
-120 ARG 160 GLN 162 -0.59470
-121 LYS 161 VAL 163 -1.09631
-122 VAL 163 GLU 165 -1.08489
-123 VAL 163 ALA 166 -0.54246
-124 GLU 164 ALA 166 -2.89299
-125 ALA 166 ASP 168 -0.86535
-126 ALA 166 LYS 169 -0.42852
-127 GLY 167 LYS 169 -0.68676
-128 PRO 171 ASP 173 -1.02085
-129 PRO 171 ASP 174 -0.46390
-130 ALA 172 ASP 174 -0.99794
-131 ALA 172 LYS 175 -0.36680
-132 ASP 173 LYS 175 -0.71170
-133 ASP 174 THR 176 -0.92880
-134 LYS 175 ALA 177 -0.67916
-135 LYS 175 ILE 178 -0.36064
-136 THR 176 ILE 178 -0.81898
-137 THR 176 GLU 179 -0.41416
-138 ALA 177 GLU 179 -1.13066
-139 ALA 177 SER 180 -0.55678
-140 ILE 178 SER 180 -1.25558
-141 ILE 178 ALA 181 -0.64098
-142 GLU 179 ALA 181 -1.04161
-143 GLU 179 LEU 182 -0.40860
-144 SER 180 LEU 182 -1.01653
-145 SER 180 THR 183 -0.41902
-146 ALA 181 THR 183 -1.13136
-147 ALA 181 ALA 184 -0.52466
-148 LEU 182 ALA 184 -1.11372
-149 LEU 182 LEU 185 -0.48959
-150 THR 183 LEU 185 -1.05491
-151 THR 183 GLU 186 -0.39950
-152 ALA 184 GLU 186 -1.00036
-153 ALA 184 THR 187 -0.44562
-154 LEU 185 THR 187 -1.07711
-155 LEU 185 ALA 188 -0.41414
-156 GLU 186 ALA 188 -0.87263
-157 GLU 186 LEU 189 -0.33255
-158 THR 187 LEU 189 -1.12600
-159 ALA 188 LYS 190 -0.93784
-160 ASP 193 ALA 195 -1.05158
-161 ASP 193 ALA 196 -0.35765
-162 LYS 194 ALA 196 -0.82941
-163 LYS 194 ILE 197 -0.48286
-164 ALA 195 ILE 197 -1.29234
-165 ALA 195 GLU 198 -0.73938
-166 ALA 196 GLU 198 -1.37653
-167 ALA 196 ALA 199 -0.30512
-168 ILE 197 ALA 199 -0.57312
-169 GLU 198 LYS 200 -0.75279
-170 GLU 198 MET 201 -0.39053
-171 ALA 199 MET 201 -1.06027
-172 ALA 199 GLN 202 -0.66045
-173 LYS 200 GLN 202 -2.04234
-174 LYS 200 GLU 203 -0.72728
-175 MET 201 GLU 203 -0.93924
-176 MET 201 LEU 204 -0.43902
-177 GLN 202 LEU 204 -0.97693
-178 GLN 202 ALA 205 -0.50930
-179 GLU 203 ALA 205 -1.14390
-180 GLU 203 GLN 206 -0.42098
-181 LEU 204 GLN 206 -0.99132
-182 LEU 204 VAL 207 -0.41689
-183 ALA 205 VAL 207 -0.63727
-184 SER 208 LYS 210 -0.85791
-185 SER 208 LEU 211 -0.34835
-186 GLN 209 LEU 211 -0.77529
-187 GLN 209 MET 212 -0.38242
-188 LYS 210 MET 212 -1.32411
-189 LYS 210 GLU 213 -0.50679
-190 LEU 211 GLU 213 -1.20512
-191 LEU 211 ILE 214 -0.60303
-192 MET 212 ILE 214 -1.12030
-193 MET 212 ALA 215 -0.46581
-194 GLU 213 ALA 215 -0.81724
-Helix 1 123 131
-Helix 2 135 142
-Helix 3 148 160
-Helix 4 174 190
-Helix 5 193 200
-Helix 6 201 208
-Helix 7 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 14 56 51
-antiparallel beta 3 31 37 91 85
-antiparallel beta 4 41 44 80 77
-antiparallel beta 5 46 52 73 67
-antiparallel beta 6 87 90 99 96
-antiparallel beta 7 95 102 114 107
- UNRES seq:
- beta 9 12 28 25
- beta 10 15 57 52
- beta 32 38 92 86
- beta 42 45 81 78
- beta 47 53 74 68
- beta 88 91 100 97
- beta 96 103 115 108
- helix 124 132
- helix 136 143
- helix 149 161
- helix 175 191
- helix 194 201
- helix 202 209
- helix 210 216
- roznica 0.359276326256944 1
- roznica 0.366563168348873 1
- roznica 0.373804163293784 1
- roznica 0.381002200133471 1
- roznica 0.388160071046650 1
- roznica 0.395280332791981 1
- roznica 0.402365301547314 1
- roznica 0.409417273884276 1
- roznica 0.416439061504764 1
- roznica 0.423434821501862 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 LEU 5 THR 30
- 3 ASP 6 THR 29
- 4 ASP 6 THR 30
- 5 VAL 7 PRO 9
- 6 VAL 7 LYS 27
- 7 VAL 7 ASN 28
- 8 VAL 7 THR 29
- 9 VAL 7 THR 30
- 10 THR 8 LEU 10
- 11 THR 8 LYS 27
- 12 THR 8 ASN 28
- 13 PRO 9 LYS 27
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 ILE 51
- 40 ILE 14 HIS 52
- 41 ILE 14 VAL 53
- 42 GLU 15 GLY 18
- 43 GLU 15 GLY 19
- 44 GLU 15 VAL 20
- 45 GLU 15 MET 21
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 GLY 19 ALA 61
- 54 VAL 20 LYS 59
- 55 VAL 20 ARG 60
- 56 VAL 20 ALA 61
- 57 THR 23 ILE 25
- 58 ALA 26 ASN 28
- 59 THR 30 PRO 32
- 60 ILE 31 ILE 91
- 61 ILE 31 ASP 92
- 62 PRO 32 ASP 90
- 63 PRO 32 ILE 91
- 64 PRO 32 ASP 92
- 65 THR 33 PHE 89
- 66 THR 33 ASP 90
- 67 LYS 34 THR 88
- 68 LYS 34 PHE 89
- 69 HIS 35 VAL 87
- 70 HIS 35 THR 88
- 71 SER 36 GLU 86
- 72 SER 36 VAL 87
- 73 GLN 37 ILE 85
- 74 GLN 37 GLU 86
- 75 VAL 38 GLN 84
- 76 VAL 38 ILE 85
- 77 VAL 38 ASN 218
- 78 PHE 39 PRO 83
- 79 PHE 39 GLN 84
- 80 PHE 39 ASN 218
- 81 PHE 39 ARG 219
- 82 PHE 39 LEU 220
- 83 SER 40 ALA 42
- 84 SER 40 ARG 80
- 85 SER 40 GLY 81
- 86 SER 40 MET 82
- 87 SER 40 PRO 83
- 88 SER 40 ARG 219
- 89 SER 40 LEU 220
- 90 THR 41 GLU 43
- 91 THR 41 ARG 80
- 92 THR 41 LEU 220
- 93 THR 41 LEU 221
- 94 ALA 42 PRO 79
- 95 ALA 42 ARG 80
- 96 GLU 43 ASN 45
- 97 GLU 43 ALA 78
- 98 GLU 43 PRO 79
- 99 GLU 43 ARG 80
-100 ASP 44 GLN 46
-101 ASP 44 PRO 77
-102 ASP 44 ALA 78
-103 ASP 44 PRO 79
-104 ASN 45 SER 47
-105 ASN 45 PRO 77
-106 SER 47 LEU 72
-107 SER 47 ASP 73
-108 SER 47 GLY 74
-109 SER 47 ILE 75
-110 ALA 48 ASN 71
-111 ALA 48 LEU 72
-112 ALA 48 ASP 73
-113 ALA 48 THR 223
-114 VAL 49 PHE 70
-115 VAL 49 ASN 71
-116 VAL 49 LEU 222
-117 VAL 49 THR 223
-118 SER 50 GLN 69
-119 SER 50 PHE 70
-120 SER 50 ASN 71
-121 ILE 51 GLY 68
-122 ILE 51 GLN 69
-123 HIS 52 SER 66
-124 HIS 52 LEU 67
-125 HIS 52 GLY 68
-126 HIS 52 GLN 69
-127 VAL 53 LYS 65
-128 VAL 53 SER 66
-129 VAL 53 LEU 67
-130 LEU 54 ASN 64
-131 LEU 54 LYS 65
-132 LEU 54 SER 66
-133 GLN 55 ASN 64
-134 ARG 58 ARG 60
-135 LYS 59 ALA 61
-136 ARG 60 ALA 62
-137 ARG 60 ASP 63
-138 ALA 61 ASP 63
-139 ALA 62 ASN 64
-140 LYS 65 LEU 67
-141 SER 66 GLY 68
-142 LEU 72 GLY 74
-143 ASP 73 ILE 75
-144 ILE 75 PRO 77
-145 ALA 78 ARG 80
-146 PRO 79 GLY 81
-147 ARG 80 MET 82
-148 GLY 81 PRO 83
-149 GLN 84 GLU 86
-150 ILE 85 ALA 101
-151 ILE 85 LYS 102
-152 GLU 86 SER 100
-153 GLU 86 ALA 101
-154 VAL 87 SER 100
-155 THR 88 HIS 98
-156 THR 88 VAL 99
-157 PHE 89 LEU 97
-158 PHE 89 HIS 98
-159 ASP 90 ILE 96
-160 ASP 90 LEU 97
-161 ILE 91 ALA 93
-162 ILE 91 ASP 94
-163 ILE 91 GLY 95
-164 ILE 91 ILE 96
-165 ILE 91 LEU 97
-166 ASP 92 ASP 94
-167 ASP 92 GLY 95
-168 ALA 93 GLY 95
-169 GLY 95 LYS 115
-170 ILE 96 THR 113
-171 ILE 96 ILE 114
-172 ILE 96 LYS 115
-173 LEU 97 ILE 112
-174 LEU 97 THR 113
-175 HIS 98 LYS 111
-176 HIS 98 ILE 112
-177 HIS 98 THR 113
-178 VAL 99 GLN 110
-179 VAL 99 LYS 111
-180 SER 100 GLU 109
-181 SER 100 GLN 110
-182 ALA 101 LYS 108
-183 ALA 101 GLU 109
-184 LYS 102 LYS 104
-185 LYS 102 ASN 105
-186 LYS 102 SER 106
-187 LYS 102 GLY 107
-188 LYS 102 LYS 108
-189 ASP 103 ASN 105
-190 ASP 103 SER 106
-191 ASP 103 GLY 107
-192 LYS 104 SER 106
-193 ASN 105 GLY 107
-194 SER 106 LYS 108
-195 ILE 114 ALA 116
-196 ILE 114 SER 117
-197 LYS 115 SER 117
-198 ALA 116 SER 118
-199 GLY 119 ASN 121
-200 LEU 120 GLU 122
-201 LEU 120 ASP 123
-202 LEU 120 GLU 124
-203 ASN 121 ASP 123
-204 ASN 121 GLU 124
-205 GLU 122 GLU 124
-206 GLU 122 ILE 125
-207 ASP 123 ILE 125
-208 ASP 123 GLN 126
-209 GLU 124 GLN 126
-210 GLU 124 LYS 127
-211 ILE 125 LYS 127
-212 ILE 125 MET 128
-213 ILE 125 VAL 129
-214 GLN 126 MET 128
-215 GLN 126 VAL 129
-216 GLN 126 ARG 130
-217 LYS 127 VAL 129
-218 LYS 127 ARG 130
-219 LYS 127 ASP 131
-220 MET 128 ARG 130
-221 MET 128 ASP 131
-222 VAL 129 ASP 131
-223 VAL 129 ALA 132
-224 ARG 130 ALA 132
-225 ARG 130 GLU 133
-226 ASP 131 GLU 133
-227 ASP 131 ALA 134
-228 ASP 131 ASN 135
-229 ALA 132 ALA 134
-230 ALA 132 ASN 135
-231 GLU 133 ASN 135
-232 GLU 133 ALA 136
-233 ALA 134 ALA 136
-234 ASN 135 GLU 137
-235 ASN 135 ALA 138
-236 ALA 136 ALA 138
-237 ALA 136 ASP 139
-238 ALA 136 ARG 140
-239 GLU 137 ASP 139
-240 GLU 137 ARG 140
-241 GLU 137 LYS 141
-242 ALA 138 ARG 140
-243 ALA 138 LYS 141
-244 ASP 139 LYS 141
-245 ASP 139 PHE 142
-246 ARG 140 PHE 142
-247 ARG 140 GLU 143
-248 LYS 141 GLU 143
-249 LYS 141 GLU 144
-250 PHE 142 GLU 144
-251 PHE 142 LEU 145
-252 PHE 142 VAL 146
-253 GLU 143 LEU 145
-254 GLU 143 VAL 146
-255 GLU 143 GLN 147
-256 GLU 144 VAL 146
-257 GLU 144 GLN 147
-258 LEU 145 GLN 147
-259 LEU 145 THR 148
-260 VAL 146 THR 148
-261 VAL 146 ARG 149
-262 VAL 146 ASN 150
-263 GLN 147 ARG 149
-264 GLN 147 ASN 150
-265 THR 148 ASN 150
-266 THR 148 GLN 151
-267 THR 148 GLY 152
-268 ARG 149 GLN 151
-269 ARG 149 GLY 152
-270 ARG 149 ASP 153
-271 ASN 150 GLY 152
-272 ASN 150 ASP 153
-273 GLN 151 ASP 153
-274 GLN 151 HIS 154
-275 GLY 152 HIS 154
-276 GLY 152 LEU 155
-277 GLY 152 LEU 156
-278 ASP 153 LEU 155
-279 ASP 153 LEU 156
-280 ASP 153 HIS 157
-281 HIS 154 LEU 156
-282 HIS 154 HIS 157
-283 HIS 154 SER 158
-284 LEU 155 HIS 157
-285 LEU 155 SER 158
-286 LEU 155 THR 159
-287 LEU 156 SER 158
-288 LEU 156 THR 159
-289 HIS 157 THR 159
-290 HIS 157 ARG 160
-291 SER 158 ARG 160
-292 SER 158 LYS 161
-293 SER 158 GLN 162
-294 THR 159 LYS 161
-295 THR 159 GLN 162
-296 ARG 160 GLN 162
-297 ARG 160 VAL 163
-298 LYS 161 VAL 163
-299 LYS 161 GLU 164
-300 GLN 162 GLU 164
-301 GLN 162 GLU 165
-302 VAL 163 GLU 165
-303 VAL 163 ALA 166
-304 GLU 164 ALA 166
-305 GLU 164 GLY 167
-306 GLU 165 GLY 167
-307 ALA 166 ASP 168
-308 ALA 166 LYS 169
-309 GLY 167 LYS 169
-310 ASP 168 LEU 170
-311 LEU 170 ALA 172
-312 LEU 170 ASP 174
-313 PRO 171 ASP 173
-314 PRO 171 ASP 174
-315 ALA 172 ASP 174
-316 ALA 172 LYS 175
-317 ASP 173 LYS 175
-318 ASP 173 THR 176
-319 ASP 174 THR 176
-320 ASP 174 ALA 177
-321 LYS 175 ALA 177
-322 LYS 175 ILE 178
-323 LYS 175 GLU 179
-324 THR 176 ILE 178
-325 THR 176 GLU 179
-326 ALA 177 GLU 179
-327 ALA 177 SER 180
-328 ALA 177 ALA 181
-329 ILE 178 SER 180
-330 ILE 178 ALA 181
-331 ILE 178 LEU 182
-332 GLU 179 ALA 181
-333 GLU 179 LEU 182
-334 SER 180 LEU 182
-335 SER 180 THR 183
-336 ALA 181 THR 183
-337 ALA 181 ALA 184
-338 ALA 181 LEU 185
-339 LEU 182 ALA 184
-340 LEU 182 LEU 185
-341 THR 183 LEU 185
-342 THR 183 GLU 186
-343 ALA 184 GLU 186
-344 ALA 184 THR 187
-345 LEU 185 THR 187
-346 LEU 185 ALA 188
-347 GLU 186 ALA 188
-348 GLU 186 LEU 189
-349 THR 187 LEU 189
-350 THR 187 LYS 190
-351 ALA 188 LYS 190
-352 LEU 189 GLY 191
-353 GLY 191 ASP 193
-354 GLU 192 LYS 194
-355 ASP 193 ALA 195
-356 ASP 193 ALA 196
-357 LYS 194 ALA 196
-358 LYS 194 ILE 197
-359 LYS 194 GLU 198
-360 ALA 195 ILE 197
-361 ALA 195 GLU 198
-362 ALA 196 GLU 198
-363 ALA 196 ALA 199
-364 ILE 197 ALA 199
-365 ILE 197 LYS 200
-366 GLU 198 LYS 200
-367 GLU 198 MET 201
-368 ALA 199 MET 201
-369 ALA 199 GLN 202
-370 LYS 200 GLN 202
-371 LYS 200 GLU 203
-372 LYS 200 LEU 204
-373 MET 201 GLU 203
-374 MET 201 LEU 204
-375 MET 201 ALA 205
-376 GLN 202 LEU 204
-377 GLN 202 ALA 205
-378 GLU 203 ALA 205
-379 GLU 203 GLN 206
-380 LEU 204 GLN 206
-381 LEU 204 VAL 207
-382 ALA 205 VAL 207
-383 ALA 205 SER 208
-384 GLN 206 SER 208
-385 VAL 207 GLN 209
-386 SER 208 LYS 210
-387 SER 208 LEU 211
-388 GLN 209 LEU 211
-389 GLN 209 MET 212
-390 LYS 210 MET 212
-391 LYS 210 GLU 213
-392 LYS 210 ILE 214
-393 LEU 211 GLU 213
-394 LEU 211 ILE 214
-395 LEU 211 ALA 215
-396 MET 212 ILE 214
-397 MET 212 ALA 215
-398 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-
-GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104
-LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -220.145898837571
- VDW energy between peptide-group centers: -176.575837403066
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.71741
- 2 VAL 7 ASN 28 -0.63947
- 3 VAL 7 THR 29 -0.56313
- 4 THR 8 LYS 27 -0.33320
- 5 PRO 9 LYS 27 -0.39695
- 6 LEU 10 ALA 26 -0.45229
- 7 LEU 10 GLN 55 -0.61914
- 8 LEU 10 GLY 56 -0.50715
- 9 SER 11 ILE 25 -0.56542
- 10 SER 11 GLN 55 -1.62489
- 11 LEU 12 THR 23 -0.61944
- 12 LEU 12 LEU 24 -0.53312
- 13 LEU 12 LEU 54 -0.36520
- 14 GLY 13 VAL 53 -0.84722
- 15 ILE 14 ILE 51 -0.35758
- 16 ILE 14 HIS 52 -0.74274
- 17 GLU 15 VAL 20 -0.68121
- 18 THR 16 GLY 18 -1.12739
- 19 THR 16 LEU 220 -0.36637
- 20 GLY 19 ARG 60 -0.49858
- 21 VAL 20 LYS 59 -0.52847
- 22 VAL 20 ARG 60 -0.76116
- 23 ALA 26 ASN 28 -0.53900
- 24 PRO 32 ILE 91 -0.41289
- 25 THR 33 ASP 90 -0.61075
- 26 LYS 34 PHE 89 -0.44396
- 27 HIS 35 THR 88 -0.49468
- 28 SER 36 VAL 87 -0.84084
- 29 PHE 39 GLN 84 -0.33948
- 30 PHE 39 ARG 219 -0.66073
- 31 THR 41 ARG 80 -0.32819
- 32 ALA 42 ARG 80 -0.45907
- 33 GLU 43 PRO 79 -1.51619
- 34 ASP 44 ALA 78 -0.34404
- 35 SER 47 ASP 73 -0.47591
- 36 SER 47 GLY 74 -0.44013
- 37 ALA 48 ASN 71 -0.54721
- 38 ALA 48 LEU 72 -0.60664
- 39 VAL 49 ASN 71 -0.44101
- 40 VAL 49 LEU 222 -0.31167
- 41 VAL 49 THR 223 -1.01877
- 42 SER 50 PHE 70 -0.45264
- 43 ILE 51 GLN 69 -0.46058
- 44 HIS 52 GLY 68 -0.67817
- 45 VAL 53 SER 66 -0.72864
- 46 LEU 54 ASN 64 -0.42593
- 47 LEU 54 LYS 65 -0.66738
- 48 ARG 60 ALA 62 -1.14066
- 49 ALA 61 ASP 63 -0.97296
- 50 PRO 79 GLY 81 -0.56305
- 51 ILE 85 ALA 101 -0.33620
- 52 GLU 86 ALA 101 -0.46272
- 53 PHE 89 HIS 98 -0.54081
- 54 ASP 90 LEU 97 -0.66489
- 55 ILE 91 GLY 95 -0.46023
- 56 ILE 91 ILE 96 -0.43575
- 57 ASP 92 ASP 94 -1.17911
- 58 ILE 96 ILE 114 -0.34838
- 59 LEU 97 THR 113 -0.52096
- 60 HIS 98 ILE 112 -0.52809
- 61 VAL 99 LYS 111 -0.55790
- 62 SER 100 GLU 109 -0.30676
- 63 SER 100 GLN 110 -0.54944
- 64 ALA 101 GLU 109 -0.38229
- 65 LYS 102 GLY 107 -0.85201
- 66 LYS 102 LYS 108 -0.75257
- 67 ASP 103 ASN 105 -0.96466
- 68 ASP 103 SER 106 -0.41134
- 69 LYS 115 SER 117 -1.05004
- 70 LEU 120 GLU 124 -0.46830
- 71 ASN 121 ASP 123 -1.39090
- 72 ASN 121 GLU 124 -1.09563
- 73 GLU 122 GLU 124 -3.13744
- 74 GLU 122 ILE 125 -0.37624
- 75 GLU 124 GLN 126 -0.82106
- 76 GLU 124 LYS 127 -0.56997
- 77 ILE 125 LYS 127 -2.09986
- 78 ILE 125 MET 128 -0.46478
- 79 GLN 126 MET 128 -1.64859
- 80 GLN 126 VAL 129 -1.01699
- 81 LYS 127 VAL 129 -1.18041
- 82 LYS 127 ARG 130 -0.50890
- 83 MET 128 ARG 130 -0.71578
- 84 MET 128 ASP 131 -0.38511
- 85 VAL 129 ASP 131 -1.02728
- 86 ASP 131 GLU 133 -1.02442
- 87 ASP 131 ALA 134 -0.44357
- 88 ALA 132 ALA 134 -1.02732
- 89 ALA 132 ASN 135 -0.91260
- 90 GLU 133 ASN 135 -3.47168
- 91 ASN 135 GLU 137 -0.76264
- 92 ASN 135 ALA 138 -0.36108
- 93 ALA 136 ALA 138 -1.02637
- 94 ALA 136 ASP 139 -0.67831
- 95 GLU 137 ASP 139 -3.77794
- 96 GLU 137 ARG 140 -1.11706
- 97 ALA 138 ARG 140 -0.97348
- 98 ALA 138 LYS 141 -0.61005
- 99 ASP 139 LYS 141 -1.24350
-100 LYS 141 GLU 143 -1.08593
-101 LYS 141 GLU 144 -0.42694
-102 PHE 142 GLU 144 -0.89772
-103 PHE 142 LEU 145 -0.54942
-104 GLU 143 LEU 145 -2.32651
-105 GLU 143 VAL 146 -0.68925
-106 GLU 144 VAL 146 -0.76526
-107 GLU 144 GLN 147 -0.46048
-108 LEU 145 GLN 147 -1.35562
-109 GLN 147 ARG 149 -0.81179
-110 GLN 147 ASN 150 -0.47383
-111 THR 148 ASN 150 -1.19687
-112 THR 148 GLN 151 -0.64526
-113 ARG 149 GLN 151 -5.21531
-114 ARG 149 GLY 152 -1.28421
-115 ASN 150 GLY 152 -0.90465
-116 GLN 151 ASP 153 -0.79518
-117 GLN 151 HIS 154 -0.34776
-118 GLY 152 HIS 154 -1.33631
-119 GLY 152 LEU 155 -0.58425
-120 ASP 153 LEU 155 -1.16173
-121 ASP 153 LEU 156 -0.48949
-122 HIS 154 LEU 156 -0.83402
-123 HIS 154 HIS 157 -0.43881
-124 LEU 155 HIS 157 -0.81435
-125 LEU 155 SER 158 -0.47994
-126 LEU 156 SER 158 -0.98021
-127 LEU 156 THR 159 -0.58247
-128 HIS 157 THR 159 -0.96050
-129 THR 159 LYS 161 -0.88694
-130 THR 159 GLN 162 -0.32062
-131 ARG 160 GLN 162 -0.50710
-132 LYS 161 VAL 163 -1.10096
-133 VAL 163 GLU 165 -0.96077
-134 VAL 163 ALA 166 -0.53537
-135 GLU 164 ALA 166 -3.55774
-136 ALA 166 ASP 168 -0.89693
-137 ALA 166 LYS 169 -0.45210
-138 GLY 167 LYS 169 -0.73031
-139 PRO 171 ASP 173 -1.08416
-140 PRO 171 ASP 174 -0.49020
-141 ALA 172 ASP 174 -1.03377
-142 ALA 172 LYS 175 -0.36943
-143 ASP 173 LYS 175 -0.72472
-144 ASP 174 THR 176 -0.93782
-145 LYS 175 ALA 177 -0.64895
-146 LYS 175 ILE 178 -0.35664
-147 THR 176 ILE 178 -0.88691
-148 THR 176 GLU 179 -0.43953
-149 ALA 177 GLU 179 -1.17033
-150 ALA 177 SER 180 -0.59153
-151 ILE 178 SER 180 -1.32486
-152 ILE 178 ALA 181 -0.63727
-153 GLU 179 ALA 181 -0.99318
-154 GLU 179 LEU 182 -0.39911
-155 SER 180 LEU 182 -1.02998
-156 SER 180 THR 183 -0.41302
-157 ALA 181 THR 183 -1.16587
-158 ALA 181 ALA 184 -0.52145
-159 LEU 182 ALA 184 -1.10046
-160 LEU 182 LEU 185 -0.49062
-161 THR 183 LEU 185 -1.08907
-162 THR 183 GLU 186 -0.40796
-163 ALA 184 GLU 186 -1.04416
-164 ALA 184 THR 187 -0.45680
-165 LEU 185 THR 187 -1.08469
-166 LEU 185 ALA 188 -0.40916
-167 GLU 186 ALA 188 -0.85593
-168 GLU 186 LEU 189 -0.33454
-169 THR 187 LEU 189 -1.17496
-170 ALA 188 LYS 190 -0.95580
-171 ASP 193 ALA 195 -1.06599
-172 ASP 193 ALA 196 -0.35039
-173 LYS 194 ALA 196 -0.79218
-174 LYS 194 ILE 197 -0.48696
-175 ALA 195 ILE 197 -1.39013
-176 ALA 195 GLU 198 -0.80047
-177 ALA 196 GLU 198 -1.40661
-178 ILE 197 ALA 199 -0.56053
-179 GLU 198 LYS 200 -0.68448
-180 GLU 198 MET 201 -0.38075
-181 ALA 199 MET 201 -1.19924
-182 ALA 199 GLN 202 -0.68311
-183 LYS 200 GLN 202 -2.36835
-184 LYS 200 GLU 203 -0.76062
-185 MET 201 GLU 203 -0.94396
-186 MET 201 LEU 204 -0.41605
-187 GLN 202 LEU 204 -0.98352
-188 GLN 202 ALA 205 -0.50719
-189 GLU 203 ALA 205 -1.13757
-190 GLU 203 GLN 206 -0.42931
-191 LEU 204 GLN 206 -1.06018
-192 LEU 204 VAL 207 -0.42848
-193 ALA 205 VAL 207 -0.64917
-194 SER 208 LYS 210 -0.85199
-195 SER 208 LEU 211 -0.33250
-196 GLN 209 LEU 211 -0.74618
-197 GLN 209 MET 212 -0.37208
-198 LYS 210 MET 212 -1.34993
-199 LYS 210 GLU 213 -0.52409
-200 LEU 211 GLU 213 -1.25555
-201 LEU 211 ILE 214 -0.62802
-202 MET 212 ILE 214 -1.13372
-203 MET 212 ALA 215 -0.46112
-204 GLU 213 ALA 215 -0.78689
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.71741
- 2 VAL 7 ASN 28 -0.63947
- 3 PRO 9 LYS 27 -0.39695
- 4 LEU 10 ALA 26 -0.45229
- 5 LEU 10 GLY 56 -0.50715
- 6 SER 11 ILE 25 -0.56542
- 7 SER 11 GLN 55 -1.62489
- 8 LEU 12 THR 23 -0.61944
- 9 LEU 12 LEU 54 -0.36520
- 10 GLY 13 VAL 53 -0.84722
- 11 ILE 14 HIS 52 -0.74274
- 12 GLU 15 VAL 20 -0.68121
- 13 THR 16 GLY 18 -1.12739
- 14 THR 16 LEU 220 -0.36637
- 15 VAL 20 ARG 60 -0.76116
- 16 ALA 26 ASN 28 -0.53900
- 17 PRO 32 ILE 91 -0.41289
- 18 THR 33 ASP 90 -0.61075
- 19 LYS 34 PHE 89 -0.44396
- 20 HIS 35 THR 88 -0.49468
- 21 SER 36 VAL 87 -0.84084
- 22 PHE 39 GLN 84 -0.33948
- 23 PHE 39 ARG 219 -0.66073
- 24 ALA 42 ARG 80 -0.45907
- 25 GLU 43 PRO 79 -1.51619
- 26 ASP 44 ALA 78 -0.34404
- 27 SER 47 ASP 73 -0.47591
- 28 ALA 48 LEU 72 -0.60664
- 29 VAL 49 ASN 71 -0.44101
- 30 VAL 49 THR 223 -1.01877
- 31 SER 50 PHE 70 -0.45264
- 32 ILE 51 GLN 69 -0.46058
- 33 HIS 52 GLY 68 -0.67817
- 34 VAL 53 SER 66 -0.72864
- 35 LEU 54 LYS 65 -0.66738
- 36 ARG 60 ALA 62 -1.14066
- 37 ALA 61 ASP 63 -0.97296
- 38 PRO 79 GLY 81 -0.56305
- 39 GLU 86 ALA 101 -0.46272
- 40 PHE 89 HIS 98 -0.54081
- 41 ASP 90 LEU 97 -0.66489
- 42 ILE 91 GLY 95 -0.46023
- 43 ASP 92 ASP 94 -1.17911
- 44 ILE 96 ILE 114 -0.34838
- 45 LEU 97 THR 113 -0.52096
- 46 HIS 98 ILE 112 -0.52809
- 47 VAL 99 LYS 111 -0.55790
- 48 SER 100 GLN 110 -0.54944
- 49 ALA 101 GLU 109 -0.38229
- 50 LYS 102 GLY 107 -0.85201
- 51 ASP 103 ASN 105 -0.96466
- 52 ASP 103 SER 106 -0.41134
- 53 LYS 115 SER 117 -1.05004
- 54 LEU 120 GLU 124 -0.46830
- 55 ASN 121 ASP 123 -1.39090
- 56 ASN 121 GLU 124 -1.09563
- 57 GLU 122 GLU 124 -3.13744
- 58 GLU 122 ILE 125 -0.37624
- 59 GLU 124 GLN 126 -0.82106
- 60 GLU 124 LYS 127 -0.56997
- 61 ILE 125 LYS 127 -2.09986
- 62 ILE 125 MET 128 -0.46478
- 63 GLN 126 MET 128 -1.64859
- 64 GLN 126 VAL 129 -1.01699
- 65 LYS 127 VAL 129 -1.18041
- 66 LYS 127 ARG 130 -0.50890
- 67 MET 128 ARG 130 -0.71578
- 68 MET 128 ASP 131 -0.38511
- 69 VAL 129 ASP 131 -1.02728
- 70 ASP 131 GLU 133 -1.02442
- 71 ASP 131 ALA 134 -0.44357
- 72 ALA 132 ALA 134 -1.02732
- 73 ALA 132 ASN 135 -0.91260
- 74 GLU 133 ASN 135 -3.47168
- 75 ASN 135 GLU 137 -0.76264
- 76 ASN 135 ALA 138 -0.36108
- 77 ALA 136 ALA 138 -1.02637
- 78 ALA 136 ASP 139 -0.67831
- 79 GLU 137 ASP 139 -3.77794
- 80 GLU 137 ARG 140 -1.11706
- 81 ALA 138 ARG 140 -0.97348
- 82 ALA 138 LYS 141 -0.61005
- 83 ASP 139 LYS 141 -1.24350
- 84 LYS 141 GLU 143 -1.08593
- 85 LYS 141 GLU 144 -0.42694
- 86 PHE 142 GLU 144 -0.89772
- 87 PHE 142 LEU 145 -0.54942
- 88 GLU 143 LEU 145 -2.32651
- 89 GLU 143 VAL 146 -0.68925
- 90 GLU 144 VAL 146 -0.76526
- 91 GLU 144 GLN 147 -0.46048
- 92 LEU 145 GLN 147 -1.35562
- 93 GLN 147 ARG 149 -0.81179
- 94 GLN 147 ASN 150 -0.47383
- 95 THR 148 ASN 150 -1.19687
- 96 THR 148 GLN 151 -0.64526
- 97 ARG 149 GLN 151 -5.21531
- 98 ARG 149 GLY 152 -1.28421
- 99 ASN 150 GLY 152 -0.90465
-100 GLN 151 ASP 153 -0.79518
-101 GLN 151 HIS 154 -0.34776
-102 GLY 152 HIS 154 -1.33631
-103 GLY 152 LEU 155 -0.58425
-104 ASP 153 LEU 155 -1.16173
-105 ASP 153 LEU 156 -0.48949
-106 HIS 154 LEU 156 -0.83402
-107 HIS 154 HIS 157 -0.43881
-108 LEU 155 HIS 157 -0.81435
-109 LEU 155 SER 158 -0.47994
-110 LEU 156 SER 158 -0.98021
-111 LEU 156 THR 159 -0.58247
-112 HIS 157 THR 159 -0.96050
-113 THR 159 LYS 161 -0.88694
-114 THR 159 GLN 162 -0.32062
-115 ARG 160 GLN 162 -0.50710
-116 LYS 161 VAL 163 -1.10096
-117 VAL 163 GLU 165 -0.96077
-118 VAL 163 ALA 166 -0.53537
-119 GLU 164 ALA 166 -3.55774
-120 ALA 166 ASP 168 -0.89693
-121 ALA 166 LYS 169 -0.45210
-122 GLY 167 LYS 169 -0.73031
-123 PRO 171 ASP 173 -1.08416
-124 PRO 171 ASP 174 -0.49020
-125 ALA 172 ASP 174 -1.03377
-126 ALA 172 LYS 175 -0.36943
-127 ASP 173 LYS 175 -0.72472
-128 ASP 174 THR 176 -0.93782
-129 LYS 175 ALA 177 -0.64895
-130 LYS 175 ILE 178 -0.35664
-131 THR 176 ILE 178 -0.88691
-132 THR 176 GLU 179 -0.43953
-133 ALA 177 GLU 179 -1.17033
-134 ALA 177 SER 180 -0.59153
-135 ILE 178 SER 180 -1.32486
-136 ILE 178 ALA 181 -0.63727
-137 GLU 179 ALA 181 -0.99318
-138 GLU 179 LEU 182 -0.39911
-139 SER 180 LEU 182 -1.02998
-140 SER 180 THR 183 -0.41302
-141 ALA 181 THR 183 -1.16587
-142 ALA 181 ALA 184 -0.52145
-143 LEU 182 ALA 184 -1.10046
-144 LEU 182 LEU 185 -0.49062
-145 THR 183 LEU 185 -1.08907
-146 THR 183 GLU 186 -0.40796
-147 ALA 184 GLU 186 -1.04416
-148 ALA 184 THR 187 -0.45680
-149 LEU 185 THR 187 -1.08469
-150 LEU 185 ALA 188 -0.40916
-151 GLU 186 ALA 188 -0.85593
-152 GLU 186 LEU 189 -0.33454
-153 THR 187 LEU 189 -1.17496
-154 ALA 188 LYS 190 -0.95580
-155 ASP 193 ALA 195 -1.06599
-156 ASP 193 ALA 196 -0.35039
-157 LYS 194 ALA 196 -0.79218
-158 LYS 194 ILE 197 -0.48696
-159 ALA 195 ILE 197 -1.39013
-160 ALA 195 GLU 198 -0.80047
-161 ALA 196 GLU 198 -1.40661
-162 ILE 197 ALA 199 -0.56053
-163 GLU 198 LYS 200 -0.68448
-164 GLU 198 MET 201 -0.38075
-165 ALA 199 MET 201 -1.19924
-166 ALA 199 GLN 202 -0.68311
-167 LYS 200 GLN 202 -2.36835
-168 LYS 200 GLU 203 -0.76062
-169 MET 201 GLU 203 -0.94396
-170 MET 201 LEU 204 -0.41605
-171 GLN 202 LEU 204 -0.98352
-172 GLN 202 ALA 205 -0.50719
-173 GLU 203 ALA 205 -1.13757
-174 GLU 203 GLN 206 -0.42931
-175 LEU 204 GLN 206 -1.06018
-176 LEU 204 VAL 207 -0.42848
-177 ALA 205 VAL 207 -0.64917
-178 SER 208 LYS 210 -0.85199
-179 SER 208 LEU 211 -0.33250
-180 GLN 209 LEU 211 -0.74618
-181 GLN 209 MET 212 -0.37208
-182 LYS 210 MET 212 -1.34993
-183 LYS 210 GLU 213 -0.52409
-184 LEU 211 GLU 213 -1.25555
-185 LEU 211 ILE 214 -0.62802
-186 MET 212 ILE 214 -1.13372
-187 MET 212 ALA 215 -0.46112
-188 GLU 213 ALA 215 -0.78689
-Helix 1 123 131
-Helix 2 135 142
-Helix 3 150 159
-Helix 4 174 190
-Helix 5 193 199
-Helix 6 200 208
-Helix 7 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 14 56 51
-antiparallel beta 3 31 36 91 86
-antiparallel beta 4 41 44 80 77
-antiparallel beta 5 46 52 73 67
-antiparallel beta 6 95 101 114 108
- UNRES seq:
- beta 9 12 28 25
- beta 10 15 57 52
- beta 32 37 92 87
- beta 42 45 81 78
- beta 47 53 74 68
- beta 96 102 115 109
- helix 124 132
- helix 136 143
- helix 151 160
- helix 175 191
- helix 194 200
- helix 201 209
- helix 210 216
- roznica 0.430407907109100 1
- roznica 0.437368637749715 1
- roznica 0.444322377509469 1
- roznica 0.451267813853947 1
- roznica 0.458195599690067 1
- roznica 0.465091719095324 1
- roznica 0.471941905597843 1
- roznica 0.478733811678394 1
- roznica 0.485457064078494 1
- roznica 0.492102585042673 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 LEU 5 THR 30
- 3 ASP 6 THR 29
- 4 ASP 6 THR 30
- 5 VAL 7 PRO 9
- 6 VAL 7 LYS 27
- 7 VAL 7 ASN 28
- 8 VAL 7 THR 29
- 9 VAL 7 THR 30
- 10 THR 8 LEU 10
- 11 THR 8 LYS 27
- 12 THR 8 ASN 28
- 13 PRO 9 LYS 27
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 ILE 51
- 40 ILE 14 HIS 52
- 41 ILE 14 VAL 53
- 42 GLU 15 GLY 18
- 43 GLU 15 GLY 19
- 44 GLU 15 VAL 20
- 45 GLU 15 MET 21
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 MET 17 LEU 221
- 52 GLY 19 LYS 59
- 53 GLY 19 ARG 60
- 54 GLY 19 ALA 61
- 55 VAL 20 LYS 59
- 56 VAL 20 ARG 60
- 57 VAL 20 ALA 61
- 58 THR 23 ILE 25
- 59 ALA 26 ASN 28
- 60 LYS 27 THR 29
- 61 THR 30 PRO 32
- 62 ILE 31 ILE 91
- 63 ILE 31 ASP 92
- 64 PRO 32 ASP 90
- 65 PRO 32 ILE 91
- 66 THR 33 PHE 89
- 67 THR 33 ASP 90
- 68 LYS 34 THR 88
- 69 LYS 34 PHE 89
- 70 HIS 35 VAL 87
- 71 HIS 35 THR 88
- 72 SER 36 GLU 86
- 73 SER 36 VAL 87
- 74 GLN 37 GLU 86
- 75 VAL 38 GLN 84
- 76 VAL 38 ASN 218
- 77 VAL 38 ARG 219
- 78 PHE 39 PRO 83
- 79 PHE 39 GLN 84
- 80 PHE 39 ASN 218
- 81 PHE 39 ARG 219
- 82 PHE 39 LEU 220
- 83 SER 40 ALA 42
- 84 SER 40 ARG 80
- 85 SER 40 GLY 81
- 86 SER 40 MET 82
- 87 SER 40 PRO 83
- 88 SER 40 ARG 219
- 89 SER 40 LEU 220
- 90 THR 41 GLU 43
- 91 THR 41 ARG 80
- 92 THR 41 LEU 220
- 93 THR 41 LEU 221
- 94 ALA 42 PRO 79
- 95 ALA 42 ARG 80
- 96 GLU 43 ASN 45
- 97 GLU 43 ALA 78
- 98 GLU 43 PRO 79
- 99 GLU 43 ARG 80
-100 ASP 44 GLN 46
-101 ASP 44 PRO 77
-102 ASP 44 ALA 78
-103 ASP 44 PRO 79
-104 ASN 45 SER 47
-105 ASN 45 PRO 77
-106 GLN 46 ALA 48
-107 SER 47 LEU 72
-108 SER 47 ASP 73
-109 SER 47 GLY 74
-110 SER 47 ILE 75
-111 ALA 48 ASN 71
-112 ALA 48 LEU 72
-113 ALA 48 ASP 73
-114 ALA 48 THR 223
-115 VAL 49 PHE 70
-116 VAL 49 ASN 71
-117 VAL 49 LEU 222
-118 VAL 49 THR 223
-119 SER 50 GLN 69
-120 SER 50 PHE 70
-121 SER 50 ASN 71
-122 ILE 51 GLY 68
-123 ILE 51 GLN 69
-124 HIS 52 SER 66
-125 HIS 52 LEU 67
-126 HIS 52 GLY 68
-127 HIS 52 GLN 69
-128 VAL 53 LYS 65
-129 VAL 53 SER 66
-130 VAL 53 LEU 67
-131 LEU 54 ASN 64
-132 LEU 54 LYS 65
-133 LEU 54 SER 66
-134 GLN 55 ASN 64
-135 ARG 58 ARG 60
-136 LYS 59 ALA 61
-137 ARG 60 ALA 62
-138 ARG 60 ASP 63
-139 ALA 61 ASP 63
-140 ALA 62 ASN 64
-141 LYS 65 LEU 67
-142 SER 66 GLY 68
-143 LEU 72 GLY 74
-144 ASP 73 ILE 75
-145 ILE 75 PRO 77
-146 ALA 78 ARG 80
-147 PRO 79 GLY 81
-148 ARG 80 MET 82
-149 GLY 81 PRO 83
-150 PRO 83 ILE 85
-151 ILE 85 ALA 101
-152 ILE 85 LYS 102
-153 GLU 86 SER 100
-154 GLU 86 ALA 101
-155 VAL 87 SER 100
-156 THR 88 HIS 98
-157 THR 88 VAL 99
-158 PHE 89 LEU 97
-159 PHE 89 HIS 98
-160 ASP 90 ILE 96
-161 ASP 90 LEU 97
-162 ASP 90 HIS 98
-163 ILE 91 ALA 93
-164 ILE 91 ASP 94
-165 ILE 91 GLY 95
-166 ILE 91 ILE 96
-167 ILE 91 LEU 97
-168 ASP 92 ASP 94
-169 ASP 92 GLY 95
-170 ALA 93 GLY 95
-171 GLY 95 LYS 115
-172 ILE 96 THR 113
-173 ILE 96 ILE 114
-174 ILE 96 LYS 115
-175 LEU 97 ILE 112
-176 LEU 97 THR 113
-177 HIS 98 LYS 111
-178 HIS 98 ILE 112
-179 HIS 98 THR 113
-180 VAL 99 GLN 110
-181 VAL 99 LYS 111
-182 SER 100 GLU 109
-183 SER 100 GLN 110
-184 ALA 101 LYS 108
-185 ALA 101 GLU 109
-186 LYS 102 LYS 104
-187 LYS 102 ASN 105
-188 LYS 102 SER 106
-189 LYS 102 GLY 107
-190 LYS 102 LYS 108
-191 ASP 103 ASN 105
-192 ASP 103 SER 106
-193 ASP 103 GLY 107
-194 LYS 104 SER 106
-195 ASN 105 GLY 107
-196 SER 106 LYS 108
-197 ILE 114 ALA 116
-198 ILE 114 SER 117
-199 LYS 115 SER 117
-200 ALA 116 SER 118
-201 GLY 119 ASN 121
-202 LEU 120 GLU 122
-203 LEU 120 ASP 123
-204 LEU 120 GLU 124
-205 ASN 121 ASP 123
-206 ASN 121 GLU 124
-207 GLU 122 GLU 124
-208 GLU 122 ILE 125
-209 ASP 123 ILE 125
-210 ASP 123 GLN 126
-211 GLU 124 GLN 126
-212 GLU 124 LYS 127
-213 ILE 125 LYS 127
-214 ILE 125 MET 128
-215 ILE 125 VAL 129
-216 GLN 126 MET 128
-217 GLN 126 VAL 129
-218 GLN 126 ARG 130
-219 LYS 127 VAL 129
-220 LYS 127 ARG 130
-221 LYS 127 ASP 131
-222 MET 128 ARG 130
-223 MET 128 ASP 131
-224 VAL 129 ASP 131
-225 VAL 129 ALA 132
-226 ARG 130 ALA 132
-227 ARG 130 GLU 133
-228 ASP 131 GLU 133
-229 ASP 131 ALA 134
-230 ASP 131 ASN 135
-231 ALA 132 ALA 134
-232 ALA 132 ASN 135
-233 GLU 133 ASN 135
-234 GLU 133 ALA 136
-235 ALA 134 ALA 136
-236 ASN 135 GLU 137
-237 ASN 135 ALA 138
-238 ALA 136 ALA 138
-239 ALA 136 ASP 139
-240 ALA 136 ARG 140
-241 GLU 137 ASP 139
-242 GLU 137 ARG 140
-243 GLU 137 LYS 141
-244 ALA 138 ARG 140
-245 ALA 138 LYS 141
-246 ASP 139 LYS 141
-247 ASP 139 PHE 142
-248 ARG 140 PHE 142
-249 ARG 140 GLU 143
-250 LYS 141 GLU 143
-251 LYS 141 GLU 144
-252 PHE 142 GLU 144
-253 PHE 142 LEU 145
-254 PHE 142 VAL 146
-255 GLU 143 LEU 145
-256 GLU 143 VAL 146
-257 GLU 143 GLN 147
-258 GLU 144 VAL 146
-259 GLU 144 GLN 147
-260 LEU 145 GLN 147
-261 LEU 145 THR 148
-262 VAL 146 THR 148
-263 VAL 146 ARG 149
-264 VAL 146 ASN 150
-265 GLN 147 ARG 149
-266 GLN 147 ASN 150
-267 THR 148 ASN 150
-268 THR 148 GLN 151
-269 THR 148 GLY 152
-270 ARG 149 GLN 151
-271 ARG 149 GLY 152
-272 ARG 149 ASP 153
-273 ASN 150 GLY 152
-274 ASN 150 ASP 153
-275 GLN 151 ASP 153
-276 GLN 151 HIS 154
-277 GLY 152 HIS 154
-278 GLY 152 LEU 155
-279 GLY 152 LEU 156
-280 ASP 153 LEU 155
-281 ASP 153 LEU 156
-282 ASP 153 HIS 157
-283 HIS 154 LEU 156
-284 HIS 154 HIS 157
-285 HIS 154 SER 158
-286 LEU 155 HIS 157
-287 LEU 155 SER 158
-288 LEU 155 THR 159
-289 LEU 156 SER 158
-290 LEU 156 THR 159
-291 HIS 157 THR 159
-292 HIS 157 ARG 160
-293 SER 158 ARG 160
-294 SER 158 LYS 161
-295 SER 158 GLN 162
-296 THR 159 LYS 161
-297 THR 159 GLN 162
-298 ARG 160 GLN 162
-299 ARG 160 VAL 163
-300 LYS 161 VAL 163
-301 LYS 161 GLU 164
-302 GLN 162 GLU 164
-303 GLN 162 GLU 165
-304 VAL 163 GLU 165
-305 VAL 163 ALA 166
-306 GLU 164 ALA 166
-307 GLU 164 GLY 167
-308 GLU 165 GLY 167
-309 ALA 166 ASP 168
-310 ALA 166 LYS 169
-311 GLY 167 LYS 169
-312 ASP 168 LEU 170
-313 LEU 170 ALA 172
-314 LEU 170 ASP 174
-315 PRO 171 ASP 173
-316 PRO 171 ASP 174
-317 ALA 172 ASP 174
-318 ALA 172 LYS 175
-319 ASP 173 LYS 175
-320 ASP 173 THR 176
-321 ASP 174 THR 176
-322 ASP 174 ALA 177
-323 LYS 175 ALA 177
-324 LYS 175 ILE 178
-325 LYS 175 GLU 179
-326 THR 176 ILE 178
-327 THR 176 GLU 179
-328 ALA 177 GLU 179
-329 ALA 177 SER 180
-330 ALA 177 ALA 181
-331 ILE 178 SER 180
-332 ILE 178 ALA 181
-333 ILE 178 LEU 182
-334 GLU 179 ALA 181
-335 GLU 179 LEU 182
-336 SER 180 LEU 182
-337 SER 180 THR 183
-338 ALA 181 THR 183
-339 ALA 181 ALA 184
-340 ALA 181 LEU 185
-341 LEU 182 ALA 184
-342 LEU 182 LEU 185
-343 THR 183 LEU 185
-344 THR 183 GLU 186
-345 ALA 184 GLU 186
-346 ALA 184 THR 187
-347 LEU 185 THR 187
-348 LEU 185 ALA 188
-349 GLU 186 ALA 188
-350 GLU 186 LEU 189
-351 THR 187 LEU 189
-352 THR 187 LYS 190
-353 ALA 188 LYS 190
-354 LEU 189 GLY 191
-355 GLY 191 ASP 193
-356 GLU 192 LYS 194
-357 ASP 193 ALA 195
-358 ASP 193 ALA 196
-359 LYS 194 ALA 196
-360 LYS 194 ILE 197
-361 LYS 194 GLU 198
-362 ALA 195 ILE 197
-363 ALA 195 GLU 198
-364 ALA 196 GLU 198
-365 ALA 196 ALA 199
-366 ILE 197 ALA 199
-367 ILE 197 LYS 200
-368 GLU 198 LYS 200
-369 GLU 198 MET 201
-370 ALA 199 MET 201
-371 ALA 199 GLN 202
-372 ALA 199 GLU 203
-373 LYS 200 GLN 202
-374 LYS 200 GLU 203
-375 LYS 200 LEU 204
-376 MET 201 GLU 203
-377 MET 201 LEU 204
-378 MET 201 ALA 205
-379 GLN 202 LEU 204
-380 GLN 202 ALA 205
-381 GLU 203 ALA 205
-382 GLU 203 GLN 206
-383 LEU 204 GLN 206
-384 LEU 204 VAL 207
-385 ALA 205 VAL 207
-386 ALA 205 SER 208
-387 GLN 206 SER 208
-388 VAL 207 GLN 209
-389 SER 208 LYS 210
-390 SER 208 LEU 211
-391 GLN 209 LEU 211
-392 GLN 209 MET 212
-393 LYS 210 MET 212
-394 LYS 210 GLU 213
-395 LYS 210 ILE 214
-396 LEU 211 GLU 213
-397 LEU 211 ILE 214
-398 LEU 211 ALA 215
-399 MET 212 ILE 214
-400 MET 212 ALA 215
-401 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-
-GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104
-LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -228.150988609073
- VDW energy between peptide-group centers: 20.6974192548139
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.70494
- 2 VAL 7 ASN 28 -0.62478
- 3 VAL 7 THR 29 -0.58732
- 4 THR 8 LYS 27 -0.32284
- 5 PRO 9 LYS 27 -0.39039
- 6 LEU 10 ALA 26 -0.46940
- 7 LEU 10 GLN 55 -0.66309
- 8 LEU 10 GLY 56 -0.53617
- 9 SER 11 ILE 25 -0.59418
- 10 SER 11 GLN 55 -1.72235
- 11 LEU 12 THR 23 -0.55722
- 12 LEU 12 LEU 24 -0.46800
- 13 LEU 12 LEU 54 -0.41202
- 14 GLY 13 MET 21 -0.32866
- 15 GLY 13 THR 22 -0.30558
- 16 GLY 13 VAL 53 -0.72914
- 17 ILE 14 HIS 52 -0.56197
- 18 GLU 15 GLY 19 -0.30690
- 19 GLU 15 VAL 20 -0.77689
- 20 THR 16 GLY 18 -1.56602
- 21 GLY 19 ARG 60 -0.50490
- 22 VAL 20 LYS 59 -0.52148
- 23 VAL 20 ARG 60 -0.72296
- 24 ALA 26 ASN 28 -0.54762
- 25 PRO 32 ILE 91 -0.40937
- 26 THR 33 ASP 90 -0.58942
- 27 LYS 34 PHE 89 -0.41019
- 28 HIS 35 THR 88 -0.49013
- 29 SER 36 VAL 87 -0.86168
- 30 PHE 39 ARG 219 -0.69675
- 31 THR 41 ARG 80 -0.31830
- 32 ALA 42 ARG 80 -0.51197
- 33 GLU 43 PRO 79 -1.77353
- 34 ASP 44 ALA 78 -0.33420
- 35 SER 47 ASP 73 -0.45284
- 36 SER 47 GLY 74 -0.47225
- 37 ALA 48 ASN 71 -0.48680
- 38 ALA 48 LEU 72 -0.75568
- 39 VAL 49 ASN 71 -0.47337
- 40 VAL 49 THR 223 -0.96264
- 41 SER 50 PHE 70 -0.48917
- 42 ILE 51 GLN 69 -0.49526
- 43 HIS 52 GLY 68 -0.74266
- 44 VAL 53 SER 66 -0.86971
- 45 LEU 54 ASN 64 -0.42107
- 46 LEU 54 LYS 65 -0.66869
- 47 ARG 60 ALA 62 -1.16253
- 48 ALA 61 ASP 63 -0.97724
- 49 PRO 79 GLY 81 -0.56996
- 50 ILE 85 ALA 101 -0.49091
- 51 GLU 86 ALA 101 -0.47173
- 52 PHE 89 HIS 98 -0.53932
- 53 ASP 90 LEU 97 -0.66286
- 54 ILE 91 GLY 95 -0.46147
- 55 ILE 91 ILE 96 -0.43585
- 56 ASP 92 ASP 94 -1.20485
- 57 ILE 96 ILE 114 -0.33237
- 58 LEU 97 THR 113 -0.52665
- 59 HIS 98 ILE 112 -0.52666
- 60 VAL 99 LYS 111 -0.59848
- 61 SER 100 GLU 109 -0.35815
- 62 SER 100 GLN 110 -0.59148
- 63 ALA 101 GLU 109 -0.35323
- 64 LYS 102 GLY 107 -0.93566
- 65 LYS 102 LYS 108 -0.63633
- 66 ASP 103 ASN 105 -0.82244
- 67 ASP 103 SER 106 -0.35023
- 68 LYS 115 SER 117 -1.07291
- 69 LEU 120 GLU 124 -0.49573
- 70 ASN 121 ASP 123 -1.46695
- 71 ASN 121 GLU 124 -1.26798
- 72 GLU 122 GLU 124 -3.75722
- 73 GLU 122 ILE 125 -0.38122
- 74 GLU 124 GLN 126 -0.72216
- 75 GLU 124 LYS 127 -0.53660
- 76 ILE 125 LYS 127 -2.23920
- 77 ILE 125 MET 128 -0.42550
- 78 GLN 126 MET 128 -1.89975
- 79 GLN 126 VAL 129 -1.15753
- 80 LYS 127 VAL 129 -1.16749
- 81 LYS 127 ARG 130 -0.52894
- 82 MET 128 ARG 130 -0.74977
- 83 MET 128 ASP 131 -0.41533
- 84 VAL 129 ASP 131 -1.05392
- 85 ASP 131 GLU 133 -0.92929
- 86 ASP 131 ALA 134 -0.41579
- 87 ALA 132 ALA 134 -0.99417
- 88 ALA 132 ASN 135 -0.98972
- 89 GLU 133 ASN 135 -4.46545
- 90 ASN 135 GLU 137 -0.70795
- 91 ASN 135 ALA 138 -0.34565
- 92 ALA 136 ALA 138 -1.06779
- 93 ALA 136 ASP 139 -0.66638
- 94 GLU 137 ASP 139 -4.57457
- 95 GLU 137 ARG 140 -1.28295
- 96 ALA 138 ARG 140 -1.06408
- 97 ALA 138 LYS 141 -0.65487
- 98 ASP 139 LYS 141 -1.24804
- 99 LYS 141 GLU 143 -1.02638
-100 LYS 141 GLU 144 -0.41699
-101 PHE 142 GLU 144 -0.89092
-102 PHE 142 LEU 145 -0.52048
-103 GLU 143 LEU 145 -2.73319
-104 GLU 143 VAL 146 -0.71867
-105 GLU 144 VAL 146 -0.70159
-106 GLU 144 GLN 147 -0.45056
-107 LEU 145 GLN 147 -1.42069
-108 GLN 147 ARG 149 -0.76226
-109 GLN 147 ASN 150 -0.46793
-110 THR 148 ASN 150 -1.21694
-111 THR 148 GLN 151 -0.54770
-112 ARG 149 GLN 151 -7.08673
-113 ARG 149 GLY 152 -1.40689
-114 ASN 150 GLY 152 -0.90223
-115 GLN 151 ASP 153 -0.80949
-116 GLN 151 HIS 154 -0.34807
-117 GLY 152 HIS 154 -1.53012
-118 GLY 152 LEU 155 -0.60537
-119 ASP 153 LEU 155 -1.19177
-120 ASP 153 LEU 156 -0.48824
-121 HIS 154 LEU 156 -0.83149
-122 HIS 154 HIS 157 -0.43647
-123 LEU 155 HIS 157 -0.85119
-124 LEU 155 SER 158 -0.50214
-125 LEU 156 SER 158 -1.04183
-126 LEU 156 THR 159 -0.62249
-127 HIS 157 THR 159 -0.96109
-128 THR 159 LYS 161 -0.85722
-129 THR 159 GLN 162 -0.30319
-130 LYS 161 VAL 163 -1.06348
-131 VAL 163 GLU 165 -0.83097
-132 VAL 163 ALA 166 -0.51945
-133 GLU 164 ALA 166 -4.13076
-134 ALA 166 ASP 168 -0.93438
-135 ALA 166 LYS 169 -0.47441
-136 GLY 167 LYS 169 -0.78581
-137 PRO 171 ASP 173 -1.16034
-138 PRO 171 ASP 174 -0.52234
-139 ALA 172 ASP 174 -1.09174
-140 ALA 172 LYS 175 -0.37491
-141 ASP 173 LYS 175 -0.75191
-142 ASP 174 THR 176 -0.94604
-143 LYS 175 ALA 177 -0.63523
-144 LYS 175 ILE 178 -0.35239
-145 THR 176 ILE 178 -0.95142
-146 THR 176 GLU 179 -0.46263
-147 ALA 177 GLU 179 -1.20597
-148 ALA 177 SER 180 -0.62238
-149 ILE 178 SER 180 -1.41336
-150 ILE 178 ALA 181 -0.63562
-151 GLU 179 ALA 181 -0.95530
-152 GLU 179 LEU 182 -0.39147
-153 SER 180 LEU 182 -1.04906
-154 SER 180 THR 183 -0.40616
-155 ALA 181 THR 183 -1.20751
-156 ALA 181 ALA 184 -0.51903
-157 LEU 182 ALA 184 -1.09902
-158 LEU 182 LEU 185 -0.49164
-159 THR 183 LEU 185 -1.12898
-160 THR 183 GLU 186 -0.41656
-161 ALA 184 GLU 186 -1.10380
-162 ALA 184 THR 187 -0.46924
-163 LEU 185 THR 187 -1.10281
-164 LEU 185 ALA 188 -0.40662
-165 GLU 186 ALA 188 -0.85017
-166 GLU 186 LEU 189 -0.33547
-167 THR 187 LEU 189 -1.22233
-168 ALA 188 LYS 190 -0.97383
-169 ASP 193 ALA 195 -1.07176
-170 ASP 193 ALA 196 -0.34372
-171 LYS 194 ALA 196 -0.77262
-172 LYS 194 ILE 197 -0.49131
-173 ALA 195 ILE 197 -1.49362
-174 ALA 195 GLU 198 -0.85288
-175 ALA 196 GLU 198 -1.43971
-176 ILE 197 ALA 199 -0.55710
-177 GLU 198 LYS 200 -0.65169
-178 GLU 198 MET 201 -0.37712
-179 ALA 199 MET 201 -1.36794
-180 ALA 199 GLN 202 -0.69923
-181 LYS 200 GLN 202 -2.70324
-182 LYS 200 GLU 203 -0.77557
-183 MET 201 GLU 203 -0.96179
-184 MET 201 LEU 204 -0.39557
-185 GLN 202 LEU 204 -1.00260
-186 GLN 202 ALA 205 -0.50501
-187 GLU 203 ALA 205 -1.14084
-188 GLU 203 GLN 206 -0.43641
-189 LEU 204 GLN 206 -1.13959
-190 LEU 204 VAL 207 -0.44090
-191 ALA 205 VAL 207 -0.67336
-192 SER 208 LYS 210 -0.85049
-193 SER 208 LEU 211 -0.31955
-194 GLN 209 LEU 211 -0.72615
-195 GLN 209 MET 212 -0.36356
-196 LYS 210 MET 212 -1.37547
-197 LYS 210 GLU 213 -0.53930
-198 LEU 211 GLU 213 -1.30691
-199 LEU 211 ILE 214 -0.65162
-200 MET 212 ILE 214 -1.14999
-201 MET 212 ALA 215 -0.45795
-202 GLU 213 ALA 215 -0.76408
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.70494
- 2 VAL 7 ASN 28 -0.62478
- 3 PRO 9 LYS 27 -0.39039
- 4 LEU 10 ALA 26 -0.46940
- 5 LEU 10 GLY 56 -0.53617
- 6 SER 11 ILE 25 -0.59418
- 7 SER 11 GLN 55 -1.72235
- 8 LEU 12 THR 23 -0.55722
- 9 LEU 12 LEU 54 -0.41202
- 10 GLY 13 MET 21 -0.32866
- 11 GLY 13 VAL 53 -0.72914
- 12 ILE 14 HIS 52 -0.56197
- 13 GLU 15 VAL 20 -0.77689
- 14 THR 16 GLY 18 -1.56602
- 15 VAL 20 ARG 60 -0.72296
- 16 ALA 26 ASN 28 -0.54762
- 17 PRO 32 ILE 91 -0.40937
- 18 THR 33 ASP 90 -0.58942
- 19 LYS 34 PHE 89 -0.41019
- 20 HIS 35 THR 88 -0.49013
- 21 SER 36 VAL 87 -0.86168
- 22 PHE 39 ARG 219 -0.69675
- 23 ALA 42 ARG 80 -0.51197
- 24 GLU 43 PRO 79 -1.77353
- 25 ASP 44 ALA 78 -0.33420
- 26 SER 47 GLY 74 -0.47225
- 27 ALA 48 LEU 72 -0.75568
- 28 VAL 49 ASN 71 -0.47337
- 29 VAL 49 THR 223 -0.96264
- 30 SER 50 PHE 70 -0.48917
- 31 ILE 51 GLN 69 -0.49526
- 32 HIS 52 GLY 68 -0.74266
- 33 VAL 53 SER 66 -0.86971
- 34 LEU 54 LYS 65 -0.66869
- 35 ARG 60 ALA 62 -1.16253
- 36 ALA 61 ASP 63 -0.97724
- 37 PRO 79 GLY 81 -0.56996
- 38 ILE 85 ALA 101 -0.49091
- 39 PHE 89 HIS 98 -0.53932
- 40 ASP 90 LEU 97 -0.66286
- 41 ILE 91 GLY 95 -0.46147
- 42 ASP 92 ASP 94 -1.20485
- 43 ILE 96 ILE 114 -0.33237
- 44 LEU 97 THR 113 -0.52665
- 45 HIS 98 ILE 112 -0.52666
- 46 VAL 99 LYS 111 -0.59848
- 47 SER 100 GLN 110 -0.59148
- 48 ALA 101 GLU 109 -0.35323
- 49 LYS 102 GLY 107 -0.93566
- 50 ASP 103 ASN 105 -0.82244
- 51 ASP 103 SER 106 -0.35023
- 52 LYS 115 SER 117 -1.07291
- 53 LEU 120 GLU 124 -0.49573
- 54 ASN 121 ASP 123 -1.46695
- 55 ASN 121 GLU 124 -1.26798
- 56 GLU 122 GLU 124 -3.75722
- 57 GLU 122 ILE 125 -0.38122
- 58 GLU 124 GLN 126 -0.72216
- 59 GLU 124 LYS 127 -0.53660
- 60 ILE 125 LYS 127 -2.23920
- 61 ILE 125 MET 128 -0.42550
- 62 GLN 126 MET 128 -1.89975
- 63 GLN 126 VAL 129 -1.15753
- 64 LYS 127 VAL 129 -1.16749
- 65 LYS 127 ARG 130 -0.52894
- 66 MET 128 ARG 130 -0.74977
- 67 MET 128 ASP 131 -0.41533
- 68 VAL 129 ASP 131 -1.05392
- 69 ASP 131 GLU 133 -0.92929
- 70 ASP 131 ALA 134 -0.41579
- 71 ALA 132 ALA 134 -0.99417
- 72 ALA 132 ASN 135 -0.98972
- 73 GLU 133 ASN 135 -4.46545
- 74 ASN 135 GLU 137 -0.70795
- 75 ASN 135 ALA 138 -0.34565
- 76 ALA 136 ALA 138 -1.06779
- 77 ALA 136 ASP 139 -0.66638
- 78 GLU 137 ASP 139 -4.57457
- 79 GLU 137 ARG 140 -1.28295
- 80 ALA 138 ARG 140 -1.06408
- 81 ALA 138 LYS 141 -0.65487
- 82 ASP 139 LYS 141 -1.24804
- 83 LYS 141 GLU 143 -1.02638
- 84 LYS 141 GLU 144 -0.41699
- 85 PHE 142 GLU 144 -0.89092
- 86 PHE 142 LEU 145 -0.52048
- 87 GLU 143 LEU 145 -2.73319
- 88 GLU 143 VAL 146 -0.71867
- 89 GLU 144 VAL 146 -0.70159
- 90 GLU 144 GLN 147 -0.45056
- 91 LEU 145 GLN 147 -1.42069
- 92 GLN 147 ARG 149 -0.76226
- 93 GLN 147 ASN 150 -0.46793
- 94 THR 148 ASN 150 -1.21694
- 95 THR 148 GLN 151 -0.54770
- 96 ARG 149 GLN 151 -7.08673
- 97 ARG 149 GLY 152 -1.40689
- 98 ASN 150 GLY 152 -0.90223
- 99 GLN 151 ASP 153 -0.80949
-100 GLN 151 HIS 154 -0.34807
-101 GLY 152 HIS 154 -1.53012
-102 GLY 152 LEU 155 -0.60537
-103 ASP 153 LEU 155 -1.19177
-104 ASP 153 LEU 156 -0.48824
-105 HIS 154 LEU 156 -0.83149
-106 HIS 154 HIS 157 -0.43647
-107 LEU 155 HIS 157 -0.85119
-108 LEU 155 SER 158 -0.50214
-109 LEU 156 SER 158 -1.04183
-110 LEU 156 THR 159 -0.62249
-111 HIS 157 THR 159 -0.96109
-112 THR 159 LYS 161 -0.85722
-113 THR 159 GLN 162 -0.30319
-114 LYS 161 VAL 163 -1.06348
-115 VAL 163 GLU 165 -0.83097
-116 VAL 163 ALA 166 -0.51945
-117 GLU 164 ALA 166 -4.13076
-118 ALA 166 ASP 168 -0.93438
-119 ALA 166 LYS 169 -0.47441
-120 GLY 167 LYS 169 -0.78581
-121 PRO 171 ASP 173 -1.16034
-122 PRO 171 ASP 174 -0.52234
-123 ALA 172 ASP 174 -1.09174
-124 ALA 172 LYS 175 -0.37491
-125 ASP 173 LYS 175 -0.75191
-126 ASP 174 THR 176 -0.94604
-127 LYS 175 ALA 177 -0.63523
-128 LYS 175 ILE 178 -0.35239
-129 THR 176 ILE 178 -0.95142
-130 THR 176 GLU 179 -0.46263
-131 ALA 177 GLU 179 -1.20597
-132 ALA 177 SER 180 -0.62238
-133 ILE 178 SER 180 -1.41336
-134 ILE 178 ALA 181 -0.63562
-135 GLU 179 ALA 181 -0.95530
-136 GLU 179 LEU 182 -0.39147
-137 SER 180 LEU 182 -1.04906
-138 SER 180 THR 183 -0.40616
-139 ALA 181 THR 183 -1.20751
-140 ALA 181 ALA 184 -0.51903
-141 LEU 182 ALA 184 -1.09902
-142 LEU 182 LEU 185 -0.49164
-143 THR 183 LEU 185 -1.12898
-144 THR 183 GLU 186 -0.41656
-145 ALA 184 GLU 186 -1.10380
-146 ALA 184 THR 187 -0.46924
-147 LEU 185 THR 187 -1.10281
-148 LEU 185 ALA 188 -0.40662
-149 GLU 186 ALA 188 -0.85017
-150 GLU 186 LEU 189 -0.33547
-151 THR 187 LEU 189 -1.22233
-152 ALA 188 LYS 190 -0.97383
-153 ASP 193 ALA 195 -1.07176
-154 ASP 193 ALA 196 -0.34372
-155 LYS 194 ALA 196 -0.77262
-156 LYS 194 ILE 197 -0.49131
-157 ALA 195 ILE 197 -1.49362
-158 ALA 195 GLU 198 -0.85288
-159 ALA 196 GLU 198 -1.43971
-160 ILE 197 ALA 199 -0.55710
-161 GLU 198 LYS 200 -0.65169
-162 GLU 198 MET 201 -0.37712
-163 ALA 199 MET 201 -1.36794
-164 ALA 199 GLN 202 -0.69923
-165 LYS 200 GLN 202 -2.70324
-166 LYS 200 GLU 203 -0.77557
-167 MET 201 GLU 203 -0.96179
-168 MET 201 LEU 204 -0.39557
-169 GLN 202 LEU 204 -1.00260
-170 GLN 202 ALA 205 -0.50501
-171 GLU 203 ALA 205 -1.14084
-172 GLU 203 GLN 206 -0.43641
-173 LEU 204 GLN 206 -1.13959
-174 LEU 204 VAL 207 -0.44090
-175 ALA 205 VAL 207 -0.67336
-176 SER 208 LYS 210 -0.85049
-177 SER 208 LEU 211 -0.31955
-178 GLN 209 LEU 211 -0.72615
-179 GLN 209 MET 212 -0.36356
-180 LYS 210 MET 212 -1.37547
-181 LYS 210 GLU 213 -0.53930
-182 LEU 211 GLU 213 -1.30691
-183 LEU 211 ILE 214 -0.65162
-184 MET 212 ILE 214 -1.14999
-185 MET 212 ALA 215 -0.45795
-186 GLU 213 ALA 215 -0.76408
-Helix 1 123 131
-Helix 2 140 146
-Helix 3 150 159
-Helix 4 174 190
-Helix 5 193 199
-Helix 6 200 208
-Helix 7 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 14 56 51
-antiparallel beta 3 31 36 91 86
-antiparallel beta 4 41 44 80 77
-antiparallel beta 5 47 52 72 67
-antiparallel beta 6 95 101 114 108
- UNRES seq:
- beta 9 12 28 25
- beta 10 15 57 52
- beta 32 37 92 87
- beta 42 45 81 78
- beta 48 53 73 68
- beta 96 102 115 109
- helix 124 132
- helix 141 147
- helix 151 160
- helix 175 191
- helix 194 200
- helix 201 209
- helix 210 216
- roznica 0.498660058259937 1
- roznica 0.505123513869563 1
- roznica 0.511485227841104 1
- roznica 0.517737567548568 1
- roznica 0.523872932571639 1
- roznica 0.529883883391028 1
- roznica 0.535763527977417 1
- roznica 0.541505904170736 1
- roznica 0.547106213383692 1
- roznica 0.552560931028431 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 LEU 5 THR 30
- 3 ASP 6 THR 29
- 4 ASP 6 THR 30
- 5 VAL 7 PRO 9
- 6 VAL 7 LYS 27
- 7 VAL 7 ASN 28
- 8 VAL 7 THR 29
- 9 VAL 7 THR 30
- 10 THR 8 LEU 10
- 11 THR 8 LYS 27
- 12 THR 8 ASN 28
- 13 PRO 9 LYS 27
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 ILE 51
- 40 ILE 14 HIS 52
- 41 ILE 14 VAL 53
- 42 GLU 15 GLY 18
- 43 GLU 15 GLY 19
- 44 GLU 15 VAL 20
- 45 GLU 15 MET 21
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 MET 17 LEU 221
- 52 GLY 19 LYS 59
- 53 GLY 19 ARG 60
- 54 GLY 19 ALA 61
- 55 VAL 20 LYS 59
- 56 VAL 20 ARG 60
- 57 VAL 20 ALA 61
- 58 THR 23 ILE 25
- 59 ALA 26 ASN 28
- 60 LYS 27 THR 29
- 61 THR 30 PRO 32
- 62 ILE 31 ILE 91
- 63 ILE 31 ASP 92
- 64 PRO 32 ASP 90
- 65 PRO 32 ILE 91
- 66 THR 33 PHE 89
- 67 THR 33 ASP 90
- 68 LYS 34 THR 88
- 69 LYS 34 PHE 89
- 70 HIS 35 VAL 87
- 71 HIS 35 THR 88
- 72 SER 36 GLU 86
- 73 SER 36 VAL 87
- 74 GLN 37 GLU 86
- 75 VAL 38 ASN 218
- 76 VAL 38 ARG 219
- 77 PHE 39 PRO 83
- 78 PHE 39 GLN 84
- 79 PHE 39 ASN 218
- 80 PHE 39 ARG 219
- 81 PHE 39 LEU 220
- 82 SER 40 ALA 42
- 83 SER 40 ARG 80
- 84 SER 40 GLY 81
- 85 SER 40 MET 82
- 86 SER 40 PRO 83
- 87 SER 40 ARG 219
- 88 SER 40 LEU 220
- 89 THR 41 GLU 43
- 90 THR 41 ARG 80
- 91 THR 41 LEU 220
- 92 THR 41 LEU 221
- 93 ALA 42 PRO 79
- 94 ALA 42 ARG 80
- 95 GLU 43 ASN 45
- 96 GLU 43 ALA 78
- 97 GLU 43 PRO 79
- 98 GLU 43 ARG 80
- 99 ASP 44 GLN 46
-100 ASP 44 PRO 77
-101 ASP 44 ALA 78
-102 ASP 44 PRO 79
-103 ASN 45 SER 47
-104 ASN 45 PRO 77
-105 GLN 46 ALA 48
-106 SER 47 ASP 73
-107 SER 47 GLY 74
-108 SER 47 ILE 75
-109 ALA 48 ASN 71
-110 ALA 48 LEU 72
-111 ALA 48 ASP 73
-112 VAL 49 PHE 70
-113 VAL 49 ASN 71
-114 VAL 49 LEU 222
-115 VAL 49 THR 223
-116 SER 50 GLN 69
-117 SER 50 PHE 70
-118 SER 50 ASN 71
-119 ILE 51 GLY 68
-120 ILE 51 GLN 69
-121 HIS 52 SER 66
-122 HIS 52 LEU 67
-123 HIS 52 GLY 68
-124 HIS 52 GLN 69
-125 VAL 53 LYS 65
-126 VAL 53 SER 66
-127 VAL 53 LEU 67
-128 LEU 54 ASN 64
-129 LEU 54 LYS 65
-130 LEU 54 SER 66
-131 GLN 55 ASN 64
-132 ARG 58 ARG 60
-133 LYS 59 ALA 61
-134 ARG 60 ALA 62
-135 ARG 60 ASP 63
-136 ALA 61 ASP 63
-137 ALA 62 ASN 64
-138 LYS 65 LEU 67
-139 SER 66 GLY 68
-140 LEU 72 GLY 74
-141 ASP 73 ILE 75
-142 ILE 75 PRO 77
-143 ALA 78 ARG 80
-144 PRO 79 GLY 81
-145 ARG 80 MET 82
-146 GLY 81 PRO 83
-147 PRO 83 ILE 85
-148 ILE 85 ALA 101
-149 ILE 85 LYS 102
-150 GLU 86 SER 100
-151 GLU 86 ALA 101
-152 THR 88 ASP 90
-153 THR 88 VAL 99
-154 PHE 89 LEU 97
-155 PHE 89 HIS 98
-156 ASP 90 ILE 96
-157 ASP 90 LEU 97
-158 ASP 90 HIS 98
-159 ILE 91 ALA 93
-160 ILE 91 ASP 94
-161 ILE 91 GLY 95
-162 ILE 91 ILE 96
-163 ILE 91 LEU 97
-164 ASP 92 ASP 94
-165 ASP 92 GLY 95
-166 ALA 93 GLY 95
-167 GLY 95 LYS 115
-168 ILE 96 THR 113
-169 ILE 96 ILE 114
-170 ILE 96 LYS 115
-171 LEU 97 ILE 112
-172 LEU 97 THR 113
-173 HIS 98 LYS 111
-174 HIS 98 ILE 112
-175 HIS 98 THR 113
-176 VAL 99 GLN 110
-177 VAL 99 LYS 111
-178 VAL 99 ILE 112
-179 SER 100 GLU 109
-180 SER 100 GLN 110
-181 ALA 101 LYS 108
-182 ALA 101 GLU 109
-183 LYS 102 LYS 104
-184 LYS 102 ASN 105
-185 LYS 102 SER 106
-186 LYS 102 GLY 107
-187 LYS 102 LYS 108
-188 ASP 103 ASN 105
-189 ASP 103 SER 106
-190 ASP 103 GLY 107
-191 LYS 104 SER 106
-192 ASN 105 GLY 107
-193 SER 106 LYS 108
-194 ILE 114 ALA 116
-195 ILE 114 SER 117
-196 LYS 115 SER 117
-197 ALA 116 SER 118
-198 GLY 119 ASN 121
-199 LEU 120 GLU 122
-200 LEU 120 ASP 123
-201 LEU 120 GLU 124
-202 ASN 121 ASP 123
-203 ASN 121 GLU 124
-204 GLU 122 GLU 124
-205 GLU 122 ILE 125
-206 ASP 123 ILE 125
-207 ASP 123 GLN 126
-208 GLU 124 GLN 126
-209 GLU 124 LYS 127
-210 ILE 125 LYS 127
-211 ILE 125 MET 128
-212 ILE 125 VAL 129
-213 GLN 126 MET 128
-214 GLN 126 VAL 129
-215 GLN 126 ARG 130
-216 LYS 127 VAL 129
-217 LYS 127 ARG 130
-218 LYS 127 ASP 131
-219 MET 128 ARG 130
-220 MET 128 ASP 131
-221 VAL 129 ASP 131
-222 VAL 129 ALA 132
-223 ARG 130 ALA 132
-224 ARG 130 GLU 133
-225 ASP 131 GLU 133
-226 ASP 131 ALA 134
-227 ASP 131 ASN 135
-228 ALA 132 ALA 134
-229 ALA 132 ASN 135
-230 GLU 133 ASN 135
-231 GLU 133 ALA 136
-232 ALA 134 ALA 136
-233 ASN 135 GLU 137
-234 ASN 135 ALA 138
-235 ALA 136 ALA 138
-236 ALA 136 ASP 139
-237 ALA 136 ARG 140
-238 GLU 137 ASP 139
-239 GLU 137 ARG 140
-240 GLU 137 LYS 141
-241 ALA 138 ARG 140
-242 ALA 138 LYS 141
-243 ASP 139 LYS 141
-244 ASP 139 PHE 142
-245 ARG 140 PHE 142
-246 ARG 140 GLU 143
-247 LYS 141 GLU 143
-248 LYS 141 GLU 144
-249 PHE 142 GLU 144
-250 PHE 142 LEU 145
-251 PHE 142 VAL 146
-252 GLU 143 LEU 145
-253 GLU 143 VAL 146
-254 GLU 143 GLN 147
-255 GLU 144 VAL 146
-256 GLU 144 GLN 147
-257 LEU 145 GLN 147
-258 LEU 145 THR 148
-259 VAL 146 THR 148
-260 VAL 146 ARG 149
-261 VAL 146 ASN 150
-262 GLN 147 ARG 149
-263 GLN 147 ASN 150
-264 THR 148 ASN 150
-265 THR 148 GLN 151
-266 ARG 149 GLN 151
-267 ARG 149 GLY 152
-268 ARG 149 ASP 153
-269 ASN 150 GLY 152
-270 ASN 150 ASP 153
-271 GLN 151 ASP 153
-272 GLN 151 HIS 154
-273 GLY 152 HIS 154
-274 GLY 152 LEU 155
-275 GLY 152 LEU 156
-276 ASP 153 LEU 155
-277 ASP 153 LEU 156
-278 ASP 153 HIS 157
-279 HIS 154 LEU 156
-280 HIS 154 HIS 157
-281 HIS 154 SER 158
-282 LEU 155 HIS 157
-283 LEU 155 SER 158
-284 LEU 155 THR 159
-285 LEU 156 SER 158
-286 LEU 156 THR 159
-287 HIS 157 THR 159
-288 HIS 157 ARG 160
-289 SER 158 ARG 160
-290 SER 158 LYS 161
-291 SER 158 GLN 162
-292 THR 159 LYS 161
-293 THR 159 GLN 162
-294 ARG 160 GLN 162
-295 ARG 160 VAL 163
-296 LYS 161 VAL 163
-297 LYS 161 GLU 164
-298 GLN 162 GLU 164
-299 GLN 162 GLU 165
-300 VAL 163 GLU 165
-301 VAL 163 ALA 166
-302 GLU 164 ALA 166
-303 GLU 164 GLY 167
-304 GLU 165 GLY 167
-305 ALA 166 ASP 168
-306 ALA 166 LYS 169
-307 GLY 167 LYS 169
-308 ASP 168 LEU 170
-309 LEU 170 ALA 172
-310 LEU 170 ASP 174
-311 PRO 171 ASP 173
-312 PRO 171 ASP 174
-313 PRO 171 LYS 175
-314 ALA 172 ASP 174
-315 ALA 172 LYS 175
-316 ASP 173 LYS 175
-317 ASP 173 THR 176
-318 ASP 174 THR 176
-319 ASP 174 ALA 177
-320 LYS 175 ALA 177
-321 LYS 175 ILE 178
-322 LYS 175 GLU 179
-323 THR 176 ILE 178
-324 THR 176 GLU 179
-325 THR 176 SER 180
-326 ALA 177 GLU 179
-327 ALA 177 SER 180
-328 ALA 177 ALA 181
-329 ILE 178 SER 180
-330 ILE 178 ALA 181
-331 ILE 178 LEU 182
-332 GLU 179 ALA 181
-333 GLU 179 LEU 182
-334 SER 180 LEU 182
-335 SER 180 THR 183
-336 ALA 181 THR 183
-337 ALA 181 ALA 184
-338 ALA 181 LEU 185
-339 LEU 182 ALA 184
-340 LEU 182 LEU 185
-341 THR 183 LEU 185
-342 THR 183 GLU 186
-343 ALA 184 GLU 186
-344 ALA 184 THR 187
-345 LEU 185 THR 187
-346 LEU 185 ALA 188
-347 GLU 186 ALA 188
-348 GLU 186 LEU 189
-349 THR 187 LEU 189
-350 THR 187 LYS 190
-351 ALA 188 LYS 190
-352 LEU 189 GLY 191
-353 GLY 191 ASP 193
-354 GLU 192 LYS 194
-355 ASP 193 ALA 195
-356 ASP 193 ALA 196
-357 LYS 194 ALA 196
-358 LYS 194 ILE 197
-359 LYS 194 GLU 198
-360 ALA 195 ILE 197
-361 ALA 195 GLU 198
-362 ALA 196 GLU 198
-363 ALA 196 ALA 199
-364 ILE 197 ALA 199
-365 ILE 197 LYS 200
-366 GLU 198 LYS 200
-367 GLU 198 MET 201
-368 ALA 199 MET 201
-369 ALA 199 GLN 202
-370 ALA 199 GLU 203
-371 LYS 200 GLN 202
-372 LYS 200 GLU 203
-373 LYS 200 LEU 204
-374 MET 201 GLU 203
-375 MET 201 LEU 204
-376 GLN 202 LEU 204
-377 GLN 202 ALA 205
-378 GLU 203 ALA 205
-379 GLU 203 GLN 206
-380 LEU 204 GLN 206
-381 LEU 204 VAL 207
-382 ALA 205 VAL 207
-383 ALA 205 SER 208
-384 GLN 206 SER 208
-385 VAL 207 GLN 209
-386 SER 208 LYS 210
-387 SER 208 LEU 211
-388 GLN 209 LEU 211
-389 GLN 209 MET 212
-390 LYS 210 MET 212
-391 LYS 210 GLU 213
-392 LYS 210 ILE 214
-393 LEU 211 GLU 213
-394 LEU 211 ILE 214
-395 LEU 211 ALA 215
-396 MET 212 ILE 214
-397 MET 212 ALA 215
-398 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-PHE 89 ASP 90 ILE 91 ASP 92
-LEU 97 ILE 96 GLY 95 ASP 94
-
-GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104
-LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -234.673299599949
- VDW energy between peptide-group centers: 97.4940933794622
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.67980
- 2 VAL 7 ASN 28 -0.60266
- 3 VAL 7 THR 29 -0.62202
- 4 THR 8 LYS 27 -0.31545
- 5 PRO 9 LYS 27 -0.38493
- 6 LEU 10 ALA 26 -0.48625
- 7 LEU 10 GLN 55 -0.69932
- 8 LEU 10 GLY 56 -0.54927
- 9 SER 11 ILE 25 -0.62912
- 10 SER 11 GLN 55 -1.76023
- 11 LEU 12 THR 23 -0.49997
- 12 LEU 12 LEU 24 -0.41303
- 13 LEU 12 LEU 54 -0.46361
- 14 GLY 13 MET 21 -0.33762
- 15 GLY 13 THR 22 -0.34974
- 16 GLY 13 VAL 53 -0.59050
- 17 ILE 14 HIS 52 -0.41603
- 18 GLU 15 GLY 19 -0.34403
- 19 GLU 15 VAL 20 -0.87906
- 20 THR 16 GLY 18 -2.17545
- 21 GLY 19 ARG 60 -0.51562
- 22 VAL 20 LYS 59 -0.51275
- 23 VAL 20 ARG 60 -0.68920
- 24 ALA 26 ASN 28 -0.56072
- 25 PRO 32 ILE 91 -0.41274
- 26 THR 33 ASP 90 -0.56462
- 27 LYS 34 THR 88 -0.32700
- 28 LYS 34 PHE 89 -0.37795
- 29 HIS 35 THR 88 -0.47749
- 30 SER 36 VAL 87 -0.84033
- 31 PHE 39 ARG 219 -0.74228
- 32 THR 41 ARG 80 -0.31145
- 33 ALA 42 ARG 80 -0.54224
- 34 GLU 43 PRO 79 -1.88208
- 35 ASP 44 ALA 78 -0.32540
- 36 SER 47 ASP 73 -0.39421
- 37 SER 47 GLY 74 -0.50864
- 38 ALA 48 ASN 71 -0.37083
- 39 ALA 48 LEU 72 -0.96529
- 40 VAL 49 ASN 71 -0.51476
- 41 VAL 49 THR 223 -0.84823
- 42 SER 50 PHE 70 -0.51211
- 43 ILE 51 GLN 69 -0.54052
- 44 HIS 52 GLY 68 -0.79686
- 45 VAL 53 SER 66 -1.03586
- 46 LEU 54 ASN 64 -0.41142
- 47 LEU 54 LYS 65 -0.66051
- 48 ARG 60 ALA 62 -1.16745
- 49 ALA 61 ASP 63 -0.97422
- 50 PRO 79 GLY 81 -0.57847
- 51 ILE 85 ALA 101 -0.70528
- 52 GLU 86 ALA 101 -0.45493
- 53 PHE 89 HIS 98 -0.53486
- 54 ASP 90 LEU 97 -0.66075
- 55 ILE 91 GLY 95 -0.45712
- 56 ILE 91 ILE 96 -0.43524
- 57 ASP 92 ASP 94 -1.21539
- 58 ILE 96 ILE 114 -0.31872
- 59 LEU 97 THR 113 -0.53030
- 60 HIS 98 ILE 112 -0.52707
- 61 VAL 99 LYS 111 -0.62762
- 62 SER 100 GLU 109 -0.42041
- 63 SER 100 GLN 110 -0.60996
- 64 ALA 101 GLU 109 -0.34468
- 65 LYS 102 GLY 107 -0.99398
- 66 LYS 102 LYS 108 -0.50047
- 67 ASP 103 ASN 105 -0.69864
- 68 ASP 103 SER 106 -0.30551
- 69 LYS 115 SER 117 -1.07606
- 70 LEU 120 GLU 124 -0.51367
- 71 ASN 121 ASP 123 -1.53278
- 72 ASN 121 GLU 124 -1.39018
- 73 GLU 122 GLU 124 -4.15525
- 74 GLU 122 ILE 125 -0.38801
- 75 GLU 124 GLN 126 -0.66873
- 76 GLU 124 LYS 127 -0.50113
- 77 ILE 125 LYS 127 -2.33027
- 78 ILE 125 MET 128 -0.41111
- 79 GLN 126 MET 128 -2.20527
- 80 GLN 126 VAL 129 -1.30637
- 81 LYS 127 VAL 129 -1.21831
- 82 LYS 127 ARG 130 -0.56520
- 83 MET 128 ARG 130 -0.80896
- 84 MET 128 ASP 131 -0.45290
- 85 VAL 129 ASP 131 -1.07524
- 86 ASP 131 GLU 133 -0.88279
- 87 ASP 131 ALA 134 -0.39678
- 88 ALA 132 ALA 134 -0.97663
- 89 ALA 132 ASN 135 -1.03886
- 90 GLU 133 ASN 135 -5.10199
- 91 ASN 135 GLU 137 -0.69760
- 92 ASN 135 ALA 138 -0.33892
- 93 ALA 136 ALA 138 -1.13095
- 94 ALA 136 ASP 139 -0.67395
- 95 GLU 137 ASP 139 -5.12444
- 96 GLU 137 ARG 140 -1.38932
- 97 ALA 138 ARG 140 -1.20640
- 98 ALA 138 LYS 141 -0.70820
- 99 ASP 139 LYS 141 -1.26395
-100 LYS 141 GLU 143 -0.97922
-101 LYS 141 GLU 144 -0.40645
-102 PHE 142 GLU 144 -0.90687
-103 PHE 142 LEU 145 -0.48517
-104 GLU 143 LEU 145 -3.10880
-105 GLU 143 VAL 146 -0.73404
-106 GLU 144 VAL 146 -0.66161
-107 GLU 144 GLN 147 -0.43536
-108 LEU 145 GLN 147 -1.44937
-109 GLN 147 ARG 149 -0.75995
-110 GLN 147 ASN 150 -0.46295
-111 THR 148 ASN 150 -1.21925
-112 THR 148 GLN 151 -0.47177
-113 ARG 149 GLN 151 -7.51818
-114 ARG 149 GLY 152 -1.33768
-115 ASN 150 GLY 152 -0.91860
-116 GLN 151 ASP 153 -0.86243
-117 GLN 151 HIS 154 -0.37340
-118 GLY 152 HIS 154 -1.84198
-119 GLY 152 LEU 155 -0.64647
-120 ASP 153 LEU 155 -1.22490
-121 ASP 153 LEU 156 -0.48791
-122 HIS 154 LEU 156 -0.83939
-123 HIS 154 HIS 157 -0.43594
-124 LEU 155 HIS 157 -0.89778
-125 LEU 155 SER 158 -0.52740
-126 LEU 156 SER 158 -1.11656
-127 LEU 156 THR 159 -0.65029
-128 HIS 157 THR 159 -0.96501
-129 THR 159 LYS 161 -0.85951
-130 LYS 161 VAL 163 -1.00117
-131 VAL 163 GLU 165 -0.72457
-132 VAL 163 ALA 166 -0.50390
-133 GLU 164 ALA 166 -4.46852
-134 ALA 166 ASP 168 -0.97861
-135 ALA 166 LYS 169 -0.49243
-136 GLY 167 LYS 169 -0.84259
-137 PRO 171 ASP 173 -1.24497
-138 PRO 171 ASP 174 -0.56213
-139 ALA 172 ASP 174 -1.17425
-140 ALA 172 LYS 175 -0.38240
-141 ASP 173 LYS 175 -0.78528
-142 ASP 174 THR 176 -0.94547
-143 LYS 175 ALA 177 -0.63581
-144 LYS 175 ILE 178 -0.34721
-145 THR 176 ILE 178 -0.99737
-146 THR 176 GLU 179 -0.48032
-147 ALA 177 GLU 179 -1.24026
-148 ALA 177 SER 180 -0.64704
-149 ILE 178 SER 180 -1.50808
-150 ILE 178 ALA 181 -0.63730
-151 GLU 179 ALA 181 -0.93154
-152 GLU 179 LEU 182 -0.38588
-153 SER 180 LEU 182 -1.07007
-154 SER 180 THR 183 -0.39887
-155 ALA 181 THR 183 -1.24681
-156 ALA 181 ALA 184 -0.51640
-157 LEU 182 ALA 184 -1.10972
-158 LEU 182 LEU 185 -0.49332
-159 THR 183 LEU 185 -1.17121
-160 THR 183 GLU 186 -0.42451
-161 ALA 184 GLU 186 -1.17122
-162 ALA 184 THR 187 -0.48182
-163 LEU 185 THR 187 -1.12837
-164 LEU 185 ALA 188 -0.40701
-165 GLU 186 ALA 188 -0.85522
-166 GLU 186 LEU 189 -0.33601
-167 THR 187 LEU 189 -1.26474
-168 ALA 188 LYS 190 -0.98711
-169 ASP 193 ALA 195 -1.06739
-170 ASP 193 ALA 196 -0.33910
-171 LYS 194 ALA 196 -0.77425
-172 LYS 194 ILE 197 -0.49815
-173 ALA 195 ILE 197 -1.58594
-174 ALA 195 GLU 198 -0.88707
-175 ALA 196 GLU 198 -1.47549
-176 ILE 197 ALA 199 -0.55796
-177 GLU 198 LYS 200 -0.65931
-178 GLU 198 MET 201 -0.38103
-179 ALA 199 MET 201 -1.54071
-180 ALA 199 GLN 202 -0.71610
-181 LYS 200 GLN 202 -2.96760
-182 LYS 200 GLU 203 -0.76629
-183 MET 201 GLU 203 -0.98364
-184 MET 201 LEU 204 -0.37787
-185 GLN 202 LEU 204 -1.02718
-186 GLN 202 ALA 205 -0.50443
-187 GLU 203 ALA 205 -1.15651
-188 GLU 203 GLN 206 -0.44100
-189 LEU 204 GLN 206 -1.21934
-190 LEU 204 VAL 207 -0.45428
-191 ALA 205 VAL 207 -0.70613
-192 SER 208 LYS 210 -0.85099
-193 SER 208 LEU 211 -0.30926
-194 GLN 209 LEU 211 -0.71312
-195 GLN 209 MET 212 -0.35727
-196 LYS 210 MET 212 -1.40419
-197 LYS 210 GLU 213 -0.55202
-198 LEU 211 GLU 213 -1.35479
-199 LEU 211 ILE 214 -0.67269
-200 MET 212 ILE 214 -1.17018
-201 MET 212 ALA 215 -0.45695
-202 GLU 213 ALA 215 -0.75044
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.67980
- 2 VAL 7 THR 29 -0.62202
- 3 PRO 9 LYS 27 -0.38493
- 4 LEU 10 ALA 26 -0.48625
- 5 LEU 10 GLY 56 -0.54927
- 6 SER 11 ILE 25 -0.62912
- 7 SER 11 GLN 55 -1.76023
- 8 LEU 12 THR 23 -0.49997
- 9 LEU 12 LEU 54 -0.46361
- 10 GLY 13 THR 22 -0.34974
- 11 GLY 13 VAL 53 -0.59050
- 12 ILE 14 HIS 52 -0.41603
- 13 GLU 15 VAL 20 -0.87906
- 14 THR 16 GLY 18 -2.17545
- 15 VAL 20 ARG 60 -0.68920
- 16 ALA 26 ASN 28 -0.56072
- 17 PRO 32 ILE 91 -0.41274
- 18 THR 33 ASP 90 -0.56462
- 19 LYS 34 PHE 89 -0.37795
- 20 HIS 35 THR 88 -0.47749
- 21 SER 36 VAL 87 -0.84033
- 22 PHE 39 ARG 219 -0.74228
- 23 ALA 42 ARG 80 -0.54224
- 24 GLU 43 PRO 79 -1.88208
- 25 ASP 44 ALA 78 -0.32540
- 26 SER 47 GLY 74 -0.50864
- 27 ALA 48 LEU 72 -0.96529
- 28 VAL 49 ASN 71 -0.51476
- 29 VAL 49 THR 223 -0.84823
- 30 SER 50 PHE 70 -0.51211
- 31 ILE 51 GLN 69 -0.54052
- 32 HIS 52 GLY 68 -0.79686
- 33 VAL 53 SER 66 -1.03586
- 34 LEU 54 LYS 65 -0.66051
- 35 ARG 60 ALA 62 -1.16745
- 36 ALA 61 ASP 63 -0.97422
- 37 PRO 79 GLY 81 -0.57847
- 38 ILE 85 ALA 101 -0.70528
- 39 PHE 89 HIS 98 -0.53486
- 40 ASP 90 LEU 97 -0.66075
- 41 ILE 91 GLY 95 -0.45712
- 42 ASP 92 ASP 94 -1.21539
- 43 ILE 96 ILE 114 -0.31872
- 44 LEU 97 THR 113 -0.53030
- 45 HIS 98 ILE 112 -0.52707
- 46 VAL 99 LYS 111 -0.62762
- 47 SER 100 GLN 110 -0.60996
- 48 ALA 101 GLU 109 -0.34468
- 49 LYS 102 GLY 107 -0.99398
- 50 ASP 103 ASN 105 -0.69864
- 51 ASP 103 SER 106 -0.30551
- 52 LYS 115 SER 117 -1.07606
- 53 LEU 120 GLU 124 -0.51367
- 54 ASN 121 ASP 123 -1.53278
- 55 ASN 121 GLU 124 -1.39018
- 56 GLU 122 GLU 124 -4.15525
- 57 GLU 122 ILE 125 -0.38801
- 58 GLU 124 GLN 126 -0.66873
- 59 GLU 124 LYS 127 -0.50113
- 60 ILE 125 LYS 127 -2.33027
- 61 ILE 125 MET 128 -0.41111
- 62 GLN 126 MET 128 -2.20527
- 63 GLN 126 VAL 129 -1.30637
- 64 LYS 127 VAL 129 -1.21831
- 65 LYS 127 ARG 130 -0.56520
- 66 MET 128 ARG 130 -0.80896
- 67 MET 128 ASP 131 -0.45290
- 68 VAL 129 ASP 131 -1.07524
- 69 ASP 131 GLU 133 -0.88279
- 70 ASP 131 ALA 134 -0.39678
- 71 ALA 132 ALA 134 -0.97663
- 72 ALA 132 ASN 135 -1.03886
- 73 GLU 133 ASN 135 -5.10199
- 74 ASN 135 GLU 137 -0.69760
- 75 ASN 135 ALA 138 -0.33892
- 76 ALA 136 ALA 138 -1.13095
- 77 ALA 136 ASP 139 -0.67395
- 78 GLU 137 ASP 139 -5.12444
- 79 GLU 137 ARG 140 -1.38932
- 80 ALA 138 ARG 140 -1.20640
- 81 ALA 138 LYS 141 -0.70820
- 82 ASP 139 LYS 141 -1.26395
- 83 LYS 141 GLU 143 -0.97922
- 84 LYS 141 GLU 144 -0.40645
- 85 PHE 142 GLU 144 -0.90687
- 86 PHE 142 LEU 145 -0.48517
- 87 GLU 143 LEU 145 -3.10880
- 88 GLU 143 VAL 146 -0.73404
- 89 GLU 144 VAL 146 -0.66161
- 90 GLU 144 GLN 147 -0.43536
- 91 LEU 145 GLN 147 -1.44937
- 92 GLN 147 ARG 149 -0.75995
- 93 GLN 147 ASN 150 -0.46295
- 94 THR 148 ASN 150 -1.21925
- 95 THR 148 GLN 151 -0.47177
- 96 ARG 149 GLN 151 -7.51818
- 97 ARG 149 GLY 152 -1.33768
- 98 ASN 150 GLY 152 -0.91860
- 99 GLN 151 ASP 153 -0.86243
-100 GLN 151 HIS 154 -0.37340
-101 GLY 152 HIS 154 -1.84198
-102 GLY 152 LEU 155 -0.64647
-103 ASP 153 LEU 155 -1.22490
-104 ASP 153 LEU 156 -0.48791
-105 HIS 154 LEU 156 -0.83939
-106 HIS 154 HIS 157 -0.43594
-107 LEU 155 HIS 157 -0.89778
-108 LEU 155 SER 158 -0.52740
-109 LEU 156 SER 158 -1.11656
-110 LEU 156 THR 159 -0.65029
-111 HIS 157 THR 159 -0.96501
-112 THR 159 LYS 161 -0.85951
-113 LYS 161 VAL 163 -1.00117
-114 VAL 163 GLU 165 -0.72457
-115 VAL 163 ALA 166 -0.50390
-116 GLU 164 ALA 166 -4.46852
-117 ALA 166 ASP 168 -0.97861
-118 ALA 166 LYS 169 -0.49243
-119 GLY 167 LYS 169 -0.84259
-120 PRO 171 ASP 173 -1.24497
-121 PRO 171 ASP 174 -0.56213
-122 ALA 172 ASP 174 -1.17425
-123 ALA 172 LYS 175 -0.38240
-124 ASP 173 LYS 175 -0.78528
-125 ASP 174 THR 176 -0.94547
-126 LYS 175 ALA 177 -0.63581
-127 LYS 175 ILE 178 -0.34721
-128 THR 176 ILE 178 -0.99737
-129 THR 176 GLU 179 -0.48032
-130 ALA 177 GLU 179 -1.24026
-131 ALA 177 SER 180 -0.64704
-132 ILE 178 SER 180 -1.50808
-133 ILE 178 ALA 181 -0.63730
-134 GLU 179 ALA 181 -0.93154
-135 GLU 179 LEU 182 -0.38588
-136 SER 180 LEU 182 -1.07007
-137 SER 180 THR 183 -0.39887
-138 ALA 181 THR 183 -1.24681
-139 ALA 181 ALA 184 -0.51640
-140 LEU 182 ALA 184 -1.10972
-141 LEU 182 LEU 185 -0.49332
-142 THR 183 LEU 185 -1.17121
-143 THR 183 GLU 186 -0.42451
-144 ALA 184 GLU 186 -1.17122
-145 ALA 184 THR 187 -0.48182
-146 LEU 185 THR 187 -1.12837
-147 LEU 185 ALA 188 -0.40701
-148 GLU 186 ALA 188 -0.85522
-149 GLU 186 LEU 189 -0.33601
-150 THR 187 LEU 189 -1.26474
-151 ALA 188 LYS 190 -0.98711
-152 ASP 193 ALA 195 -1.06739
-153 ASP 193 ALA 196 -0.33910
-154 LYS 194 ALA 196 -0.77425
-155 LYS 194 ILE 197 -0.49815
-156 ALA 195 ILE 197 -1.58594
-157 ALA 195 GLU 198 -0.88707
-158 ALA 196 GLU 198 -1.47549
-159 ILE 197 ALA 199 -0.55796
-160 GLU 198 LYS 200 -0.65931
-161 GLU 198 MET 201 -0.38103
-162 ALA 199 MET 201 -1.54071
-163 ALA 199 GLN 202 -0.71610
-164 LYS 200 GLN 202 -2.96760
-165 LYS 200 GLU 203 -0.76629
-166 MET 201 GLU 203 -0.98364
-167 MET 201 LEU 204 -0.37787
-168 GLN 202 LEU 204 -1.02718
-169 GLN 202 ALA 205 -0.50443
-170 GLU 203 ALA 205 -1.15651
-171 GLU 203 GLN 206 -0.44100
-172 LEU 204 GLN 206 -1.21934
-173 LEU 204 VAL 207 -0.45428
-174 ALA 205 VAL 207 -0.70613
-175 SER 208 LYS 210 -0.85099
-176 SER 208 LEU 211 -0.30926
-177 GLN 209 LEU 211 -0.71312
-178 GLN 209 MET 212 -0.35727
-179 LYS 210 MET 212 -1.40419
-180 LYS 210 GLU 213 -0.55202
-181 LEU 211 GLU 213 -1.35479
-182 LEU 211 ILE 214 -0.67269
-183 MET 212 ILE 214 -1.17018
-184 MET 212 ALA 215 -0.45695
-185 GLU 213 ALA 215 -0.75044
-Helix 1 123 131
-Helix 2 140 146
-Helix 3 150 159
-Helix 4 174 190
-Helix 5 193 199
-Helix 6 200 208
-Helix 7 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 14 56 51
-antiparallel beta 3 31 36 91 86
-antiparallel beta 4 41 44 80 77
-antiparallel beta 5 47 52 72 67
-antiparallel beta 6 95 101 114 108
- UNRES seq:
- beta 9 12 28 25
- beta 10 15 57 52
- beta 32 37 92 87
- beta 42 45 81 78
- beta 48 53 73 68
- beta 96 102 115 109
- helix 124 132
- helix 141 147
- helix 151 160
- helix 175 191
- helix 194 200
- helix 201 209
- helix 210 216
- roznica 0.557880190937866 1
- roznica 0.563054272247900 1
- roznica 0.568085520508634 1
- roznica 0.572980040124345 1
- roznica 0.577747411819575 1
- roznica 0.582400673227635 1
- roznica 0.586955550501806 1
- roznica 0.591428051726791 1
- roznica 0.595830196452332 1
-Velocities reset to random values, time 1.00
-Momenta zeroed out, time 1.00
- roznica 0.599740728641900 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 LEU 5 THR 30
- 3 ASP 6 THR 29
- 4 ASP 6 THR 30
- 5 VAL 7 PRO 9
- 6 VAL 7 LYS 27
- 7 VAL 7 ASN 28
- 8 VAL 7 THR 29
- 9 VAL 7 THR 30
- 10 THR 8 LEU 10
- 11 THR 8 LYS 27
- 12 THR 8 ASN 28
- 13 PRO 9 LYS 27
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 ILE 51
- 40 ILE 14 HIS 52
- 41 ILE 14 VAL 53
- 42 GLU 15 GLY 18
- 43 GLU 15 GLY 19
- 44 GLU 15 VAL 20
- 45 GLU 15 MET 21
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 MET 17 LEU 221
- 52 GLY 19 LYS 59
- 53 GLY 19 ARG 60
- 54 GLY 19 ALA 61
- 55 VAL 20 LYS 59
- 56 VAL 20 ARG 60
- 57 VAL 20 ALA 61
- 58 THR 23 ILE 25
- 59 ALA 26 ASN 28
- 60 LYS 27 THR 29
- 61 THR 30 PRO 32
- 62 ILE 31 ILE 91
- 63 ILE 31 ASP 92
- 64 PRO 32 ASP 90
- 65 PRO 32 ILE 91
- 66 THR 33 PHE 89
- 67 THR 33 ASP 90
- 68 LYS 34 THR 88
- 69 LYS 34 PHE 89
- 70 HIS 35 VAL 87
- 71 HIS 35 THR 88
- 72 SER 36 GLU 86
- 73 SER 36 VAL 87
- 74 VAL 38 ASN 218
- 75 VAL 38 ARG 219
- 76 PHE 39 PRO 83
- 77 PHE 39 GLN 84
- 78 PHE 39 ASN 218
- 79 PHE 39 ARG 219
- 80 PHE 39 LEU 220
- 81 SER 40 ALA 42
- 82 SER 40 ARG 80
- 83 SER 40 GLY 81
- 84 SER 40 MET 82
- 85 SER 40 PRO 83
- 86 SER 40 ARG 219
- 87 SER 40 LEU 220
- 88 THR 41 GLU 43
- 89 THR 41 ARG 80
- 90 THR 41 LEU 220
- 91 THR 41 LEU 221
- 92 ALA 42 PRO 79
- 93 ALA 42 ARG 80
- 94 GLU 43 ASN 45
- 95 GLU 43 ALA 78
- 96 GLU 43 PRO 79
- 97 GLU 43 ARG 80
- 98 ASP 44 GLN 46
- 99 ASP 44 PRO 77
-100 ASP 44 ALA 78
-101 ASP 44 PRO 79
-102 ASN 45 SER 47
-103 GLN 46 ALA 48
-104 SER 47 ASP 73
-105 SER 47 GLY 74
-106 SER 47 ILE 75
-107 ALA 48 ASN 71
-108 ALA 48 LEU 72
-109 ALA 48 ASP 73
-110 VAL 49 PHE 70
-111 VAL 49 ASN 71
-112 VAL 49 LEU 72
-113 VAL 49 LEU 222
-114 VAL 49 THR 223
-115 SER 50 GLN 69
-116 SER 50 PHE 70
-117 SER 50 ASN 71
-118 ILE 51 GLY 68
-119 ILE 51 GLN 69
-120 HIS 52 SER 66
-121 HIS 52 LEU 67
-122 HIS 52 GLY 68
-123 HIS 52 GLN 69
-124 VAL 53 LYS 65
-125 VAL 53 SER 66
-126 VAL 53 LEU 67
-127 LEU 54 ASN 64
-128 LEU 54 LYS 65
-129 LEU 54 SER 66
-130 GLN 55 ASN 64
-131 ARG 58 ARG 60
-132 LYS 59 ALA 61
-133 ARG 60 ALA 62
-134 ARG 60 ASP 63
-135 ALA 61 ASP 63
-136 ALA 62 ASN 64
-137 LYS 65 LEU 67
-138 SER 66 GLY 68
-139 LEU 72 GLY 74
-140 ILE 75 PRO 77
-141 ALA 78 ARG 80
-142 PRO 79 GLY 81
-143 ARG 80 MET 82
-144 GLY 81 PRO 83
-145 PRO 83 ILE 85
-146 GLN 84 LYS 102
-147 ILE 85 ALA 101
-148 ILE 85 LYS 102
-149 GLU 86 SER 100
-150 GLU 86 ALA 101
-151 VAL 87 PHE 89
-152 THR 88 ASP 90
-153 THR 88 VAL 99
-154 PHE 89 LEU 97
-155 PHE 89 HIS 98
-156 ASP 90 ILE 96
-157 ASP 90 LEU 97
-158 ASP 90 HIS 98
-159 ILE 91 ALA 93
-160 ILE 91 ASP 94
-161 ILE 91 GLY 95
-162 ILE 91 ILE 96
-163 ILE 91 LEU 97
-164 ASP 92 ASP 94
-165 ASP 92 GLY 95
-166 ALA 93 GLY 95
-167 GLY 95 LYS 115
-168 ILE 96 THR 113
-169 ILE 96 ILE 114
-170 ILE 96 LYS 115
-171 LEU 97 ILE 112
-172 LEU 97 THR 113
-173 HIS 98 LYS 111
-174 HIS 98 ILE 112
-175 HIS 98 THR 113
-176 VAL 99 GLN 110
-177 VAL 99 LYS 111
-178 VAL 99 ILE 112
-179 SER 100 GLU 109
-180 SER 100 GLN 110
-181 ALA 101 LYS 108
-182 ALA 101 GLU 109
-183 LYS 102 LYS 104
-184 LYS 102 ASN 105
-185 LYS 102 SER 106
-186 LYS 102 GLY 107
-187 LYS 102 LYS 108
-188 ASP 103 ASN 105
-189 ASP 103 SER 106
-190 ASP 103 GLY 107
-191 LYS 104 SER 106
-192 ASN 105 GLY 107
-193 SER 106 LYS 108
-194 ILE 114 ALA 116
-195 ILE 114 SER 117
-196 LYS 115 SER 117
-197 ALA 116 SER 118
-198 GLY 119 ASN 121
-199 LEU 120 GLU 122
-200 LEU 120 ASP 123
-201 LEU 120 GLU 124
-202 ASN 121 ASP 123
-203 ASN 121 GLU 124
-204 GLU 122 GLU 124
-205 GLU 122 ILE 125
-206 ASP 123 ILE 125
-207 ASP 123 GLN 126
-208 GLU 124 GLN 126
-209 GLU 124 LYS 127
-210 ILE 125 LYS 127
-211 ILE 125 MET 128
-212 ILE 125 VAL 129
-213 GLN 126 MET 128
-214 GLN 126 VAL 129
-215 GLN 126 ARG 130
-216 LYS 127 VAL 129
-217 LYS 127 ARG 130
-218 LYS 127 ASP 131
-219 MET 128 ARG 130
-220 MET 128 ASP 131
-221 VAL 129 ASP 131
-222 VAL 129 ALA 132
-223 ARG 130 ALA 132
-224 ARG 130 GLU 133
-225 ASP 131 GLU 133
-226 ASP 131 ALA 134
-227 ASP 131 ASN 135
-228 ALA 132 ALA 134
-229 ALA 132 ASN 135
-230 GLU 133 ASN 135
-231 GLU 133 ALA 136
-232 ALA 134 ALA 136
-233 ASN 135 GLU 137
-234 ASN 135 ALA 138
-235 ALA 136 ALA 138
-236 ALA 136 ASP 139
-237 ALA 136 ARG 140
-238 GLU 137 ASP 139
-239 GLU 137 ARG 140
-240 GLU 137 LYS 141
-241 ALA 138 ARG 140
-242 ALA 138 LYS 141
-243 ASP 139 LYS 141
-244 ASP 139 PHE 142
-245 ARG 140 PHE 142
-246 ARG 140 GLU 143
-247 LYS 141 GLU 143
-248 LYS 141 GLU 144
-249 PHE 142 GLU 144
-250 PHE 142 LEU 145
-251 PHE 142 VAL 146
-252 GLU 143 LEU 145
-253 GLU 143 VAL 146
-254 GLU 143 GLN 147
-255 GLU 144 VAL 146
-256 GLU 144 GLN 147
-257 LEU 145 GLN 147
-258 LEU 145 THR 148
-259 VAL 146 THR 148
-260 VAL 146 ARG 149
-261 VAL 146 ASN 150
-262 GLN 147 ARG 149
-263 GLN 147 ASN 150
-264 THR 148 ASN 150
-265 THR 148 GLN 151
-266 ARG 149 GLN 151
-267 ARG 149 GLY 152
-268 ARG 149 ASP 153
-269 ASN 150 GLY 152
-270 ASN 150 ASP 153
-271 GLN 151 ASP 153
-272 GLN 151 HIS 154
-273 GLY 152 HIS 154
-274 GLY 152 LEU 155
-275 GLY 152 LEU 156
-276 ASP 153 LEU 155
-277 ASP 153 LEU 156
-278 ASP 153 HIS 157
-279 HIS 154 LEU 156
-280 HIS 154 HIS 157
-281 HIS 154 SER 158
-282 LEU 155 HIS 157
-283 LEU 155 SER 158
-284 LEU 155 THR 159
-285 LEU 156 SER 158
-286 LEU 156 THR 159
-287 HIS 157 THR 159
-288 HIS 157 ARG 160
-289 SER 158 ARG 160
-290 SER 158 LYS 161
-291 SER 158 GLN 162
-292 THR 159 LYS 161
-293 THR 159 GLN 162
-294 ARG 160 GLN 162
-295 ARG 160 VAL 163
-296 LYS 161 VAL 163
-297 LYS 161 GLU 164
-298 GLN 162 GLU 164
-299 GLN 162 GLU 165
-300 VAL 163 GLU 165
-301 VAL 163 ALA 166
-302 GLU 164 ALA 166
-303 GLU 164 GLY 167
-304 GLU 165 GLY 167
-305 ALA 166 ASP 168
-306 ALA 166 LYS 169
-307 GLY 167 LYS 169
-308 ASP 168 LEU 170
-309 LEU 170 ALA 172
-310 LEU 170 ASP 174
-311 PRO 171 ASP 173
-312 PRO 171 ASP 174
-313 PRO 171 LYS 175
-314 ALA 172 ASP 174
-315 ALA 172 LYS 175
-316 ASP 173 LYS 175
-317 ASP 173 THR 176
-318 ASP 174 THR 176
-319 ASP 174 ALA 177
-320 LYS 175 ALA 177
-321 LYS 175 ILE 178
-322 LYS 175 GLU 179
-323 THR 176 ILE 178
-324 THR 176 GLU 179
-325 THR 176 SER 180
-326 ALA 177 GLU 179
-327 ALA 177 SER 180
-328 ALA 177 ALA 181
-329 ILE 178 SER 180
-330 ILE 178 ALA 181
-331 ILE 178 LEU 182
-332 GLU 179 ALA 181
-333 GLU 179 LEU 182
-334 SER 180 LEU 182
-335 SER 180 THR 183
-336 ALA 181 THR 183
-337 ALA 181 ALA 184
-338 ALA 181 LEU 185
-339 LEU 182 ALA 184
-340 LEU 182 LEU 185
-341 THR 183 LEU 185
-342 THR 183 GLU 186
-343 ALA 184 GLU 186
-344 ALA 184 THR 187
-345 LEU 185 THR 187
-346 LEU 185 ALA 188
-347 GLU 186 ALA 188
-348 GLU 186 LEU 189
-349 THR 187 LEU 189
-350 THR 187 LYS 190
-351 ALA 188 LYS 190
-352 LEU 189 GLY 191
-353 GLY 191 ASP 193
-354 GLU 192 LYS 194
-355 ASP 193 ALA 195
-356 ASP 193 ALA 196
-357 LYS 194 ALA 196
-358 LYS 194 ILE 197
-359 LYS 194 GLU 198
-360 ALA 195 ILE 197
-361 ALA 195 GLU 198
-362 ALA 196 GLU 198
-363 ALA 196 ALA 199
-364 ILE 197 ALA 199
-365 ILE 197 LYS 200
-366 GLU 198 LYS 200
-367 GLU 198 MET 201
-368 ALA 199 MET 201
-369 ALA 199 GLN 202
-370 ALA 199 GLU 203
-371 LYS 200 GLN 202
-372 LYS 200 GLU 203
-373 LYS 200 LEU 204
-374 MET 201 GLU 203
-375 MET 201 LEU 204
-376 GLN 202 LEU 204
-377 GLN 202 ALA 205
-378 GLN 202 GLN 206
-379 GLU 203 ALA 205
-380 GLU 203 GLN 206
-381 LEU 204 GLN 206
-382 LEU 204 VAL 207
-383 ALA 205 VAL 207
-384 ALA 205 SER 208
-385 GLN 206 SER 208
-386 VAL 207 GLN 209
-387 SER 208 LYS 210
-388 SER 208 LEU 211
-389 GLN 209 LEU 211
-390 GLN 209 MET 212
-391 LYS 210 MET 212
-392 LYS 210 GLU 213
-393 LYS 210 ILE 214
-394 LEU 211 GLU 213
-395 LEU 211 ILE 214
-396 LEU 211 ALA 215
-397 MET 212 ILE 214
-398 MET 212 ALA 215
-399 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-PHE 89 ASP 90 ILE 91 ASP 92
-LEU 97 ILE 96 GLY 95 ASP 94
-
-GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104
-LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -237.330269503927
- VDW energy between peptide-group centers: -2.48569771362706
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.65170
- 2 VAL 7 ASN 28 -0.57717
- 3 VAL 7 THR 29 -0.66186
- 4 THR 8 LYS 27 -0.31287
- 5 PRO 9 LYS 27 -0.38081
- 6 LEU 10 ALA 26 -0.50046
- 7 LEU 10 GLN 55 -0.71540
- 8 LEU 10 GLY 56 -0.54170
- 9 SER 11 ILE 25 -0.66615
- 10 SER 11 GLN 55 -1.75536
- 11 LEU 12 THR 23 -0.45200
- 12 LEU 12 LEU 24 -0.37502
- 13 LEU 12 LEU 54 -0.50193
- 14 GLY 13 MET 21 -0.31625
- 15 GLY 13 THR 22 -0.36958
- 16 GLY 13 VAL 53 -0.47605
- 17 ILE 14 HIS 52 -0.31543
- 18 GLU 15 GLY 19 -0.41785
- 19 GLU 15 VAL 20 -0.99619
- 20 THR 16 GLY 18 -2.82296
- 21 GLY 19 ARG 60 -0.53029
- 22 VAL 20 LYS 59 -0.50331
- 23 VAL 20 ARG 60 -0.66360
- 24 ALA 26 ASN 28 -0.57957
- 25 PRO 32 ILE 91 -0.42330
- 26 THR 33 ASP 90 -0.54127
- 27 LYS 34 THR 88 -0.37523
- 28 LYS 34 PHE 89 -0.35266
- 29 HIS 35 THR 88 -0.45615
- 30 SER 36 VAL 87 -0.79095
- 31 PHE 39 ARG 219 -0.80341
- 32 THR 41 ARG 80 -0.30874
- 33 ALA 42 ARG 80 -0.54185
- 34 GLU 43 PRO 79 -1.80702
- 35 ASP 44 ALA 78 -0.31813
- 36 SER 47 ASP 73 -0.33284
- 37 SER 47 GLY 74 -0.51880
- 38 ALA 48 LEU 72 -1.13599
- 39 VAL 49 ASN 71 -0.55549
- 40 VAL 49 THR 223 -0.71520
- 41 SER 50 PHE 70 -0.52117
- 42 ILE 51 GLN 69 -0.59611
- 43 HIS 52 GLY 68 -0.83791
- 44 VAL 53 SER 66 -1.23912
- 45 LEU 54 ASN 64 -0.40413
- 46 LEU 54 LYS 65 -0.64625
- 47 ARG 60 ALA 62 -1.15824
- 48 ALA 61 ASP 63 -0.96368
- 49 PRO 79 GLY 81 -0.58676
- 50 ILE 85 ALA 101 -0.90563
- 51 ILE 85 LYS 102 -0.36329
- 52 GLU 86 ALA 101 -0.41331
- 53 PHE 89 HIS 98 -0.52974
- 54 ASP 90 LEU 97 -0.65964
- 55 ILE 91 GLY 95 -0.44725
- 56 ILE 91 ILE 96 -0.43494
- 57 ASP 92 ASP 94 -1.20737
- 58 ILE 96 ILE 114 -0.30985
- 59 LEU 97 THR 113 -0.52979
- 60 HIS 98 ILE 112 -0.53139
- 61 VAL 99 LYS 111 -0.63987
- 62 SER 100 GLU 109 -0.48659
- 63 SER 100 GLN 110 -0.59729
- 64 ALA 101 GLU 109 -0.38518
- 65 LYS 102 GLY 107 -1.05571
- 66 LYS 102 LYS 108 -0.37736
- 67 ASP 103 ASN 105 -0.61604
- 68 LYS 115 SER 117 -1.05912
- 69 LEU 120 GLU 124 -0.51935
- 70 ASN 121 ASP 123 -1.57915
- 71 ASN 121 GLU 124 -1.41944
- 72 GLU 122 GLU 124 -4.10445
- 73 GLU 122 ILE 125 -0.39338
- 74 GLU 124 GLN 126 -0.66316
- 75 GLU 124 LYS 127 -0.46851
- 76 ILE 125 LYS 127 -2.33831
- 77 ILE 125 MET 128 -0.43666
- 78 GLN 126 MET 128 -2.49384
- 79 GLN 126 VAL 129 -1.44510
- 80 LYS 127 VAL 129 -1.33806
- 81 LYS 127 ARG 130 -0.61842
- 82 MET 128 ARG 130 -0.88902
- 83 MET 128 ASP 131 -0.49340
- 84 VAL 129 ASP 131 -1.08263
- 85 ASP 131 GLU 133 -0.88934
- 86 ASP 131 ALA 134 -0.38701
- 87 ALA 132 ALA 134 -0.97361
- 88 ALA 132 ASN 135 -1.04710
- 89 GLU 133 ASN 135 -4.98118
- 90 ASN 135 GLU 137 -0.74000
- 91 ASN 135 ALA 138 -0.34270
- 92 ALA 136 ALA 138 -1.20393
- 93 ALA 136 ASP 139 -0.71038
- 94 GLU 137 ASP 139 -5.12526
- 95 GLU 137 ARG 140 -1.39375
- 96 ALA 138 ARG 140 -1.38907
- 97 ALA 138 LYS 141 -0.76123
- 98 ASP 139 LYS 141 -1.29018
- 99 LYS 141 GLU 143 -0.96438
-100 LYS 141 GLU 144 -0.39745
-101 PHE 142 GLU 144 -0.93844
-102 PHE 142 LEU 145 -0.46213
-103 GLU 143 LEU 145 -3.32759
-104 GLU 143 VAL 146 -0.73046
-105 GLU 144 VAL 146 -0.64486
-106 GLU 144 GLN 147 -0.41677
-107 LEU 145 GLN 147 -1.43231
-108 GLN 147 ARG 149 -0.80491
-109 GLN 147 ASN 150 -0.45961
-110 THR 148 ASN 150 -1.20858
-111 THR 148 GLN 151 -0.42739
-112 ARG 149 GLN 151 -5.97167
-113 ARG 149 GLY 152 -1.11727
-114 ASN 150 GLY 152 -0.94975
-115 GLN 151 ASP 153 -0.94875
-116 GLN 151 HIS 154 -0.42453
-117 GLY 152 HIS 154 -2.27239
-118 GLY 152 LEU 155 -0.70584
-119 ASP 153 LEU 155 -1.25541
-120 ASP 153 LEU 156 -0.48854
-121 HIS 154 LEU 156 -0.85416
-122 HIS 154 HIS 157 -0.43539
-123 LEU 155 HIS 157 -0.94286
-124 LEU 155 SER 158 -0.55256
-125 LEU 156 SER 158 -1.19738
-126 LEU 156 THR 159 -0.66274
-127 HIS 157 THR 159 -0.97174
-128 THR 159 LYS 161 -0.90014
-129 LYS 161 VAL 163 -0.94120
-130 VAL 163 GLU 165 -0.65699
-131 VAL 163 ALA 166 -0.49550
-132 GLU 164 ALA 166 -4.47479
-133 ALA 166 ASP 168 -1.02803
-134 ALA 166 LYS 169 -0.50413
-135 GLY 167 LYS 169 -0.88565
-136 PRO 171 ASP 173 -1.32979
-137 PRO 171 ASP 174 -0.60942
-138 ALA 172 ASP 174 -1.27545
-139 ALA 172 LYS 175 -0.39064
-140 ASP 173 LYS 175 -0.81563
-141 ASP 174 THR 176 -0.92628
-142 LYS 175 ALA 177 -0.64799
-143 LYS 175 ILE 178 -0.34143
-144 THR 176 ILE 178 -1.01113
-145 THR 176 GLU 179 -0.49080
-146 ALA 177 GLU 179 -1.27633
-147 ALA 177 SER 180 -0.66459
-148 ILE 178 SER 180 -1.58328
-149 ILE 178 ALA 181 -0.64053
-150 GLU 179 ALA 181 -0.92252
-151 GLU 179 LEU 182 -0.38231
-152 SER 180 LEU 182 -1.08746
-153 SER 180 THR 183 -0.39196
-154 ALA 181 THR 183 -1.27341
-155 ALA 181 ALA 184 -0.51274
-156 LEU 182 ALA 184 -1.12907
-157 LEU 182 LEU 185 -0.49619
-158 THR 183 LEU 185 -1.21106
-159 THR 183 GLU 186 -0.43117
-160 ALA 184 GLU 186 -1.23367
-161 ALA 184 THR 187 -0.49334
-162 LEU 185 THR 187 -1.15637
-163 LEU 185 ALA 188 -0.41032
-164 GLU 186 ALA 188 -0.86892
-165 GLU 186 LEU 189 -0.33679
-166 THR 187 LEU 189 -1.29887
-167 ALA 188 LYS 190 -0.99080
-168 ASP 193 ALA 195 -1.05379
-169 ASP 193 ALA 196 -0.33836
-170 LYS 194 ALA 196 -0.80171
-171 LYS 194 ILE 197 -0.51253
-172 ALA 195 ILE 197 -1.64749
-173 ALA 195 GLU 198 -0.89683
-174 ALA 196 GLU 198 -1.51068
-175 ILE 197 ALA 199 -0.55907
-176 GLU 198 LYS 200 -0.70926
-177 GLU 198 MET 201 -0.39277
-178 ALA 199 MET 201 -1.68110
-179 ALA 199 GLN 202 -0.73684
-180 LYS 200 GLN 202 -3.08961
-181 LYS 200 GLU 203 -0.73324
-182 MET 201 GLU 203 -0.99821
-183 MET 201 LEU 204 -0.36289
-184 GLN 202 LEU 204 -1.05106
-185 GLN 202 ALA 205 -0.50731
-186 GLU 203 ALA 205 -1.18337
-187 GLU 203 GLN 206 -0.44217
-188 LEU 204 GLN 206 -1.28596
-189 LEU 204 VAL 207 -0.46862
-190 ALA 205 VAL 207 -0.74122
-191 SER 208 LYS 210 -0.85029
-192 SER 208 LEU 211 -0.30129
-193 GLN 209 LEU 211 -0.70500
-194 GLN 209 MET 212 -0.35341
-195 LYS 210 MET 212 -1.43753
-196 LYS 210 GLU 213 -0.56234
-197 LEU 211 GLU 213 -1.39438
-198 LEU 211 ILE 214 -0.69000
-199 MET 212 ILE 214 -1.19320
-200 MET 212 ALA 215 -0.45819
-201 GLU 213 ALA 215 -0.74615
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.65170
- 2 VAL 7 THR 29 -0.66186
- 3 PRO 9 LYS 27 -0.38081
- 4 LEU 10 ALA 26 -0.50046
- 5 LEU 10 GLY 56 -0.54170
- 6 SER 11 ILE 25 -0.66615
- 7 SER 11 GLN 55 -1.75536
- 8 LEU 12 THR 23 -0.45200
- 9 LEU 12 LEU 54 -0.50193
- 10 GLY 13 THR 22 -0.36958
- 11 GLY 13 VAL 53 -0.47605
- 12 ILE 14 HIS 52 -0.31543
- 13 GLU 15 VAL 20 -0.99619
- 14 THR 16 GLY 18 -2.82296
- 15 VAL 20 ARG 60 -0.66360
- 16 ALA 26 ASN 28 -0.57957
- 17 PRO 32 ILE 91 -0.42330
- 18 THR 33 ASP 90 -0.54127
- 19 LYS 34 PHE 89 -0.35266
- 20 HIS 35 THR 88 -0.45615
- 21 SER 36 VAL 87 -0.79095
- 22 PHE 39 ARG 219 -0.80341
- 23 ALA 42 ARG 80 -0.54185
- 24 GLU 43 PRO 79 -1.80702
- 25 ASP 44 ALA 78 -0.31813
- 26 SER 47 GLY 74 -0.51880
- 27 ALA 48 LEU 72 -1.13599
- 28 VAL 49 ASN 71 -0.55549
- 29 VAL 49 THR 223 -0.71520
- 30 SER 50 PHE 70 -0.52117
- 31 ILE 51 GLN 69 -0.59611
- 32 HIS 52 GLY 68 -0.83791
- 33 VAL 53 SER 66 -1.23912
- 34 LEU 54 LYS 65 -0.64625
- 35 ARG 60 ALA 62 -1.15824
- 36 ALA 61 ASP 63 -0.96368
- 37 PRO 79 GLY 81 -0.58676
- 38 ILE 85 ALA 101 -0.90563
- 39 PHE 89 HIS 98 -0.52974
- 40 ASP 90 LEU 97 -0.65964
- 41 ILE 91 GLY 95 -0.44725
- 42 ASP 92 ASP 94 -1.20737
- 43 ILE 96 ILE 114 -0.30985
- 44 LEU 97 THR 113 -0.52979
- 45 HIS 98 ILE 112 -0.53139
- 46 VAL 99 LYS 111 -0.63987
- 47 SER 100 GLN 110 -0.59729
- 48 ALA 101 GLU 109 -0.38518
- 49 LYS 102 GLY 107 -1.05571
- 50 ASP 103 ASN 105 -0.61604
- 51 LYS 115 SER 117 -1.05912
- 52 LEU 120 GLU 124 -0.51935
- 53 ASN 121 ASP 123 -1.57915
- 54 ASN 121 GLU 124 -1.41944
- 55 GLU 122 GLU 124 -4.10445
- 56 GLU 122 ILE 125 -0.39338
- 57 GLU 124 GLN 126 -0.66316
- 58 GLU 124 LYS 127 -0.46851
- 59 ILE 125 LYS 127 -2.33831
- 60 ILE 125 MET 128 -0.43666
- 61 GLN 126 MET 128 -2.49384
- 62 GLN 126 VAL 129 -1.44510
- 63 LYS 127 VAL 129 -1.33806
- 64 LYS 127 ARG 130 -0.61842
- 65 MET 128 ARG 130 -0.88902
- 66 MET 128 ASP 131 -0.49340
- 67 VAL 129 ASP 131 -1.08263
- 68 ASP 131 GLU 133 -0.88934
- 69 ASP 131 ALA 134 -0.38701
- 70 ALA 132 ALA 134 -0.97361
- 71 ALA 132 ASN 135 -1.04710
- 72 GLU 133 ASN 135 -4.98118
- 73 ASN 135 GLU 137 -0.74000
- 74 ASN 135 ALA 138 -0.34270
- 75 ALA 136 ALA 138 -1.20393
- 76 ALA 136 ASP 139 -0.71038
- 77 GLU 137 ASP 139 -5.12526
- 78 GLU 137 ARG 140 -1.39375
- 79 ALA 138 ARG 140 -1.38907
- 80 ALA 138 LYS 141 -0.76123
- 81 ASP 139 LYS 141 -1.29018
- 82 LYS 141 GLU 143 -0.96438
- 83 LYS 141 GLU 144 -0.39745
- 84 PHE 142 GLU 144 -0.93844
- 85 PHE 142 LEU 145 -0.46213
- 86 GLU 143 LEU 145 -3.32759
- 87 GLU 143 VAL 146 -0.73046
- 88 GLU 144 VAL 146 -0.64486
- 89 GLU 144 GLN 147 -0.41677
- 90 LEU 145 GLN 147 -1.43231
- 91 GLN 147 ARG 149 -0.80491
- 92 GLN 147 ASN 150 -0.45961
- 93 THR 148 ASN 150 -1.20858
- 94 THR 148 GLN 151 -0.42739
- 95 ARG 149 GLN 151 -5.97167
- 96 ARG 149 GLY 152 -1.11727
- 97 ASN 150 GLY 152 -0.94975
- 98 GLN 151 ASP 153 -0.94875
- 99 GLN 151 HIS 154 -0.42453
-100 GLY 152 HIS 154 -2.27239
-101 GLY 152 LEU 155 -0.70584
-102 ASP 153 LEU 155 -1.25541
-103 ASP 153 LEU 156 -0.48854
-104 HIS 154 LEU 156 -0.85416
-105 HIS 154 HIS 157 -0.43539
-106 LEU 155 HIS 157 -0.94286
-107 LEU 155 SER 158 -0.55256
-108 LEU 156 SER 158 -1.19738
-109 LEU 156 THR 159 -0.66274
-110 HIS 157 THR 159 -0.97174
-111 THR 159 LYS 161 -0.90014
-112 LYS 161 VAL 163 -0.94120
-113 VAL 163 GLU 165 -0.65699
-114 VAL 163 ALA 166 -0.49550
-115 GLU 164 ALA 166 -4.47479
-116 ALA 166 ASP 168 -1.02803
-117 ALA 166 LYS 169 -0.50413
-118 GLY 167 LYS 169 -0.88565
-119 PRO 171 ASP 173 -1.32979
-120 PRO 171 ASP 174 -0.60942
-121 ALA 172 ASP 174 -1.27545
-122 ALA 172 LYS 175 -0.39064
-123 ASP 173 LYS 175 -0.81563
-124 ASP 174 THR 176 -0.92628
-125 LYS 175 ALA 177 -0.64799
-126 LYS 175 ILE 178 -0.34143
-127 THR 176 ILE 178 -1.01113
-128 THR 176 GLU 179 -0.49080
-129 ALA 177 GLU 179 -1.27633
-130 ALA 177 SER 180 -0.66459
-131 ILE 178 SER 180 -1.58328
-132 ILE 178 ALA 181 -0.64053
-133 GLU 179 ALA 181 -0.92252
-134 GLU 179 LEU 182 -0.38231
-135 SER 180 LEU 182 -1.08746
-136 SER 180 THR 183 -0.39196
-137 ALA 181 THR 183 -1.27341
-138 ALA 181 ALA 184 -0.51274
-139 LEU 182 ALA 184 -1.12907
-140 LEU 182 LEU 185 -0.49619
-141 THR 183 LEU 185 -1.21106
-142 THR 183 GLU 186 -0.43117
-143 ALA 184 GLU 186 -1.23367
-144 ALA 184 THR 187 -0.49334
-145 LEU 185 THR 187 -1.15637
-146 LEU 185 ALA 188 -0.41032
-147 GLU 186 ALA 188 -0.86892
-148 GLU 186 LEU 189 -0.33679
-149 THR 187 LEU 189 -1.29887
-150 ALA 188 LYS 190 -0.99080
-151 ASP 193 ALA 195 -1.05379
-152 ASP 193 ALA 196 -0.33836
-153 LYS 194 ALA 196 -0.80171
-154 LYS 194 ILE 197 -0.51253
-155 ALA 195 ILE 197 -1.64749
-156 ALA 195 GLU 198 -0.89683
-157 ALA 196 GLU 198 -1.51068
-158 ILE 197 ALA 199 -0.55907
-159 GLU 198 LYS 200 -0.70926
-160 GLU 198 MET 201 -0.39277
-161 ALA 199 MET 201 -1.68110
-162 ALA 199 GLN 202 -0.73684
-163 LYS 200 GLN 202 -3.08961
-164 LYS 200 GLU 203 -0.73324
-165 MET 201 GLU 203 -0.99821
-166 MET 201 LEU 204 -0.36289
-167 GLN 202 LEU 204 -1.05106
-168 GLN 202 ALA 205 -0.50731
-169 GLU 203 ALA 205 -1.18337
-170 GLU 203 GLN 206 -0.44217
-171 LEU 204 GLN 206 -1.28596
-172 LEU 204 VAL 207 -0.46862
-173 ALA 205 VAL 207 -0.74122
-174 SER 208 LYS 210 -0.85029
-175 SER 208 LEU 211 -0.30129
-176 GLN 209 LEU 211 -0.70500
-177 GLN 209 MET 212 -0.35341
-178 LYS 210 MET 212 -1.43753
-179 LYS 210 GLU 213 -0.56234
-180 LEU 211 GLU 213 -1.39438
-181 LEU 211 ILE 214 -0.69000
-182 MET 212 ILE 214 -1.19320
-183 MET 212 ALA 215 -0.45819
-184 GLU 213 ALA 215 -0.74615
-Helix 1 123 131
-Helix 2 140 146
-Helix 3 150 159
-Helix 4 174 190
-Helix 5 193 199
-Helix 6 200 208
-Helix 7 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 14 56 51
-antiparallel beta 3 31 36 91 86
-antiparallel beta 4 41 44 80 77
-antiparallel beta 5 47 52 72 67
-antiparallel beta 6 95 101 114 108
- UNRES seq:
- beta 9 12 28 25
- beta 10 15 57 52
- beta 32 37 92 87
- beta 42 45 81 78
- beta 48 53 73 68
- beta 96 102 115 109
- helix 124 132
- helix 141 147
- helix 151 160
- helix 175 191
- helix 194 200
- helix 201 209
- helix 210 216
- roznica 0.599621586320116 1
- roznica 0.599177414884695 1
- roznica 0.598413507802154 1
- roznica 0.597336920042567 1
- roznica 0.595955044857270 1
- roznica 0.594275017413086 1
- roznica 0.592303959599474 1
- roznica 0.590049821825776 1
- roznica 0.587522374363953 1
- roznica 0.584733862448678 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 LEU 5 THR 30
- 3 ASP 6 THR 29
- 4 ASP 6 THR 30
- 5 VAL 7 PRO 9
- 6 VAL 7 LYS 27
- 7 VAL 7 ASN 28
- 8 VAL 7 THR 29
- 9 VAL 7 THR 30
- 10 THR 8 LEU 10
- 11 THR 8 LYS 27
- 12 THR 8 ASN 28
- 13 PRO 9 LYS 27
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 ILE 51
- 40 ILE 14 HIS 52
- 41 ILE 14 VAL 53
- 42 GLU 15 GLY 18
- 43 GLU 15 GLY 19
- 44 GLU 15 VAL 20
- 45 GLU 15 MET 21
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 MET 17 LEU 221
- 52 GLY 19 LYS 59
- 53 GLY 19 ARG 60
- 54 GLY 19 ALA 61
- 55 VAL 20 LYS 59
- 56 VAL 20 ARG 60
- 57 VAL 20 ALA 61
- 58 THR 23 ILE 25
- 59 ALA 26 ASN 28
- 60 LYS 27 THR 29
- 61 THR 30 PRO 32
- 62 ILE 31 ILE 91
- 63 ILE 31 ASP 92
- 64 PRO 32 ASP 90
- 65 PRO 32 ILE 91
- 66 THR 33 PHE 89
- 67 THR 33 ASP 90
- 68 LYS 34 THR 88
- 69 LYS 34 PHE 89
- 70 HIS 35 VAL 87
- 71 HIS 35 THR 88
- 72 SER 36 GLU 86
- 73 SER 36 VAL 87
- 74 VAL 38 ASN 218
- 75 VAL 38 ARG 219
- 76 PHE 39 PRO 83
- 77 PHE 39 GLN 84
- 78 PHE 39 ASN 218
- 79 PHE 39 ARG 219
- 80 PHE 39 LEU 220
- 81 SER 40 ALA 42
- 82 SER 40 ARG 80
- 83 SER 40 GLY 81
- 84 SER 40 MET 82
- 85 SER 40 PRO 83
- 86 SER 40 ARG 219
- 87 SER 40 LEU 220
- 88 THR 41 GLU 43
- 89 THR 41 ARG 80
- 90 THR 41 LEU 220
- 91 THR 41 LEU 221
- 92 ALA 42 PRO 79
- 93 ALA 42 ARG 80
- 94 GLU 43 ASN 45
- 95 GLU 43 ALA 78
- 96 GLU 43 PRO 79
- 97 GLU 43 ARG 80
- 98 ASP 44 GLN 46
- 99 ASP 44 PRO 77
-100 ASP 44 ALA 78
-101 ASP 44 PRO 79
-102 ASN 45 SER 47
-103 GLN 46 ALA 48
-104 SER 47 ASP 73
-105 SER 47 GLY 74
-106 SER 47 ILE 75
-107 ALA 48 ASN 71
-108 ALA 48 LEU 72
-109 ALA 48 ASP 73
-110 VAL 49 PHE 70
-111 VAL 49 ASN 71
-112 VAL 49 LEU 72
-113 VAL 49 LEU 222
-114 VAL 49 THR 223
-115 SER 50 GLN 69
-116 SER 50 PHE 70
-117 SER 50 ASN 71
-118 ILE 51 GLY 68
-119 ILE 51 GLN 69
-120 HIS 52 SER 66
-121 HIS 52 LEU 67
-122 HIS 52 GLY 68
-123 HIS 52 GLN 69
-124 VAL 53 LYS 65
-125 VAL 53 SER 66
-126 VAL 53 LEU 67
-127 LEU 54 ASN 64
-128 LEU 54 LYS 65
-129 LEU 54 SER 66
-130 GLN 55 ASN 64
-131 ARG 58 ARG 60
-132 LYS 59 ALA 61
-133 ARG 60 ALA 62
-134 ARG 60 ASP 63
-135 ALA 61 ASP 63
-136 ALA 62 ASN 64
-137 LYS 65 LEU 67
-138 SER 66 GLY 68
-139 LEU 72 GLY 74
-140 ILE 75 PRO 77
-141 ALA 78 ARG 80
-142 PRO 79 GLY 81
-143 ARG 80 MET 82
-144 GLY 81 PRO 83
-145 PRO 83 ILE 85
-146 GLN 84 LYS 102
-147 ILE 85 ALA 101
-148 ILE 85 LYS 102
-149 GLU 86 SER 100
-150 GLU 86 ALA 101
-151 VAL 87 PHE 89
-152 THR 88 ASP 90
-153 THR 88 VAL 99
-154 PHE 89 LEU 97
-155 PHE 89 HIS 98
-156 ASP 90 ILE 96
-157 ASP 90 LEU 97
-158 ASP 90 HIS 98
-159 ILE 91 ALA 93
-160 ILE 91 ASP 94
-161 ILE 91 GLY 95
-162 ILE 91 ILE 96
-163 ILE 91 LEU 97
-164 ASP 92 ASP 94
-165 ASP 92 GLY 95
-166 ALA 93 GLY 95
-167 GLY 95 LYS 115
-168 ILE 96 THR 113
-169 ILE 96 ILE 114
-170 ILE 96 LYS 115
-171 LEU 97 ILE 112
-172 LEU 97 THR 113
-173 HIS 98 LYS 111
-174 HIS 98 ILE 112
-175 HIS 98 THR 113
-176 VAL 99 GLN 110
-177 VAL 99 LYS 111
-178 VAL 99 ILE 112
-179 SER 100 GLU 109
-180 SER 100 GLN 110
-181 ALA 101 LYS 108
-182 ALA 101 GLU 109
-183 LYS 102 LYS 104
-184 LYS 102 ASN 105
-185 LYS 102 SER 106
-186 LYS 102 GLY 107
-187 LYS 102 LYS 108
-188 ASP 103 ASN 105
-189 ASP 103 SER 106
-190 ASP 103 GLY 107
-191 LYS 104 SER 106
-192 ASN 105 GLY 107
-193 SER 106 LYS 108
-194 ILE 114 ALA 116
-195 ILE 114 SER 117
-196 LYS 115 SER 117
-197 ALA 116 SER 118
-198 GLY 119 ASN 121
-199 LEU 120 GLU 122
-200 LEU 120 ASP 123
-201 LEU 120 GLU 124
-202 ASN 121 ASP 123
-203 ASN 121 GLU 124
-204 GLU 122 GLU 124
-205 GLU 122 ILE 125
-206 ASP 123 ILE 125
-207 ASP 123 GLN 126
-208 GLU 124 GLN 126
-209 GLU 124 LYS 127
-210 ILE 125 LYS 127
-211 ILE 125 MET 128
-212 ILE 125 VAL 129
-213 GLN 126 MET 128
-214 GLN 126 VAL 129
-215 GLN 126 ARG 130
-216 LYS 127 VAL 129
-217 LYS 127 ARG 130
-218 LYS 127 ASP 131
-219 MET 128 ARG 130
-220 MET 128 ASP 131
-221 VAL 129 ASP 131
-222 VAL 129 ALA 132
-223 ARG 130 ALA 132
-224 ARG 130 GLU 133
-225 ASP 131 GLU 133
-226 ASP 131 ALA 134
-227 ASP 131 ASN 135
-228 ALA 132 ALA 134
-229 ALA 132 ASN 135
-230 GLU 133 ASN 135
-231 GLU 133 ALA 136
-232 ALA 134 ALA 136
-233 ASN 135 GLU 137
-234 ASN 135 ALA 138
-235 ALA 136 ALA 138
-236 ALA 136 ASP 139
-237 ALA 136 ARG 140
-238 GLU 137 ASP 139
-239 GLU 137 ARG 140
-240 GLU 137 LYS 141
-241 ALA 138 ARG 140
-242 ALA 138 LYS 141
-243 ASP 139 LYS 141
-244 ASP 139 PHE 142
-245 ARG 140 PHE 142
-246 ARG 140 GLU 143
-247 LYS 141 GLU 143
-248 LYS 141 GLU 144
-249 PHE 142 GLU 144
-250 PHE 142 LEU 145
-251 PHE 142 VAL 146
-252 GLU 143 LEU 145
-253 GLU 143 VAL 146
-254 GLU 143 GLN 147
-255 GLU 144 VAL 146
-256 GLU 144 GLN 147
-257 LEU 145 GLN 147
-258 LEU 145 THR 148
-259 VAL 146 THR 148
-260 VAL 146 ARG 149
-261 VAL 146 ASN 150
-262 GLN 147 ARG 149
-263 GLN 147 ASN 150
-264 THR 148 ASN 150
-265 THR 148 GLN 151
-266 ARG 149 GLN 151
-267 ARG 149 GLY 152
-268 ARG 149 ASP 153
-269 ASN 150 GLY 152
-270 ASN 150 ASP 153
-271 GLN 151 ASP 153
-272 GLN 151 HIS 154
-273 GLY 152 HIS 154
-274 GLY 152 LEU 155
-275 GLY 152 LEU 156
-276 ASP 153 LEU 155
-277 ASP 153 LEU 156
-278 ASP 153 HIS 157
-279 HIS 154 LEU 156
-280 HIS 154 HIS 157
-281 HIS 154 SER 158
-282 LEU 155 HIS 157
-283 LEU 155 SER 158
-284 LEU 155 THR 159
-285 LEU 156 SER 158
-286 LEU 156 THR 159
-287 HIS 157 THR 159
-288 HIS 157 ARG 160
-289 SER 158 ARG 160
-290 SER 158 LYS 161
-291 SER 158 GLN 162
-292 THR 159 LYS 161
-293 THR 159 GLN 162
-294 ARG 160 GLN 162
-295 ARG 160 VAL 163
-296 LYS 161 VAL 163
-297 LYS 161 GLU 164
-298 GLN 162 GLU 164
-299 GLN 162 GLU 165
-300 VAL 163 GLU 165
-301 VAL 163 ALA 166
-302 GLU 164 ALA 166
-303 GLU 164 GLY 167
-304 GLU 165 GLY 167
-305 ALA 166 ASP 168
-306 ALA 166 LYS 169
-307 GLY 167 LYS 169
-308 ASP 168 LEU 170
-309 LEU 170 ALA 172
-310 LEU 170 ASP 173
-311 LEU 170 ASP 174
-312 PRO 171 ASP 173
-313 PRO 171 ASP 174
-314 PRO 171 LYS 175
-315 ALA 172 ASP 174
-316 ALA 172 LYS 175
-317 ASP 173 LYS 175
-318 ASP 173 THR 176
-319 ASP 174 THR 176
-320 ASP 174 ALA 177
-321 LYS 175 ALA 177
-322 LYS 175 ILE 178
-323 LYS 175 GLU 179
-324 THR 176 ILE 178
-325 THR 176 GLU 179
-326 THR 176 SER 180
-327 ALA 177 GLU 179
-328 ALA 177 SER 180
-329 ALA 177 ALA 181
-330 ILE 178 SER 180
-331 ILE 178 ALA 181
-332 ILE 178 LEU 182
-333 GLU 179 ALA 181
-334 GLU 179 LEU 182
-335 SER 180 LEU 182
-336 SER 180 THR 183
-337 ALA 181 THR 183
-338 ALA 181 ALA 184
-339 ALA 181 LEU 185
-340 LEU 182 ALA 184
-341 LEU 182 LEU 185
-342 THR 183 LEU 185
-343 THR 183 GLU 186
-344 ALA 184 GLU 186
-345 ALA 184 THR 187
-346 LEU 185 THR 187
-347 LEU 185 ALA 188
-348 GLU 186 ALA 188
-349 GLU 186 LEU 189
-350 THR 187 LEU 189
-351 THR 187 LYS 190
-352 ALA 188 LYS 190
-353 LEU 189 GLY 191
-354 GLY 191 ASP 193
-355 GLU 192 LYS 194
-356 ASP 193 ALA 195
-357 ASP 193 ALA 196
-358 LYS 194 ALA 196
-359 LYS 194 ILE 197
-360 LYS 194 GLU 198
-361 ALA 195 ILE 197
-362 ALA 195 GLU 198
-363 ALA 196 GLU 198
-364 ALA 196 ALA 199
-365 ILE 197 ALA 199
-366 ILE 197 LYS 200
-367 GLU 198 LYS 200
-368 GLU 198 MET 201
-369 ALA 199 MET 201
-370 ALA 199 GLN 202
-371 ALA 199 GLU 203
-372 LYS 200 GLN 202
-373 LYS 200 GLU 203
-374 LYS 200 LEU 204
-375 MET 201 GLU 203
-376 MET 201 LEU 204
-377 GLN 202 LEU 204
-378 GLN 202 ALA 205
-379 GLN 202 GLN 206
-380 GLU 203 ALA 205
-381 GLU 203 GLN 206
-382 LEU 204 GLN 206
-383 LEU 204 VAL 207
-384 ALA 205 VAL 207
-385 ALA 205 SER 208
-386 GLN 206 SER 208
-387 VAL 207 GLN 209
-388 SER 208 LYS 210
-389 SER 208 LEU 211
-390 GLN 209 LEU 211
-391 GLN 209 MET 212
-392 LYS 210 MET 212
-393 LYS 210 GLU 213
-394 LYS 210 ILE 214
-395 LEU 211 GLU 213
-396 LEU 211 ILE 214
-397 LEU 211 ALA 215
-398 MET 212 ILE 214
-399 MET 212 ALA 215
-400 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-PHE 89 ASP 90 ILE 91 ASP 92
-LEU 97 ILE 96 GLY 95 ASP 94
-
-GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104
-LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -235.035679664191
- VDW energy between peptide-group centers: -61.6607502545355
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.65282
- 2 VAL 7 ASN 28 -0.58376
- 3 VAL 7 THR 29 -0.66673
- 4 THR 8 LYS 27 -0.31403
- 5 PRO 9 LYS 27 -0.38365
- 6 LEU 10 ALA 26 -0.50258
- 7 LEU 10 GLN 55 -0.71106
- 8 LEU 10 GLY 56 -0.52951
- 9 SER 11 ILE 25 -0.66489
- 10 SER 11 GLN 55 -1.74553
- 11 LEU 12 THR 23 -0.45462
- 12 LEU 12 LEU 24 -0.37945
- 13 LEU 12 LEU 54 -0.49530
- 14 GLY 13 MET 21 -0.31027
- 15 GLY 13 THR 22 -0.36302
- 16 GLY 13 VAL 53 -0.48421
- 17 ILE 14 HIS 52 -0.31217
- 18 GLU 15 GLY 19 -0.43474
- 19 GLU 15 VAL 20 -0.99425
- 20 THR 16 GLY 18 -2.68732
- 21 GLY 19 ARG 60 -0.53747
- 22 VAL 20 LYS 59 -0.50386
- 23 VAL 20 ARG 60 -0.66946
- 24 ALA 26 ASN 28 -0.57992
- 25 PRO 32 ILE 91 -0.42840
- 26 THR 33 ASP 90 -0.53875
- 27 LYS 34 THR 88 -0.37399
- 28 LYS 34 PHE 89 -0.35610
- 29 HIS 35 THR 88 -0.45994
- 30 SER 36 VAL 87 -0.78938
- 31 PHE 39 ARG 219 -0.81596
- 32 THR 41 ARG 80 -0.30975
- 33 ALA 42 ARG 80 -0.52407
- 34 GLU 43 PRO 79 -1.73276
- 35 ASP 44 ALA 78 -0.31741
- 36 SER 47 ASP 73 -0.33407
- 37 SER 47 GLY 74 -0.51046
- 38 ALA 48 LEU 72 -1.04859
- 39 VAL 49 ASN 71 -0.52857
- 40 VAL 49 THR 223 -0.71794
- 41 SER 50 PHE 70 -0.52155
- 42 ILE 51 GLN 69 -0.59523
- 43 HIS 52 GLY 68 -0.83376
- 44 VAL 53 SER 66 -1.23824
- 45 LEU 54 ASN 64 -0.40663
- 46 LEU 54 LYS 65 -0.64471
- 47 ARG 60 ALA 62 -1.14079
- 48 ALA 61 ASP 63 -0.96120
- 49 PRO 79 GLY 81 -0.58802
- 50 ILE 85 ALA 101 -0.86668
- 51 ILE 85 LYS 102 -0.36341
- 52 GLU 86 ALA 101 -0.41962
- 53 PHE 89 HIS 98 -0.52926
- 54 ASP 90 LEU 97 -0.66393
- 55 ILE 91 GLY 95 -0.44540
- 56 ILE 91 ILE 96 -0.43762
- 57 ASP 92 ASP 94 -1.19815
- 58 ILE 96 ILE 114 -0.31270
- 59 LEU 97 THR 113 -0.52685
- 60 HIS 98 ILE 112 -0.53087
- 61 VAL 99 LYS 111 -0.62855
- 62 SER 100 GLU 109 -0.48256
- 63 SER 100 GLN 110 -0.59710
- 64 ALA 101 GLU 109 -0.39379
- 65 LYS 102 GLY 107 -1.05904
- 66 LYS 102 LYS 108 -0.37253
- 67 ASP 103 ASN 105 -0.61774
- 68 LYS 115 SER 117 -1.04788
- 69 LEU 120 GLU 124 -0.51833
- 70 ASN 121 ASP 123 -1.56535
- 71 ASN 121 GLU 124 -1.38962
- 72 GLU 122 GLU 124 -3.85890
- 73 GLU 122 ILE 125 -0.39560
- 74 GLU 124 GLN 126 -0.68359
- 75 GLU 124 LYS 127 -0.46593
- 76 ILE 125 LYS 127 -2.24504
- 77 ILE 125 MET 128 -0.44800
- 78 GLN 126 MET 128 -2.44509
- 79 GLN 126 VAL 129 -1.41973
- 80 LYS 127 VAL 129 -1.37034
- 81 LYS 127 ARG 130 -0.62912
- 82 MET 128 ARG 130 -0.89908
- 83 MET 128 ASP 131 -0.49499
- 84 VAL 129 ASP 131 -1.07511
- 85 ASP 131 GLU 133 -0.91330
- 86 ASP 131 ALA 134 -0.39147
- 87 ALA 132 ALA 134 -0.97803
- 88 ALA 132 ASN 135 -1.02236
- 89 GLU 133 ASN 135 -4.53907
- 90 ASN 135 GLU 137 -0.76995
- 91 ASN 135 ALA 138 -0.35183
- 92 ALA 136 ALA 138 -1.20740
- 93 ALA 136 ASP 139 -0.72358
- 94 GLU 137 ASP 139 -4.87145
- 95 GLU 137 ARG 140 -1.35302
- 96 ALA 138 ARG 140 -1.39456
- 97 ALA 138 LYS 141 -0.75280
- 98 ASP 139 LYS 141 -1.28387
- 99 LYS 141 GLU 143 -0.98974
-100 LYS 141 GLU 144 -0.40041
-101 PHE 142 GLU 144 -0.94577
-102 PHE 142 LEU 145 -0.47503
-103 GLU 143 LEU 145 -3.24543
-104 GLU 143 VAL 146 -0.71782
-105 GLU 144 VAL 146 -0.65293
-106 GLU 144 GLN 147 -0.41166
-107 LEU 145 GLN 147 -1.40044
-108 GLN 147 ARG 149 -0.82829
-109 GLN 147 ASN 150 -0.46282
-110 THR 148 ASN 150 -1.21242
-111 THR 148 GLN 151 -0.43430
-112 ARG 149 GLN 151 -5.49361
-113 ARG 149 GLY 152 -1.07487
-114 ASN 150 GLY 152 -0.95697
-115 GLN 151 ASP 153 -0.96058
-116 GLN 151 HIS 154 -0.43343
-117 GLY 152 HIS 154 -2.27926
-118 GLY 152 LEU 155 -0.71321
-119 ASP 153 LEU 155 -1.25930
-120 ASP 153 LEU 156 -0.49061
-121 HIS 154 LEU 156 -0.85850
-122 HIS 154 HIS 157 -0.43508
-123 LEU 155 HIS 157 -0.93710
-124 LEU 155 SER 158 -0.55059
-125 LEU 156 SER 158 -1.19430
-126 LEU 156 THR 159 -0.65228
-127 HIS 157 THR 159 -0.96809
-128 THR 159 LYS 161 -0.91295
-129 LYS 161 VAL 163 -0.94043
-130 VAL 163 GLU 165 -0.66378
-131 VAL 163 ALA 166 -0.49543
-132 GLU 164 ALA 166 -4.27627
-133 ALA 166 ASP 168 -1.03315
-134 ALA 166 LYS 169 -0.50085
-135 GLY 167 LYS 169 -0.87447
-136 PRO 171 ASP 173 -1.31642
-137 PRO 171 ASP 174 -0.60870
-138 ALA 172 ASP 174 -1.27178
-139 ALA 172 LYS 175 -0.39132
-140 ASP 173 LYS 175 -0.81215
-141 ASP 174 THR 176 -0.93142
-142 LYS 175 ALA 177 -0.65057
-143 LYS 175 ILE 178 -0.34247
-144 THR 176 ILE 178 -1.00177
-145 THR 176 GLU 179 -0.48335
-146 ALA 177 GLU 179 -1.25543
-147 ALA 177 SER 180 -0.65567
-148 ILE 178 SER 180 -1.56867
-149 ILE 178 ALA 181 -0.64200
-150 GLU 179 ALA 181 -0.92809
-151 GLU 179 LEU 182 -0.38173
-152 SER 180 LEU 182 -1.08267
-153 SER 180 THR 183 -0.39007
-154 ALA 181 THR 183 -1.24413
-155 ALA 181 ALA 184 -0.50963
-156 LEU 182 ALA 184 -1.13181
-157 LEU 182 LEU 185 -0.49455
-158 THR 183 LEU 185 -1.20370
-159 THR 183 GLU 186 -0.43181
-160 ALA 184 GLU 186 -1.21443
-161 ALA 184 THR 187 -0.49276
-162 LEU 185 THR 187 -1.16018
-163 LEU 185 ALA 188 -0.41421
-164 GLU 186 ALA 188 -0.87151
-165 GLU 186 LEU 189 -0.33933
-166 THR 187 LEU 189 -1.29191
-167 ALA 188 LYS 190 -0.97952
-168 ASP 193 ALA 195 -1.06085
-169 ASP 193 ALA 196 -0.34363
-170 LYS 194 ALA 196 -0.82111
-171 LYS 194 ILE 197 -0.51838
-172 ALA 195 ILE 197 -1.61826
-173 ALA 195 GLU 198 -0.88051
-174 ALA 196 GLU 198 -1.49216
-175 ILE 197 ALA 199 -0.56626
-176 GLU 198 LYS 200 -0.72353
-177 GLU 198 MET 201 -0.39307
-178 ALA 199 MET 201 -1.65482
-179 ALA 199 GLN 202 -0.72950
-180 LYS 200 GLN 202 -2.99063
-181 LYS 200 GLU 203 -0.72341
-182 MET 201 GLU 203 -0.99967
-183 MET 201 LEU 204 -0.36620
-184 GLN 202 LEU 204 -1.05396
-185 GLN 202 ALA 205 -0.51299
-186 GLU 203 ALA 205 -1.19018
-187 GLU 203 GLN 206 -0.43994
-188 LEU 204 GLN 206 -1.26781
-189 LEU 204 VAL 207 -0.47081
-190 ALA 205 VAL 207 -0.74499
-191 SER 208 LYS 210 -0.84185
-192 SER 208 LEU 211 -0.30036
-193 GLN 209 LEU 211 -0.70356
-194 GLN 209 MET 212 -0.35294
-195 LYS 210 MET 212 -1.44397
-196 LYS 210 GLU 213 -0.55980
-197 LEU 211 GLU 213 -1.37549
-198 LEU 211 ILE 214 -0.68541
-199 MET 212 ILE 214 -1.19498
-200 MET 212 ALA 215 -0.46274
-201 GLU 213 ALA 215 -0.75405
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.65282
- 2 VAL 7 THR 29 -0.66673
- 3 PRO 9 LYS 27 -0.38365
- 4 LEU 10 ALA 26 -0.50258
- 5 LEU 10 GLY 56 -0.52951
- 6 SER 11 ILE 25 -0.66489
- 7 SER 11 GLN 55 -1.74553
- 8 LEU 12 THR 23 -0.45462
- 9 LEU 12 LEU 54 -0.49530
- 10 GLY 13 THR 22 -0.36302
- 11 GLY 13 VAL 53 -0.48421
- 12 ILE 14 HIS 52 -0.31217
- 13 GLU 15 VAL 20 -0.99425
- 14 THR 16 GLY 18 -2.68732
- 15 VAL 20 ARG 60 -0.66946
- 16 ALA 26 ASN 28 -0.57992
- 17 PRO 32 ILE 91 -0.42840
- 18 THR 33 ASP 90 -0.53875
- 19 LYS 34 PHE 89 -0.35610
- 20 HIS 35 THR 88 -0.45994
- 21 SER 36 VAL 87 -0.78938
- 22 PHE 39 ARG 219 -0.81596
- 23 ALA 42 ARG 80 -0.52407
- 24 GLU 43 PRO 79 -1.73276
- 25 ASP 44 ALA 78 -0.31741
- 26 SER 47 GLY 74 -0.51046
- 27 ALA 48 LEU 72 -1.04859
- 28 VAL 49 ASN 71 -0.52857
- 29 VAL 49 THR 223 -0.71794
- 30 SER 50 PHE 70 -0.52155
- 31 ILE 51 GLN 69 -0.59523
- 32 HIS 52 GLY 68 -0.83376
- 33 VAL 53 SER 66 -1.23824
- 34 LEU 54 LYS 65 -0.64471
- 35 ARG 60 ALA 62 -1.14079
- 36 ALA 61 ASP 63 -0.96120
- 37 PRO 79 GLY 81 -0.58802
- 38 ILE 85 ALA 101 -0.86668
- 39 PHE 89 HIS 98 -0.52926
- 40 ASP 90 LEU 97 -0.66393
- 41 ILE 91 GLY 95 -0.44540
- 42 ASP 92 ASP 94 -1.19815
- 43 ILE 96 ILE 114 -0.31270
- 44 LEU 97 THR 113 -0.52685
- 45 HIS 98 ILE 112 -0.53087
- 46 VAL 99 LYS 111 -0.62855
- 47 SER 100 GLN 110 -0.59710
- 48 ALA 101 GLU 109 -0.39379
- 49 LYS 102 GLY 107 -1.05904
- 50 ASP 103 ASN 105 -0.61774
- 51 LYS 115 SER 117 -1.04788
- 52 LEU 120 GLU 124 -0.51833
- 53 ASN 121 ASP 123 -1.56535
- 54 ASN 121 GLU 124 -1.38962
- 55 GLU 122 GLU 124 -3.85890
- 56 GLU 122 ILE 125 -0.39560
- 57 GLU 124 GLN 126 -0.68359
- 58 GLU 124 LYS 127 -0.46593
- 59 ILE 125 LYS 127 -2.24504
- 60 ILE 125 MET 128 -0.44800
- 61 GLN 126 MET 128 -2.44509
- 62 GLN 126 VAL 129 -1.41973
- 63 LYS 127 VAL 129 -1.37034
- 64 LYS 127 ARG 130 -0.62912
- 65 MET 128 ARG 130 -0.89908
- 66 MET 128 ASP 131 -0.49499
- 67 VAL 129 ASP 131 -1.07511
- 68 ASP 131 GLU 133 -0.91330
- 69 ASP 131 ALA 134 -0.39147
- 70 ALA 132 ALA 134 -0.97803
- 71 ALA 132 ASN 135 -1.02236
- 72 GLU 133 ASN 135 -4.53907
- 73 ASN 135 GLU 137 -0.76995
- 74 ASN 135 ALA 138 -0.35183
- 75 ALA 136 ALA 138 -1.20740
- 76 ALA 136 ASP 139 -0.72358
- 77 GLU 137 ASP 139 -4.87145
- 78 GLU 137 ARG 140 -1.35302
- 79 ALA 138 ARG 140 -1.39456
- 80 ALA 138 LYS 141 -0.75280
- 81 ASP 139 LYS 141 -1.28387
- 82 LYS 141 GLU 143 -0.98974
- 83 LYS 141 GLU 144 -0.40041
- 84 PHE 142 GLU 144 -0.94577
- 85 PHE 142 LEU 145 -0.47503
- 86 GLU 143 LEU 145 -3.24543
- 87 GLU 143 VAL 146 -0.71782
- 88 GLU 144 VAL 146 -0.65293
- 89 GLU 144 GLN 147 -0.41166
- 90 LEU 145 GLN 147 -1.40044
- 91 GLN 147 ARG 149 -0.82829
- 92 GLN 147 ASN 150 -0.46282
- 93 THR 148 ASN 150 -1.21242
- 94 THR 148 GLN 151 -0.43430
- 95 ARG 149 GLN 151 -5.49361
- 96 ARG 149 GLY 152 -1.07487
- 97 ASN 150 GLY 152 -0.95697
- 98 GLN 151 ASP 153 -0.96058
- 99 GLN 151 HIS 154 -0.43343
-100 GLY 152 HIS 154 -2.27926
-101 GLY 152 LEU 155 -0.71321
-102 ASP 153 LEU 155 -1.25930
-103 ASP 153 LEU 156 -0.49061
-104 HIS 154 LEU 156 -0.85850
-105 HIS 154 HIS 157 -0.43508
-106 LEU 155 HIS 157 -0.93710
-107 LEU 155 SER 158 -0.55059
-108 LEU 156 SER 158 -1.19430
-109 LEU 156 THR 159 -0.65228
-110 HIS 157 THR 159 -0.96809
-111 THR 159 LYS 161 -0.91295
-112 LYS 161 VAL 163 -0.94043
-113 VAL 163 GLU 165 -0.66378
-114 VAL 163 ALA 166 -0.49543
-115 GLU 164 ALA 166 -4.27627
-116 ALA 166 ASP 168 -1.03315
-117 ALA 166 LYS 169 -0.50085
-118 GLY 167 LYS 169 -0.87447
-119 PRO 171 ASP 173 -1.31642
-120 PRO 171 ASP 174 -0.60870
-121 ALA 172 ASP 174 -1.27178
-122 ALA 172 LYS 175 -0.39132
-123 ASP 173 LYS 175 -0.81215
-124 ASP 174 THR 176 -0.93142
-125 LYS 175 ALA 177 -0.65057
-126 LYS 175 ILE 178 -0.34247
-127 THR 176 ILE 178 -1.00177
-128 THR 176 GLU 179 -0.48335
-129 ALA 177 GLU 179 -1.25543
-130 ALA 177 SER 180 -0.65567
-131 ILE 178 SER 180 -1.56867
-132 ILE 178 ALA 181 -0.64200
-133 GLU 179 ALA 181 -0.92809
-134 GLU 179 LEU 182 -0.38173
-135 SER 180 LEU 182 -1.08267
-136 SER 180 THR 183 -0.39007
-137 ALA 181 THR 183 -1.24413
-138 ALA 181 ALA 184 -0.50963
-139 LEU 182 ALA 184 -1.13181
-140 LEU 182 LEU 185 -0.49455
-141 THR 183 LEU 185 -1.20370
-142 THR 183 GLU 186 -0.43181
-143 ALA 184 GLU 186 -1.21443
-144 ALA 184 THR 187 -0.49276
-145 LEU 185 THR 187 -1.16018
-146 LEU 185 ALA 188 -0.41421
-147 GLU 186 ALA 188 -0.87151
-148 GLU 186 LEU 189 -0.33933
-149 THR 187 LEU 189 -1.29191
-150 ALA 188 LYS 190 -0.97952
-151 ASP 193 ALA 195 -1.06085
-152 ASP 193 ALA 196 -0.34363
-153 LYS 194 ALA 196 -0.82111
-154 LYS 194 ILE 197 -0.51838
-155 ALA 195 ILE 197 -1.61826
-156 ALA 195 GLU 198 -0.88051
-157 ALA 196 GLU 198 -1.49216
-158 ILE 197 ALA 199 -0.56626
-159 GLU 198 LYS 200 -0.72353
-160 GLU 198 MET 201 -0.39307
-161 ALA 199 MET 201 -1.65482
-162 ALA 199 GLN 202 -0.72950
-163 LYS 200 GLN 202 -2.99063
-164 LYS 200 GLU 203 -0.72341
-165 MET 201 GLU 203 -0.99967
-166 MET 201 LEU 204 -0.36620
-167 GLN 202 LEU 204 -1.05396
-168 GLN 202 ALA 205 -0.51299
-169 GLU 203 ALA 205 -1.19018
-170 GLU 203 GLN 206 -0.43994
-171 LEU 204 GLN 206 -1.26781
-172 LEU 204 VAL 207 -0.47081
-173 ALA 205 VAL 207 -0.74499
-174 SER 208 LYS 210 -0.84185
-175 SER 208 LEU 211 -0.30036
-176 GLN 209 LEU 211 -0.70356
-177 GLN 209 MET 212 -0.35294
-178 LYS 210 MET 212 -1.44397
-179 LYS 210 GLU 213 -0.55980
-180 LEU 211 GLU 213 -1.37549
-181 LEU 211 ILE 214 -0.68541
-182 MET 212 ILE 214 -1.19498
-183 MET 212 ALA 215 -0.46274
-184 GLU 213 ALA 215 -0.75405
-Helix 1 123 131
-Helix 2 140 146
-Helix 3 150 159
-Helix 4 174 190
-Helix 5 193 199
-Helix 6 200 208
-Helix 7 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 14 56 51
-antiparallel beta 3 31 36 91 86
-antiparallel beta 4 41 44 80 77
-antiparallel beta 5 47 52 72 67
-antiparallel beta 6 95 101 114 108
- UNRES seq:
- beta 9 12 28 25
- beta 10 15 57 52
- beta 32 37 92 87
- beta 42 45 81 78
- beta 48 53 73 68
- beta 96 102 115 109
- helix 124 132
- helix 141 147
- helix 151 160
- helix 175 191
- helix 194 200
- helix 201 209
- helix 210 216
- roznica 0.581699350677515 1
- roznica 0.578435724764222 1
- roznica 0.574961838241763 1
- roznica 0.571297705673025 1
- roznica 0.567463977186804 1
- roznica 0.563481497486831 1
- roznica 0.559370947128569 1
- roznica 0.555152552631237 1
- roznica 0.550845851579272 1
- roznica 0.546469501670693 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 LEU 5 THR 30
- 3 ASP 6 THR 29
- 4 ASP 6 THR 30
- 5 VAL 7 PRO 9
- 6 VAL 7 LYS 27
- 7 VAL 7 ASN 28
- 8 VAL 7 THR 29
- 9 VAL 7 THR 30
- 10 THR 8 LEU 10
- 11 THR 8 LYS 27
- 12 THR 8 ASN 28
- 13 PRO 9 LYS 27
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 ILE 51
- 40 ILE 14 HIS 52
- 41 ILE 14 VAL 53
- 42 GLU 15 MET 17
- 43 GLU 15 GLY 18
- 44 GLU 15 GLY 19
- 45 GLU 15 VAL 20
- 46 GLU 15 MET 21
- 47 THR 16 GLY 18
- 48 THR 16 GLY 19
- 49 THR 16 LEU 220
- 50 THR 16 LEU 221
- 51 MET 17 GLY 19
- 52 MET 17 LEU 221
- 53 GLY 19 LYS 59
- 54 GLY 19 ARG 60
- 55 GLY 19 ALA 61
- 56 VAL 20 LYS 59
- 57 VAL 20 ARG 60
- 58 VAL 20 ALA 61
- 59 THR 23 ILE 25
- 60 ALA 26 ASN 28
- 61 LYS 27 THR 29
- 62 THR 30 PRO 32
- 63 ILE 31 ILE 91
- 64 ILE 31 ASP 92
- 65 PRO 32 ASP 90
- 66 PRO 32 ILE 91
- 67 PRO 32 ASP 92
- 68 THR 33 PHE 89
- 69 THR 33 ASP 90
- 70 LYS 34 THR 88
- 71 LYS 34 PHE 89
- 72 HIS 35 VAL 87
- 73 HIS 35 THR 88
- 74 SER 36 GLU 86
- 75 SER 36 VAL 87
- 76 VAL 38 ASN 218
- 77 VAL 38 ARG 219
- 78 PHE 39 PRO 83
- 79 PHE 39 GLN 84
- 80 PHE 39 ASN 218
- 81 PHE 39 ARG 219
- 82 PHE 39 LEU 220
- 83 SER 40 ALA 42
- 84 SER 40 ARG 80
- 85 SER 40 GLY 81
- 86 SER 40 MET 82
- 87 SER 40 PRO 83
- 88 SER 40 ARG 219
- 89 SER 40 LEU 220
- 90 THR 41 GLU 43
- 91 THR 41 ARG 80
- 92 THR 41 LEU 220
- 93 THR 41 LEU 221
- 94 ALA 42 PRO 79
- 95 ALA 42 ARG 80
- 96 GLU 43 ASN 45
- 97 GLU 43 ALA 78
- 98 GLU 43 PRO 79
- 99 GLU 43 ARG 80
-100 ASP 44 GLN 46
-101 ASP 44 PRO 77
-102 ASP 44 ALA 78
-103 ASP 44 PRO 79
-104 ASN 45 SER 47
-105 GLN 46 ALA 48
-106 SER 47 ASP 73
-107 SER 47 GLY 74
-108 SER 47 ILE 75
-109 ALA 48 ASN 71
-110 ALA 48 LEU 72
-111 ALA 48 ASP 73
-112 VAL 49 PHE 70
-113 VAL 49 ASN 71
-114 VAL 49 LEU 72
-115 VAL 49 LEU 222
-116 VAL 49 THR 223
-117 SER 50 GLN 69
-118 SER 50 PHE 70
-119 SER 50 ASN 71
-120 ILE 51 GLY 68
-121 ILE 51 GLN 69
-122 HIS 52 SER 66
-123 HIS 52 LEU 67
-124 HIS 52 GLY 68
-125 HIS 52 GLN 69
-126 VAL 53 LYS 65
-127 VAL 53 SER 66
-128 VAL 53 LEU 67
-129 LEU 54 ASN 64
-130 LEU 54 LYS 65
-131 LEU 54 SER 66
-132 GLN 55 ASN 64
-133 ARG 58 ARG 60
-134 LYS 59 ALA 61
-135 ARG 60 ALA 62
-136 ARG 60 ASP 63
-137 ALA 61 ASP 63
-138 ALA 62 ASN 64
-139 LYS 65 LEU 67
-140 SER 66 GLY 68
-141 LEU 72 GLY 74
-142 ILE 75 PRO 77
-143 ALA 78 ARG 80
-144 PRO 79 GLY 81
-145 ARG 80 MET 82
-146 GLY 81 PRO 83
-147 PRO 83 ILE 85
-148 GLN 84 LYS 102
-149 ILE 85 ALA 101
-150 ILE 85 LYS 102
-151 GLU 86 SER 100
-152 GLU 86 ALA 101
-153 THR 88 ASP 90
-154 THR 88 VAL 99
-155 PHE 89 LEU 97
-156 PHE 89 HIS 98
-157 ASP 90 ILE 96
-158 ASP 90 LEU 97
-159 ASP 90 HIS 98
-160 ILE 91 ALA 93
-161 ILE 91 ASP 94
-162 ILE 91 GLY 95
-163 ILE 91 ILE 96
-164 ILE 91 LEU 97
-165 ASP 92 ASP 94
-166 ASP 92 GLY 95
-167 ALA 93 GLY 95
-168 GLY 95 LYS 115
-169 ILE 96 THR 113
-170 ILE 96 ILE 114
-171 ILE 96 LYS 115
-172 LEU 97 ILE 112
-173 LEU 97 THR 113
-174 HIS 98 LYS 111
-175 HIS 98 ILE 112
-176 HIS 98 THR 113
-177 VAL 99 GLN 110
-178 VAL 99 LYS 111
-179 VAL 99 ILE 112
-180 SER 100 GLU 109
-181 SER 100 GLN 110
-182 ALA 101 LYS 108
-183 ALA 101 GLU 109
-184 LYS 102 LYS 104
-185 LYS 102 ASN 105
-186 LYS 102 SER 106
-187 LYS 102 GLY 107
-188 LYS 102 LYS 108
-189 ASP 103 ASN 105
-190 ASP 103 SER 106
-191 ASP 103 GLY 107
-192 LYS 104 SER 106
-193 ASN 105 GLY 107
-194 SER 106 LYS 108
-195 ILE 114 ALA 116
-196 ILE 114 SER 117
-197 LYS 115 SER 117
-198 ALA 116 SER 118
-199 GLY 119 ASN 121
-200 LEU 120 GLU 122
-201 LEU 120 ASP 123
-202 LEU 120 GLU 124
-203 ASN 121 ASP 123
-204 ASN 121 GLU 124
-205 GLU 122 GLU 124
-206 GLU 122 ILE 125
-207 ASP 123 ILE 125
-208 ASP 123 GLN 126
-209 GLU 124 GLN 126
-210 GLU 124 LYS 127
-211 ILE 125 LYS 127
-212 ILE 125 MET 128
-213 ILE 125 VAL 129
-214 GLN 126 MET 128
-215 GLN 126 VAL 129
-216 GLN 126 ARG 130
-217 LYS 127 VAL 129
-218 LYS 127 ARG 130
-219 LYS 127 ASP 131
-220 MET 128 ARG 130
-221 MET 128 ASP 131
-222 VAL 129 ASP 131
-223 VAL 129 ALA 132
-224 ARG 130 ALA 132
-225 ARG 130 GLU 133
-226 ASP 131 GLU 133
-227 ASP 131 ALA 134
-228 ASP 131 ASN 135
-229 ALA 132 ALA 134
-230 ALA 132 ASN 135
-231 GLU 133 ASN 135
-232 GLU 133 ALA 136
-233 ALA 134 ALA 136
-234 ASN 135 GLU 137
-235 ASN 135 ALA 138
-236 ALA 136 ALA 138
-237 ALA 136 ASP 139
-238 ALA 136 ARG 140
-239 GLU 137 ASP 139
-240 GLU 137 ARG 140
-241 GLU 137 LYS 141
-242 ALA 138 ARG 140
-243 ALA 138 LYS 141
-244 ASP 139 LYS 141
-245 ASP 139 PHE 142
-246 ARG 140 PHE 142
-247 ARG 140 GLU 143
-248 LYS 141 GLU 143
-249 LYS 141 GLU 144
-250 PHE 142 GLU 144
-251 PHE 142 LEU 145
-252 PHE 142 VAL 146
-253 GLU 143 LEU 145
-254 GLU 143 VAL 146
-255 GLU 143 GLN 147
-256 GLU 144 VAL 146
-257 GLU 144 GLN 147
-258 LEU 145 GLN 147
-259 LEU 145 THR 148
-260 VAL 146 THR 148
-261 VAL 146 ARG 149
-262 VAL 146 ASN 150
-263 GLN 147 ARG 149
-264 GLN 147 ASN 150
-265 THR 148 ASN 150
-266 THR 148 GLN 151
-267 ARG 149 GLN 151
-268 ARG 149 GLY 152
-269 ARG 149 ASP 153
-270 ASN 150 GLY 152
-271 ASN 150 ASP 153
-272 GLN 151 ASP 153
-273 GLN 151 HIS 154
-274 GLY 152 HIS 154
-275 GLY 152 LEU 155
-276 GLY 152 LEU 156
-277 ASP 153 LEU 155
-278 ASP 153 LEU 156
-279 ASP 153 HIS 157
-280 HIS 154 LEU 156
-281 HIS 154 HIS 157
-282 HIS 154 SER 158
-283 LEU 155 HIS 157
-284 LEU 155 SER 158
-285 LEU 155 THR 159
-286 LEU 156 SER 158
-287 LEU 156 THR 159
-288 HIS 157 THR 159
-289 HIS 157 ARG 160
-290 SER 158 ARG 160
-291 SER 158 LYS 161
-292 SER 158 GLN 162
-293 THR 159 LYS 161
-294 THR 159 GLN 162
-295 ARG 160 GLN 162
-296 ARG 160 VAL 163
-297 LYS 161 VAL 163
-298 LYS 161 GLU 164
-299 GLN 162 GLU 164
-300 GLN 162 GLU 165
-301 VAL 163 GLU 165
-302 VAL 163 ALA 166
-303 GLU 164 ALA 166
-304 GLU 164 GLY 167
-305 GLU 165 GLY 167
-306 ALA 166 ASP 168
-307 ALA 166 LYS 169
-308 GLY 167 LYS 169
-309 ASP 168 LEU 170
-310 LEU 170 ALA 172
-311 LEU 170 ASP 173
-312 LEU 170 ASP 174
-313 PRO 171 ASP 173
-314 PRO 171 ASP 174
-315 PRO 171 LYS 175
-316 ALA 172 ASP 174
-317 ALA 172 LYS 175
-318 ASP 173 LYS 175
-319 ASP 173 THR 176
-320 ASP 174 THR 176
-321 ASP 174 ALA 177
-322 LYS 175 ALA 177
-323 LYS 175 ILE 178
-324 LYS 175 GLU 179
-325 THR 176 ILE 178
-326 THR 176 GLU 179
-327 THR 176 SER 180
-328 ALA 177 GLU 179
-329 ALA 177 SER 180
-330 ALA 177 ALA 181
-331 ILE 178 SER 180
-332 ILE 178 ALA 181
-333 ILE 178 LEU 182
-334 GLU 179 ALA 181
-335 GLU 179 LEU 182
-336 SER 180 LEU 182
-337 SER 180 THR 183
-338 ALA 181 THR 183
-339 ALA 181 ALA 184
-340 ALA 181 LEU 185
-341 LEU 182 ALA 184
-342 LEU 182 LEU 185
-343 THR 183 LEU 185
-344 THR 183 GLU 186
-345 ALA 184 GLU 186
-346 ALA 184 THR 187
-347 LEU 185 THR 187
-348 LEU 185 ALA 188
-349 GLU 186 ALA 188
-350 GLU 186 LEU 189
-351 THR 187 LEU 189
-352 THR 187 LYS 190
-353 ALA 188 LYS 190
-354 LEU 189 GLY 191
-355 GLY 191 ASP 193
-356 GLU 192 LYS 194
-357 ASP 193 ALA 195
-358 ASP 193 ALA 196
-359 LYS 194 ALA 196
-360 LYS 194 ILE 197
-361 LYS 194 GLU 198
-362 ALA 195 ILE 197
-363 ALA 195 GLU 198
-364 ALA 196 GLU 198
-365 ALA 196 ALA 199
-366 ILE 197 ALA 199
-367 ILE 197 LYS 200
-368 GLU 198 LYS 200
-369 GLU 198 MET 201
-370 ALA 199 MET 201
-371 ALA 199 GLN 202
-372 ALA 199 GLU 203
-373 LYS 200 GLN 202
-374 LYS 200 GLU 203
-375 LYS 200 LEU 204
-376 MET 201 GLU 203
-377 MET 201 LEU 204
-378 GLN 202 LEU 204
-379 GLN 202 ALA 205
-380 GLN 202 GLN 206
-381 GLU 203 ALA 205
-382 GLU 203 GLN 206
-383 LEU 204 GLN 206
-384 LEU 204 VAL 207
-385 ALA 205 VAL 207
-386 ALA 205 SER 208
-387 GLN 206 SER 208
-388 VAL 207 GLN 209
-389 SER 208 LYS 210
-390 SER 208 LEU 211
-391 GLN 209 LEU 211
-392 GLN 209 MET 212
-393 LYS 210 MET 212
-394 LYS 210 GLU 213
-395 LYS 210 ILE 214
-396 LEU 211 GLU 213
-397 LEU 211 ILE 214
-398 LEU 211 ALA 215
-399 MET 212 ILE 214
-400 MET 212 ALA 215
-401 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-PHE 89 ASP 90 ILE 91 ASP 92
-LEU 97 ILE 96 GLY 95 ASP 94
-
-GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104
-LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -229.997956034898
- VDW energy between peptide-group centers: -175.717244820411
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.65598
- 2 VAL 7 ASN 28 -0.59033
- 3 VAL 7 THR 29 -0.66931
- 4 THR 8 LYS 27 -0.31876
- 5 PRO 9 LYS 27 -0.38793
- 6 LEU 10 ALA 26 -0.50057
- 7 LEU 10 GLN 55 -0.70070
- 8 LEU 10 GLY 56 -0.50569
- 9 SER 11 ILE 25 -0.66405
- 10 SER 11 GLN 55 -1.69876
- 11 LEU 12 THR 23 -0.45865
- 12 LEU 12 LEU 24 -0.39066
- 13 LEU 12 LEU 54 -0.48125
- 14 GLY 13 THR 22 -0.34872
- 15 GLY 13 VAL 53 -0.50084
- 16 GLU 15 GLY 19 -0.48719
- 17 GLU 15 VAL 20 -0.97691
- 18 THR 16 GLY 18 -2.40982
- 19 GLY 19 ARG 60 -0.55243
- 20 VAL 20 LYS 59 -0.50271
- 21 VAL 20 ARG 60 -0.67981
- 22 ALA 26 ASN 28 -0.58265
- 23 PRO 32 ILE 91 -0.43861
- 24 THR 33 ASP 90 -0.53650
- 25 LYS 34 THR 88 -0.36936
- 26 LYS 34 PHE 89 -0.36513
- 27 HIS 35 THR 88 -0.46769
- 28 SER 36 VAL 87 -0.77652
- 29 PHE 39 ARG 219 -0.83366
- 30 THR 41 ARG 80 -0.31415
- 31 ALA 42 ARG 80 -0.48147
- 32 GLU 43 PRO 79 -1.53046
- 33 ASP 44 ALA 78 -0.31802
- 34 SER 47 ASP 73 -0.33611
- 35 SER 47 GLY 74 -0.49055
- 36 ALA 48 ASN 71 -0.30092
- 37 ALA 48 LEU 72 -0.91849
- 38 VAL 49 ASN 71 -0.49611
- 39 VAL 49 THR 223 -0.71522
- 40 SER 50 PHE 70 -0.52291
- 41 ILE 51 GLN 69 -0.60087
- 42 HIS 52 GLY 68 -0.82324
- 43 VAL 53 SER 66 -1.23956
- 44 LEU 54 ASN 64 -0.41047
- 45 LEU 54 LYS 65 -0.64237
- 46 ARG 60 ALA 62 -1.12157
- 47 ALA 61 ASP 63 -0.95448
- 48 PRO 79 GLY 81 -0.58751
- 49 ILE 85 ALA 101 -0.77419
- 50 ILE 85 LYS 102 -0.35505
- 51 GLU 86 ALA 101 -0.43366
- 52 PHE 89 HIS 98 -0.52799
- 53 ASP 90 LEU 97 -0.66953
- 54 ILE 91 GLY 95 -0.44004
- 55 ILE 91 ILE 96 -0.44036
- 56 ASP 92 ASP 94 -1.17201
- 57 ILE 96 ILE 114 -0.31961
- 58 LEU 97 THR 113 -0.52141
- 59 HIS 98 ILE 112 -0.53462
- 60 VAL 99 LYS 111 -0.60367
- 61 SER 100 GLU 109 -0.46948
- 62 SER 100 GLN 110 -0.59595
- 63 ALA 101 GLU 109 -0.40550
- 64 LYS 102 GLY 107 -1.06417
- 65 LYS 102 LYS 108 -0.35586
- 66 ASP 103 ASN 105 -0.60612
- 67 LYS 115 SER 117 -1.02359
- 68 LEU 120 GLU 124 -0.50701
- 69 ASN 121 ASP 123 -1.53076
- 70 ASN 121 GLU 124 -1.26781
- 71 GLU 122 GLU 124 -3.28523
- 72 GLU 122 ILE 125 -0.39651
- 73 GLU 124 GLN 126 -0.74705
- 74 GLU 124 LYS 127 -0.46503
- 75 ILE 125 LYS 127 -2.08381
- 76 ILE 125 MET 128 -0.48358
- 77 GLN 126 MET 128 -2.33214
- 78 GLN 126 VAL 129 -1.36499
- 79 LYS 127 VAL 129 -1.46521
- 80 LYS 127 ARG 130 -0.65361
- 81 MET 128 ARG 130 -0.91869
- 82 MET 128 ASP 131 -0.49391
- 83 VAL 129 ASP 131 -1.05270
- 84 ASP 131 GLU 133 -0.98151
- 85 ASP 131 ALA 134 -0.40230
- 86 ALA 132 ALA 134 -0.99262
- 87 ALA 132 ASN 135 -0.96275
- 88 GLU 133 ASN 135 -3.69142
- 89 ASN 135 GLU 137 -0.84046
- 90 ASN 135 ALA 138 -0.37145
- 91 ALA 136 ALA 138 -1.21200
- 92 ALA 136 ASP 139 -0.74010
- 93 GLU 137 ASP 139 -4.25873
- 94 GLU 137 ARG 140 -1.24449
- 95 ALA 138 ARG 140 -1.39366
- 96 ALA 138 LYS 141 -0.73436
- 97 ASP 139 LYS 141 -1.27670
- 98 LYS 141 GLU 143 -1.04967
- 99 LYS 141 GLU 144 -0.40451
-100 PHE 142 GLU 144 -0.95774
-101 PHE 142 LEU 145 -0.49377
-102 GLU 143 LEU 145 -2.96401
-103 GLU 143 VAL 146 -0.68697
-104 GLU 144 VAL 146 -0.68066
-105 GLU 144 GLN 147 -0.40665
-106 LEU 145 GLN 147 -1.33796
-107 GLN 147 ARG 149 -0.87604
-108 GLN 147 ASN 150 -0.46836
-109 THR 148 ASN 150 -1.22568
-110 THR 148 GLN 151 -0.44634
-111 ARG 149 GLN 151 -4.46112
-112 ARG 149 GLY 152 -0.97613
-113 ASN 150 GLY 152 -0.97400
-114 ASN 150 ASP 153 -0.30458
-115 GLN 151 ASP 153 -0.98126
-116 GLN 151 HIS 154 -0.45363
-117 GLY 152 HIS 154 -2.26961
-118 GLY 152 LEU 155 -0.72514
-119 ASP 153 LEU 155 -1.25584
-120 ASP 153 LEU 156 -0.49326
-121 HIS 154 LEU 156 -0.86642
-122 HIS 154 HIS 157 -0.43388
-123 LEU 155 HIS 157 -0.92083
-124 LEU 155 SER 158 -0.54619
-125 LEU 156 SER 158 -1.18405
-126 LEU 156 THR 159 -0.63141
-127 HIS 157 THR 159 -0.96803
-128 SER 158 LYS 161 -0.30621
-129 THR 159 LYS 161 -0.95808
-130 THR 159 GLN 162 -0.30734
-131 ARG 160 GLN 162 -0.51268
-132 LYS 161 VAL 163 -0.94239
-133 VAL 163 GLU 165 -0.70401
-134 VAL 163 ALA 166 -0.50197
-135 GLU 164 ALA 166 -3.80738
-136 ALA 166 ASP 168 -1.03949
-137 ALA 166 LYS 169 -0.49287
-138 GLY 167 LYS 169 -0.84204
-139 PRO 171 ASP 173 -1.29568
-140 PRO 171 ASP 174 -0.61081
-141 ALA 172 ASP 174 -1.26894
-142 ALA 172 LYS 175 -0.39271
-143 ASP 173 LYS 175 -0.80206
-144 ASP 174 THR 176 -0.91154
-145 LYS 175 ALA 177 -0.66140
-146 LYS 175 ILE 178 -0.34412
-147 THR 176 ILE 178 -0.96436
-148 THR 176 GLU 179 -0.47132
-149 ALA 177 GLU 179 -1.23672
-150 ALA 177 SER 180 -0.64296
-151 ILE 178 SER 180 -1.51813
-152 ILE 178 ALA 181 -0.64209
-153 GLU 179 ALA 181 -0.94461
-154 GLU 179 LEU 182 -0.38288
-155 SER 180 LEU 182 -1.06979
-156 SER 180 THR 183 -0.38877
-157 ALA 181 THR 183 -1.20292
-158 ALA 181 ALA 184 -0.50590
-159 LEU 182 ALA 184 -1.13909
-160 LEU 182 LEU 185 -0.49483
-161 THR 183 LEU 185 -1.19169
-162 THR 183 GLU 186 -0.43078
-163 ALA 184 GLU 186 -1.18282
-164 ALA 184 THR 187 -0.49057
-165 LEU 185 THR 187 -1.16059
-166 LEU 185 ALA 188 -0.42065
-167 GLU 186 ALA 188 -0.88245
-168 GLU 186 LEU 189 -0.34245
-169 THR 187 LEU 189 -1.27582
-170 ALA 188 LYS 190 -0.95814
-171 ASP 193 ALA 195 -1.06153
-172 ASP 193 ALA 196 -0.35221
-173 LYS 194 ALA 196 -0.86062
-174 LYS 194 ILE 197 -0.53109
-175 ALA 195 ILE 197 -1.55862
-176 ALA 195 GLU 198 -0.84674
-177 ALA 196 GLU 198 -1.47259
-178 ILE 197 ALA 199 -0.57100
-179 GLU 198 LYS 200 -0.77539
-180 GLU 198 MET 201 -0.40166
-181 ALA 199 MET 201 -1.57394
-182 ALA 199 GLN 202 -0.72253
-183 LYS 200 GLN 202 -2.77972
-184 LYS 200 GLU 203 -0.69712
-185 MET 201 GLU 203 -0.98643
-186 MET 201 LEU 204 -0.37051
-187 GLN 202 LEU 204 -1.05578
-188 GLN 202 ALA 205 -0.52294
-189 GLU 203 ALA 205 -1.20107
-190 GLU 203 GLN 206 -0.43479
-191 LEU 204 GLN 206 -1.22900
-192 LEU 204 VAL 207 -0.47314
-193 ALA 205 VAL 207 -0.74546
-194 SER 208 LYS 210 -0.83171
-195 SER 208 LEU 211 -0.30117
-196 GLN 209 LEU 211 -0.70558
-197 GLN 209 MET 212 -0.35435
-198 LYS 210 MET 212 -1.45065
-199 LYS 210 GLU 213 -0.55548
-200 LEU 211 GLU 213 -1.34962
-201 LEU 211 ILE 214 -0.67727
-202 MET 212 ILE 214 -1.19634
-203 MET 212 ALA 215 -0.46921
-204 GLU 213 ALA 215 -0.77106
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.65598
- 2 VAL 7 THR 29 -0.66931
- 3 PRO 9 LYS 27 -0.38793
- 4 LEU 10 ALA 26 -0.50057
- 5 LEU 10 GLY 56 -0.50569
- 6 SER 11 ILE 25 -0.66405
- 7 SER 11 GLN 55 -1.69876
- 8 LEU 12 THR 23 -0.45865
- 9 LEU 12 LEU 54 -0.48125
- 10 GLY 13 THR 22 -0.34872
- 11 GLY 13 VAL 53 -0.50084
- 12 GLU 15 VAL 20 -0.97691
- 13 THR 16 GLY 18 -2.40982
- 14 VAL 20 ARG 60 -0.67981
- 15 ALA 26 ASN 28 -0.58265
- 16 PRO 32 ILE 91 -0.43861
- 17 THR 33 ASP 90 -0.53650
- 18 LYS 34 PHE 89 -0.36513
- 19 HIS 35 THR 88 -0.46769
- 20 SER 36 VAL 87 -0.77652
- 21 PHE 39 ARG 219 -0.83366
- 22 ALA 42 ARG 80 -0.48147
- 23 GLU 43 PRO 79 -1.53046
- 24 ASP 44 ALA 78 -0.31802
- 25 SER 47 GLY 74 -0.49055
- 26 ALA 48 LEU 72 -0.91849
- 27 VAL 49 ASN 71 -0.49611
- 28 VAL 49 THR 223 -0.71522
- 29 SER 50 PHE 70 -0.52291
- 30 ILE 51 GLN 69 -0.60087
- 31 HIS 52 GLY 68 -0.82324
- 32 VAL 53 SER 66 -1.23956
- 33 LEU 54 LYS 65 -0.64237
- 34 ARG 60 ALA 62 -1.12157
- 35 ALA 61 ASP 63 -0.95448
- 36 PRO 79 GLY 81 -0.58751
- 37 ILE 85 ALA 101 -0.77419
- 38 PHE 89 HIS 98 -0.52799
- 39 ASP 90 LEU 97 -0.66953
- 40 ILE 91 ILE 96 -0.44036
- 41 ASP 92 ASP 94 -1.17201
- 42 ILE 96 ILE 114 -0.31961
- 43 LEU 97 THR 113 -0.52141
- 44 HIS 98 ILE 112 -0.53462
- 45 VAL 99 LYS 111 -0.60367
- 46 SER 100 GLN 110 -0.59595
- 47 ALA 101 GLU 109 -0.40550
- 48 LYS 102 GLY 107 -1.06417
- 49 ASP 103 ASN 105 -0.60612
- 50 LYS 115 SER 117 -1.02359
- 51 LEU 120 GLU 124 -0.50701
- 52 ASN 121 ASP 123 -1.53076
- 53 ASN 121 GLU 124 -1.26781
- 54 GLU 122 GLU 124 -3.28523
- 55 GLU 122 ILE 125 -0.39651
- 56 GLU 124 GLN 126 -0.74705
- 57 GLU 124 LYS 127 -0.46503
- 58 ILE 125 LYS 127 -2.08381
- 59 ILE 125 MET 128 -0.48358
- 60 GLN 126 MET 128 -2.33214
- 61 GLN 126 VAL 129 -1.36499
- 62 LYS 127 VAL 129 -1.46521
- 63 LYS 127 ARG 130 -0.65361
- 64 MET 128 ARG 130 -0.91869
- 65 MET 128 ASP 131 -0.49391
- 66 VAL 129 ASP 131 -1.05270
- 67 ASP 131 GLU 133 -0.98151
- 68 ASP 131 ALA 134 -0.40230
- 69 ALA 132 ALA 134 -0.99262
- 70 ALA 132 ASN 135 -0.96275
- 71 GLU 133 ASN 135 -3.69142
- 72 ASN 135 GLU 137 -0.84046
- 73 ASN 135 ALA 138 -0.37145
- 74 ALA 136 ALA 138 -1.21200
- 75 ALA 136 ASP 139 -0.74010
- 76 GLU 137 ASP 139 -4.25873
- 77 GLU 137 ARG 140 -1.24449
- 78 ALA 138 ARG 140 -1.39366
- 79 ALA 138 LYS 141 -0.73436
- 80 ASP 139 LYS 141 -1.27670
- 81 LYS 141 GLU 143 -1.04967
- 82 LYS 141 GLU 144 -0.40451
- 83 PHE 142 GLU 144 -0.95774
- 84 PHE 142 LEU 145 -0.49377
- 85 GLU 143 LEU 145 -2.96401
- 86 GLU 143 VAL 146 -0.68697
- 87 GLU 144 VAL 146 -0.68066
- 88 GLU 144 GLN 147 -0.40665
- 89 LEU 145 GLN 147 -1.33796
- 90 GLN 147 ARG 149 -0.87604
- 91 GLN 147 ASN 150 -0.46836
- 92 THR 148 ASN 150 -1.22568
- 93 THR 148 GLN 151 -0.44634
- 94 ARG 149 GLN 151 -4.46112
- 95 ARG 149 GLY 152 -0.97613
- 96 ASN 150 GLY 152 -0.97400
- 97 ASN 150 ASP 153 -0.30458
- 98 GLN 151 ASP 153 -0.98126
- 99 GLN 151 HIS 154 -0.45363
-100 GLY 152 HIS 154 -2.26961
-101 GLY 152 LEU 155 -0.72514
-102 ASP 153 LEU 155 -1.25584
-103 ASP 153 LEU 156 -0.49326
-104 HIS 154 LEU 156 -0.86642
-105 HIS 154 HIS 157 -0.43388
-106 LEU 155 HIS 157 -0.92083
-107 LEU 155 SER 158 -0.54619
-108 LEU 156 SER 158 -1.18405
-109 LEU 156 THR 159 -0.63141
-110 HIS 157 THR 159 -0.96803
-111 SER 158 LYS 161 -0.30621
-112 THR 159 LYS 161 -0.95808
-113 THR 159 GLN 162 -0.30734
-114 ARG 160 GLN 162 -0.51268
-115 LYS 161 VAL 163 -0.94239
-116 VAL 163 GLU 165 -0.70401
-117 VAL 163 ALA 166 -0.50197
-118 GLU 164 ALA 166 -3.80738
-119 ALA 166 ASP 168 -1.03949
-120 ALA 166 LYS 169 -0.49287
-121 GLY 167 LYS 169 -0.84204
-122 PRO 171 ASP 173 -1.29568
-123 PRO 171 ASP 174 -0.61081
-124 ALA 172 ASP 174 -1.26894
-125 ALA 172 LYS 175 -0.39271
-126 ASP 173 LYS 175 -0.80206
-127 ASP 174 THR 176 -0.91154
-128 LYS 175 ALA 177 -0.66140
-129 LYS 175 ILE 178 -0.34412
-130 THR 176 ILE 178 -0.96436
-131 THR 176 GLU 179 -0.47132
-132 ALA 177 GLU 179 -1.23672
-133 ALA 177 SER 180 -0.64296
-134 ILE 178 SER 180 -1.51813
-135 ILE 178 ALA 181 -0.64209
-136 GLU 179 ALA 181 -0.94461
-137 GLU 179 LEU 182 -0.38288
-138 SER 180 LEU 182 -1.06979
-139 SER 180 THR 183 -0.38877
-140 ALA 181 THR 183 -1.20292
-141 ALA 181 ALA 184 -0.50590
-142 LEU 182 ALA 184 -1.13909
-143 LEU 182 LEU 185 -0.49483
-144 THR 183 LEU 185 -1.19169
-145 THR 183 GLU 186 -0.43078
-146 ALA 184 GLU 186 -1.18282
-147 ALA 184 THR 187 -0.49057
-148 LEU 185 THR 187 -1.16059
-149 LEU 185 ALA 188 -0.42065
-150 GLU 186 ALA 188 -0.88245
-151 GLU 186 LEU 189 -0.34245
-152 THR 187 LEU 189 -1.27582
-153 ALA 188 LYS 190 -0.95814
-154 ASP 193 ALA 195 -1.06153
-155 ASP 193 ALA 196 -0.35221
-156 LYS 194 ALA 196 -0.86062
-157 LYS 194 ILE 197 -0.53109
-158 ALA 195 ILE 197 -1.55862
-159 ALA 195 GLU 198 -0.84674
-160 ALA 196 GLU 198 -1.47259
-161 ILE 197 ALA 199 -0.57100
-162 GLU 198 LYS 200 -0.77539
-163 GLU 198 MET 201 -0.40166
-164 ALA 199 MET 201 -1.57394
-165 ALA 199 GLN 202 -0.72253
-166 LYS 200 GLN 202 -2.77972
-167 LYS 200 GLU 203 -0.69712
-168 MET 201 GLU 203 -0.98643
-169 MET 201 LEU 204 -0.37051
-170 GLN 202 LEU 204 -1.05578
-171 GLN 202 ALA 205 -0.52294
-172 GLU 203 ALA 205 -1.20107
-173 GLU 203 GLN 206 -0.43479
-174 LEU 204 GLN 206 -1.22900
-175 LEU 204 VAL 207 -0.47314
-176 ALA 205 VAL 207 -0.74546
-177 SER 208 LYS 210 -0.83171
-178 SER 208 LEU 211 -0.30117
-179 GLN 209 LEU 211 -0.70558
-180 GLN 209 MET 212 -0.35435
-181 LYS 210 MET 212 -1.45065
-182 LYS 210 GLU 213 -0.55548
-183 LEU 211 GLU 213 -1.34962
-184 LEU 211 ILE 214 -0.67727
-185 MET 212 ILE 214 -1.19634
-186 MET 212 ALA 215 -0.46921
-187 GLU 213 ALA 215 -0.77106
-Helix 1 123 131
-Helix 2 135 142
-Helix 3 149 159
-Helix 4 174 190
-Helix 5 193 199
-Helix 6 200 208
-Helix 7 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 31 36 91 86
-antiparallel beta 4 41 44 80 77
-antiparallel beta 5 47 52 72 67
-antiparallel beta 6 88 91 98 95
-antiparallel beta 7 95 101 114 108
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 32 37 92 87
- beta 42 45 81 78
- beta 48 53 73 68
- beta 89 92 99 96
- beta 96 102 115 109
- helix 124 132
- helix 136 143
- helix 150 160
- helix 175 191
- helix 194 200
- helix 201 209
- helix 210 216
- roznica 0.542043730271528 1
- roznica 0.537582385873044 1
- roznica 0.533100703821450 1
- roznica 0.528612650709907 1
- roznica 0.524130896022629 1
- roznica 0.519666800729426 1
- roznica 0.515230429501403 1
- roznica 0.510830582174748 1
- roznica 0.506474842346647 1
- roznica 0.502169640081060 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 LEU 5 THR 30
- 3 ASP 6 THR 29
- 4 ASP 6 THR 30
- 5 VAL 7 PRO 9
- 6 VAL 7 LYS 27
- 7 VAL 7 ASN 28
- 8 VAL 7 THR 29
- 9 VAL 7 THR 30
- 10 THR 8 LEU 10
- 11 THR 8 LYS 27
- 12 THR 8 ASN 28
- 13 PRO 9 LYS 27
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 ILE 51
- 40 ILE 14 HIS 52
- 41 ILE 14 VAL 53
- 42 GLU 15 MET 17
- 43 GLU 15 GLY 18
- 44 GLU 15 GLY 19
- 45 GLU 15 VAL 20
- 46 GLU 15 MET 21
- 47 GLU 15 LEU 221
- 48 THR 16 GLY 18
- 49 THR 16 GLY 19
- 50 THR 16 LEU 220
- 51 THR 16 LEU 221
- 52 MET 17 GLY 19
- 53 MET 17 LEU 221
- 54 GLY 19 LYS 59
- 55 GLY 19 ARG 60
- 56 GLY 19 ALA 61
- 57 VAL 20 LYS 59
- 58 VAL 20 ARG 60
- 59 VAL 20 ALA 61
- 60 THR 23 ILE 25
- 61 ALA 26 ASN 28
- 62 LYS 27 THR 29
- 63 THR 30 PRO 32
- 64 ILE 31 ILE 91
- 65 ILE 31 ASP 92
- 66 PRO 32 ASP 90
- 67 PRO 32 ILE 91
- 68 PRO 32 ASP 92
- 69 THR 33 PHE 89
- 70 THR 33 ASP 90
- 71 LYS 34 THR 88
- 72 LYS 34 PHE 89
- 73 HIS 35 VAL 87
- 74 HIS 35 THR 88
- 75 SER 36 GLU 86
- 76 SER 36 VAL 87
- 77 GLN 37 GLU 86
- 78 VAL 38 ASN 218
- 79 VAL 38 ARG 219
- 80 PHE 39 PRO 83
- 81 PHE 39 GLN 84
- 82 PHE 39 ASN 218
- 83 PHE 39 ARG 219
- 84 PHE 39 LEU 220
- 85 SER 40 ALA 42
- 86 SER 40 ARG 80
- 87 SER 40 GLY 81
- 88 SER 40 MET 82
- 89 SER 40 PRO 83
- 90 SER 40 ARG 219
- 91 SER 40 LEU 220
- 92 THR 41 GLU 43
- 93 THR 41 ARG 80
- 94 THR 41 LEU 220
- 95 THR 41 LEU 221
- 96 ALA 42 PRO 79
- 97 ALA 42 ARG 80
- 98 GLU 43 ASN 45
- 99 GLU 43 ALA 78
-100 GLU 43 PRO 79
-101 GLU 43 ARG 80
-102 ASP 44 GLN 46
-103 ASP 44 PRO 77
-104 ASP 44 ALA 78
-105 ASP 44 PRO 79
-106 ASN 45 SER 47
-107 SER 47 ASP 73
-108 SER 47 GLY 74
-109 SER 47 ILE 75
-110 ALA 48 ASN 71
-111 ALA 48 LEU 72
-112 ALA 48 ASP 73
-113 VAL 49 PHE 70
-114 VAL 49 ASN 71
-115 VAL 49 LEU 72
-116 VAL 49 LEU 222
-117 VAL 49 THR 223
-118 SER 50 GLN 69
-119 SER 50 PHE 70
-120 ILE 51 GLY 68
-121 ILE 51 GLN 69
-122 HIS 52 SER 66
-123 HIS 52 LEU 67
-124 HIS 52 GLY 68
-125 HIS 52 GLN 69
-126 VAL 53 LYS 65
-127 VAL 53 SER 66
-128 VAL 53 LEU 67
-129 LEU 54 ASN 64
-130 LEU 54 LYS 65
-131 LEU 54 SER 66
-132 GLN 55 ASN 64
-133 ARG 58 ARG 60
-134 LYS 59 ALA 61
-135 ARG 60 ALA 62
-136 ARG 60 ASP 63
-137 ALA 61 ASP 63
-138 ALA 62 ASN 64
-139 LYS 65 LEU 67
-140 SER 66 GLY 68
-141 LEU 72 GLY 74
-142 ILE 75 PRO 77
-143 ALA 78 ARG 80
-144 PRO 79 GLY 81
-145 ARG 80 MET 82
-146 GLY 81 PRO 83
-147 PRO 83 ILE 85
-148 GLN 84 LYS 102
-149 ILE 85 ALA 101
-150 ILE 85 LYS 102
-151 GLU 86 SER 100
-152 GLU 86 ALA 101
-153 THR 88 ASP 90
-154 THR 88 HIS 98
-155 THR 88 VAL 99
-156 PHE 89 LEU 97
-157 PHE 89 HIS 98
-158 ASP 90 ILE 96
-159 ASP 90 LEU 97
-160 ASP 90 HIS 98
-161 ILE 91 ALA 93
-162 ILE 91 ASP 94
-163 ILE 91 GLY 95
-164 ILE 91 ILE 96
-165 ILE 91 LEU 97
-166 ASP 92 ASP 94
-167 ASP 92 GLY 95
-168 ALA 93 GLY 95
-169 GLY 95 LYS 115
-170 ILE 96 THR 113
-171 ILE 96 ILE 114
-172 ILE 96 LYS 115
-173 LEU 97 ILE 112
-174 LEU 97 THR 113
-175 HIS 98 LYS 111
-176 HIS 98 ILE 112
-177 HIS 98 THR 113
-178 VAL 99 GLN 110
-179 VAL 99 LYS 111
-180 SER 100 GLU 109
-181 SER 100 GLN 110
-182 ALA 101 LYS 108
-183 ALA 101 GLU 109
-184 LYS 102 LYS 104
-185 LYS 102 ASN 105
-186 LYS 102 SER 106
-187 LYS 102 GLY 107
-188 LYS 102 LYS 108
-189 ASP 103 ASN 105
-190 ASP 103 SER 106
-191 LYS 104 SER 106
-192 ASN 105 GLY 107
-193 SER 106 LYS 108
-194 ILE 114 ALA 116
-195 ILE 114 SER 117
-196 LYS 115 SER 117
-197 ALA 116 SER 118
-198 GLY 119 ASN 121
-199 LEU 120 GLU 122
-200 LEU 120 ASP 123
-201 LEU 120 GLU 124
-202 ASN 121 ASP 123
-203 ASN 121 GLU 124
-204 GLU 122 GLU 124
-205 GLU 122 ILE 125
-206 ASP 123 ILE 125
-207 ASP 123 GLN 126
-208 GLU 124 GLN 126
-209 GLU 124 LYS 127
-210 ILE 125 LYS 127
-211 ILE 125 MET 128
-212 ILE 125 VAL 129
-213 GLN 126 MET 128
-214 GLN 126 VAL 129
-215 GLN 126 ARG 130
-216 LYS 127 VAL 129
-217 LYS 127 ARG 130
-218 LYS 127 ASP 131
-219 MET 128 ARG 130
-220 MET 128 ASP 131
-221 VAL 129 ASP 131
-222 VAL 129 ALA 132
-223 ARG 130 ALA 132
-224 ARG 130 GLU 133
-225 ASP 131 GLU 133
-226 ASP 131 ALA 134
-227 ASP 131 ASN 135
-228 ALA 132 ALA 134
-229 ALA 132 ASN 135
-230 GLU 133 ASN 135
-231 GLU 133 ALA 136
-232 ALA 134 ALA 136
-233 ASN 135 GLU 137
-234 ASN 135 ALA 138
-235 ALA 136 ALA 138
-236 ALA 136 ASP 139
-237 ALA 136 ARG 140
-238 GLU 137 ASP 139
-239 GLU 137 ARG 140
-240 GLU 137 LYS 141
-241 ALA 138 ARG 140
-242 ALA 138 LYS 141
-243 ASP 139 LYS 141
-244 ASP 139 PHE 142
-245 ARG 140 PHE 142
-246 ARG 140 GLU 143
-247 LYS 141 GLU 143
-248 LYS 141 GLU 144
-249 PHE 142 GLU 144
-250 PHE 142 LEU 145
-251 GLU 143 LEU 145
-252 GLU 143 VAL 146
-253 GLU 143 GLN 147
-254 GLU 144 VAL 146
-255 GLU 144 GLN 147
-256 LEU 145 GLN 147
-257 LEU 145 THR 148
-258 VAL 146 THR 148
-259 VAL 146 ARG 149
-260 VAL 146 ASN 150
-261 GLN 147 ARG 149
-262 GLN 147 ASN 150
-263 THR 148 ASN 150
-264 THR 148 GLN 151
-265 ARG 149 GLN 151
-266 ARG 149 GLY 152
-267 ARG 149 ASP 153
-268 ASN 150 GLY 152
-269 ASN 150 ASP 153
-270 GLN 151 ASP 153
-271 GLN 151 HIS 154
-272 GLY 152 HIS 154
-273 GLY 152 LEU 155
-274 GLY 152 LEU 156
-275 ASP 153 LEU 155
-276 ASP 153 LEU 156
-277 ASP 153 HIS 157
-278 HIS 154 LEU 156
-279 HIS 154 HIS 157
-280 HIS 154 SER 158
-281 LEU 155 HIS 157
-282 LEU 155 SER 158
-283 LEU 155 THR 159
-284 LEU 156 SER 158
-285 LEU 156 THR 159
-286 HIS 157 THR 159
-287 HIS 157 ARG 160
-288 SER 158 ARG 160
-289 SER 158 LYS 161
-290 SER 158 GLN 162
-291 THR 159 LYS 161
-292 THR 159 GLN 162
-293 ARG 160 GLN 162
-294 ARG 160 VAL 163
-295 LYS 161 VAL 163
-296 LYS 161 GLU 164
-297 GLN 162 GLU 164
-298 GLN 162 GLU 165
-299 VAL 163 GLU 165
-300 VAL 163 ALA 166
-301 GLU 164 ALA 166
-302 GLU 164 GLY 167
-303 GLU 165 GLY 167
-304 ALA 166 ASP 168
-305 ALA 166 LYS 169
-306 GLY 167 LYS 169
-307 ASP 168 LEU 170
-308 LEU 170 ALA 172
-309 LEU 170 ASP 173
-310 LEU 170 ASP 174
-311 PRO 171 ASP 173
-312 PRO 171 ASP 174
-313 PRO 171 LYS 175
-314 ALA 172 ASP 174
-315 ALA 172 LYS 175
-316 ASP 173 LYS 175
-317 ASP 173 THR 176
-318 ASP 174 THR 176
-319 ASP 174 ALA 177
-320 LYS 175 ALA 177
-321 LYS 175 ILE 178
-322 LYS 175 GLU 179
-323 THR 176 ILE 178
-324 THR 176 GLU 179
-325 THR 176 SER 180
-326 ALA 177 GLU 179
-327 ALA 177 SER 180
-328 ALA 177 ALA 181
-329 ILE 178 SER 180
-330 ILE 178 ALA 181
-331 ILE 178 LEU 182
-332 GLU 179 ALA 181
-333 GLU 179 LEU 182
-334 SER 180 LEU 182
-335 SER 180 THR 183
-336 ALA 181 THR 183
-337 ALA 181 ALA 184
-338 ALA 181 LEU 185
-339 LEU 182 ALA 184
-340 LEU 182 LEU 185
-341 THR 183 LEU 185
-342 THR 183 GLU 186
-343 ALA 184 GLU 186
-344 ALA 184 THR 187
-345 LEU 185 THR 187
-346 LEU 185 ALA 188
-347 GLU 186 ALA 188
-348 GLU 186 LEU 189
-349 THR 187 LEU 189
-350 THR 187 LYS 190
-351 ALA 188 LYS 190
-352 LEU 189 GLY 191
-353 GLY 191 ASP 193
-354 GLU 192 LYS 194
-355 ASP 193 ALA 195
-356 ASP 193 ALA 196
-357 LYS 194 ALA 196
-358 LYS 194 ILE 197
-359 LYS 194 GLU 198
-360 ALA 195 ILE 197
-361 ALA 195 GLU 198
-362 ALA 196 GLU 198
-363 ALA 196 ALA 199
-364 ILE 197 ALA 199
-365 ILE 197 LYS 200
-366 GLU 198 LYS 200
-367 GLU 198 MET 201
-368 ALA 199 MET 201
-369 ALA 199 GLN 202
-370 ALA 199 GLU 203
-371 LYS 200 GLN 202
-372 LYS 200 GLU 203
-373 LYS 200 LEU 204
-374 MET 201 GLU 203
-375 MET 201 LEU 204
-376 MET 201 ALA 205
-377 GLN 202 LEU 204
-378 GLN 202 ALA 205
-379 GLN 202 GLN 206
-380 GLU 203 ALA 205
-381 GLU 203 GLN 206
-382 LEU 204 GLN 206
-383 LEU 204 VAL 207
-384 ALA 205 VAL 207
-385 ALA 205 SER 208
-386 GLN 206 SER 208
-387 VAL 207 GLN 209
-388 SER 208 LYS 210
-389 SER 208 LEU 211
-390 GLN 209 LEU 211
-391 GLN 209 MET 212
-392 LYS 210 MET 212
-393 LYS 210 GLU 213
-394 LYS 210 ILE 214
-395 LEU 211 GLU 213
-396 LEU 211 ILE 214
-397 LEU 211 ALA 215
-398 MET 212 ILE 214
-399 MET 212 ALA 215
-400 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -224.234358000187
- VDW energy between peptide-group centers: -273.404969675282
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.65784
- 2 VAL 7 ASN 28 -0.59776
- 3 VAL 7 THR 29 -0.66948
- 4 THR 8 LYS 27 -0.32524
- 5 PRO 9 LYS 27 -0.39373
- 6 LEU 10 ALA 26 -0.49551
- 7 LEU 10 GLN 55 -0.68667
- 8 LEU 10 GLY 56 -0.47637
- 9 SER 11 ILE 25 -0.66487
- 10 SER 11 GLN 55 -1.61439
- 11 LEU 12 THR 23 -0.46309
- 12 LEU 12 LEU 24 -0.40527
- 13 LEU 12 LEU 54 -0.46856
- 14 GLY 13 THR 22 -0.32828
- 15 GLY 13 VAL 53 -0.52138
- 16 GLU 15 GLY 19 -0.56861
- 17 GLU 15 VAL 20 -0.92614
- 18 THR 16 GLY 18 -2.10027
- 19 GLY 19 ARG 60 -0.57111
- 20 VAL 20 LYS 59 -0.49842
- 21 VAL 20 ARG 60 -0.69024
- 22 ALA 26 ASN 28 -0.58378
- 23 PRO 32 ILE 91 -0.45171
- 24 THR 33 ASP 90 -0.53333
- 25 LYS 34 THR 88 -0.36200
- 26 LYS 34 PHE 89 -0.37762
- 27 HIS 35 THR 88 -0.47756
- 28 SER 36 VAL 87 -0.74921
- 29 PHE 39 ARG 219 -0.85305
- 30 THR 41 ARG 80 -0.31964
- 31 ALA 42 ARG 80 -0.42528
- 32 GLU 43 ASN 45 -0.52634
- 33 GLU 43 PRO 79 -1.26949
- 34 ASP 44 ALA 78 -0.31945
- 35 SER 47 ASP 73 -0.33843
- 36 SER 47 GLY 74 -0.46763
- 37 ALA 48 ASN 71 -0.30979
- 38 ALA 48 LEU 72 -0.78942
- 39 VAL 49 ASN 71 -0.46824
- 40 VAL 49 THR 223 -0.70920
- 41 SER 50 PHE 70 -0.53326
- 42 ILE 51 GLN 69 -0.61165
- 43 HIS 52 GLY 68 -0.80805
- 44 VAL 53 SER 66 -1.23599
- 45 LEU 54 ASN 64 -0.41392
- 46 LEU 54 LYS 65 -0.63793
- 47 ARG 60 ALA 62 -1.10303
- 48 ALA 61 ASP 63 -0.94479
- 49 PRO 79 GLY 81 -0.58535
- 50 ILE 85 ALA 101 -0.67352
- 51 ILE 85 LYS 102 -0.33915
- 52 GLU 86 ALA 101 -0.43888
- 53 PHE 89 HIS 98 -0.52432
- 54 ASP 90 LEU 97 -0.67688
- 55 ILE 91 GLY 95 -0.43346
- 56 ILE 91 ILE 96 -0.44192
- 57 ASP 92 ASP 94 -1.13345
- 58 ILE 96 ILE 114 -0.32842
- 59 LEU 97 THR 113 -0.51599
- 60 HIS 98 ILE 112 -0.54021
- 61 VAL 99 LYS 111 -0.57207
- 62 SER 100 GLU 109 -0.45404
- 63 SER 100 GLN 110 -0.58980
- 64 ALA 101 GLU 109 -0.41176
- 65 LYS 102 GLY 107 -1.06773
- 66 LYS 102 LYS 108 -0.33336
- 67 ASP 103 ASN 105 -0.58264
- 68 LYS 115 SER 117 -0.99397
- 69 LEU 120 GLU 124 -0.48866
- 70 ASN 121 ASP 123 -1.47913
- 71 ASN 121 GLU 124 -1.09617
- 72 GLU 122 GLU 124 -2.63462
- 73 GLU 122 ILE 125 -0.39784
- 74 ASP 123 ILE 125 -0.51347
- 75 GLU 124 GLN 126 -0.84588
- 76 GLU 124 LYS 127 -0.46434
- 77 ILE 125 LYS 127 -1.88109
- 78 ILE 125 MET 128 -0.51765
- 79 GLN 126 MET 128 -2.16322
- 80 GLN 126 VAL 129 -1.28032
- 81 LYS 127 VAL 129 -1.60447
- 82 LYS 127 ARG 130 -0.68597
- 83 MET 128 ARG 130 -0.94408
- 84 MET 128 ASP 131 -0.49140
- 85 VAL 129 ASP 131 -1.01909
- 86 ASP 131 GLU 133 -1.07878
- 87 ASP 131 ALA 134 -0.41649
- 88 ALA 132 ALA 134 -1.01096
- 89 ALA 132 ASN 135 -0.88004
- 90 GLU 133 ASN 135 -2.83483
- 91 ASN 135 GLU 137 -0.93368
- 92 ASN 135 ALA 138 -0.39762
- 93 ALA 136 ALA 138 -1.21391
- 94 ALA 136 ASP 139 -0.74108
- 95 GLU 137 ASP 139 -3.54333
- 96 GLU 137 ARG 140 -1.10779
- 97 ALA 138 ARG 140 -1.38665
- 98 ALA 138 LYS 141 -0.71000
- 99 ASP 139 LYS 141 -1.26668
-100 LYS 141 GLU 143 -1.12946
-101 LYS 141 GLU 144 -0.40781
-102 PHE 142 GLU 144 -0.96693
-103 PHE 142 LEU 145 -0.50308
-104 GLU 143 LEU 145 -2.58064
-105 GLU 143 VAL 146 -0.64349
-106 GLU 144 VAL 146 -0.72420
-107 GLU 144 GLN 147 -0.40253
-108 LEU 145 GLN 147 -1.26038
-109 GLN 147 ARG 149 -0.93443
-110 GLN 147 ASN 150 -0.47392
-111 THR 148 ASN 150 -1.24169
-112 THR 148 GLN 151 -0.45043
-113 ARG 149 GLN 151 -3.38725
-114 ARG 149 GLY 152 -0.85575
-115 ASN 150 GLY 152 -0.99601
-116 ASN 150 ASP 153 -0.31454
-117 GLN 151 ASP 153 -1.00900
-118 GLN 151 HIS 154 -0.48148
-119 GLY 152 HIS 154 -2.24335
-120 GLY 152 LEU 155 -0.73877
-121 ASP 153 LEU 155 -1.24718
-122 ASP 153 LEU 156 -0.49612
-123 HIS 154 LEU 156 -0.87698
-124 HIS 154 HIS 157 -0.43261
-125 LEU 155 HIS 157 -0.89960
-126 LEU 155 SER 158 -0.53974
-127 LEU 156 SER 158 -1.16455
-128 LEU 156 THR 159 -0.60466
-129 HIS 157 THR 159 -0.97240
-130 SER 158 LYS 161 -0.34029
-131 THR 159 LYS 161 -1.02466
-132 THR 159 GLN 162 -0.31596
-133 ARG 160 GLN 162 -0.56163
-134 LYS 161 VAL 163 -0.93790
-135 VAL 163 GLU 165 -0.77119
-136 VAL 163 ALA 166 -0.50986
-137 GLU 164 ALA 166 -3.20165
-138 ALA 166 ASP 168 -1.04701
-139 ALA 166 LYS 169 -0.48270
-140 GLY 167 LYS 169 -0.79866
-141 PRO 171 ASP 173 -1.27137
-142 PRO 171 ASP 174 -0.61442
-143 ALA 172 ASP 174 -1.26686
-144 ALA 172 LYS 175 -0.39547
-145 ASP 173 LYS 175 -0.79056
-146 ASP 174 THR 176 -0.87457
-147 LYS 175 ALA 177 -0.67819
-148 LYS 175 ILE 178 -0.34633
-149 THR 176 ILE 178 -0.91543
-150 THR 176 GLU 179 -0.45681
-151 ALA 177 GLU 179 -1.21766
-152 ALA 177 SER 180 -0.62810
-153 ILE 178 SER 180 -1.45039
-154 ILE 178 ALA 181 -0.64100
-155 GLU 179 ALA 181 -0.96888
-156 GLU 179 LEU 182 -0.38579
-157 SER 180 LEU 182 -1.05144
-158 SER 180 THR 183 -0.38789
-159 ALA 181 THR 183 -1.15769
-160 ALA 181 ALA 184 -0.50214
-161 LEU 182 ALA 184 -1.14921
-162 LEU 182 LEU 185 -0.49664
-163 THR 183 LEU 185 -1.17703
-164 THR 183 GLU 186 -0.42828
-165 ALA 184 GLU 186 -1.14600
-166 ALA 184 THR 187 -0.48733
-167 LEU 185 THR 187 -1.15776
-168 LEU 185 ALA 188 -0.42922
-169 GLU 186 ALA 188 -0.90222
-170 GLU 186 LEU 189 -0.34584
-171 THR 187 LEU 189 -1.25260
-172 ALA 188 LYS 190 -0.93060
-173 ASP 193 ALA 195 -1.05922
-174 ASP 193 ALA 196 -0.36199
-175 LYS 194 ALA 196 -0.90900
-176 LYS 194 ILE 197 -0.54414
-177 ALA 195 ILE 197 -1.48627
-178 ALA 195 GLU 198 -0.80472
-179 ALA 196 GLU 198 -1.45256
-180 ALA 196 ALA 199 -0.30179
-181 ILE 197 ALA 199 -0.57549
-182 GLU 198 LYS 200 -0.85811
-183 GLU 198 MET 201 -0.41611
-184 ALA 199 MET 201 -1.46268
-185 ALA 199 GLN 202 -0.71123
-186 LYS 200 GLN 202 -2.52926
-187 LYS 200 GLU 203 -0.66211
-188 MET 201 GLU 203 -0.96376
-189 MET 201 LEU 204 -0.37574
-190 GLN 202 LEU 204 -1.05982
-191 GLN 202 ALA 205 -0.53536
-192 GLU 203 ALA 205 -1.21038
-193 GLU 203 GLN 206 -0.42765
-194 LEU 204 GLN 206 -1.17775
-195 LEU 204 VAL 207 -0.47404
-196 ALA 205 VAL 207 -0.74409
-197 SER 208 LYS 210 -0.82232
-198 SER 208 LEU 211 -0.30408
-199 GLN 209 LEU 211 -0.71137
-200 GLN 209 MET 212 -0.35707
-201 LYS 210 MET 212 -1.45183
-202 LYS 210 GLU 213 -0.54914
-203 LEU 211 GLU 213 -1.32016
-204 LEU 211 ILE 214 -0.66622
-205 MET 212 ILE 214 -1.19487
-206 MET 212 ALA 215 -0.47719
-207 GLU 213 ALA 215 -0.79667
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.65784
- 2 VAL 7 THR 29 -0.66948
- 3 PRO 9 LYS 27 -0.39373
- 4 LEU 10 ALA 26 -0.49551
- 5 LEU 10 GLY 56 -0.47637
- 6 SER 11 ILE 25 -0.66487
- 7 SER 11 GLN 55 -1.61439
- 8 LEU 12 THR 23 -0.46309
- 9 LEU 12 LEU 54 -0.46856
- 10 GLY 13 THR 22 -0.32828
- 11 GLY 13 VAL 53 -0.52138
- 12 GLU 15 VAL 20 -0.92614
- 13 THR 16 GLY 18 -2.10027
- 14 VAL 20 ARG 60 -0.69024
- 15 ALA 26 ASN 28 -0.58378
- 16 PRO 32 ILE 91 -0.45171
- 17 THR 33 ASP 90 -0.53333
- 18 LYS 34 PHE 89 -0.37762
- 19 HIS 35 THR 88 -0.47756
- 20 SER 36 VAL 87 -0.74921
- 21 PHE 39 ARG 219 -0.85305
- 22 ALA 42 ARG 80 -0.42528
- 23 GLU 43 ASN 45 -0.52634
- 24 GLU 43 PRO 79 -1.26949
- 25 ASP 44 ALA 78 -0.31945
- 26 SER 47 GLY 74 -0.46763
- 27 ALA 48 LEU 72 -0.78942
- 28 VAL 49 ASN 71 -0.46824
- 29 VAL 49 THR 223 -0.70920
- 30 SER 50 PHE 70 -0.53326
- 31 ILE 51 GLN 69 -0.61165
- 32 HIS 52 GLY 68 -0.80805
- 33 VAL 53 SER 66 -1.23599
- 34 LEU 54 LYS 65 -0.63793
- 35 ARG 60 ALA 62 -1.10303
- 36 ALA 61 ASP 63 -0.94479
- 37 PRO 79 GLY 81 -0.58535
- 38 ILE 85 ALA 101 -0.67352
- 39 PHE 89 HIS 98 -0.52432
- 40 ASP 90 LEU 97 -0.67688
- 41 ILE 91 ILE 96 -0.44192
- 42 ASP 92 ASP 94 -1.13345
- 43 ILE 96 ILE 114 -0.32842
- 44 LEU 97 THR 113 -0.51599
- 45 HIS 98 ILE 112 -0.54021
- 46 VAL 99 LYS 111 -0.57207
- 47 SER 100 GLN 110 -0.58980
- 48 ALA 101 GLU 109 -0.41176
- 49 LYS 102 GLY 107 -1.06773
- 50 ASP 103 ASN 105 -0.58264
- 51 LYS 115 SER 117 -0.99397
- 52 LEU 120 GLU 124 -0.48866
- 53 ASN 121 ASP 123 -1.47913
- 54 ASN 121 GLU 124 -1.09617
- 55 GLU 122 GLU 124 -2.63462
- 56 GLU 122 ILE 125 -0.39784
- 57 ASP 123 ILE 125 -0.51347
- 58 GLU 124 GLN 126 -0.84588
- 59 GLU 124 LYS 127 -0.46434
- 60 ILE 125 LYS 127 -1.88109
- 61 ILE 125 MET 128 -0.51765
- 62 GLN 126 MET 128 -2.16322
- 63 GLN 126 VAL 129 -1.28032
- 64 LYS 127 VAL 129 -1.60447
- 65 LYS 127 ARG 130 -0.68597
- 66 MET 128 ARG 130 -0.94408
- 67 MET 128 ASP 131 -0.49140
- 68 VAL 129 ASP 131 -1.01909
- 69 ASP 131 GLU 133 -1.07878
- 70 ASP 131 ALA 134 -0.41649
- 71 ALA 132 ALA 134 -1.01096
- 72 ALA 132 ASN 135 -0.88004
- 73 GLU 133 ASN 135 -2.83483
- 74 ASN 135 GLU 137 -0.93368
- 75 ASN 135 ALA 138 -0.39762
- 76 ALA 136 ALA 138 -1.21391
- 77 ALA 136 ASP 139 -0.74108
- 78 GLU 137 ASP 139 -3.54333
- 79 GLU 137 ARG 140 -1.10779
- 80 ALA 138 ARG 140 -1.38665
- 81 ALA 138 LYS 141 -0.71000
- 82 ASP 139 LYS 141 -1.26668
- 83 LYS 141 GLU 143 -1.12946
- 84 LYS 141 GLU 144 -0.40781
- 85 PHE 142 GLU 144 -0.96693
- 86 PHE 142 LEU 145 -0.50308
- 87 GLU 143 LEU 145 -2.58064
- 88 GLU 143 VAL 146 -0.64349
- 89 GLU 144 VAL 146 -0.72420
- 90 GLU 144 GLN 147 -0.40253
- 91 LEU 145 GLN 147 -1.26038
- 92 GLN 147 ARG 149 -0.93443
- 93 GLN 147 ASN 150 -0.47392
- 94 THR 148 ASN 150 -1.24169
- 95 THR 148 GLN 151 -0.45043
- 96 ARG 149 GLN 151 -3.38725
- 97 ARG 149 GLY 152 -0.85575
- 98 ASN 150 GLY 152 -0.99601
- 99 ASN 150 ASP 153 -0.31454
-100 GLN 151 ASP 153 -1.00900
-101 GLN 151 HIS 154 -0.48148
-102 GLY 152 HIS 154 -2.24335
-103 GLY 152 LEU 155 -0.73877
-104 ASP 153 LEU 155 -1.24718
-105 ASP 153 LEU 156 -0.49612
-106 HIS 154 LEU 156 -0.87698
-107 HIS 154 HIS 157 -0.43261
-108 LEU 155 HIS 157 -0.89960
-109 LEU 155 SER 158 -0.53974
-110 LEU 156 SER 158 -1.16455
-111 LEU 156 THR 159 -0.60466
-112 HIS 157 THR 159 -0.97240
-113 SER 158 LYS 161 -0.34029
-114 THR 159 LYS 161 -1.02466
-115 THR 159 GLN 162 -0.31596
-116 ARG 160 GLN 162 -0.56163
-117 LYS 161 VAL 163 -0.93790
-118 VAL 163 GLU 165 -0.77119
-119 VAL 163 ALA 166 -0.50986
-120 GLU 164 ALA 166 -3.20165
-121 ALA 166 ASP 168 -1.04701
-122 ALA 166 LYS 169 -0.48270
-123 GLY 167 LYS 169 -0.79866
-124 PRO 171 ASP 173 -1.27137
-125 PRO 171 ASP 174 -0.61442
-126 ALA 172 ASP 174 -1.26686
-127 ALA 172 LYS 175 -0.39547
-128 ASP 173 LYS 175 -0.79056
-129 ASP 174 THR 176 -0.87457
-130 LYS 175 ALA 177 -0.67819
-131 LYS 175 ILE 178 -0.34633
-132 THR 176 ILE 178 -0.91543
-133 THR 176 GLU 179 -0.45681
-134 ALA 177 GLU 179 -1.21766
-135 ALA 177 SER 180 -0.62810
-136 ILE 178 SER 180 -1.45039
-137 ILE 178 ALA 181 -0.64100
-138 GLU 179 ALA 181 -0.96888
-139 GLU 179 LEU 182 -0.38579
-140 SER 180 LEU 182 -1.05144
-141 SER 180 THR 183 -0.38789
-142 ALA 181 THR 183 -1.15769
-143 ALA 181 ALA 184 -0.50214
-144 LEU 182 ALA 184 -1.14921
-145 LEU 182 LEU 185 -0.49664
-146 THR 183 LEU 185 -1.17703
-147 THR 183 GLU 186 -0.42828
-148 ALA 184 GLU 186 -1.14600
-149 ALA 184 THR 187 -0.48733
-150 LEU 185 THR 187 -1.15776
-151 LEU 185 ALA 188 -0.42922
-152 GLU 186 ALA 188 -0.90222
-153 GLU 186 LEU 189 -0.34584
-154 THR 187 LEU 189 -1.25260
-155 ALA 188 LYS 190 -0.93060
-156 ASP 193 ALA 195 -1.05922
-157 ASP 193 ALA 196 -0.36199
-158 LYS 194 ALA 196 -0.90900
-159 LYS 194 ILE 197 -0.54414
-160 ALA 195 ILE 197 -1.48627
-161 ALA 195 GLU 198 -0.80472
-162 ALA 196 GLU 198 -1.45256
-163 ALA 196 ALA 199 -0.30179
-164 ILE 197 ALA 199 -0.57549
-165 GLU 198 LYS 200 -0.85811
-166 GLU 198 MET 201 -0.41611
-167 ALA 199 MET 201 -1.46268
-168 ALA 199 GLN 202 -0.71123
-169 LYS 200 GLN 202 -2.52926
-170 LYS 200 GLU 203 -0.66211
-171 MET 201 GLU 203 -0.96376
-172 MET 201 LEU 204 -0.37574
-173 GLN 202 LEU 204 -1.05982
-174 GLN 202 ALA 205 -0.53536
-175 GLU 203 ALA 205 -1.21038
-176 GLU 203 GLN 206 -0.42765
-177 LEU 204 GLN 206 -1.17775
-178 LEU 204 VAL 207 -0.47404
-179 ALA 205 VAL 207 -0.74409
-180 SER 208 LYS 210 -0.82232
-181 SER 208 LEU 211 -0.30408
-182 GLN 209 LEU 211 -0.71137
-183 GLN 209 MET 212 -0.35707
-184 LYS 210 MET 212 -1.45183
-185 LYS 210 GLU 213 -0.54914
-186 LEU 211 GLU 213 -1.32016
-187 LEU 211 ILE 214 -0.66622
-188 MET 212 ILE 214 -1.19487
-189 MET 212 ALA 215 -0.47719
-190 GLU 213 ALA 215 -0.79667
-Helix 1 123 131
-Helix 2 135 142
-Helix 3 149 159
-Helix 4 174 190
-Helix 5 193 200
-Helix 6 201 208
-Helix 7 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 31 36 91 86
-antiparallel beta 4 41 44 80 77
-antiparallel beta 5 47 52 72 67
-antiparallel beta 6 88 91 98 95
-antiparallel beta 7 95 101 114 108
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 32 37 92 87
- beta 42 45 81 78
- beta 48 53 73 68
- beta 89 92 99 96
- beta 96 102 115 109
- helix 124 132
- helix 136 143
- helix 150 160
- helix 175 191
- helix 194 201
- helix 202 209
- helix 210 216
- roznica 0.497924854478649 1
- roznica 0.493740243982560 1
- roznica 0.489619164766530 1
- roznica 0.485564106119014 1
- roznica 0.481576818390150 1
- roznica 0.477658439279246 1
- roznica 0.473809591771657 1
- roznica 0.470030467503123 1
- roznica 0.466320910192803 1
- roznica 0.462680500300462 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 LEU 5 THR 30
- 3 ASP 6 THR 29
- 4 ASP 6 THR 30
- 5 VAL 7 PRO 9
- 6 VAL 7 LYS 27
- 7 VAL 7 ASN 28
- 8 VAL 7 THR 29
- 9 VAL 7 THR 30
- 10 THR 8 LEU 10
- 11 THR 8 LYS 27
- 12 THR 8 ASN 28
- 13 PRO 9 LYS 27
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 ILE 51
- 40 ILE 14 HIS 52
- 41 ILE 14 VAL 53
- 42 GLU 15 MET 17
- 43 GLU 15 GLY 18
- 44 GLU 15 GLY 19
- 45 GLU 15 VAL 20
- 46 GLU 15 MET 21
- 47 GLU 15 LEU 221
- 48 THR 16 GLY 18
- 49 THR 16 GLY 19
- 50 THR 16 LEU 220
- 51 THR 16 LEU 221
- 52 MET 17 GLY 19
- 53 MET 17 LEU 221
- 54 GLY 19 LYS 59
- 55 GLY 19 ARG 60
- 56 GLY 19 ALA 61
- 57 VAL 20 LYS 59
- 58 VAL 20 ARG 60
- 59 VAL 20 ALA 61
- 60 THR 23 ILE 25
- 61 ALA 26 ASN 28
- 62 LYS 27 THR 29
- 63 THR 30 PRO 32
- 64 ILE 31 ILE 91
- 65 ILE 31 ASP 92
- 66 PRO 32 ASP 90
- 67 PRO 32 ILE 91
- 68 PRO 32 ASP 92
- 69 THR 33 PHE 89
- 70 THR 33 ASP 90
- 71 LYS 34 THR 88
- 72 LYS 34 PHE 89
- 73 HIS 35 VAL 87
- 74 HIS 35 THR 88
- 75 SER 36 GLU 86
- 76 SER 36 VAL 87
- 77 GLN 37 GLU 86
- 78 VAL 38 ASN 218
- 79 VAL 38 ARG 219
- 80 PHE 39 PRO 83
- 81 PHE 39 GLN 84
- 82 PHE 39 ASN 218
- 83 PHE 39 ARG 219
- 84 PHE 39 LEU 220
- 85 SER 40 ALA 42
- 86 SER 40 ARG 80
- 87 SER 40 GLY 81
- 88 SER 40 MET 82
- 89 SER 40 PRO 83
- 90 SER 40 ARG 219
- 91 SER 40 LEU 220
- 92 THR 41 GLU 43
- 93 THR 41 ARG 80
- 94 THR 41 LEU 220
- 95 THR 41 LEU 221
- 96 ALA 42 PRO 79
- 97 ALA 42 ARG 80
- 98 GLU 43 ASN 45
- 99 GLU 43 ALA 78
-100 GLU 43 PRO 79
-101 GLU 43 ARG 80
-102 ASP 44 GLN 46
-103 ASP 44 PRO 77
-104 ASP 44 ALA 78
-105 ASP 44 PRO 79
-106 ASN 45 SER 47
-107 SER 47 ASP 73
-108 SER 47 GLY 74
-109 SER 47 ILE 75
-110 ALA 48 ASN 71
-111 ALA 48 LEU 72
-112 ALA 48 ASP 73
-113 VAL 49 PHE 70
-114 VAL 49 ASN 71
-115 VAL 49 LEU 72
-116 VAL 49 LEU 222
-117 VAL 49 THR 223
-118 SER 50 GLN 69
-119 SER 50 PHE 70
-120 SER 50 ASN 71
-121 ILE 51 GLY 68
-122 ILE 51 GLN 69
-123 HIS 52 SER 66
-124 HIS 52 LEU 67
-125 HIS 52 GLY 68
-126 HIS 52 GLN 69
-127 VAL 53 LYS 65
-128 VAL 53 SER 66
-129 VAL 53 LEU 67
-130 LEU 54 ASN 64
-131 LEU 54 LYS 65
-132 LEU 54 SER 66
-133 GLN 55 ASN 64
-134 ARG 58 ARG 60
-135 LYS 59 ALA 61
-136 ARG 60 ALA 62
-137 ARG 60 ASP 63
-138 ALA 61 ASP 63
-139 ALA 62 ASN 64
-140 LYS 65 LEU 67
-141 SER 66 GLY 68
-142 LEU 72 GLY 74
-143 ILE 75 PRO 77
-144 ALA 78 ARG 80
-145 PRO 79 GLY 81
-146 ARG 80 MET 82
-147 GLY 81 PRO 83
-148 PRO 83 ILE 85
-149 GLN 84 GLU 86
-150 GLN 84 LYS 102
-151 ILE 85 ALA 101
-152 ILE 85 LYS 102
-153 GLU 86 SER 100
-154 GLU 86 ALA 101
-155 VAL 87 SER 100
-156 THR 88 ASP 90
-157 THR 88 HIS 98
-158 THR 88 VAL 99
-159 PHE 89 LEU 97
-160 PHE 89 HIS 98
-161 ASP 90 ILE 96
-162 ASP 90 LEU 97
-163 ASP 90 HIS 98
-164 ILE 91 ALA 93
-165 ILE 91 ASP 94
-166 ILE 91 GLY 95
-167 ILE 91 ILE 96
-168 ILE 91 LEU 97
-169 ASP 92 ASP 94
-170 ASP 92 GLY 95
-171 ALA 93 GLY 95
-172 GLY 95 LYS 115
-173 ILE 96 THR 113
-174 ILE 96 ILE 114
-175 ILE 96 LYS 115
-176 LEU 97 ILE 112
-177 LEU 97 THR 113
-178 HIS 98 LYS 111
-179 HIS 98 ILE 112
-180 HIS 98 THR 113
-181 VAL 99 GLN 110
-182 VAL 99 LYS 111
-183 SER 100 GLU 109
-184 SER 100 GLN 110
-185 ALA 101 LYS 108
-186 ALA 101 GLU 109
-187 LYS 102 LYS 104
-188 LYS 102 ASN 105
-189 LYS 102 SER 106
-190 LYS 102 GLY 107
-191 LYS 102 LYS 108
-192 ASP 103 ASN 105
-193 ASP 103 SER 106
-194 LYS 104 SER 106
-195 ASN 105 GLY 107
-196 SER 106 LYS 108
-197 ILE 114 ALA 116
-198 ILE 114 SER 117
-199 LYS 115 SER 117
-200 ALA 116 SER 118
-201 LEU 120 GLU 122
-202 LEU 120 ASP 123
-203 LEU 120 GLU 124
-204 ASN 121 ASP 123
-205 ASN 121 GLU 124
-206 GLU 122 GLU 124
-207 GLU 122 ILE 125
-208 ASP 123 ILE 125
-209 ASP 123 GLN 126
-210 GLU 124 GLN 126
-211 GLU 124 LYS 127
-212 ILE 125 LYS 127
-213 ILE 125 MET 128
-214 ILE 125 VAL 129
-215 GLN 126 MET 128
-216 GLN 126 VAL 129
-217 GLN 126 ARG 130
-218 LYS 127 VAL 129
-219 LYS 127 ARG 130
-220 LYS 127 ASP 131
-221 MET 128 ARG 130
-222 MET 128 ASP 131
-223 VAL 129 ASP 131
-224 VAL 129 ALA 132
-225 ARG 130 ALA 132
-226 ARG 130 GLU 133
-227 ASP 131 GLU 133
-228 ASP 131 ALA 134
-229 ASP 131 ASN 135
-230 ALA 132 ALA 134
-231 ALA 132 ASN 135
-232 GLU 133 ASN 135
-233 ALA 134 ALA 136
-234 ASN 135 GLU 137
-235 ASN 135 ALA 138
-236 ALA 136 ALA 138
-237 ALA 136 ASP 139
-238 ALA 136 ARG 140
-239 GLU 137 ASP 139
-240 GLU 137 ARG 140
-241 GLU 137 LYS 141
-242 ALA 138 ARG 140
-243 ALA 138 LYS 141
-244 ASP 139 LYS 141
-245 ASP 139 PHE 142
-246 ARG 140 PHE 142
-247 ARG 140 GLU 143
-248 LYS 141 GLU 143
-249 LYS 141 GLU 144
-250 PHE 142 GLU 144
-251 PHE 142 LEU 145
-252 GLU 143 LEU 145
-253 GLU 143 VAL 146
-254 GLU 143 GLN 147
-255 GLU 144 VAL 146
-256 GLU 144 GLN 147
-257 LEU 145 GLN 147
-258 LEU 145 THR 148
-259 VAL 146 THR 148
-260 VAL 146 ARG 149
-261 VAL 146 ASN 150
-262 GLN 147 ARG 149
-263 GLN 147 ASN 150
-264 THR 148 ASN 150
-265 THR 148 GLN 151
-266 ARG 149 GLN 151
-267 ARG 149 GLY 152
-268 ARG 149 ASP 153
-269 ASN 150 GLY 152
-270 ASN 150 ASP 153
-271 GLN 151 ASP 153
-272 GLN 151 HIS 154
-273 GLY 152 HIS 154
-274 GLY 152 LEU 155
-275 GLY 152 LEU 156
-276 ASP 153 LEU 155
-277 ASP 153 LEU 156
-278 ASP 153 HIS 157
-279 HIS 154 LEU 156
-280 HIS 154 HIS 157
-281 HIS 154 SER 158
-282 LEU 155 HIS 157
-283 LEU 155 SER 158
-284 LEU 155 THR 159
-285 LEU 156 SER 158
-286 LEU 156 THR 159
-287 HIS 157 THR 159
-288 HIS 157 ARG 160
-289 SER 158 ARG 160
-290 SER 158 LYS 161
-291 SER 158 GLN 162
-292 THR 159 LYS 161
-293 THR 159 GLN 162
-294 ARG 160 GLN 162
-295 ARG 160 VAL 163
-296 LYS 161 VAL 163
-297 LYS 161 GLU 164
-298 GLN 162 GLU 164
-299 GLN 162 GLU 165
-300 VAL 163 GLU 165
-301 VAL 163 ALA 166
-302 GLU 164 ALA 166
-303 GLU 164 GLY 167
-304 GLU 165 GLY 167
-305 ALA 166 ASP 168
-306 ALA 166 LYS 169
-307 GLY 167 LYS 169
-308 ASP 168 LEU 170
-309 LEU 170 ALA 172
-310 LEU 170 ASP 173
-311 LEU 170 ASP 174
-312 PRO 171 ASP 173
-313 PRO 171 ASP 174
-314 PRO 171 LYS 175
-315 ALA 172 ASP 174
-316 ALA 172 LYS 175
-317 ASP 173 LYS 175
-318 ASP 173 THR 176
-319 ASP 174 THR 176
-320 ASP 174 ALA 177
-321 LYS 175 ALA 177
-322 LYS 175 ILE 178
-323 LYS 175 GLU 179
-324 THR 176 ILE 178
-325 THR 176 GLU 179
-326 ALA 177 GLU 179
-327 ALA 177 SER 180
-328 ALA 177 ALA 181
-329 ILE 178 SER 180
-330 ILE 178 ALA 181
-331 ILE 178 LEU 182
-332 GLU 179 ALA 181
-333 GLU 179 LEU 182
-334 SER 180 LEU 182
-335 SER 180 THR 183
-336 ALA 181 THR 183
-337 ALA 181 ALA 184
-338 ALA 181 LEU 185
-339 LEU 182 ALA 184
-340 LEU 182 LEU 185
-341 THR 183 LEU 185
-342 THR 183 GLU 186
-343 ALA 184 GLU 186
-344 ALA 184 THR 187
-345 LEU 185 THR 187
-346 LEU 185 ALA 188
-347 GLU 186 ALA 188
-348 GLU 186 LEU 189
-349 THR 187 LEU 189
-350 THR 187 LYS 190
-351 ALA 188 LYS 190
-352 LEU 189 GLY 191
-353 GLY 191 ASP 193
-354 GLU 192 LYS 194
-355 ASP 193 ALA 195
-356 ASP 193 ALA 196
-357 LYS 194 ALA 196
-358 LYS 194 ILE 197
-359 LYS 194 GLU 198
-360 ALA 195 ILE 197
-361 ALA 195 GLU 198
-362 ALA 196 GLU 198
-363 ALA 196 ALA 199
-364 ILE 197 ALA 199
-365 ILE 197 LYS 200
-366 GLU 198 LYS 200
-367 GLU 198 MET 201
-368 ALA 199 MET 201
-369 ALA 199 GLN 202
-370 LYS 200 GLN 202
-371 LYS 200 GLU 203
-372 LYS 200 LEU 204
-373 MET 201 GLU 203
-374 MET 201 LEU 204
-375 MET 201 ALA 205
-376 GLN 202 LEU 204
-377 GLN 202 ALA 205
-378 GLU 203 ALA 205
-379 GLU 203 GLN 206
-380 LEU 204 GLN 206
-381 LEU 204 VAL 207
-382 ALA 205 VAL 207
-383 ALA 205 SER 208
-384 GLN 206 SER 208
-385 VAL 207 GLN 209
-386 SER 208 LYS 210
-387 SER 208 LEU 211
-388 GLN 209 LEU 211
-389 GLN 209 MET 212
-390 LYS 210 MET 212
-391 LYS 210 GLU 213
-392 LYS 210 ILE 214
-393 LEU 211 GLU 213
-394 LEU 211 ILE 214
-395 LEU 211 ALA 215
-396 MET 212 ILE 214
-397 MET 212 ALA 215
-398 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -219.018375145835
- VDW energy between peptide-group centers: -335.300437980076
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.65503
- 2 VAL 7 ASN 28 -0.60716
- 3 VAL 7 THR 29 -0.66734
- 4 THR 8 LYS 27 -0.33233
- 5 PRO 9 LYS 27 -0.40113
- 6 LEU 10 ALA 26 -0.48921
- 7 LEU 10 GLN 55 -0.66982
- 8 LEU 10 GLY 56 -0.44619
- 9 SER 11 ILE 25 -0.66889
- 10 SER 11 GLN 55 -1.50236
- 11 LEU 12 THR 23 -0.46789
- 12 LEU 12 LEU 24 -0.42144
- 13 LEU 12 LEU 54 -0.46365
- 14 GLY 13 THR 22 -0.30325
- 15 GLY 13 VAL 53 -0.53909
- 16 GLU 15 GLY 19 -0.66285
- 17 GLU 15 VAL 20 -0.85640
- 18 THR 16 GLY 18 -1.82449
- 19 GLY 19 ARG 60 -0.58870
- 20 VAL 20 LYS 59 -0.49057
- 21 VAL 20 ARG 60 -0.69685
- 22 ALA 26 ASN 28 -0.57939
- 23 PRO 32 ILE 91 -0.46492
- 24 THR 33 ASP 90 -0.52841
- 25 LYS 34 THR 88 -0.35260
- 26 LYS 34 PHE 89 -0.39132
- 27 HIS 35 THR 88 -0.48834
- 28 SER 36 VAL 87 -0.70920
- 29 PHE 39 ARG 219 -0.87101
- 30 THR 41 ARG 80 -0.32397
- 31 ALA 42 ARG 80 -0.36685
- 32 GLU 43 ASN 45 -0.56329
- 33 GLU 43 PRO 79 -1.01402
- 34 ASP 44 ALA 78 -0.32097
- 35 SER 47 ASP 73 -0.33942
- 36 SER 47 GLY 74 -0.44501
- 37 ALA 48 ASN 71 -0.30573
- 38 ALA 48 LEU 72 -0.67668
- 39 VAL 49 ASN 71 -0.44246
- 40 VAL 49 THR 223 -0.70226
- 41 SER 50 PHE 70 -0.55801
- 42 ILE 51 GLN 69 -0.62664
- 43 HIS 52 GLY 68 -0.79013
- 44 VAL 53 SER 66 -1.22579
- 45 LEU 54 ASN 64 -0.41637
- 46 LEU 54 LYS 65 -0.63129
- 47 ARG 60 ALA 62 -1.08619
- 48 ALA 61 ASP 63 -0.93325
- 49 PRO 79 GLY 81 -0.58156
- 50 ILE 85 ALA 101 -0.60057
- 51 ILE 85 LYS 102 -0.31953
- 52 GLU 86 ALA 101 -0.42329
- 53 PHE 89 HIS 98 -0.51618
- 54 ASP 90 LEU 97 -0.68634
- 55 ILE 91 GLY 95 -0.42803
- 56 ILE 91 ILE 96 -0.44122
- 57 ASP 92 ASP 94 -1.08841
- 58 ILE 96 ILE 114 -0.33666
- 59 LEU 97 THR 113 -0.51281
- 60 HIS 98 ILE 112 -0.54428
- 61 VAL 99 LYS 111 -0.53997
- 62 SER 100 GLU 109 -0.44270
- 63 SER 100 GLN 110 -0.57753
- 64 ALA 101 GLU 109 -0.40540
- 65 LYS 102 GLY 107 -1.06959
- 66 LYS 102 LYS 108 -0.31237
- 67 ASP 103 ASN 105 -0.55586
- 68 LYS 115 SER 117 -0.96648
- 69 LEU 120 GLU 124 -0.46703
- 70 ASN 121 ASP 123 -1.41332
- 71 ASN 121 GLU 124 -0.91893
- 72 GLU 122 GLU 124 -2.06949
- 73 GLU 122 ILE 125 -0.40062
- 74 ASP 123 ILE 125 -0.58868
- 75 GLU 124 GLN 126 -0.96722
- 76 GLU 124 LYS 127 -0.46322
- 77 ILE 125 LYS 127 -1.66333
- 78 ILE 125 MET 128 -0.52946
- 79 GLN 126 MET 128 -1.95128
- 80 GLN 126 VAL 129 -1.17005
- 81 LYS 127 VAL 129 -1.75609
- 82 LYS 127 ARG 130 -0.71807
- 83 MET 128 ARG 130 -0.97079
- 84 MET 128 ASP 131 -0.48920
- 85 VAL 129 ASP 131 -0.97927
- 86 ASP 131 GLU 133 -1.18191
- 87 ASP 131 ALA 134 -0.43047
- 88 ALA 132 ALA 134 -1.02366
- 89 ALA 132 ASN 135 -0.78825
- 90 GLU 133 ASN 135 -2.15995
- 91 ASN 135 GLU 137 -1.02750
- 92 ASN 135 ALA 138 -0.42561
- 93 ALA 136 ALA 138 -1.20585
- 94 ALA 136 ASP 139 -0.71972
- 95 GLU 137 ASP 139 -2.89711
- 96 GLU 137 ARG 140 -0.97296
- 97 ALA 138 ARG 140 -1.37599
- 98 ALA 138 LYS 141 -0.68426
- 99 ASP 139 LYS 141 -1.25379
-100 LYS 141 GLU 143 -1.20893
-101 LYS 141 GLU 144 -0.40855
-102 PHE 142 GLU 144 -0.96426
-103 PHE 142 LEU 145 -0.49504
-104 GLU 143 LEU 145 -2.18798
-105 GLU 143 VAL 146 -0.59369
-106 GLU 144 VAL 146 -0.77801
-107 GLU 144 GLN 147 -0.39987
-108 LEU 145 GLN 147 -1.18253
-109 GLN 147 ARG 149 -0.98770
-110 GLN 147 ASN 150 -0.47692
-111 THR 148 ASN 150 -1.24505
-112 THR 148 GLN 151 -0.43980
-113 ARG 149 GLN 151 -2.52563
-114 ARG 149 GLY 152 -0.73899
-115 ASN 150 GLY 152 -1.01667
-116 ASN 150 ASP 153 -0.32602
-117 GLN 151 ASP 153 -1.04434
-118 GLN 151 HIS 154 -0.51374
-119 GLY 152 HIS 154 -2.20801
-120 GLY 152 LEU 155 -0.75221
-121 ASP 153 LEU 155 -1.23580
-122 ASP 153 LEU 156 -0.49862
-123 HIS 154 LEU 156 -0.88920
-124 HIS 154 HIS 157 -0.43235
-125 LEU 155 HIS 157 -0.87962
-126 LEU 155 SER 158 -0.53186
-127 LEU 156 SER 158 -1.13532
-128 LEU 156 THR 159 -0.57675
-129 HIS 157 THR 159 -0.98068
-130 SER 158 ARG 160 -0.56376
-131 SER 158 LYS 161 -0.37801
-132 THR 159 LYS 161 -1.09578
-133 THR 159 GLN 162 -0.32118
-134 ARG 160 GLN 162 -0.61056
-135 LYS 161 VAL 163 -0.92913
-136 VAL 163 GLU 165 -0.85452
-137 VAL 163 ALA 166 -0.51368
-138 GLU 164 ALA 166 -2.58900
-139 ALA 166 ASP 168 -1.05531
-140 ALA 166 LYS 169 -0.47319
-141 GLY 167 LYS 169 -0.75543
-142 PRO 171 ASP 173 -1.24694
-143 PRO 171 ASP 174 -0.61788
-144 ALA 172 ASP 174 -1.26586
-145 ALA 172 LYS 175 -0.40047
-146 ASP 173 LYS 175 -0.78357
-147 ASP 174 THR 176 -0.83040
-148 LYS 175 ALA 177 -0.69780
-149 LYS 175 ILE 178 -0.34901
-150 THR 176 ILE 178 -0.87209
-151 THR 176 GLU 179 -0.44210
-152 ALA 177 GLU 179 -1.19539
-153 ALA 177 SER 180 -0.61317
-154 ILE 178 SER 180 -1.38553
-155 ILE 178 ALA 181 -0.63905
-156 GLU 179 ALA 181 -0.99672
-157 GLU 179 LEU 182 -0.39036
-158 SER 180 LEU 182 -1.03067
-159 SER 180 THR 183 -0.38732
-160 ALA 181 THR 183 -1.11579
-161 ALA 181 ALA 184 -0.49897
-162 LEU 182 ALA 184 -1.16004
-163 LEU 182 LEU 185 -0.49930
-164 THR 183 LEU 185 -1.16180
-165 THR 183 GLU 186 -0.42469
-166 ALA 184 GLU 186 -1.11056
-167 ALA 184 THR 187 -0.48373
-168 LEU 185 THR 187 -1.15333
-169 LEU 185 ALA 188 -0.43927
-170 GLU 186 ALA 188 -0.92947
-171 GLU 186 LEU 189 -0.34901
-172 THR 187 LEU 189 -1.22493
-173 ALA 188 LYS 190 -0.90111
-174 ASP 193 ALA 195 -1.05761
-175 ASP 193 ALA 196 -0.37171
-176 LYS 194 ALA 196 -0.95828
-177 LYS 194 ILE 197 -0.55436
-178 ALA 195 ILE 197 -1.41651
-179 ALA 195 GLU 198 -0.76293
-180 ALA 196 GLU 198 -1.43165
-181 ALA 196 ALA 199 -0.30718
-182 ILE 197 ALA 199 -0.58328
-183 ILE 197 LYS 200 -0.30840
-184 GLU 198 LYS 200 -0.95861
-185 GLU 198 MET 201 -0.43323
-186 ALA 199 MET 201 -1.35024
-187 ALA 199 GLN 202 -0.69271
-188 LYS 200 GLN 202 -2.30191
-189 LYS 200 GLU 203 -0.62612
-190 MET 201 GLU 203 -0.93883
-191 MET 201 LEU 204 -0.38174
-192 GLN 202 LEU 204 -1.07045
-193 GLN 202 ALA 205 -0.54815
-194 GLU 203 ALA 205 -1.21250
-195 GLU 203 GLN 206 -0.41959
-196 LEU 204 GLN 206 -1.12327
-197 LEU 204 VAL 207 -0.47208
-198 ALA 205 VAL 207 -0.74265
-199 SER 208 LYS 210 -0.81600
-200 SER 208 LEU 211 -0.30937
-201 GLN 209 LEU 211 -0.72127
-202 GLN 209 MET 212 -0.36046
-203 LYS 210 MET 212 -1.44220
-204 LYS 210 GLU 213 -0.54084
-205 LEU 211 GLU 213 -1.29031
-206 LEU 211 ILE 214 -0.65301
-207 MET 212 ILE 214 -1.18812
-208 MET 212 ALA 215 -0.48587
-209 GLU 213 ALA 215 -0.82894
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.65503
- 2 VAL 7 THR 29 -0.66734
- 3 PRO 9 LYS 27 -0.40113
- 4 LEU 10 ALA 26 -0.48921
- 5 LEU 10 GLY 56 -0.44619
- 6 SER 11 ILE 25 -0.66889
- 7 SER 11 GLN 55 -1.50236
- 8 LEU 12 THR 23 -0.46789
- 9 LEU 12 LEU 54 -0.46365
- 10 GLY 13 THR 22 -0.30325
- 11 GLY 13 VAL 53 -0.53909
- 12 GLU 15 VAL 20 -0.85640
- 13 THR 16 GLY 18 -1.82449
- 14 VAL 20 ARG 60 -0.69685
- 15 ALA 26 ASN 28 -0.57939
- 16 PRO 32 ILE 91 -0.46492
- 17 THR 33 ASP 90 -0.52841
- 18 LYS 34 PHE 89 -0.39132
- 19 HIS 35 THR 88 -0.48834
- 20 SER 36 VAL 87 -0.70920
- 21 PHE 39 ARG 219 -0.87101
- 22 ALA 42 ARG 80 -0.36685
- 23 GLU 43 ASN 45 -0.56329
- 24 GLU 43 PRO 79 -1.01402
- 25 ASP 44 ALA 78 -0.32097
- 26 SER 47 GLY 74 -0.44501
- 27 ALA 48 LEU 72 -0.67668
- 28 VAL 49 ASN 71 -0.44246
- 29 VAL 49 THR 223 -0.70226
- 30 SER 50 PHE 70 -0.55801
- 31 ILE 51 GLN 69 -0.62664
- 32 HIS 52 GLY 68 -0.79013
- 33 VAL 53 SER 66 -1.22579
- 34 LEU 54 LYS 65 -0.63129
- 35 ARG 60 ALA 62 -1.08619
- 36 ALA 61 ASP 63 -0.93325
- 37 PRO 79 GLY 81 -0.58156
- 38 ILE 85 ALA 101 -0.60057
- 39 PHE 89 HIS 98 -0.51618
- 40 ASP 90 LEU 97 -0.68634
- 41 ILE 91 ILE 96 -0.44122
- 42 ASP 92 ASP 94 -1.08841
- 43 ILE 96 ILE 114 -0.33666
- 44 LEU 97 THR 113 -0.51281
- 45 HIS 98 ILE 112 -0.54428
- 46 VAL 99 LYS 111 -0.53997
- 47 SER 100 GLN 110 -0.57753
- 48 ALA 101 GLU 109 -0.40540
- 49 LYS 102 GLY 107 -1.06959
- 50 ASP 103 ASN 105 -0.55586
- 51 LYS 115 SER 117 -0.96648
- 52 LEU 120 GLU 124 -0.46703
- 53 ASN 121 ASP 123 -1.41332
- 54 ASN 121 GLU 124 -0.91893
- 55 GLU 122 GLU 124 -2.06949
- 56 GLU 122 ILE 125 -0.40062
- 57 ASP 123 ILE 125 -0.58868
- 58 GLU 124 GLN 126 -0.96722
- 59 GLU 124 LYS 127 -0.46322
- 60 ILE 125 LYS 127 -1.66333
- 61 ILE 125 MET 128 -0.52946
- 62 GLN 126 MET 128 -1.95128
- 63 GLN 126 VAL 129 -1.17005
- 64 LYS 127 VAL 129 -1.75609
- 65 LYS 127 ARG 130 -0.71807
- 66 MET 128 ARG 130 -0.97079
- 67 MET 128 ASP 131 -0.48920
- 68 VAL 129 ASP 131 -0.97927
- 69 ASP 131 GLU 133 -1.18191
- 70 ASP 131 ALA 134 -0.43047
- 71 ALA 132 ALA 134 -1.02366
- 72 ALA 132 ASN 135 -0.78825
- 73 GLU 133 ASN 135 -2.15995
- 74 ASN 135 GLU 137 -1.02750
- 75 ASN 135 ALA 138 -0.42561
- 76 ALA 136 ALA 138 -1.20585
- 77 ALA 136 ASP 139 -0.71972
- 78 GLU 137 ASP 139 -2.89711
- 79 GLU 137 ARG 140 -0.97296
- 80 ALA 138 ARG 140 -1.37599
- 81 ALA 138 LYS 141 -0.68426
- 82 ASP 139 LYS 141 -1.25379
- 83 LYS 141 GLU 143 -1.20893
- 84 LYS 141 GLU 144 -0.40855
- 85 PHE 142 GLU 144 -0.96426
- 86 PHE 142 LEU 145 -0.49504
- 87 GLU 143 LEU 145 -2.18798
- 88 GLU 143 VAL 146 -0.59369
- 89 GLU 144 VAL 146 -0.77801
- 90 GLU 144 GLN 147 -0.39987
- 91 LEU 145 GLN 147 -1.18253
- 92 GLN 147 ARG 149 -0.98770
- 93 GLN 147 ASN 150 -0.47692
- 94 THR 148 ASN 150 -1.24505
- 95 THR 148 GLN 151 -0.43980
- 96 ARG 149 GLN 151 -2.52563
- 97 ARG 149 GLY 152 -0.73899
- 98 ASN 150 GLY 152 -1.01667
- 99 ASN 150 ASP 153 -0.32602
-100 GLN 151 ASP 153 -1.04434
-101 GLN 151 HIS 154 -0.51374
-102 GLY 152 HIS 154 -2.20801
-103 GLY 152 LEU 155 -0.75221
-104 ASP 153 LEU 155 -1.23580
-105 ASP 153 LEU 156 -0.49862
-106 HIS 154 LEU 156 -0.88920
-107 HIS 154 HIS 157 -0.43235
-108 LEU 155 HIS 157 -0.87962
-109 LEU 155 SER 158 -0.53186
-110 LEU 156 SER 158 -1.13532
-111 LEU 156 THR 159 -0.57675
-112 HIS 157 THR 159 -0.98068
-113 SER 158 ARG 160 -0.56376
-114 SER 158 LYS 161 -0.37801
-115 THR 159 LYS 161 -1.09578
-116 THR 159 GLN 162 -0.32118
-117 ARG 160 GLN 162 -0.61056
-118 LYS 161 VAL 163 -0.92913
-119 VAL 163 GLU 165 -0.85452
-120 VAL 163 ALA 166 -0.51368
-121 GLU 164 ALA 166 -2.58900
-122 ALA 166 ASP 168 -1.05531
-123 ALA 166 LYS 169 -0.47319
-124 GLY 167 LYS 169 -0.75543
-125 PRO 171 ASP 173 -1.24694
-126 PRO 171 ASP 174 -0.61788
-127 ALA 172 ASP 174 -1.26586
-128 ALA 172 LYS 175 -0.40047
-129 ASP 173 LYS 175 -0.78357
-130 ASP 174 THR 176 -0.83040
-131 LYS 175 ALA 177 -0.69780
-132 LYS 175 ILE 178 -0.34901
-133 THR 176 ILE 178 -0.87209
-134 THR 176 GLU 179 -0.44210
-135 ALA 177 GLU 179 -1.19539
-136 ALA 177 SER 180 -0.61317
-137 ILE 178 SER 180 -1.38553
-138 ILE 178 ALA 181 -0.63905
-139 GLU 179 ALA 181 -0.99672
-140 GLU 179 LEU 182 -0.39036
-141 SER 180 LEU 182 -1.03067
-142 SER 180 THR 183 -0.38732
-143 ALA 181 THR 183 -1.11579
-144 ALA 181 ALA 184 -0.49897
-145 LEU 182 ALA 184 -1.16004
-146 LEU 182 LEU 185 -0.49930
-147 THR 183 LEU 185 -1.16180
-148 THR 183 GLU 186 -0.42469
-149 ALA 184 GLU 186 -1.11056
-150 ALA 184 THR 187 -0.48373
-151 LEU 185 THR 187 -1.15333
-152 LEU 185 ALA 188 -0.43927
-153 GLU 186 ALA 188 -0.92947
-154 GLU 186 LEU 189 -0.34901
-155 THR 187 LEU 189 -1.22493
-156 ALA 188 LYS 190 -0.90111
-157 ASP 193 ALA 195 -1.05761
-158 ASP 193 ALA 196 -0.37171
-159 LYS 194 ALA 196 -0.95828
-160 LYS 194 ILE 197 -0.55436
-161 ALA 195 ILE 197 -1.41651
-162 ALA 195 GLU 198 -0.76293
-163 ALA 196 GLU 198 -1.43165
-164 ALA 196 ALA 199 -0.30718
-165 ILE 197 ALA 199 -0.58328
-166 ILE 197 LYS 200 -0.30840
-167 GLU 198 LYS 200 -0.95861
-168 GLU 198 MET 201 -0.43323
-169 ALA 199 MET 201 -1.35024
-170 ALA 199 GLN 202 -0.69271
-171 LYS 200 GLN 202 -2.30191
-172 LYS 200 GLU 203 -0.62612
-173 MET 201 GLU 203 -0.93883
-174 MET 201 LEU 204 -0.38174
-175 GLN 202 LEU 204 -1.07045
-176 GLN 202 ALA 205 -0.54815
-177 GLU 203 ALA 205 -1.21250
-178 GLU 203 GLN 206 -0.41959
-179 LEU 204 GLN 206 -1.12327
-180 LEU 204 VAL 207 -0.47208
-181 ALA 205 VAL 207 -0.74265
-182 SER 208 LYS 210 -0.81600
-183 SER 208 LEU 211 -0.30937
-184 GLN 209 LEU 211 -0.72127
-185 GLN 209 MET 212 -0.36046
-186 LYS 210 MET 212 -1.44220
-187 LYS 210 GLU 213 -0.54084
-188 LEU 211 GLU 213 -1.29031
-189 LEU 211 ILE 214 -0.65301
-190 MET 212 ILE 214 -1.18812
-191 MET 212 ALA 215 -0.48587
-192 GLU 213 ALA 215 -0.82894
-Helix 1 123 132
-Helix 2 135 142
-Helix 3 146 160
-Helix 4 174 190
-Helix 5 193 208
-Helix 6 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 31 36 91 86
-antiparallel beta 4 41 44 80 77
-antiparallel beta 5 47 52 72 67
-antiparallel beta 6 88 91 98 95
-antiparallel beta 7 95 101 114 108
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 32 37 92 87
- beta 42 45 81 78
- beta 48 53 73 68
- beta 89 92 99 96
- beta 96 102 115 109
- helix 124 133
- helix 136 143
- helix 147 161
- helix 175 191
- helix 194 209
- helix 210 216
- roznica 0.459113642490841 1
- roznica 0.455614605280611 1
- roznica 0.452182653976550 1
- roznica 0.448817083279507 1
- roznica 0.445517272161088 1
- roznica 0.442282729879849 1
- roznica 0.439113131850786 1
- roznica 0.436008343939999 1
- roznica 0.432968434210658 1
- roznica 0.429993672156676 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 LEU 5 THR 30
- 3 ASP 6 THR 29
- 4 ASP 6 THR 30
- 5 VAL 7 PRO 9
- 6 VAL 7 LYS 27
- 7 VAL 7 ASN 28
- 8 VAL 7 THR 29
- 9 VAL 7 THR 30
- 10 THR 8 LEU 10
- 11 THR 8 LYS 27
- 12 THR 8 ASN 28
- 13 PRO 9 LYS 27
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 ILE 51
- 40 ILE 14 HIS 52
- 41 ILE 14 VAL 53
- 42 GLU 15 MET 17
- 43 GLU 15 GLY 18
- 44 GLU 15 GLY 19
- 45 GLU 15 VAL 20
- 46 GLU 15 MET 21
- 47 GLU 15 LEU 221
- 48 THR 16 GLY 18
- 49 THR 16 GLY 19
- 50 THR 16 LEU 220
- 51 THR 16 LEU 221
- 52 MET 17 GLY 19
- 53 GLY 19 LYS 59
- 54 GLY 19 ARG 60
- 55 GLY 19 ALA 61
- 56 VAL 20 LYS 59
- 57 VAL 20 ARG 60
- 58 THR 23 ILE 25
- 59 ALA 26 ASN 28
- 60 LYS 27 THR 29
- 61 THR 30 PRO 32
- 62 ILE 31 ILE 91
- 63 ILE 31 ASP 92
- 64 PRO 32 ASP 90
- 65 PRO 32 ILE 91
- 66 PRO 32 ASP 92
- 67 THR 33 PHE 89
- 68 THR 33 ASP 90
- 69 LYS 34 THR 88
- 70 LYS 34 PHE 89
- 71 HIS 35 VAL 87
- 72 HIS 35 THR 88
- 73 SER 36 GLU 86
- 74 SER 36 VAL 87
- 75 GLN 37 GLU 86
- 76 VAL 38 ASN 218
- 77 VAL 38 ARG 219
- 78 PHE 39 PRO 83
- 79 PHE 39 GLN 84
- 80 PHE 39 ASN 218
- 81 PHE 39 ARG 219
- 82 PHE 39 LEU 220
- 83 SER 40 ARG 80
- 84 SER 40 GLY 81
- 85 SER 40 MET 82
- 86 SER 40 PRO 83
- 87 SER 40 ARG 219
- 88 SER 40 LEU 220
- 89 THR 41 GLU 43
- 90 THR 41 ARG 80
- 91 THR 41 LEU 220
- 92 THR 41 LEU 221
- 93 ALA 42 PRO 79
- 94 ALA 42 ARG 80
- 95 GLU 43 ASN 45
- 96 GLU 43 PRO 79
- 97 GLU 43 ARG 80
- 98 ASP 44 GLN 46
- 99 ASP 44 PRO 77
-100 ASP 44 ALA 78
-101 ASP 44 PRO 79
-102 ASN 45 SER 47
-103 ASN 45 PRO 77
-104 SER 47 ASP 73
-105 SER 47 GLY 74
-106 SER 47 ILE 75
-107 ALA 48 ASN 71
-108 ALA 48 LEU 72
-109 ALA 48 ASP 73
-110 VAL 49 PHE 70
-111 VAL 49 ASN 71
-112 VAL 49 LEU 72
-113 VAL 49 LEU 222
-114 VAL 49 THR 223
-115 SER 50 GLN 69
-116 SER 50 PHE 70
-117 SER 50 ASN 71
-118 ILE 51 GLY 68
-119 ILE 51 GLN 69
-120 HIS 52 SER 66
-121 HIS 52 LEU 67
-122 HIS 52 GLY 68
-123 HIS 52 GLN 69
-124 VAL 53 LYS 65
-125 VAL 53 SER 66
-126 VAL 53 LEU 67
-127 LEU 54 ASN 64
-128 LEU 54 LYS 65
-129 LEU 54 SER 66
-130 GLN 55 ASN 64
-131 ARG 58 ARG 60
-132 LYS 59 ALA 61
-133 ARG 60 ALA 62
-134 ARG 60 ASP 63
-135 ALA 61 ASP 63
-136 ALA 62 ASN 64
-137 LYS 65 LEU 67
-138 SER 66 GLY 68
-139 LEU 72 GLY 74
-140 ILE 75 PRO 77
-141 ALA 78 ARG 80
-142 PRO 79 GLY 81
-143 ARG 80 MET 82
-144 GLY 81 PRO 83
-145 PRO 83 ILE 85
-146 GLN 84 GLU 86
-147 GLN 84 LYS 102
-148 ILE 85 ALA 101
-149 ILE 85 LYS 102
-150 GLU 86 SER 100
-151 GLU 86 ALA 101
-152 VAL 87 SER 100
-153 THR 88 ASP 90
-154 THR 88 HIS 98
-155 THR 88 VAL 99
-156 PHE 89 LEU 97
-157 PHE 89 HIS 98
-158 ASP 90 ILE 96
-159 ASP 90 LEU 97
-160 ILE 91 ALA 93
-161 ILE 91 ASP 94
-162 ILE 91 GLY 95
-163 ILE 91 ILE 96
-164 ILE 91 LEU 97
-165 ASP 92 ASP 94
-166 ASP 92 GLY 95
-167 ALA 93 GLY 95
-168 ASP 94 ILE 96
-169 GLY 95 LYS 115
-170 ILE 96 THR 113
-171 ILE 96 ILE 114
-172 ILE 96 LYS 115
-173 LEU 97 ILE 112
-174 LEU 97 THR 113
-175 HIS 98 LYS 111
-176 HIS 98 ILE 112
-177 HIS 98 THR 113
-178 VAL 99 GLN 110
-179 VAL 99 LYS 111
-180 SER 100 GLU 109
-181 SER 100 GLN 110
-182 ALA 101 LYS 108
-183 ALA 101 GLU 109
-184 LYS 102 LYS 104
-185 LYS 102 ASN 105
-186 LYS 102 SER 106
-187 LYS 102 GLY 107
-188 LYS 102 LYS 108
-189 ASP 103 ASN 105
-190 ASP 103 SER 106
-191 LYS 104 SER 106
-192 ASN 105 GLY 107
-193 SER 106 LYS 108
-194 ILE 114 ALA 116
-195 ILE 114 SER 117
-196 LYS 115 SER 117
-197 ALA 116 SER 118
-198 LEU 120 GLU 122
-199 LEU 120 ASP 123
-200 LEU 120 GLU 124
-201 ASN 121 ASP 123
-202 ASN 121 GLU 124
-203 GLU 122 GLU 124
-204 GLU 122 ILE 125
-205 ASP 123 ILE 125
-206 ASP 123 GLN 126
-207 GLU 124 GLN 126
-208 GLU 124 LYS 127
-209 ILE 125 LYS 127
-210 ILE 125 MET 128
-211 ILE 125 VAL 129
-212 GLN 126 MET 128
-213 GLN 126 VAL 129
-214 GLN 126 ARG 130
-215 LYS 127 VAL 129
-216 LYS 127 ARG 130
-217 LYS 127 ASP 131
-218 MET 128 ARG 130
-219 MET 128 ASP 131
-220 VAL 129 ASP 131
-221 VAL 129 ALA 132
-222 ARG 130 ALA 132
-223 ARG 130 GLU 133
-224 ASP 131 GLU 133
-225 ASP 131 ALA 134
-226 ASP 131 ASN 135
-227 ALA 132 ALA 134
-228 ALA 132 ASN 135
-229 GLU 133 ASN 135
-230 ALA 134 ALA 136
-231 ASN 135 GLU 137
-232 ASN 135 ALA 138
-233 ALA 136 ALA 138
-234 ALA 136 ASP 139
-235 ALA 136 ARG 140
-236 GLU 137 ASP 139
-237 GLU 137 ARG 140
-238 GLU 137 LYS 141
-239 ALA 138 ARG 140
-240 ALA 138 LYS 141
-241 ASP 139 LYS 141
-242 ASP 139 PHE 142
-243 ARG 140 PHE 142
-244 ARG 140 GLU 143
-245 LYS 141 GLU 143
-246 LYS 141 GLU 144
-247 PHE 142 GLU 144
-248 PHE 142 LEU 145
-249 GLU 143 LEU 145
-250 GLU 143 VAL 146
-251 GLU 143 GLN 147
-252 GLU 144 VAL 146
-253 GLU 144 GLN 147
-254 LEU 145 GLN 147
-255 LEU 145 THR 148
-256 VAL 146 THR 148
-257 VAL 146 ARG 149
-258 VAL 146 ASN 150
-259 GLN 147 ARG 149
-260 GLN 147 ASN 150
-261 THR 148 ASN 150
-262 THR 148 GLN 151
-263 ARG 149 GLN 151
-264 ARG 149 GLY 152
-265 ARG 149 ASP 153
-266 ASN 150 GLY 152
-267 ASN 150 ASP 153
-268 GLN 151 ASP 153
-269 GLN 151 HIS 154
-270 GLY 152 HIS 154
-271 GLY 152 LEU 155
-272 GLY 152 LEU 156
-273 ASP 153 LEU 155
-274 ASP 153 LEU 156
-275 ASP 153 HIS 157
-276 HIS 154 LEU 156
-277 HIS 154 HIS 157
-278 HIS 154 SER 158
-279 LEU 155 HIS 157
-280 LEU 155 SER 158
-281 LEU 155 THR 159
-282 LEU 156 SER 158
-283 LEU 156 THR 159
-284 HIS 157 THR 159
-285 HIS 157 ARG 160
-286 SER 158 ARG 160
-287 SER 158 LYS 161
-288 SER 158 GLN 162
-289 THR 159 LYS 161
-290 THR 159 GLN 162
-291 ARG 160 GLN 162
-292 ARG 160 VAL 163
-293 LYS 161 VAL 163
-294 LYS 161 GLU 164
-295 GLN 162 GLU 164
-296 GLN 162 GLU 165
-297 VAL 163 GLU 165
-298 VAL 163 ALA 166
-299 GLU 164 ALA 166
-300 GLU 165 GLY 167
-301 ALA 166 ASP 168
-302 ALA 166 LYS 169
-303 GLY 167 LYS 169
-304 ASP 168 LEU 170
-305 LEU 170 ALA 172
-306 LEU 170 ASP 173
-307 LEU 170 ASP 174
-308 PRO 171 ASP 173
-309 PRO 171 ASP 174
-310 PRO 171 LYS 175
-311 ALA 172 ASP 174
-312 ALA 172 LYS 175
-313 ASP 173 LYS 175
-314 ASP 173 THR 176
-315 ASP 174 THR 176
-316 ASP 174 ALA 177
-317 LYS 175 ALA 177
-318 LYS 175 ILE 178
-319 LYS 175 GLU 179
-320 THR 176 ILE 178
-321 THR 176 GLU 179
-322 ALA 177 GLU 179
-323 ALA 177 SER 180
-324 ALA 177 ALA 181
-325 ILE 178 SER 180
-326 ILE 178 ALA 181
-327 ILE 178 LEU 182
-328 GLU 179 ALA 181
-329 GLU 179 LEU 182
-330 SER 180 LEU 182
-331 SER 180 THR 183
-332 ALA 181 THR 183
-333 ALA 181 ALA 184
-334 ALA 181 LEU 185
-335 LEU 182 ALA 184
-336 LEU 182 LEU 185
-337 THR 183 LEU 185
-338 THR 183 GLU 186
-339 ALA 184 GLU 186
-340 ALA 184 THR 187
-341 LEU 185 THR 187
-342 LEU 185 ALA 188
-343 GLU 186 ALA 188
-344 GLU 186 LEU 189
-345 THR 187 LEU 189
-346 THR 187 LYS 190
-347 ALA 188 LYS 190
-348 LEU 189 GLY 191
-349 GLY 191 ASP 193
-350 GLU 192 LYS 194
-351 ASP 193 ALA 195
-352 ASP 193 ALA 196
-353 LYS 194 ALA 196
-354 LYS 194 ILE 197
-355 LYS 194 GLU 198
-356 ALA 195 ILE 197
-357 ALA 195 GLU 198
-358 ALA 196 GLU 198
-359 ALA 196 ALA 199
-360 ILE 197 ALA 199
-361 ILE 197 LYS 200
-362 GLU 198 LYS 200
-363 GLU 198 MET 201
-364 ALA 199 MET 201
-365 ALA 199 GLN 202
-366 LYS 200 GLN 202
-367 LYS 200 GLU 203
-368 MET 201 GLU 203
-369 MET 201 LEU 204
-370 MET 201 ALA 205
-371 GLN 202 LEU 204
-372 GLN 202 ALA 205
-373 GLU 203 ALA 205
-374 GLU 203 GLN 206
-375 LEU 204 GLN 206
-376 LEU 204 VAL 207
-377 ALA 205 VAL 207
-378 ALA 205 SER 208
-379 GLN 206 SER 208
-380 VAL 207 GLN 209
-381 SER 208 LYS 210
-382 SER 208 LEU 211
-383 GLN 209 LEU 211
-384 GLN 209 MET 212
-385 LYS 210 MET 212
-386 LYS 210 GLU 213
-387 LYS 210 ILE 214
-388 LEU 211 GLU 213
-389 LEU 211 ILE 214
-390 LEU 211 ALA 215
-391 MET 212 ILE 214
-392 MET 212 ALA 215
-393 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -214.810099311707
- VDW energy between peptide-group centers: -369.380701665517
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.64572
- 2 VAL 7 ASN 28 -0.61928
- 3 VAL 7 THR 29 -0.66343
- 4 THR 8 LYS 27 -0.33940
- 5 PRO 9 LYS 27 -0.41006
- 6 LEU 10 ALA 26 -0.48325
- 7 LEU 10 GLN 55 -0.64875
- 8 LEU 10 GLY 56 -0.41748
- 9 SER 11 ILE 25 -0.67694
- 10 SER 11 GLN 55 -1.37877
- 11 LEU 12 THR 23 -0.47287
- 12 LEU 12 LEU 24 -0.43813
- 13 LEU 12 LEU 54 -0.46918
- 14 GLY 13 VAL 53 -0.54990
- 15 GLU 15 GLY 19 -0.74618
- 16 GLU 15 VAL 20 -0.80197
- 17 THR 16 GLY 18 -1.61659
- 18 THR 16 LEU 221 -0.30608
- 19 GLY 19 ARG 60 -0.60190
- 20 VAL 20 LYS 59 -0.47992
- 21 VAL 20 ARG 60 -0.69739
- 22 ALA 26 ASN 28 -0.56735
- 23 PRO 32 ILE 91 -0.47564
- 24 THR 33 ASP 90 -0.52181
- 25 LYS 34 THR 88 -0.34152
- 26 LYS 34 PHE 89 -0.40466
- 27 HIS 35 THR 88 -0.49974
- 28 SER 36 VAL 87 -0.66217
- 29 PHE 39 ARG 219 -0.88560
- 30 THR 41 ARG 80 -0.32607
- 31 ALA 42 ARG 80 -0.31403
- 32 GLU 43 ASN 45 -0.60525
- 33 GLU 43 PRO 79 -0.80007
- 34 ASP 44 ALA 78 -0.32206
- 35 SER 47 ASP 73 -0.33832
- 36 SER 47 GLY 74 -0.42341
- 37 ALA 48 LEU 72 -0.58764
- 38 VAL 49 ASN 71 -0.41704
- 39 VAL 49 THR 223 -0.69658
- 40 SER 50 PHE 70 -0.59859
- 41 ILE 51 GLN 69 -0.64585
- 42 HIS 52 GLY 68 -0.77137
- 43 VAL 53 SER 66 -1.21003
- 44 LEU 54 ASN 64 -0.41785
- 45 LEU 54 LYS 65 -0.62290
- 46 ARG 60 ALA 62 -1.07048
- 47 ALA 61 ASP 63 -0.92091
- 48 PRO 79 GLY 81 -0.57623
- 49 ILE 85 ALA 101 -0.56728
- 50 ILE 85 LYS 102 -0.30032
- 51 GLU 86 ALA 101 -0.38871
- 52 PHE 89 HIS 98 -0.50226
- 53 ASP 90 LEU 97 -0.69796
- 54 ILE 91 GLY 95 -0.42536
- 55 ILE 91 ILE 96 -0.43789
- 56 ASP 92 ASP 94 -1.04268
- 57 ILE 96 ILE 114 -0.34254
- 58 LEU 97 THR 113 -0.51301
- 59 HIS 98 ILE 112 -0.54427
- 60 VAL 99 LYS 111 -0.51102
- 61 SER 100 GLU 109 -0.44002
- 62 SER 100 GLN 110 -0.56320
- 63 ALA 101 LYS 108 -0.31325
- 64 ALA 101 GLU 109 -0.38337
- 65 LYS 102 GLY 107 -1.06771
- 66 ASP 103 ASN 105 -0.53738
- 67 LYS 115 SER 117 -0.94613
- 68 LEU 120 GLU 124 -0.44519
- 69 ASN 121 ASP 123 -1.33723
- 70 ASN 121 GLU 124 -0.76429
- 71 GLU 122 GLU 124 -1.64112
- 72 GLU 122 ILE 125 -0.40474
- 73 ASP 123 ILE 125 -0.68653
- 74 GLU 124 GLN 126 -1.09455
- 75 GLU 124 LYS 127 -0.46252
- 76 ILE 125 LYS 127 -1.45493
- 77 ILE 125 MET 128 -0.51460
- 78 GLN 126 MET 128 -1.71715
- 79 GLN 126 VAL 129 -1.04488
- 80 LYS 127 VAL 129 -1.87536
- 81 LYS 127 ARG 130 -0.74168
- 82 MET 128 ARG 130 -0.99521
- 83 MET 128 ASP 131 -0.48863
- 84 VAL 129 ASP 131 -0.93794
- 85 ASP 131 GLU 133 -1.26628
- 86 ASP 131 ALA 134 -0.44158
- 87 ALA 132 ALA 134 -1.02283
- 88 ALA 132 ASN 135 -0.69985
- 89 GLU 133 ASN 135 -1.68444
- 90 ASN 135 GLU 137 -1.10504
- 91 ASN 135 ALA 138 -0.45123
- 92 ALA 136 ALA 138 -1.18288
- 93 ALA 136 ASP 139 -0.68186
- 94 GLU 137 ASP 139 -2.38114
- 95 GLU 137 ARG 140 -0.85434
- 96 ALA 138 ARG 140 -1.36653
- 97 ALA 138 LYS 141 -0.66033
- 98 ASP 139 LYS 141 -1.23956
- 99 ARG 140 PHE 142 -0.50654
-100 ARG 140 GLU 143 -0.32111
-101 LYS 141 GLU 143 -1.26874
-102 LYS 141 GLU 144 -0.40595
-103 PHE 142 GLU 144 -0.94461
-104 PHE 142 LEU 145 -0.47177
-105 GLU 143 LEU 145 -1.84207
-106 GLU 143 VAL 146 -0.54326
-107 GLU 144 VAL 146 -0.83508
-108 GLU 144 GLN 147 -0.39878
-109 LEU 145 GLN 147 -1.11450
-110 VAL 146 THR 148 -0.55481
-111 VAL 146 ARG 149 -0.33556
-112 GLN 147 ARG 149 -1.02418
-113 GLN 147 ASN 150 -0.47589
-114 THR 148 ASN 150 -1.21891
-115 THR 148 GLN 151 -0.41606
-116 ARG 149 GLN 151 -1.91053
-117 ARG 149 GLY 152 -0.63765
-118 ASN 150 GLY 152 -1.02973
-119 ASN 150 ASP 153 -0.33785
-120 GLN 151 ASP 153 -1.08881
-121 GLN 151 HIS 154 -0.54772
-122 GLY 152 HIS 154 -2.17409
-123 GLY 152 LEU 155 -0.76480
-124 ASP 153 LEU 155 -1.22402
-125 ASP 153 LEU 156 -0.50029
-126 HIS 154 LEU 156 -0.90243
-127 HIS 154 HIS 157 -0.43409
-128 LEU 155 HIS 157 -0.86583
-129 LEU 155 SER 158 -0.52342
-130 LEU 156 SER 158 -1.09854
-131 LEU 156 THR 159 -0.55136
-132 HIS 157 THR 159 -0.99113
-133 SER 158 ARG 160 -0.63926
-134 SER 158 LYS 161 -0.41223
-135 THR 159 LYS 161 -1.15242
-136 THR 159 GLN 162 -0.32066
-137 ARG 160 GLN 162 -0.64046
-138 LYS 161 VAL 163 -0.92515
-139 GLN 162 GLU 164 -0.52447
-140 VAL 163 GLU 165 -0.93977
-141 VAL 163 ALA 166 -0.51008
-142 GLU 164 ALA 166 -2.05773
-143 ALA 166 ASP 168 -1.06348
-144 ALA 166 LYS 169 -0.46638
-145 GLY 167 LYS 169 -0.72056
-146 PRO 171 ASP 173 -1.22522
-147 PRO 171 ASP 174 -0.61981
-148 ALA 172 ASP 174 -1.26698
-149 ALA 172 LYS 175 -0.40828
-150 ASP 173 LYS 175 -0.78570
-151 ASP 174 THR 176 -0.78749
-152 LYS 175 ALA 177 -0.71729
-153 LYS 175 ILE 178 -0.35194
-154 THR 176 ILE 178 -0.84584
-155 THR 176 GLU 179 -0.42892
-156 ALA 177 GLU 179 -1.16840
-157 ALA 177 SER 180 -0.60018
-158 ILE 178 SER 180 -1.33873
-159 ILE 178 ALA 181 -0.63684
-160 GLU 179 ALA 181 -1.02462
-161 GLU 179 LEU 182 -0.39634
-162 SER 180 LEU 182 -1.01044
-163 SER 180 THR 183 -0.38703
-164 ALA 181 THR 183 -1.08181
-165 ALA 181 ALA 184 -0.49654
-166 LEU 182 ALA 184 -1.16948
-167 LEU 182 LEU 185 -0.50213
-168 THR 183 LEU 185 -1.14809
-169 THR 183 GLU 186 -0.42049
-170 ALA 184 GLU 186 -1.08102
-171 ALA 184 THR 187 -0.48046
-172 LEU 185 THR 187 -1.14971
-173 LEU 185 ALA 188 -0.45001
-174 GLU 186 ALA 188 -0.96148
-175 GLU 186 LEU 189 -0.35159
-176 THR 187 LEU 189 -1.19595
-177 ALA 188 LYS 190 -0.87315
-178 ASP 193 ALA 195 -1.05915
-179 ASP 193 ALA 196 -0.38064
-180 LYS 194 ALA 196 -1.00368
-181 LYS 194 ILE 197 -0.56071
-182 ALA 195 ILE 197 -1.35931
-183 ALA 195 GLU 198 -0.72723
-184 ALA 196 GLU 198 -1.40880
-185 ALA 196 ALA 199 -0.31401
-186 ILE 197 ALA 199 -0.59777
-187 ILE 197 LYS 200 -0.33049
-188 GLU 198 LYS 200 -1.05709
-189 GLU 198 MET 201 -0.44989
-190 ALA 199 MET 201 -1.25939
-191 ALA 199 GLN 202 -0.66792
-192 LYS 200 GLN 202 -2.13074
-193 LYS 200 GLU 203 -0.59445
-194 MET 201 GLU 203 -0.91827
-195 MET 201 LEU 204 -0.38831
-196 GLN 202 LEU 204 -1.09166
-197 GLN 202 ALA 205 -0.55960
-198 GLU 203 ALA 205 -1.20465
-199 GLU 203 GLN 206 -0.41150
-200 LEU 204 GLN 206 -1.07297
-201 LEU 204 VAL 207 -0.46669
-202 ALA 205 VAL 207 -0.74243
-203 SER 208 LYS 210 -0.81435
-204 SER 208 LEU 211 -0.31707
-205 GLN 209 LEU 211 -0.73526
-206 GLN 209 MET 212 -0.36388
-207 LYS 210 MET 212 -1.41893
-208 LYS 210 GLU 213 -0.53094
-209 LEU 211 GLU 213 -1.26257
-210 LEU 211 ILE 214 -0.63849
-211 MET 212 ILE 214 -1.17476
-212 MET 212 ALA 215 -0.49427
-213 GLU 213 ALA 215 -0.86463
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.64572
- 2 VAL 7 THR 29 -0.66343
- 3 PRO 9 LYS 27 -0.41006
- 4 LEU 10 ALA 26 -0.48325
- 5 LEU 10 GLY 56 -0.41748
- 6 SER 11 ILE 25 -0.67694
- 7 SER 11 GLN 55 -1.37877
- 8 LEU 12 THR 23 -0.47287
- 9 LEU 12 LEU 54 -0.46918
- 10 GLY 13 VAL 53 -0.54990
- 11 GLU 15 VAL 20 -0.80197
- 12 THR 16 GLY 18 -1.61659
- 13 THR 16 LEU 221 -0.30608
- 14 VAL 20 ARG 60 -0.69739
- 15 ALA 26 ASN 28 -0.56735
- 16 PRO 32 ILE 91 -0.47564
- 17 THR 33 ASP 90 -0.52181
- 18 LYS 34 PHE 89 -0.40466
- 19 HIS 35 THR 88 -0.49974
- 20 SER 36 VAL 87 -0.66217
- 21 PHE 39 ARG 219 -0.88560
- 22 THR 41 ARG 80 -0.32607
- 23 GLU 43 ASN 45 -0.60525
- 24 GLU 43 PRO 79 -0.80007
- 25 ASP 44 ALA 78 -0.32206
- 26 SER 47 GLY 74 -0.42341
- 27 ALA 48 LEU 72 -0.58764
- 28 VAL 49 ASN 71 -0.41704
- 29 VAL 49 THR 223 -0.69658
- 30 SER 50 PHE 70 -0.59859
- 31 ILE 51 GLN 69 -0.64585
- 32 HIS 52 GLY 68 -0.77137
- 33 VAL 53 SER 66 -1.21003
- 34 LEU 54 LYS 65 -0.62290
- 35 ARG 60 ALA 62 -1.07048
- 36 ALA 61 ASP 63 -0.92091
- 37 PRO 79 GLY 81 -0.57623
- 38 ILE 85 ALA 101 -0.56728
- 39 PHE 89 HIS 98 -0.50226
- 40 ASP 90 LEU 97 -0.69796
- 41 ILE 91 ILE 96 -0.43789
- 42 ASP 92 ASP 94 -1.04268
- 43 ILE 96 ILE 114 -0.34254
- 44 LEU 97 THR 113 -0.51301
- 45 HIS 98 ILE 112 -0.54427
- 46 VAL 99 LYS 111 -0.51102
- 47 SER 100 GLN 110 -0.56320
- 48 ALA 101 GLU 109 -0.38337
- 49 LYS 102 GLY 107 -1.06771
- 50 ASP 103 ASN 105 -0.53738
- 51 LYS 115 SER 117 -0.94613
- 52 LEU 120 GLU 124 -0.44519
- 53 ASN 121 ASP 123 -1.33723
- 54 ASN 121 GLU 124 -0.76429
- 55 GLU 122 GLU 124 -1.64112
- 56 GLU 122 ILE 125 -0.40474
- 57 ASP 123 ILE 125 -0.68653
- 58 GLU 124 GLN 126 -1.09455
- 59 GLU 124 LYS 127 -0.46252
- 60 ILE 125 LYS 127 -1.45493
- 61 ILE 125 MET 128 -0.51460
- 62 GLN 126 MET 128 -1.71715
- 63 GLN 126 VAL 129 -1.04488
- 64 LYS 127 VAL 129 -1.87536
- 65 LYS 127 ARG 130 -0.74168
- 66 MET 128 ARG 130 -0.99521
- 67 MET 128 ASP 131 -0.48863
- 68 VAL 129 ASP 131 -0.93794
- 69 ASP 131 GLU 133 -1.26628
- 70 ASP 131 ALA 134 -0.44158
- 71 ALA 132 ALA 134 -1.02283
- 72 ALA 132 ASN 135 -0.69985
- 73 GLU 133 ASN 135 -1.68444
- 74 ASN 135 GLU 137 -1.10504
- 75 ASN 135 ALA 138 -0.45123
- 76 ALA 136 ALA 138 -1.18288
- 77 ALA 136 ASP 139 -0.68186
- 78 GLU 137 ASP 139 -2.38114
- 79 GLU 137 ARG 140 -0.85434
- 80 ALA 138 ARG 140 -1.36653
- 81 ALA 138 LYS 141 -0.66033
- 82 ASP 139 LYS 141 -1.23956
- 83 ARG 140 PHE 142 -0.50654
- 84 ARG 140 GLU 143 -0.32111
- 85 LYS 141 GLU 143 -1.26874
- 86 LYS 141 GLU 144 -0.40595
- 87 PHE 142 GLU 144 -0.94461
- 88 PHE 142 LEU 145 -0.47177
- 89 GLU 143 LEU 145 -1.84207
- 90 GLU 143 VAL 146 -0.54326
- 91 GLU 144 VAL 146 -0.83508
- 92 GLU 144 GLN 147 -0.39878
- 93 LEU 145 GLN 147 -1.11450
- 94 VAL 146 THR 148 -0.55481
- 95 VAL 146 ARG 149 -0.33556
- 96 GLN 147 ARG 149 -1.02418
- 97 GLN 147 ASN 150 -0.47589
- 98 THR 148 ASN 150 -1.21891
- 99 THR 148 GLN 151 -0.41606
-100 ARG 149 GLN 151 -1.91053
-101 ARG 149 GLY 152 -0.63765
-102 ASN 150 GLY 152 -1.02973
-103 ASN 150 ASP 153 -0.33785
-104 GLN 151 ASP 153 -1.08881
-105 GLN 151 HIS 154 -0.54772
-106 GLY 152 HIS 154 -2.17409
-107 GLY 152 LEU 155 -0.76480
-108 ASP 153 LEU 155 -1.22402
-109 ASP 153 LEU 156 -0.50029
-110 HIS 154 LEU 156 -0.90243
-111 HIS 154 HIS 157 -0.43409
-112 LEU 155 HIS 157 -0.86583
-113 LEU 155 SER 158 -0.52342
-114 LEU 156 SER 158 -1.09854
-115 LEU 156 THR 159 -0.55136
-116 HIS 157 THR 159 -0.99113
-117 SER 158 ARG 160 -0.63926
-118 SER 158 LYS 161 -0.41223
-119 THR 159 LYS 161 -1.15242
-120 THR 159 GLN 162 -0.32066
-121 ARG 160 GLN 162 -0.64046
-122 LYS 161 VAL 163 -0.92515
-123 GLN 162 GLU 164 -0.52447
-124 VAL 163 GLU 165 -0.93977
-125 VAL 163 ALA 166 -0.51008
-126 GLU 164 ALA 166 -2.05773
-127 ALA 166 ASP 168 -1.06348
-128 ALA 166 LYS 169 -0.46638
-129 GLY 167 LYS 169 -0.72056
-130 PRO 171 ASP 173 -1.22522
-131 PRO 171 ASP 174 -0.61981
-132 ALA 172 ASP 174 -1.26698
-133 ALA 172 LYS 175 -0.40828
-134 ASP 173 LYS 175 -0.78570
-135 ASP 174 THR 176 -0.78749
-136 LYS 175 ALA 177 -0.71729
-137 LYS 175 ILE 178 -0.35194
-138 THR 176 ILE 178 -0.84584
-139 THR 176 GLU 179 -0.42892
-140 ALA 177 GLU 179 -1.16840
-141 ALA 177 SER 180 -0.60018
-142 ILE 178 SER 180 -1.33873
-143 ILE 178 ALA 181 -0.63684
-144 GLU 179 ALA 181 -1.02462
-145 GLU 179 LEU 182 -0.39634
-146 SER 180 LEU 182 -1.01044
-147 SER 180 THR 183 -0.38703
-148 ALA 181 THR 183 -1.08181
-149 ALA 181 ALA 184 -0.49654
-150 LEU 182 ALA 184 -1.16948
-151 LEU 182 LEU 185 -0.50213
-152 THR 183 LEU 185 -1.14809
-153 THR 183 GLU 186 -0.42049
-154 ALA 184 GLU 186 -1.08102
-155 ALA 184 THR 187 -0.48046
-156 LEU 185 THR 187 -1.14971
-157 LEU 185 ALA 188 -0.45001
-158 GLU 186 ALA 188 -0.96148
-159 GLU 186 LEU 189 -0.35159
-160 THR 187 LEU 189 -1.19595
-161 ALA 188 LYS 190 -0.87315
-162 ASP 193 ALA 195 -1.05915
-163 ASP 193 ALA 196 -0.38064
-164 LYS 194 ALA 196 -1.00368
-165 LYS 194 ILE 197 -0.56071
-166 ALA 195 ILE 197 -1.35931
-167 ALA 195 GLU 198 -0.72723
-168 ALA 196 GLU 198 -1.40880
-169 ALA 196 ALA 199 -0.31401
-170 ILE 197 ALA 199 -0.59777
-171 ILE 197 LYS 200 -0.33049
-172 GLU 198 LYS 200 -1.05709
-173 GLU 198 MET 201 -0.44989
-174 ALA 199 MET 201 -1.25939
-175 ALA 199 GLN 202 -0.66792
-176 LYS 200 GLN 202 -2.13074
-177 LYS 200 GLU 203 -0.59445
-178 MET 201 GLU 203 -0.91827
-179 MET 201 LEU 204 -0.38831
-180 GLN 202 LEU 204 -1.09166
-181 GLN 202 ALA 205 -0.55960
-182 GLU 203 ALA 205 -1.20465
-183 GLU 203 GLN 206 -0.41150
-184 LEU 204 GLN 206 -1.07297
-185 LEU 204 VAL 207 -0.46669
-186 ALA 205 VAL 207 -0.74243
-187 SER 208 LYS 210 -0.81435
-188 SER 208 LEU 211 -0.31707
-189 GLN 209 LEU 211 -0.73526
-190 GLN 209 MET 212 -0.36388
-191 LYS 210 MET 212 -1.41893
-192 LYS 210 GLU 213 -0.53094
-193 LEU 211 GLU 213 -1.26257
-194 LEU 211 ILE 214 -0.63849
-195 MET 212 ILE 214 -1.17476
-196 MET 212 ALA 215 -0.49427
-197 GLU 213 ALA 215 -0.86463
-Helix 1 123 132
-Helix 2 135 142
-Helix 3 145 160
-Helix 4 174 190
-Helix 5 193 208
-Helix 6 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 31 36 91 86
-antiparallel beta 4 47 52 72 67
-antiparallel beta 5 88 91 98 95
-antiparallel beta 6 95 101 114 108
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 32 37 92 87
- beta 48 53 73 68
- beta 89 92 99 96
- beta 96 102 115 109
- helix 124 133
- helix 136 143
- helix 146 161
- helix 175 191
- helix 194 209
- helix 210 216
- roznica 0.427087908557888 1
- roznica 0.424248368848250 1
- roznica 0.421475824284827 1
- roznica 0.418771146892660 1
- roznica 0.416135271196682 1
- roznica 0.413569155330648 1
- roznica 0.411073743071596 1
- roznica 0.408649927334959 1
- roznica 0.406298515183154 1
- roznica 0.404020194643201 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 LEU 5 THR 30
- 3 ASP 6 THR 29
- 4 ASP 6 THR 30
- 5 VAL 7 PRO 9
- 6 VAL 7 LYS 27
- 7 VAL 7 ASN 28
- 8 VAL 7 THR 29
- 9 VAL 7 THR 30
- 10 THR 8 LEU 10
- 11 THR 8 LYS 27
- 12 THR 8 ASN 28
- 13 PRO 9 LYS 27
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 ILE 51
- 40 ILE 14 HIS 52
- 41 GLU 15 MET 17
- 42 GLU 15 GLY 18
- 43 GLU 15 GLY 19
- 44 GLU 15 VAL 20
- 45 GLU 15 MET 21
- 46 GLU 15 LEU 220
- 47 GLU 15 LEU 221
- 48 THR 16 GLY 18
- 49 THR 16 GLY 19
- 50 THR 16 LEU 220
- 51 THR 16 LEU 221
- 52 MET 17 GLY 19
- 53 GLY 19 LYS 59
- 54 GLY 19 ARG 60
- 55 GLY 19 ALA 61
- 56 VAL 20 LYS 59
- 57 VAL 20 ARG 60
- 58 THR 23 ILE 25
- 59 ALA 26 ASN 28
- 60 LYS 27 THR 29
- 61 THR 30 PRO 32
- 62 ILE 31 ILE 91
- 63 ILE 31 ASP 92
- 64 PRO 32 ASP 90
- 65 PRO 32 ILE 91
- 66 PRO 32 ASP 92
- 67 THR 33 PHE 89
- 68 THR 33 ASP 90
- 69 LYS 34 THR 88
- 70 LYS 34 PHE 89
- 71 HIS 35 VAL 87
- 72 HIS 35 THR 88
- 73 SER 36 GLU 86
- 74 SER 36 VAL 87
- 75 GLN 37 GLU 86
- 76 VAL 38 ASN 218
- 77 VAL 38 ARG 219
- 78 PHE 39 PRO 83
- 79 PHE 39 GLN 84
- 80 PHE 39 ASN 218
- 81 PHE 39 ARG 219
- 82 PHE 39 LEU 220
- 83 SER 40 ARG 80
- 84 SER 40 GLY 81
- 85 SER 40 MET 82
- 86 SER 40 PRO 83
- 87 SER 40 ARG 219
- 88 SER 40 LEU 220
- 89 THR 41 GLU 43
- 90 THR 41 ARG 80
- 91 THR 41 LEU 220
- 92 THR 41 LEU 221
- 93 ALA 42 ARG 80
- 94 GLU 43 ASN 45
- 95 GLU 43 PRO 79
- 96 GLU 43 ARG 80
- 97 ASP 44 GLN 46
- 98 ASP 44 PRO 77
- 99 ASP 44 ALA 78
-100 ASP 44 PRO 79
-101 ASN 45 SER 47
-102 ASN 45 PRO 77
-103 SER 47 ASP 73
-104 SER 47 GLY 74
-105 SER 47 ILE 75
-106 ALA 48 ASN 71
-107 ALA 48 LEU 72
-108 ALA 48 ASP 73
-109 ALA 48 THR 223
-110 VAL 49 PHE 70
-111 VAL 49 ASN 71
-112 VAL 49 LEU 72
-113 VAL 49 LEU 222
-114 VAL 49 THR 223
-115 SER 50 GLN 69
-116 SER 50 PHE 70
-117 SER 50 ASN 71
-118 ILE 51 GLY 68
-119 ILE 51 GLN 69
-120 HIS 52 SER 66
-121 HIS 52 LEU 67
-122 HIS 52 GLY 68
-123 HIS 52 GLN 69
-124 VAL 53 LYS 65
-125 VAL 53 SER 66
-126 VAL 53 LEU 67
-127 LEU 54 ASN 64
-128 LEU 54 LYS 65
-129 LEU 54 SER 66
-130 GLN 55 ASN 64
-131 ARG 58 ARG 60
-132 LYS 59 ALA 61
-133 ARG 60 ALA 62
-134 ARG 60 ASP 63
-135 ALA 61 ASP 63
-136 ALA 62 ASN 64
-137 LYS 65 LEU 67
-138 SER 66 GLY 68
-139 LEU 72 GLY 74
-140 ILE 75 PRO 77
-141 ALA 78 ARG 80
-142 PRO 79 GLY 81
-143 ARG 80 MET 82
-144 GLY 81 PRO 83
-145 PRO 83 ILE 85
-146 GLN 84 GLU 86
-147 GLN 84 LYS 102
-148 ILE 85 ALA 101
-149 ILE 85 LYS 102
-150 GLU 86 SER 100
-151 GLU 86 ALA 101
-152 VAL 87 SER 100
-153 THR 88 HIS 98
-154 THR 88 VAL 99
-155 PHE 89 LEU 97
-156 PHE 89 HIS 98
-157 ASP 90 ILE 96
-158 ASP 90 LEU 97
-159 ILE 91 ALA 93
-160 ILE 91 ASP 94
-161 ILE 91 GLY 95
-162 ILE 91 ILE 96
-163 ILE 91 LEU 97
-164 ASP 92 ASP 94
-165 ASP 92 GLY 95
-166 ALA 93 GLY 95
-167 ASP 94 ILE 96
-168 GLY 95 LYS 115
-169 ILE 96 THR 113
-170 ILE 96 ILE 114
-171 ILE 96 LYS 115
-172 LEU 97 ILE 112
-173 LEU 97 THR 113
-174 HIS 98 LYS 111
-175 HIS 98 ILE 112
-176 HIS 98 THR 113
-177 VAL 99 GLN 110
-178 VAL 99 LYS 111
-179 SER 100 GLU 109
-180 SER 100 GLN 110
-181 ALA 101 LYS 108
-182 ALA 101 GLU 109
-183 LYS 102 LYS 104
-184 LYS 102 ASN 105
-185 LYS 102 SER 106
-186 LYS 102 GLY 107
-187 LYS 102 LYS 108
-188 ASP 103 ASN 105
-189 ASP 103 SER 106
-190 LYS 104 SER 106
-191 ASN 105 GLY 107
-192 SER 106 LYS 108
-193 ILE 114 ALA 116
-194 ILE 114 SER 117
-195 LYS 115 SER 117
-196 ALA 116 SER 118
-197 LEU 120 GLU 122
-198 LEU 120 ASP 123
-199 LEU 120 GLU 124
-200 ASN 121 ASP 123
-201 ASN 121 GLU 124
-202 GLU 122 GLU 124
-203 GLU 122 ILE 125
-204 ASP 123 ILE 125
-205 ASP 123 GLN 126
-206 GLU 124 GLN 126
-207 GLU 124 LYS 127
-208 ILE 125 LYS 127
-209 ILE 125 MET 128
-210 ILE 125 VAL 129
-211 GLN 126 MET 128
-212 GLN 126 VAL 129
-213 GLN 126 ARG 130
-214 LYS 127 VAL 129
-215 LYS 127 ARG 130
-216 LYS 127 ASP 131
-217 MET 128 ARG 130
-218 MET 128 ASP 131
-219 VAL 129 ASP 131
-220 VAL 129 ALA 132
-221 ARG 130 ALA 132
-222 ARG 130 GLU 133
-223 ASP 131 GLU 133
-224 ASP 131 ALA 134
-225 ASP 131 ASN 135
-226 ALA 132 ALA 134
-227 ALA 132 ASN 135
-228 GLU 133 ASN 135
-229 ALA 134 ALA 136
-230 ASN 135 GLU 137
-231 ASN 135 ALA 138
-232 ALA 136 ALA 138
-233 ALA 136 ASP 139
-234 ALA 136 ARG 140
-235 GLU 137 ASP 139
-236 GLU 137 ARG 140
-237 GLU 137 LYS 141
-238 ALA 138 ARG 140
-239 ALA 138 LYS 141
-240 ALA 138 PHE 142
-241 ASP 139 LYS 141
-242 ASP 139 PHE 142
-243 ARG 140 PHE 142
-244 ARG 140 GLU 143
-245 LYS 141 GLU 143
-246 LYS 141 GLU 144
-247 PHE 142 GLU 144
-248 PHE 142 LEU 145
-249 GLU 143 LEU 145
-250 GLU 143 VAL 146
-251 GLU 143 GLN 147
-252 GLU 144 VAL 146
-253 GLU 144 GLN 147
-254 LEU 145 GLN 147
-255 LEU 145 THR 148
-256 VAL 146 THR 148
-257 VAL 146 ARG 149
-258 VAL 146 ASN 150
-259 GLN 147 ARG 149
-260 GLN 147 ASN 150
-261 THR 148 ASN 150
-262 THR 148 GLN 151
-263 ARG 149 GLN 151
-264 ARG 149 GLY 152
-265 ASN 150 GLY 152
-266 ASN 150 ASP 153
-267 GLN 151 ASP 153
-268 GLN 151 HIS 154
-269 GLN 151 LEU 155
-270 GLY 152 HIS 154
-271 GLY 152 LEU 155
-272 GLY 152 LEU 156
-273 ASP 153 LEU 155
-274 ASP 153 LEU 156
-275 ASP 153 HIS 157
-276 HIS 154 LEU 156
-277 HIS 154 HIS 157
-278 HIS 154 SER 158
-279 LEU 155 HIS 157
-280 LEU 155 SER 158
-281 LEU 155 THR 159
-282 LEU 156 SER 158
-283 LEU 156 THR 159
-284 HIS 157 THR 159
-285 HIS 157 ARG 160
-286 SER 158 ARG 160
-287 SER 158 LYS 161
-288 SER 158 GLN 162
-289 THR 159 LYS 161
-290 THR 159 GLN 162
-291 ARG 160 GLN 162
-292 ARG 160 VAL 163
-293 LYS 161 VAL 163
-294 LYS 161 GLU 164
-295 GLN 162 GLU 164
-296 GLN 162 GLU 165
-297 VAL 163 GLU 165
-298 VAL 163 ALA 166
-299 GLU 164 ALA 166
-300 GLU 165 GLY 167
-301 ALA 166 ASP 168
-302 ALA 166 LYS 169
-303 GLY 167 LYS 169
-304 ASP 168 LEU 170
-305 LEU 170 ALA 172
-306 LEU 170 ASP 173
-307 LEU 170 ASP 174
-308 PRO 171 ASP 173
-309 PRO 171 ASP 174
-310 PRO 171 LYS 175
-311 ALA 172 ASP 174
-312 ALA 172 LYS 175
-313 ASP 173 LYS 175
-314 ASP 173 THR 176
-315 ASP 174 THR 176
-316 ASP 174 ALA 177
-317 LYS 175 ALA 177
-318 LYS 175 ILE 178
-319 THR 176 ILE 178
-320 THR 176 GLU 179
-321 ALA 177 GLU 179
-322 ALA 177 SER 180
-323 ALA 177 ALA 181
-324 ILE 178 SER 180
-325 ILE 178 ALA 181
-326 ILE 178 LEU 182
-327 GLU 179 ALA 181
-328 GLU 179 LEU 182
-329 SER 180 LEU 182
-330 SER 180 THR 183
-331 ALA 181 THR 183
-332 ALA 181 ALA 184
-333 ALA 181 LEU 185
-334 LEU 182 ALA 184
-335 LEU 182 LEU 185
-336 THR 183 LEU 185
-337 THR 183 GLU 186
-338 ALA 184 GLU 186
-339 ALA 184 THR 187
-340 LEU 185 THR 187
-341 LEU 185 ALA 188
-342 GLU 186 ALA 188
-343 GLU 186 LEU 189
-344 THR 187 LEU 189
-345 THR 187 LYS 190
-346 ALA 188 LYS 190
-347 LEU 189 GLY 191
-348 GLY 191 ASP 193
-349 GLU 192 LYS 194
-350 ASP 193 ALA 195
-351 ASP 193 ALA 196
-352 LYS 194 ALA 196
-353 LYS 194 ILE 197
-354 LYS 194 GLU 198
-355 ALA 195 ILE 197
-356 ALA 195 GLU 198
-357 ALA 196 GLU 198
-358 ALA 196 ALA 199
-359 ILE 197 ALA 199
-360 ILE 197 LYS 200
-361 GLU 198 LYS 200
-362 GLU 198 MET 201
-363 ALA 199 MET 201
-364 ALA 199 GLN 202
-365 LYS 200 GLN 202
-366 LYS 200 GLU 203
-367 MET 201 GLU 203
-368 MET 201 LEU 204
-369 MET 201 ALA 205
-370 GLN 202 LEU 204
-371 GLN 202 ALA 205
-372 GLU 203 ALA 205
-373 GLU 203 GLN 206
-374 LEU 204 GLN 206
-375 LEU 204 VAL 207
-376 ALA 205 VAL 207
-377 ALA 205 SER 208
-378 GLN 206 SER 208
-379 VAL 207 GLN 209
-380 SER 208 LYS 210
-381 SER 208 LEU 211
-382 GLN 209 LEU 211
-383 GLN 209 MET 212
-384 LYS 210 MET 212
-385 LYS 210 GLU 213
-386 LYS 210 ILE 214
-387 LEU 211 GLU 213
-388 LEU 211 ILE 214
-389 LEU 211 ALA 215
-390 MET 212 ILE 214
-391 MET 212 ALA 215
-392 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -211.640946850285
- VDW energy between peptide-group centers: -386.775169865741
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.63045
- 2 VAL 7 ASN 28 -0.63399
- 3 VAL 7 THR 29 -0.65865
- 4 THR 8 LYS 27 -0.34598
- 5 PRO 9 LYS 27 -0.42023
- 6 LEU 10 ALA 26 -0.47831
- 7 LEU 10 GLN 55 -0.62142
- 8 LEU 10 GLY 56 -0.39093
- 9 SER 11 ILE 25 -0.68895
- 10 SER 11 GLN 55 -1.25880
- 11 LEU 12 THR 23 -0.47756
- 12 LEU 12 LEU 24 -0.45348
- 13 LEU 12 LEU 54 -0.48392
- 14 GLY 13 VAL 53 -0.55119
- 15 GLU 15 GLY 19 -0.80123
- 16 GLU 15 VAL 20 -0.79170
- 17 THR 16 GLY 18 -1.49025
- 18 THR 16 LEU 221 -0.31809
- 19 GLY 19 ARG 60 -0.61005
- 20 VAL 20 LYS 59 -0.46812
- 21 VAL 20 ARG 60 -0.69199
- 22 ALA 26 ASN 28 -0.54826
- 23 PRO 32 ILE 91 -0.48210
- 24 THR 33 ASP 90 -0.51423
- 25 LYS 34 THR 88 -0.32956
- 26 LYS 34 PHE 89 -0.41696
- 27 HIS 35 THR 88 -0.51102
- 28 SER 36 VAL 87 -0.61582
- 29 PHE 39 ARG 219 -0.89567
- 30 THR 41 ARG 80 -0.32649
- 31 GLU 43 ASN 45 -0.64988
- 32 GLU 43 PRO 79 -0.63742
- 33 ASP 44 ALA 78 -0.32254
- 34 SER 47 ASP 73 -0.33677
- 35 SER 47 GLY 74 -0.40366
- 36 ALA 48 LEU 72 -0.52107
- 37 VAL 49 ASN 71 -0.39261
- 38 VAL 49 THR 223 -0.69194
- 39 SER 50 PHE 70 -0.65083
- 40 ILE 51 GLN 69 -0.67033
- 41 HIS 52 GLY 68 -0.75330
- 42 VAL 53 SER 66 -1.19036
- 43 LEU 54 ASN 64 -0.41832
- 44 LEU 54 LYS 65 -0.61357
- 45 ARG 60 ALA 62 -1.05449
- 46 ALA 61 ASP 63 -0.90873
- 47 PRO 79 GLY 81 -0.56932
- 48 ILE 85 ALA 101 -0.56904
- 49 GLU 86 ALA 101 -0.34582
- 50 PHE 89 HIS 98 -0.48360
- 51 ASP 90 LEU 97 -0.71121
- 52 ILE 91 GLY 95 -0.42596
- 53 ILE 91 ILE 96 -0.43261
- 54 ASP 92 ASP 94 -1.00075
- 55 ILE 96 ILE 114 -0.34566
- 56 LEU 97 THR 113 -0.51645
- 57 HIS 98 ILE 112 -0.54005
- 58 VAL 99 LYS 111 -0.48676
- 59 SER 100 GLU 109 -0.44744
- 60 SER 100 GLN 110 -0.54888
- 61 ALA 101 LYS 108 -0.35824
- 62 ALA 101 GLU 109 -0.34921
- 63 LYS 102 GLY 107 -1.05700
- 64 ASP 103 ASN 105 -0.53485
- 65 LYS 115 SER 117 -0.93469
- 66 LEU 120 GLU 124 -0.42508
- 67 ASN 121 ASP 123 -1.25714
- 68 ASN 121 GLU 124 -0.64262
- 69 GLU 122 GLU 124 -1.34070
- 70 GLU 122 ILE 125 -0.40961
- 71 ASP 123 ILE 125 -0.80538
- 72 ASP 123 GLN 126 -0.33405
- 73 GLU 124 GLN 126 -1.21372
- 74 GLU 124 LYS 127 -0.46452
- 75 ILE 125 LYS 127 -1.27594
- 76 ILE 125 MET 128 -0.48179
- 77 GLN 126 MET 128 -1.48684
- 78 GLN 126 VAL 129 -0.91737
- 79 LYS 127 VAL 129 -1.91478
- 80 LYS 127 ARG 130 -0.75036
- 81 MET 128 ARG 130 -1.01607
- 82 MET 128 ASP 131 -0.48978
- 83 VAL 129 ASP 131 -0.89836
- 84 ASP 131 GLU 133 -1.31803
- 85 ASP 131 ALA 134 -0.44900
- 86 ALA 132 ALA 134 -1.00688
- 87 ALA 132 ASN 135 -0.62281
- 88 GLU 133 ASN 135 -1.36532
- 89 ASN 135 GLU 137 -1.16226
- 90 ASN 135 ALA 138 -0.47165
- 91 ALA 136 ALA 138 -1.14669
- 92 ALA 136 ASP 139 -0.63671
- 93 GLU 137 ASP 139 -1.99528
- 94 GLU 137 ARG 140 -0.75602
- 95 ALA 138 ARG 140 -1.36379
- 96 ALA 138 LYS 141 -0.63962
- 97 ASP 139 LYS 141 -1.22645
- 98 ASP 139 PHE 142 -0.34018
- 99 ARG 140 PHE 142 -0.58228
-100 ARG 140 GLU 143 -0.35465
-101 LYS 141 GLU 143 -1.29918
-102 LYS 141 GLU 144 -0.40050
-103 PHE 142 GLU 144 -0.90984
-104 PHE 142 LEU 145 -0.44041
-105 GLU 143 LEU 145 -1.56328
-106 GLU 143 VAL 146 -0.49646
-107 GLU 144 VAL 146 -0.88790
-108 GLU 144 GLN 147 -0.39869
-109 LEU 145 GLN 147 -1.06146
-110 VAL 146 THR 148 -0.63332
-111 VAL 146 ARG 149 -0.37105
-112 GLN 147 ARG 149 -1.04142
-113 GLN 147 ASN 150 -0.47104
-114 THR 148 ASN 150 -1.15694
-115 THR 148 GLN 151 -0.38546
-116 ARG 149 GLN 151 -1.49523
-117 ARG 149 GLY 152 -0.55473
-118 ASN 150 GLY 152 -1.03103
-119 ASN 150 ASP 153 -0.34913
-120 GLN 151 ASP 153 -1.14273
-121 GLN 151 HIS 154 -0.58088
-122 GLY 152 HIS 154 -2.14928
-123 GLY 152 LEU 155 -0.77652
-124 ASP 153 LEU 155 -1.21365
-125 ASP 153 LEU 156 -0.50092
-126 HIS 154 LEU 156 -0.91659
-127 HIS 154 HIS 157 -0.43844
-128 LEU 155 HIS 157 -0.86095
-129 LEU 155 SER 158 -0.51540
-130 LEU 156 SER 158 -1.05864
-131 LEU 156 THR 159 -0.53069
-132 HIS 157 THR 159 -1.00155
-133 SER 158 ARG 160 -0.70846
-134 SER 158 LYS 161 -0.43790
-135 THR 159 LYS 161 -1.18083
-136 THR 159 GLN 162 -0.31440
-137 ARG 160 GLN 162 -0.63832
-138 LYS 161 VAL 163 -0.93418
-139 GLN 162 GLU 164 -0.63188
-140 VAL 163 GLU 165 -1.01289
-141 VAL 163 ALA 166 -0.49858
-142 GLU 164 ALA 166 -1.64419
-143 ALA 166 ASP 168 -1.07014
-144 ALA 166 LYS 169 -0.46276
-145 GLY 167 LYS 169 -0.69802
-146 PRO 171 ASP 173 -1.20831
-147 PRO 171 ASP 174 -0.61956
-148 ALA 172 ASP 174 -1.27135
-149 ALA 172 LYS 175 -0.41886
-150 ASP 173 LYS 175 -0.79901
-151 ASP 174 THR 176 -0.75171
-152 LYS 175 ALA 177 -0.73462
-153 LYS 175 ILE 178 -0.35487
-154 THR 176 ILE 178 -0.84129
-155 THR 176 GLU 179 -0.41806
-156 ALA 177 GLU 179 -1.13693
-157 ALA 177 SER 180 -0.59020
-158 ILE 178 SER 180 -1.31722
-159 ILE 178 ALA 181 -0.63487
-160 GLU 179 ALA 181 -1.05035
-161 GLU 179 LEU 182 -0.40333
-162 SER 180 LEU 182 -0.99315
-163 SER 180 THR 183 -0.38718
-164 ALA 181 THR 183 -1.05745
-165 ALA 181 ALA 184 -0.49484
-166 LEU 182 ALA 184 -1.17647
-167 LEU 182 LEU 185 -0.50460
-168 THR 183 LEU 185 -1.13739
-169 THR 183 GLU 186 -0.41615
-170 ALA 184 GLU 186 -1.05929
-171 ALA 184 THR 187 -0.47797
-172 LEU 185 THR 187 -1.14907
-173 LEU 185 ALA 188 -0.46070
-174 GLU 186 ALA 188 -0.99495
-175 GLU 186 LEU 189 -0.35353
-176 THR 187 LEU 189 -1.16877
-177 ALA 188 LYS 190 -0.84878
-178 ASP 193 ALA 195 -1.06415
-179 ASP 193 ALA 196 -0.38845
-180 LYS 194 ALA 196 -1.04371
-181 LYS 194 ILE 197 -0.56351
-182 ALA 195 ILE 197 -1.31889
-183 ALA 195 GLU 198 -0.70032
-184 ALA 196 GLU 198 -1.38240
-185 ALA 196 ALA 199 -0.32200
-186 ILE 197 ALA 199 -0.62073
-187 ILE 197 LYS 200 -0.35115
-188 GLU 198 LYS 200 -1.13280
-189 GLU 198 MET 201 -0.46371
-190 ALA 199 MET 201 -1.20096
-191 ALA 199 GLN 202 -0.64035
-192 LYS 200 GLN 202 -2.02159
-193 LYS 200 GLU 203 -0.56957
-194 MET 201 GLU 203 -0.90659
-195 MET 201 LEU 204 -0.39521
-196 GLN 202 LEU 204 -1.12547
-197 GLN 202 ALA 205 -0.56889
-198 GLU 203 ALA 205 -1.18846
-199 GLU 203 GLN 206 -0.40395
-200 LEU 204 GLN 206 -1.03104
-201 LEU 204 VAL 207 -0.45829
-202 ALA 205 VAL 207 -0.74384
-203 SER 208 LYS 210 -0.81792
-204 SER 208 LEU 211 -0.32677
-205 GLN 209 LEU 211 -0.75272
-206 GLN 209 MET 212 -0.36679
-207 LYS 210 MET 212 -1.38286
-208 LYS 210 GLU 213 -0.52003
-209 LEU 211 GLU 213 -1.23850
-210 LEU 211 ILE 214 -0.62367
-211 MET 212 ILE 214 -1.15544
-212 MET 212 ALA 215 -0.50161
-213 GLU 213 ALA 215 -0.89979
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.63045
- 2 VAL 7 THR 29 -0.65865
- 3 PRO 9 LYS 27 -0.42023
- 4 LEU 10 ALA 26 -0.47831
- 5 LEU 10 GLY 56 -0.39093
- 6 SER 11 ILE 25 -0.68895
- 7 SER 11 GLN 55 -1.25880
- 8 LEU 12 THR 23 -0.47756
- 9 LEU 12 LEU 54 -0.48392
- 10 GLY 13 VAL 53 -0.55119
- 11 GLU 15 GLY 19 -0.80123
- 12 THR 16 GLY 18 -1.49025
- 13 THR 16 LEU 221 -0.31809
- 14 VAL 20 ARG 60 -0.69199
- 15 ALA 26 ASN 28 -0.54826
- 16 PRO 32 ILE 91 -0.48210
- 17 THR 33 ASP 90 -0.51423
- 18 LYS 34 PHE 89 -0.41696
- 19 HIS 35 THR 88 -0.51102
- 20 SER 36 VAL 87 -0.61582
- 21 PHE 39 ARG 219 -0.89567
- 22 THR 41 ARG 80 -0.32649
- 23 GLU 43 ASN 45 -0.64988
- 24 GLU 43 PRO 79 -0.63742
- 25 ASP 44 ALA 78 -0.32254
- 26 SER 47 GLY 74 -0.40366
- 27 ALA 48 LEU 72 -0.52107
- 28 VAL 49 ASN 71 -0.39261
- 29 VAL 49 THR 223 -0.69194
- 30 SER 50 PHE 70 -0.65083
- 31 ILE 51 GLN 69 -0.67033
- 32 HIS 52 GLY 68 -0.75330
- 33 VAL 53 SER 66 -1.19036
- 34 LEU 54 LYS 65 -0.61357
- 35 ARG 60 ALA 62 -1.05449
- 36 ALA 61 ASP 63 -0.90873
- 37 PRO 79 GLY 81 -0.56932
- 38 ILE 85 ALA 101 -0.56904
- 39 PHE 89 HIS 98 -0.48360
- 40 ASP 90 LEU 97 -0.71121
- 41 ILE 91 ILE 96 -0.43261
- 42 ASP 92 ASP 94 -1.00075
- 43 ILE 96 ILE 114 -0.34566
- 44 LEU 97 THR 113 -0.51645
- 45 HIS 98 ILE 112 -0.54005
- 46 VAL 99 LYS 111 -0.48676
- 47 SER 100 GLN 110 -0.54888
- 48 ALA 101 LYS 108 -0.35824
- 49 LYS 102 GLY 107 -1.05700
- 50 ASP 103 ASN 105 -0.53485
- 51 LYS 115 SER 117 -0.93469
- 52 LEU 120 GLU 124 -0.42508
- 53 ASN 121 ASP 123 -1.25714
- 54 ASN 121 GLU 124 -0.64262
- 55 GLU 122 GLU 124 -1.34070
- 56 GLU 122 ILE 125 -0.40961
- 57 ASP 123 ILE 125 -0.80538
- 58 ASP 123 GLN 126 -0.33405
- 59 GLU 124 GLN 126 -1.21372
- 60 GLU 124 LYS 127 -0.46452
- 61 ILE 125 LYS 127 -1.27594
- 62 ILE 125 MET 128 -0.48179
- 63 GLN 126 MET 128 -1.48684
- 64 GLN 126 VAL 129 -0.91737
- 65 LYS 127 VAL 129 -1.91478
- 66 LYS 127 ARG 130 -0.75036
- 67 MET 128 ARG 130 -1.01607
- 68 MET 128 ASP 131 -0.48978
- 69 VAL 129 ASP 131 -0.89836
- 70 ASP 131 GLU 133 -1.31803
- 71 ASP 131 ALA 134 -0.44900
- 72 ALA 132 ALA 134 -1.00688
- 73 ALA 132 ASN 135 -0.62281
- 74 GLU 133 ASN 135 -1.36532
- 75 ASN 135 GLU 137 -1.16226
- 76 ASN 135 ALA 138 -0.47165
- 77 ALA 136 ALA 138 -1.14669
- 78 ALA 136 ASP 139 -0.63671
- 79 GLU 137 ASP 139 -1.99528
- 80 GLU 137 ARG 140 -0.75602
- 81 ALA 138 ARG 140 -1.36379
- 82 ALA 138 LYS 141 -0.63962
- 83 ASP 139 LYS 141 -1.22645
- 84 ASP 139 PHE 142 -0.34018
- 85 ARG 140 PHE 142 -0.58228
- 86 ARG 140 GLU 143 -0.35465
- 87 LYS 141 GLU 143 -1.29918
- 88 LYS 141 GLU 144 -0.40050
- 89 PHE 142 GLU 144 -0.90984
- 90 PHE 142 LEU 145 -0.44041
- 91 GLU 143 LEU 145 -1.56328
- 92 GLU 143 VAL 146 -0.49646
- 93 GLU 144 VAL 146 -0.88790
- 94 GLU 144 GLN 147 -0.39869
- 95 LEU 145 GLN 147 -1.06146
- 96 VAL 146 THR 148 -0.63332
- 97 VAL 146 ARG 149 -0.37105
- 98 GLN 147 ARG 149 -1.04142
- 99 GLN 147 ASN 150 -0.47104
-100 THR 148 ASN 150 -1.15694
-101 THR 148 GLN 151 -0.38546
-102 ARG 149 GLN 151 -1.49523
-103 ARG 149 GLY 152 -0.55473
-104 ASN 150 GLY 152 -1.03103
-105 ASN 150 ASP 153 -0.34913
-106 GLN 151 ASP 153 -1.14273
-107 GLN 151 HIS 154 -0.58088
-108 GLY 152 HIS 154 -2.14928
-109 GLY 152 LEU 155 -0.77652
-110 ASP 153 LEU 155 -1.21365
-111 ASP 153 LEU 156 -0.50092
-112 HIS 154 LEU 156 -0.91659
-113 HIS 154 HIS 157 -0.43844
-114 LEU 155 HIS 157 -0.86095
-115 LEU 155 SER 158 -0.51540
-116 LEU 156 SER 158 -1.05864
-117 LEU 156 THR 159 -0.53069
-118 HIS 157 THR 159 -1.00155
-119 SER 158 ARG 160 -0.70846
-120 SER 158 LYS 161 -0.43790
-121 THR 159 LYS 161 -1.18083
-122 THR 159 GLN 162 -0.31440
-123 ARG 160 GLN 162 -0.63832
-124 LYS 161 VAL 163 -0.93418
-125 GLN 162 GLU 164 -0.63188
-126 VAL 163 GLU 165 -1.01289
-127 VAL 163 ALA 166 -0.49858
-128 GLU 164 ALA 166 -1.64419
-129 ALA 166 ASP 168 -1.07014
-130 ALA 166 LYS 169 -0.46276
-131 GLY 167 LYS 169 -0.69802
-132 PRO 171 ASP 173 -1.20831
-133 PRO 171 ASP 174 -0.61956
-134 ALA 172 ASP 174 -1.27135
-135 ALA 172 LYS 175 -0.41886
-136 ASP 173 LYS 175 -0.79901
-137 ASP 174 THR 176 -0.75171
-138 LYS 175 ALA 177 -0.73462
-139 LYS 175 ILE 178 -0.35487
-140 THR 176 ILE 178 -0.84129
-141 THR 176 GLU 179 -0.41806
-142 ALA 177 GLU 179 -1.13693
-143 ALA 177 SER 180 -0.59020
-144 ILE 178 SER 180 -1.31722
-145 ILE 178 ALA 181 -0.63487
-146 GLU 179 ALA 181 -1.05035
-147 GLU 179 LEU 182 -0.40333
-148 SER 180 LEU 182 -0.99315
-149 SER 180 THR 183 -0.38718
-150 ALA 181 THR 183 -1.05745
-151 ALA 181 ALA 184 -0.49484
-152 LEU 182 ALA 184 -1.17647
-153 LEU 182 LEU 185 -0.50460
-154 THR 183 LEU 185 -1.13739
-155 THR 183 GLU 186 -0.41615
-156 ALA 184 GLU 186 -1.05929
-157 ALA 184 THR 187 -0.47797
-158 LEU 185 THR 187 -1.14907
-159 LEU 185 ALA 188 -0.46070
-160 GLU 186 ALA 188 -0.99495
-161 GLU 186 LEU 189 -0.35353
-162 THR 187 LEU 189 -1.16877
-163 ALA 188 LYS 190 -0.84878
-164 ASP 193 ALA 195 -1.06415
-165 ASP 193 ALA 196 -0.38845
-166 LYS 194 ALA 196 -1.04371
-167 LYS 194 ILE 197 -0.56351
-168 ALA 195 ILE 197 -1.31889
-169 ALA 195 GLU 198 -0.70032
-170 ALA 196 GLU 198 -1.38240
-171 ALA 196 ALA 199 -0.32200
-172 ILE 197 ALA 199 -0.62073
-173 ILE 197 LYS 200 -0.35115
-174 GLU 198 LYS 200 -1.13280
-175 GLU 198 MET 201 -0.46371
-176 ALA 199 MET 201 -1.20096
-177 ALA 199 GLN 202 -0.64035
-178 LYS 200 GLN 202 -2.02159
-179 LYS 200 GLU 203 -0.56957
-180 MET 201 GLU 203 -0.90659
-181 MET 201 LEU 204 -0.39521
-182 GLN 202 LEU 204 -1.12547
-183 GLN 202 ALA 205 -0.56889
-184 GLU 203 ALA 205 -1.18846
-185 GLU 203 GLN 206 -0.40395
-186 LEU 204 GLN 206 -1.03104
-187 LEU 204 VAL 207 -0.45829
-188 ALA 205 VAL 207 -0.74384
-189 SER 208 LYS 210 -0.81792
-190 SER 208 LEU 211 -0.32677
-191 GLN 209 LEU 211 -0.75272
-192 GLN 209 MET 212 -0.36679
-193 LYS 210 MET 212 -1.38286
-194 LYS 210 GLU 213 -0.52003
-195 LEU 211 GLU 213 -1.23850
-196 LEU 211 ILE 214 -0.62367
-197 MET 212 ILE 214 -1.15544
-198 MET 212 ALA 215 -0.50161
-199 GLU 213 ALA 215 -0.89979
-Helix 1 121 132
-Helix 2 135 148
-Helix 3 149 160
-Helix 4 174 190
-Helix 5 193 208
-Helix 6 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 31 36 91 86
-antiparallel beta 4 47 52 72 67
-antiparallel beta 5 88 91 98 95
-antiparallel beta 6 95 100 114 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 32 37 92 87
- beta 48 53 73 68
- beta 89 92 99 96
- beta 96 101 115 110
- helix 122 133
- helix 136 149
- helix 150 161
- helix 175 191
- helix 194 209
- helix 210 216
- roznica 0.401816173478435 1
- roznica 0.399686142992325 1
- roznica 0.397630265015365 1
- roznica 0.395648479783544 1
- roznica 0.393740493842586 1
- roznica 0.391905774845774 1
- roznica 0.390143553136352 1
- roznica 0.388452829638510 1
- roznica 0.386832389231927 1
- roznica 0.385280818755653 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 ILE 51
- 40 ILE 14 HIS 52
- 41 GLU 15 MET 17
- 42 GLU 15 GLY 18
- 43 GLU 15 GLY 19
- 44 GLU 15 VAL 20
- 45 GLU 15 MET 21
- 46 GLU 15 LEU 220
- 47 GLU 15 LEU 221
- 48 THR 16 GLY 18
- 49 THR 16 GLY 19
- 50 THR 16 LEU 220
- 51 THR 16 LEU 221
- 52 MET 17 GLY 19
- 53 GLY 19 LYS 59
- 54 GLY 19 ARG 60
- 55 GLY 19 ALA 61
- 56 VAL 20 LYS 59
- 57 VAL 20 ARG 60
- 58 THR 23 ILE 25
- 59 ALA 26 ASN 28
- 60 LYS 27 THR 29
- 61 THR 30 PRO 32
- 62 ILE 31 ILE 91
- 63 ILE 31 ASP 92
- 64 PRO 32 ASP 90
- 65 PRO 32 ILE 91
- 66 PRO 32 ASP 92
- 67 THR 33 PHE 89
- 68 THR 33 ASP 90
- 69 LYS 34 THR 88
- 70 LYS 34 PHE 89
- 71 HIS 35 VAL 87
- 72 HIS 35 THR 88
- 73 SER 36 GLU 86
- 74 SER 36 VAL 87
- 75 GLN 37 GLU 86
- 76 VAL 38 ASN 218
- 77 VAL 38 ARG 219
- 78 PHE 39 PRO 83
- 79 PHE 39 GLN 84
- 80 PHE 39 ASN 218
- 81 PHE 39 ARG 219
- 82 PHE 39 LEU 220
- 83 SER 40 ARG 80
- 84 SER 40 GLY 81
- 85 SER 40 MET 82
- 86 SER 40 PRO 83
- 87 SER 40 ARG 219
- 88 SER 40 LEU 220
- 89 THR 41 GLU 43
- 90 THR 41 ARG 80
- 91 THR 41 LEU 220
- 92 THR 41 LEU 221
- 93 ALA 42 ARG 80
- 94 GLU 43 ASN 45
- 95 GLU 43 PRO 79
- 96 GLU 43 ARG 80
- 97 ASP 44 GLN 46
- 98 ASP 44 PRO 77
- 99 ASP 44 ALA 78
-100 ASP 44 PRO 79
-101 ASN 45 SER 47
-102 ASN 45 PRO 77
-103 GLN 46 ALA 48
-104 SER 47 ASP 73
-105 SER 47 GLY 74
-106 SER 47 ILE 75
-107 ALA 48 ASN 71
-108 ALA 48 LEU 72
-109 ALA 48 ASP 73
-110 ALA 48 THR 223
-111 VAL 49 PHE 70
-112 VAL 49 ASN 71
-113 VAL 49 LEU 72
-114 VAL 49 LEU 222
-115 VAL 49 THR 223
-116 SER 50 GLN 69
-117 SER 50 PHE 70
-118 SER 50 ASN 71
-119 ILE 51 GLY 68
-120 ILE 51 GLN 69
-121 HIS 52 SER 66
-122 HIS 52 LEU 67
-123 HIS 52 GLY 68
-124 HIS 52 GLN 69
-125 VAL 53 LYS 65
-126 VAL 53 SER 66
-127 VAL 53 LEU 67
-128 LEU 54 ASN 64
-129 LEU 54 LYS 65
-130 LEU 54 SER 66
-131 GLN 55 ASN 64
-132 GLU 57 LYS 59
-133 ARG 58 ARG 60
-134 LYS 59 ALA 61
-135 ARG 60 ALA 62
-136 ARG 60 ASP 63
-137 ALA 61 ASP 63
-138 ALA 62 ASN 64
-139 LYS 65 LEU 67
-140 SER 66 GLY 68
-141 LEU 72 GLY 74
-142 ILE 75 PRO 77
-143 ALA 78 ARG 80
-144 PRO 79 GLY 81
-145 ARG 80 MET 82
-146 GLY 81 PRO 83
-147 GLN 84 GLU 86
-148 GLN 84 LYS 102
-149 ILE 85 ALA 101
-150 ILE 85 LYS 102
-151 GLU 86 SER 100
-152 GLU 86 ALA 101
-153 VAL 87 SER 100
-154 THR 88 HIS 98
-155 THR 88 VAL 99
-156 PHE 89 LEU 97
-157 PHE 89 HIS 98
-158 ASP 90 ILE 96
-159 ASP 90 LEU 97
-160 ILE 91 ALA 93
-161 ILE 91 ASP 94
-162 ILE 91 GLY 95
-163 ILE 91 ILE 96
-164 ILE 91 LEU 97
-165 ASP 92 ASP 94
-166 ASP 92 GLY 95
-167 ALA 93 GLY 95
-168 ASP 94 ILE 96
-169 GLY 95 LYS 115
-170 ILE 96 THR 113
-171 ILE 96 ILE 114
-172 ILE 96 LYS 115
-173 LEU 97 ILE 112
-174 LEU 97 THR 113
-175 HIS 98 LYS 111
-176 HIS 98 ILE 112
-177 HIS 98 THR 113
-178 VAL 99 GLN 110
-179 VAL 99 LYS 111
-180 SER 100 GLU 109
-181 SER 100 GLN 110
-182 ALA 101 LYS 108
-183 ALA 101 GLU 109
-184 LYS 102 LYS 104
-185 LYS 102 ASN 105
-186 LYS 102 SER 106
-187 LYS 102 GLY 107
-188 LYS 102 LYS 108
-189 ASP 103 ASN 105
-190 ASP 103 SER 106
-191 LYS 104 SER 106
-192 ASN 105 GLY 107
-193 SER 106 LYS 108
-194 ILE 114 ALA 116
-195 ILE 114 SER 117
-196 LYS 115 SER 117
-197 ALA 116 SER 118
-198 LEU 120 GLU 122
-199 LEU 120 ASP 123
-200 LEU 120 GLU 124
-201 ASN 121 ASP 123
-202 ASN 121 GLU 124
-203 GLU 122 GLU 124
-204 GLU 122 ILE 125
-205 ASP 123 ILE 125
-206 ASP 123 GLN 126
-207 GLU 124 GLN 126
-208 GLU 124 LYS 127
-209 ILE 125 LYS 127
-210 ILE 125 MET 128
-211 ILE 125 VAL 129
-212 GLN 126 MET 128
-213 GLN 126 VAL 129
-214 GLN 126 ARG 130
-215 LYS 127 VAL 129
-216 LYS 127 ARG 130
-217 LYS 127 ASP 131
-218 MET 128 ARG 130
-219 MET 128 ASP 131
-220 VAL 129 ASP 131
-221 VAL 129 ALA 132
-222 ARG 130 ALA 132
-223 ARG 130 GLU 133
-224 ASP 131 GLU 133
-225 ASP 131 ALA 134
-226 ASP 131 ASN 135
-227 ALA 132 ALA 134
-228 ALA 132 ASN 135
-229 GLU 133 ASN 135
-230 ALA 134 ALA 136
-231 ASN 135 GLU 137
-232 ASN 135 ALA 138
-233 ALA 136 ALA 138
-234 ALA 136 ASP 139
-235 ALA 136 ARG 140
-236 GLU 137 ASP 139
-237 GLU 137 ARG 140
-238 GLU 137 LYS 141
-239 ALA 138 ARG 140
-240 ALA 138 LYS 141
-241 ALA 138 PHE 142
-242 ASP 139 LYS 141
-243 ASP 139 PHE 142
-244 ASP 139 GLU 143
-245 ARG 140 PHE 142
-246 ARG 140 GLU 143
-247 LYS 141 GLU 143
-248 LYS 141 GLU 144
-249 PHE 142 GLU 144
-250 PHE 142 LEU 145
-251 GLU 143 LEU 145
-252 GLU 143 VAL 146
-253 GLU 144 VAL 146
-254 GLU 144 GLN 147
-255 LEU 145 GLN 147
-256 LEU 145 THR 148
-257 LEU 145 ARG 149
-258 VAL 146 THR 148
-259 VAL 146 ARG 149
-260 VAL 146 ASN 150
-261 GLN 147 ARG 149
-262 GLN 147 ASN 150
-263 THR 148 ASN 150
-264 THR 148 GLN 151
-265 ARG 149 GLN 151
-266 ARG 149 GLY 152
-267 ASN 150 GLY 152
-268 ASN 150 ASP 153
-269 GLN 151 ASP 153
-270 GLN 151 HIS 154
-271 GLN 151 LEU 155
-272 GLY 152 HIS 154
-273 GLY 152 LEU 155
-274 GLY 152 LEU 156
-275 ASP 153 LEU 155
-276 ASP 153 LEU 156
-277 ASP 153 HIS 157
-278 HIS 154 LEU 156
-279 HIS 154 HIS 157
-280 HIS 154 SER 158
-281 LEU 155 HIS 157
-282 LEU 155 SER 158
-283 LEU 155 THR 159
-284 LEU 156 SER 158
-285 LEU 156 THR 159
-286 HIS 157 THR 159
-287 HIS 157 ARG 160
-288 SER 158 ARG 160
-289 SER 158 LYS 161
-290 SER 158 GLN 162
-291 THR 159 LYS 161
-292 THR 159 GLN 162
-293 ARG 160 GLN 162
-294 ARG 160 VAL 163
-295 LYS 161 VAL 163
-296 LYS 161 GLU 164
-297 GLN 162 GLU 164
-298 GLN 162 GLU 165
-299 VAL 163 GLU 165
-300 VAL 163 ALA 166
-301 GLU 164 ALA 166
-302 GLU 165 GLY 167
-303 ALA 166 ASP 168
-304 ALA 166 LYS 169
-305 GLY 167 LYS 169
-306 ASP 168 LEU 170
-307 LEU 170 ALA 172
-308 LEU 170 ASP 173
-309 LEU 170 ASP 174
-310 PRO 171 ASP 173
-311 PRO 171 ASP 174
-312 PRO 171 LYS 175
-313 ALA 172 ASP 174
-314 ALA 172 LYS 175
-315 ASP 173 LYS 175
-316 ASP 173 THR 176
-317 ASP 174 THR 176
-318 ASP 174 ALA 177
-319 LYS 175 ALA 177
-320 LYS 175 ILE 178
-321 THR 176 ILE 178
-322 THR 176 GLU 179
-323 ALA 177 GLU 179
-324 ALA 177 SER 180
-325 ALA 177 ALA 181
-326 ILE 178 SER 180
-327 ILE 178 ALA 181
-328 ILE 178 LEU 182
-329 GLU 179 ALA 181
-330 GLU 179 LEU 182
-331 SER 180 LEU 182
-332 SER 180 THR 183
-333 ALA 181 THR 183
-334 ALA 181 ALA 184
-335 ALA 181 LEU 185
-336 LEU 182 ALA 184
-337 LEU 182 LEU 185
-338 THR 183 LEU 185
-339 THR 183 GLU 186
-340 ALA 184 GLU 186
-341 ALA 184 THR 187
-342 LEU 185 THR 187
-343 LEU 185 ALA 188
-344 GLU 186 ALA 188
-345 GLU 186 LEU 189
-346 THR 187 LEU 189
-347 THR 187 LYS 190
-348 ALA 188 LYS 190
-349 LEU 189 GLY 191
-350 GLY 191 ASP 193
-351 GLU 192 LYS 194
-352 ASP 193 ALA 195
-353 ASP 193 ALA 196
-354 LYS 194 ALA 196
-355 LYS 194 ILE 197
-356 LYS 194 GLU 198
-357 ALA 195 ILE 197
-358 ALA 195 GLU 198
-359 ALA 196 GLU 198
-360 ALA 196 ALA 199
-361 ILE 197 ALA 199
-362 ILE 197 LYS 200
-363 GLU 198 LYS 200
-364 GLU 198 MET 201
-365 ALA 199 MET 201
-366 ALA 199 GLN 202
-367 LYS 200 GLN 202
-368 LYS 200 GLU 203
-369 MET 201 GLU 203
-370 MET 201 LEU 204
-371 MET 201 ALA 205
-372 GLN 202 LEU 204
-373 GLN 202 ALA 205
-374 GLU 203 ALA 205
-375 GLU 203 GLN 206
-376 LEU 204 GLN 206
-377 LEU 204 VAL 207
-378 ALA 205 VAL 207
-379 ALA 205 SER 208
-380 GLN 206 SER 208
-381 VAL 207 GLN 209
-382 SER 208 LYS 210
-383 SER 208 LEU 211
-384 GLN 209 LEU 211
-385 GLN 209 MET 212
-386 LYS 210 MET 212
-387 LYS 210 GLU 213
-388 LYS 210 ILE 214
-389 LEU 211 GLU 213
-390 LEU 211 ILE 214
-391 LEU 211 ALA 215
-392 MET 212 ILE 214
-393 MET 212 ALA 215
-394 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -209.428082404137
- VDW energy between peptide-group centers: -395.085797216762
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.61193
- 2 VAL 7 ASN 28 -0.65007
- 3 VAL 7 THR 29 -0.65394
- 4 THR 8 LYS 27 -0.35180
- 5 PRO 9 LYS 27 -0.43087
- 6 LEU 10 ALA 26 -0.47426
- 7 LEU 10 GLN 55 -0.58708
- 8 LEU 10 GLY 56 -0.36644
- 9 SER 11 ILE 25 -0.70466
- 10 SER 11 GLN 55 -1.15299
- 11 LEU 12 THR 23 -0.48139
- 12 LEU 12 LEU 24 -0.46420
- 13 LEU 12 LEU 54 -0.50348
- 14 GLY 13 VAL 53 -0.54067
- 15 GLU 15 GLY 19 -0.81972
- 16 GLU 15 VAL 20 -0.83649
- 17 THR 16 GLY 18 -1.44430
- 18 THR 16 LEU 221 -0.32053
- 19 GLY 19 ARG 60 -0.61513
- 20 VAL 20 LYS 59 -0.45724
- 21 VAL 20 ARG 60 -0.68319
- 22 ALA 26 ASN 28 -0.52518
- 23 PRO 32 ILE 91 -0.48390
- 24 THR 33 ASP 90 -0.50656
- 25 LYS 34 THR 88 -0.31889
- 26 LYS 34 PHE 89 -0.42819
- 27 HIS 35 THR 88 -0.51986
- 28 SER 36 VAL 87 -0.57654
- 29 PHE 39 ARG 219 -0.90174
- 30 THR 41 ARG 80 -0.32652
- 31 GLU 43 ASN 45 -0.69299
- 32 GLU 43 PRO 79 -0.52260
- 33 ASP 44 ALA 78 -0.32222
- 34 SER 47 ASP 73 -0.33693
- 35 SER 47 GLY 74 -0.38623
- 36 ALA 48 LEU 72 -0.47012
- 37 VAL 49 ASN 71 -0.37066
- 38 VAL 49 THR 223 -0.68679
- 39 SER 50 PHE 70 -0.70506
- 40 ILE 51 GLN 69 -0.70110
- 41 HIS 52 GLY 68 -0.73697
- 42 VAL 53 SER 66 -1.16864
- 43 LEU 54 ASN 64 -0.41751
- 44 LEU 54 LYS 65 -0.60450
- 45 ARG 60 ALA 62 -1.03688
- 46 ALA 61 ASP 63 -0.89755
- 47 PRO 79 GLY 81 -0.56060
- 48 ILE 85 ALA 101 -0.59899
- 49 GLU 86 ALA 101 -0.30273
- 50 PHE 89 HIS 98 -0.46401
- 51 ASP 90 LEU 97 -0.72466
- 52 ILE 91 GLY 95 -0.42936
- 53 ILE 91 ILE 96 -0.42680
- 54 ASP 92 ASP 94 -0.96528
- 55 ILE 96 ILE 114 -0.34695
- 56 LEU 97 THR 113 -0.52167
- 57 HIS 98 ILE 112 -0.53395
- 58 VAL 99 LYS 111 -0.46806
- 59 SER 100 GLU 109 -0.46252
- 60 SER 100 GLN 110 -0.52796
- 61 ALA 101 LYS 108 -0.40599
- 62 ALA 101 GLU 109 -0.31363
- 63 LYS 102 GLY 107 -1.03578
- 64 LYS 102 LYS 108 -0.30259
- 65 ASP 103 ASN 105 -0.54947
- 66 LYS 115 SER 117 -0.93114
- 67 LEU 120 GLU 124 -0.40768
- 68 ASN 121 ASP 123 -1.18075
- 69 ASN 121 GLU 124 -0.55397
- 70 GLU 122 GLU 124 -1.14164
- 71 GLU 122 ILE 125 -0.41475
- 72 ASP 123 ILE 125 -0.93880
- 73 ASP 123 GLN 126 -0.38043
- 74 GLU 124 GLN 126 -1.31841
- 75 GLU 124 LYS 127 -0.47348
- 76 ILE 125 LYS 127 -1.14198
- 77 ILE 125 MET 128 -0.44334
- 78 GLN 126 MET 128 -1.28491
- 79 GLN 126 VAL 129 -0.79683
- 80 LYS 127 VAL 129 -1.84075
- 81 LYS 127 ARG 130 -0.73933
- 82 MET 128 ARG 130 -1.03369
- 83 MET 128 ASP 131 -0.49180
- 84 VAL 129 ASP 131 -0.86500
- 85 ARG 130 ALA 132 -0.50050
- 86 ASP 131 GLU 133 -1.34102
- 87 ASP 131 ALA 134 -0.45355
- 88 ALA 132 ALA 134 -0.98012
- 89 ALA 132 ASN 135 -0.55920
- 90 GLU 133 ASN 135 -1.15587
- 91 ASN 135 GLU 137 -1.20879
- 92 ASN 135 ALA 138 -0.48594
- 93 ALA 136 ALA 138 -1.10562
- 94 ALA 136 ASP 139 -0.59196
- 95 GLU 137 ASP 139 -1.71879
- 96 GLU 137 ARG 140 -0.67770
- 97 ALA 138 ARG 140 -1.37113
- 98 ALA 138 LYS 141 -0.62247
- 99 ASP 139 LYS 141 -1.21757
-100 ASP 139 PHE 142 -0.39389
-101 ARG 140 PHE 142 -0.66485
-102 ARG 140 GLU 143 -0.38565
-103 LYS 141 GLU 143 -1.30550
-104 LYS 141 GLU 144 -0.39371
-105 PHE 142 GLU 144 -0.86725
-106 PHE 142 LEU 145 -0.40818
-107 GLU 143 LEU 145 -1.35092
-108 GLU 143 VAL 146 -0.45604
-109 GLU 144 VAL 146 -0.93039
-110 GLU 144 GLN 147 -0.39868
-111 LEU 145 GLN 147 -1.02493
-112 LEU 145 THR 148 -0.33885
-113 VAL 146 THR 148 -0.70508
-114 VAL 146 ARG 149 -0.40471
-115 GLN 147 ARG 149 -1.04699
-116 GLN 147 ASN 150 -0.46393
-117 THR 148 ASN 150 -1.06769
-118 THR 148 GLN 151 -0.35417
-119 ARG 149 GLN 151 -1.22340
-120 ARG 149 GLY 152 -0.48929
-121 ASN 150 GLY 152 -1.02023
-122 ASN 150 ASP 153 -0.35931
-123 GLN 151 ASP 153 -1.20374
-124 GLN 151 HIS 154 -0.61073
-125 GLY 152 HIS 154 -2.13579
-126 GLY 152 LEU 155 -0.78737
-127 ASP 153 LEU 155 -1.20575
-128 ASP 153 LEU 156 -0.50072
-129 HIS 154 LEU 156 -0.93211
-130 HIS 154 HIS 157 -0.44552
-131 LEU 155 HIS 157 -0.86516
-132 LEU 155 SER 158 -0.50882
-133 LEU 156 SER 158 -1.02104
-134 LEU 156 THR 159 -0.51569
-135 HIS 157 THR 159 -1.01037
-136 SER 158 ARG 160 -0.76190
-137 SER 158 LYS 161 -0.45329
-138 THR 159 LYS 161 -1.17879
-139 THR 159 GLN 162 -0.30420
-140 ARG 160 GLN 162 -0.60682
-141 LYS 161 VAL 163 -0.95989
-142 GLN 162 GLU 164 -0.74265
-143 GLN 162 GLU 165 -0.31015
-144 VAL 163 GLU 165 -1.06558
-145 VAL 163 ALA 166 -0.48147
-146 GLU 164 ALA 166 -1.34702
-147 ALA 166 ASP 168 -1.07366
-148 ALA 166 LYS 169 -0.46127
-149 GLY 167 LYS 169 -0.68802
-150 PRO 171 ASP 173 -1.19757
-151 PRO 171 ASP 174 -0.61732
-152 ALA 172 ASP 174 -1.27935
-153 ALA 172 LYS 175 -0.43130
-154 ASP 173 LYS 175 -0.82252
-155 ASP 174 THR 176 -0.72635
-156 LYS 175 ALA 177 -0.74895
-157 LYS 175 ILE 178 -0.35748
-158 THR 176 ILE 178 -0.85726
-159 THR 176 GLU 179 -0.40945
-160 ALA 177 GLU 179 -1.10292
-161 ALA 177 SER 180 -0.58323
-162 ILE 178 SER 180 -1.32107
-163 ILE 178 ALA 181 -0.63350
-164 GLU 179 ALA 181 -1.07295
-165 GLU 179 LEU 182 -0.41075
-166 SER 180 LEU 182 -0.98042
-167 SER 180 THR 183 -0.38790
-168 ALA 181 THR 183 -1.04192
-169 ALA 181 ALA 184 -0.49378
-170 LEU 182 ALA 184 -1.18142
-171 LEU 182 LEU 185 -0.50648
-172 THR 183 LEU 185 -1.13026
-173 THR 183 GLU 186 -0.41203
-174 ALA 184 GLU 186 -1.04474
-175 ALA 184 THR 187 -0.47637
-176 LEU 185 THR 187 -1.15262
-177 LEU 185 ALA 188 -0.47076
-178 GLU 186 ALA 188 -1.02706
-179 GLU 186 LEU 189 -0.35518
-180 THR 187 LEU 189 -1.14585
-181 ALA 188 LYS 190 -0.82849
-182 ASP 193 ALA 195 -1.07074
-183 ASP 193 ALA 196 -0.39512
-184 LYS 194 ALA 196 -1.07947
-185 LYS 194 ILE 197 -0.56395
-186 ALA 195 ILE 197 -1.29490
-187 ALA 195 GLU 198 -0.68216
-188 ALA 196 GLU 198 -1.35104
-189 ALA 196 ALA 199 -0.33049
-190 ILE 197 ALA 199 -0.65116
-191 ILE 197 LYS 200 -0.36848
-192 GLU 198 LYS 200 -1.17368
-193 GLU 198 MET 201 -0.47342
-194 ALA 199 MET 201 -1.17458
-195 ALA 199 GLN 202 -0.61358
-196 LYS 200 GLN 202 -1.96345
-197 LYS 200 GLU 203 -0.55201
-198 MET 201 GLU 203 -0.90573
-199 MET 201 LEU 204 -0.40220
-200 GLN 202 LEU 204 -1.17094
-201 GLN 202 ALA 205 -0.57617
-202 GLU 203 ALA 205 -1.16916
-203 GLU 203 GLN 206 -0.39712
-204 LEU 204 GLN 206 -0.99848
-205 LEU 204 VAL 207 -0.44799
-206 ALA 205 VAL 207 -0.74640
-207 SER 208 LYS 210 -0.82610
-208 SER 208 LEU 211 -0.33758
-209 GLN 209 LEU 211 -0.77231
-210 GLN 209 MET 212 -0.36884
-211 LYS 210 MET 212 -1.33827
-212 LYS 210 GLU 213 -0.50879
-213 LEU 211 GLU 213 -1.21877
-214 LEU 211 ILE 214 -0.60969
-215 MET 212 ILE 214 -1.13279
-216 MET 212 ALA 215 -0.50751
-217 GLU 213 ALA 215 -0.93060
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.61193
- 2 VAL 7 THR 29 -0.65394
- 3 PRO 9 LYS 27 -0.43087
- 4 LEU 10 ALA 26 -0.47426
- 5 LEU 10 GLY 56 -0.36644
- 6 SER 11 ILE 25 -0.70466
- 7 SER 11 GLN 55 -1.15299
- 8 LEU 12 THR 23 -0.48139
- 9 LEU 12 LEU 54 -0.50348
- 10 GLY 13 VAL 53 -0.54067
- 11 GLU 15 VAL 20 -0.83649
- 12 THR 16 GLY 18 -1.44430
- 13 THR 16 LEU 221 -0.32053
- 14 VAL 20 ARG 60 -0.68319
- 15 ALA 26 ASN 28 -0.52518
- 16 PRO 32 ILE 91 -0.48390
- 17 THR 33 ASP 90 -0.50656
- 18 LYS 34 PHE 89 -0.42819
- 19 HIS 35 THR 88 -0.51986
- 20 SER 36 VAL 87 -0.57654
- 21 PHE 39 ARG 219 -0.90174
- 22 THR 41 ARG 80 -0.32652
- 23 GLU 43 ASN 45 -0.69299
- 24 GLU 43 PRO 79 -0.52260
- 25 ASP 44 ALA 78 -0.32222
- 26 SER 47 GLY 74 -0.38623
- 27 ALA 48 LEU 72 -0.47012
- 28 VAL 49 ASN 71 -0.37066
- 29 VAL 49 THR 223 -0.68679
- 30 SER 50 PHE 70 -0.70506
- 31 ILE 51 GLN 69 -0.70110
- 32 HIS 52 GLY 68 -0.73697
- 33 VAL 53 SER 66 -1.16864
- 34 LEU 54 LYS 65 -0.60450
- 35 ARG 60 ALA 62 -1.03688
- 36 ALA 61 ASP 63 -0.89755
- 37 PRO 79 GLY 81 -0.56060
- 38 ILE 85 ALA 101 -0.59899
- 39 PHE 89 HIS 98 -0.46401
- 40 ASP 90 LEU 97 -0.72466
- 41 ILE 91 GLY 95 -0.42936
- 42 ASP 92 ASP 94 -0.96528
- 43 ILE 96 ILE 114 -0.34695
- 44 LEU 97 THR 113 -0.52167
- 45 HIS 98 ILE 112 -0.53395
- 46 VAL 99 LYS 111 -0.46806
- 47 SER 100 GLN 110 -0.52796
- 48 ALA 101 LYS 108 -0.40599
- 49 LYS 102 GLY 107 -1.03578
- 50 ASP 103 ASN 105 -0.54947
- 51 LYS 115 SER 117 -0.93114
- 52 LEU 120 GLU 124 -0.40768
- 53 ASN 121 ASP 123 -1.18075
- 54 ASN 121 GLU 124 -0.55397
- 55 GLU 122 GLU 124 -1.14164
- 56 GLU 122 ILE 125 -0.41475
- 57 ASP 123 ILE 125 -0.93880
- 58 ASP 123 GLN 126 -0.38043
- 59 GLU 124 GLN 126 -1.31841
- 60 GLU 124 LYS 127 -0.47348
- 61 ILE 125 LYS 127 -1.14198
- 62 ILE 125 MET 128 -0.44334
- 63 GLN 126 MET 128 -1.28491
- 64 GLN 126 VAL 129 -0.79683
- 65 LYS 127 VAL 129 -1.84075
- 66 LYS 127 ARG 130 -0.73933
- 67 MET 128 ARG 130 -1.03369
- 68 MET 128 ASP 131 -0.49180
- 69 VAL 129 ASP 131 -0.86500
- 70 ARG 130 ALA 132 -0.50050
- 71 ASP 131 GLU 133 -1.34102
- 72 ASP 131 ALA 134 -0.45355
- 73 ALA 132 ALA 134 -0.98012
- 74 ALA 132 ASN 135 -0.55920
- 75 GLU 133 ASN 135 -1.15587
- 76 ASN 135 GLU 137 -1.20879
- 77 ASN 135 ALA 138 -0.48594
- 78 ALA 136 ALA 138 -1.10562
- 79 ALA 136 ASP 139 -0.59196
- 80 GLU 137 ASP 139 -1.71879
- 81 GLU 137 ARG 140 -0.67770
- 82 ALA 138 ARG 140 -1.37113
- 83 ALA 138 LYS 141 -0.62247
- 84 ASP 139 LYS 141 -1.21757
- 85 ASP 139 PHE 142 -0.39389
- 86 ARG 140 PHE 142 -0.66485
- 87 ARG 140 GLU 143 -0.38565
- 88 LYS 141 GLU 143 -1.30550
- 89 LYS 141 GLU 144 -0.39371
- 90 PHE 142 GLU 144 -0.86725
- 91 PHE 142 LEU 145 -0.40818
- 92 GLU 143 LEU 145 -1.35092
- 93 GLU 143 VAL 146 -0.45604
- 94 GLU 144 VAL 146 -0.93039
- 95 GLU 144 GLN 147 -0.39868
- 96 LEU 145 GLN 147 -1.02493
- 97 LEU 145 THR 148 -0.33885
- 98 VAL 146 THR 148 -0.70508
- 99 VAL 146 ARG 149 -0.40471
-100 GLN 147 ARG 149 -1.04699
-101 GLN 147 ASN 150 -0.46393
-102 THR 148 ASN 150 -1.06769
-103 THR 148 GLN 151 -0.35417
-104 ARG 149 GLN 151 -1.22340
-105 ARG 149 GLY 152 -0.48929
-106 ASN 150 GLY 152 -1.02023
-107 ASN 150 ASP 153 -0.35931
-108 GLN 151 ASP 153 -1.20374
-109 GLN 151 HIS 154 -0.61073
-110 GLY 152 HIS 154 -2.13579
-111 GLY 152 LEU 155 -0.78737
-112 ASP 153 LEU 155 -1.20575
-113 ASP 153 LEU 156 -0.50072
-114 HIS 154 LEU 156 -0.93211
-115 HIS 154 HIS 157 -0.44552
-116 LEU 155 HIS 157 -0.86516
-117 LEU 155 SER 158 -0.50882
-118 LEU 156 SER 158 -1.02104
-119 LEU 156 THR 159 -0.51569
-120 HIS 157 THR 159 -1.01037
-121 SER 158 ARG 160 -0.76190
-122 SER 158 LYS 161 -0.45329
-123 THR 159 LYS 161 -1.17879
-124 THR 159 GLN 162 -0.30420
-125 ARG 160 GLN 162 -0.60682
-126 LYS 161 VAL 163 -0.95989
-127 GLN 162 GLU 164 -0.74265
-128 GLN 162 GLU 165 -0.31015
-129 VAL 163 GLU 165 -1.06558
-130 VAL 163 ALA 166 -0.48147
-131 GLU 164 ALA 166 -1.34702
-132 ALA 166 ASP 168 -1.07366
-133 ALA 166 LYS 169 -0.46127
-134 GLY 167 LYS 169 -0.68802
-135 PRO 171 ASP 173 -1.19757
-136 PRO 171 ASP 174 -0.61732
-137 ALA 172 ASP 174 -1.27935
-138 ALA 172 LYS 175 -0.43130
-139 ASP 173 LYS 175 -0.82252
-140 ASP 174 THR 176 -0.72635
-141 LYS 175 ALA 177 -0.74895
-142 LYS 175 ILE 178 -0.35748
-143 THR 176 ILE 178 -0.85726
-144 THR 176 GLU 179 -0.40945
-145 ALA 177 GLU 179 -1.10292
-146 ALA 177 SER 180 -0.58323
-147 ILE 178 SER 180 -1.32107
-148 ILE 178 ALA 181 -0.63350
-149 GLU 179 ALA 181 -1.07295
-150 GLU 179 LEU 182 -0.41075
-151 SER 180 LEU 182 -0.98042
-152 SER 180 THR 183 -0.38790
-153 ALA 181 THR 183 -1.04192
-154 ALA 181 ALA 184 -0.49378
-155 LEU 182 ALA 184 -1.18142
-156 LEU 182 LEU 185 -0.50648
-157 THR 183 LEU 185 -1.13026
-158 THR 183 GLU 186 -0.41203
-159 ALA 184 GLU 186 -1.04474
-160 ALA 184 THR 187 -0.47637
-161 LEU 185 THR 187 -1.15262
-162 LEU 185 ALA 188 -0.47076
-163 GLU 186 ALA 188 -1.02706
-164 GLU 186 LEU 189 -0.35518
-165 THR 187 LEU 189 -1.14585
-166 ALA 188 LYS 190 -0.82849
-167 ASP 193 ALA 195 -1.07074
-168 ASP 193 ALA 196 -0.39512
-169 LYS 194 ALA 196 -1.07947
-170 LYS 194 ILE 197 -0.56395
-171 ALA 195 ILE 197 -1.29490
-172 ALA 195 GLU 198 -0.68216
-173 ALA 196 GLU 198 -1.35104
-174 ALA 196 ALA 199 -0.33049
-175 ILE 197 ALA 199 -0.65116
-176 ILE 197 LYS 200 -0.36848
-177 GLU 198 LYS 200 -1.17368
-178 GLU 198 MET 201 -0.47342
-179 ALA 199 MET 201 -1.17458
-180 ALA 199 GLN 202 -0.61358
-181 LYS 200 GLN 202 -1.96345
-182 LYS 200 GLU 203 -0.55201
-183 MET 201 GLU 203 -0.90573
-184 MET 201 LEU 204 -0.40220
-185 GLN 202 LEU 204 -1.17094
-186 GLN 202 ALA 205 -0.57617
-187 GLU 203 ALA 205 -1.16916
-188 GLU 203 GLN 206 -0.39712
-189 LEU 204 GLN 206 -0.99848
-190 LEU 204 VAL 207 -0.44799
-191 ALA 205 VAL 207 -0.74640
-192 SER 208 LYS 210 -0.82610
-193 SER 208 LEU 211 -0.33758
-194 GLN 209 LEU 211 -0.77231
-195 GLN 209 MET 212 -0.36884
-196 LYS 210 MET 212 -1.33827
-197 LYS 210 GLU 213 -0.50879
-198 LEU 211 GLU 213 -1.21877
-199 LEU 211 ILE 214 -0.60969
-200 MET 212 ILE 214 -1.13279
-201 MET 212 ALA 215 -0.50751
-202 GLU 213 ALA 215 -0.93060
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 174 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 31 36 91 86
-antiparallel beta 4 47 52 72 67
-antiparallel beta 5 95 100 114 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 32 37 92 87
- beta 48 53 73 68
- beta 96 101 115 110
- helix 122 133
- helix 136 161
- helix 175 191
- helix 194 209
- helix 210 216
- roznica 0.383794903639058 1
- roznica 0.382374538415196 1
- roznica 0.381017861045275 1
- roznica 0.379722914980545 1
- roznica 0.378487679931274 1
- roznica 0.377310104085516 1
- roznica 0.376188137310051 1
- roznica 0.375119763860601 1
- roznica 0.374103032788262 1
- roznica 0.373136085281083 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 LEU 24
- 19 SER 11 ILE 25
- 20 SER 11 ALA 26
- 21 SER 11 LEU 54
- 22 SER 11 GLN 55
- 23 SER 11 GLY 56
- 24 LEU 12 THR 22
- 25 LEU 12 THR 23
- 26 LEU 12 LEU 24
- 27 LEU 12 VAL 53
- 28 LEU 12 LEU 54
- 29 LEU 12 GLN 55
- 30 GLY 13 MET 21
- 31 GLY 13 THR 22
- 32 GLY 13 THR 23
- 33 GLY 13 HIS 52
- 34 GLY 13 VAL 53
- 35 GLY 13 LEU 54
- 36 ILE 14 VAL 20
- 37 ILE 14 MET 21
- 38 ILE 14 ILE 51
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 GLY 19 ALA 61
- 54 VAL 20 LYS 59
- 55 VAL 20 ARG 60
- 56 THR 23 ILE 25
- 57 ALA 26 ASN 28
- 58 LYS 27 THR 29
- 59 THR 30 PRO 32
- 60 ILE 31 ILE 91
- 61 ILE 31 ASP 92
- 62 PRO 32 ASP 90
- 63 PRO 32 ILE 91
- 64 PRO 32 ASP 92
- 65 THR 33 PHE 89
- 66 THR 33 ASP 90
- 67 LYS 34 THR 88
- 68 LYS 34 PHE 89
- 69 HIS 35 VAL 87
- 70 HIS 35 THR 88
- 71 SER 36 GLU 86
- 72 SER 36 VAL 87
- 73 GLN 37 GLU 86
- 74 VAL 38 ASN 218
- 75 VAL 38 ARG 219
- 76 PHE 39 PRO 83
- 77 PHE 39 GLN 84
- 78 PHE 39 ASN 218
- 79 PHE 39 ARG 219
- 80 PHE 39 LEU 220
- 81 SER 40 ARG 80
- 82 SER 40 GLY 81
- 83 SER 40 MET 82
- 84 SER 40 PRO 83
- 85 SER 40 ARG 219
- 86 SER 40 LEU 220
- 87 THR 41 GLU 43
- 88 THR 41 ARG 80
- 89 THR 41 LEU 220
- 90 THR 41 LEU 221
- 91 ALA 42 ARG 80
- 92 GLU 43 ASN 45
- 93 GLU 43 PRO 79
- 94 GLU 43 ARG 80
- 95 ASP 44 GLN 46
- 96 ASP 44 PRO 77
- 97 ASP 44 ALA 78
- 98 ASP 44 PRO 79
- 99 ASN 45 SER 47
-100 ASN 45 PRO 77
-101 GLN 46 ALA 48
-102 SER 47 ASP 73
-103 SER 47 GLY 74
-104 ALA 48 ASN 71
-105 ALA 48 LEU 72
-106 ALA 48 ASP 73
-107 ALA 48 THR 223
-108 VAL 49 PHE 70
-109 VAL 49 ASN 71
-110 VAL 49 LEU 72
-111 VAL 49 LEU 222
-112 VAL 49 THR 223
-113 SER 50 GLN 69
-114 SER 50 PHE 70
-115 SER 50 ASN 71
-116 ILE 51 GLY 68
-117 ILE 51 GLN 69
-118 HIS 52 SER 66
-119 HIS 52 LEU 67
-120 HIS 52 GLY 68
-121 HIS 52 GLN 69
-122 VAL 53 LYS 65
-123 VAL 53 SER 66
-124 VAL 53 LEU 67
-125 LEU 54 ASN 64
-126 LEU 54 LYS 65
-127 LEU 54 SER 66
-128 GLN 55 ASN 64
-129 GLU 57 LYS 59
-130 ARG 58 ARG 60
-131 LYS 59 ALA 61
-132 ARG 60 ALA 62
-133 ARG 60 ASP 63
-134 ALA 61 ASP 63
-135 ALA 62 ASN 64
-136 LYS 65 LEU 67
-137 SER 66 GLY 68
-138 LEU 72 GLY 74
-139 ILE 75 PRO 77
-140 ALA 78 ARG 80
-141 PRO 79 GLY 81
-142 ARG 80 MET 82
-143 GLY 81 PRO 83
-144 ILE 85 ALA 101
-145 ILE 85 LYS 102
-146 GLU 86 SER 100
-147 GLU 86 ALA 101
-148 VAL 87 VAL 99
-149 VAL 87 SER 100
-150 THR 88 HIS 98
-151 THR 88 VAL 99
-152 PHE 89 LEU 97
-153 PHE 89 HIS 98
-154 ASP 90 ILE 96
-155 ASP 90 LEU 97
-156 ILE 91 ALA 93
-157 ILE 91 ASP 94
-158 ILE 91 GLY 95
-159 ILE 91 ILE 96
-160 ILE 91 LEU 97
-161 ASP 92 ASP 94
-162 ASP 92 GLY 95
-163 ALA 93 GLY 95
-164 ASP 94 ILE 96
-165 GLY 95 LYS 115
-166 ILE 96 THR 113
-167 ILE 96 ILE 114
-168 ILE 96 LYS 115
-169 LEU 97 ILE 112
-170 LEU 97 THR 113
-171 HIS 98 LYS 111
-172 HIS 98 ILE 112
-173 HIS 98 THR 113
-174 VAL 99 GLN 110
-175 VAL 99 LYS 111
-176 SER 100 GLU 109
-177 SER 100 GLN 110
-178 ALA 101 LYS 108
-179 ALA 101 GLU 109
-180 LYS 102 LYS 104
-181 LYS 102 ASN 105
-182 LYS 102 SER 106
-183 LYS 102 GLY 107
-184 LYS 102 LYS 108
-185 ASP 103 ASN 105
-186 ASP 103 SER 106
-187 ASP 103 GLY 107
-188 LYS 104 SER 106
-189 ASN 105 GLY 107
-190 SER 106 LYS 108
-191 ILE 114 ALA 116
-192 ILE 114 SER 117
-193 LYS 115 SER 117
-194 ALA 116 SER 118
-195 LEU 120 GLU 122
-196 LEU 120 ASP 123
-197 LEU 120 GLU 124
-198 ASN 121 ASP 123
-199 ASN 121 GLU 124
-200 GLU 122 GLU 124
-201 GLU 122 ILE 125
-202 ASP 123 ILE 125
-203 ASP 123 GLN 126
-204 GLU 124 GLN 126
-205 GLU 124 LYS 127
-206 ILE 125 LYS 127
-207 ILE 125 MET 128
-208 GLN 126 MET 128
-209 GLN 126 VAL 129
-210 GLN 126 ARG 130
-211 LYS 127 VAL 129
-212 LYS 127 ARG 130
-213 LYS 127 ASP 131
-214 MET 128 ARG 130
-215 MET 128 ASP 131
-216 VAL 129 ASP 131
-217 VAL 129 ALA 132
-218 ARG 130 ALA 132
-219 ARG 130 GLU 133
-220 ASP 131 GLU 133
-221 ASP 131 ALA 134
-222 ASP 131 ASN 135
-223 ALA 132 ALA 134
-224 ALA 132 ASN 135
-225 GLU 133 ASN 135
-226 ALA 134 ALA 136
-227 ASN 135 GLU 137
-228 ASN 135 ALA 138
-229 ALA 136 ALA 138
-230 ALA 136 ASP 139
-231 ALA 136 ARG 140
-232 GLU 137 ASP 139
-233 GLU 137 ARG 140
-234 ALA 138 ARG 140
-235 ALA 138 LYS 141
-236 ALA 138 PHE 142
-237 ASP 139 LYS 141
-238 ASP 139 PHE 142
-239 ASP 139 GLU 143
-240 ARG 140 PHE 142
-241 ARG 140 GLU 143
-242 LYS 141 GLU 143
-243 LYS 141 GLU 144
-244 PHE 142 GLU 144
-245 PHE 142 LEU 145
-246 GLU 143 LEU 145
-247 GLU 143 VAL 146
-248 GLU 144 VAL 146
-249 GLU 144 GLN 147
-250 LEU 145 GLN 147
-251 LEU 145 THR 148
-252 LEU 145 ARG 149
-253 VAL 146 THR 148
-254 VAL 146 ARG 149
-255 VAL 146 ASN 150
-256 GLN 147 ARG 149
-257 GLN 147 ASN 150
-258 THR 148 ASN 150
-259 THR 148 GLN 151
-260 ARG 149 GLN 151
-261 ARG 149 GLY 152
-262 ASN 150 GLY 152
-263 ASN 150 ASP 153
-264 GLN 151 ASP 153
-265 GLN 151 HIS 154
-266 GLN 151 LEU 155
-267 GLY 152 HIS 154
-268 GLY 152 LEU 155
-269 GLY 152 LEU 156
-270 ASP 153 LEU 155
-271 ASP 153 LEU 156
-272 ASP 153 HIS 157
-273 HIS 154 LEU 156
-274 HIS 154 HIS 157
-275 HIS 154 SER 158
-276 LEU 155 HIS 157
-277 LEU 155 SER 158
-278 LEU 155 THR 159
-279 LEU 156 SER 158
-280 LEU 156 THR 159
-281 HIS 157 THR 159
-282 HIS 157 ARG 160
-283 SER 158 ARG 160
-284 SER 158 LYS 161
-285 THR 159 LYS 161
-286 THR 159 GLN 162
-287 ARG 160 GLN 162
-288 ARG 160 VAL 163
-289 LYS 161 VAL 163
-290 LYS 161 GLU 164
-291 GLN 162 GLU 164
-292 GLN 162 GLU 165
-293 VAL 163 GLU 165
-294 VAL 163 ALA 166
-295 GLU 164 ALA 166
-296 GLU 165 GLY 167
-297 ALA 166 ASP 168
-298 ALA 166 LYS 169
-299 GLY 167 LYS 169
-300 ASP 168 LEU 170
-301 LEU 170 ALA 172
-302 LEU 170 ASP 173
-303 LEU 170 ASP 174
-304 PRO 171 ASP 173
-305 PRO 171 ASP 174
-306 PRO 171 LYS 175
-307 ALA 172 ASP 174
-308 ALA 172 LYS 175
-309 ASP 173 LYS 175
-310 ASP 173 THR 176
-311 ASP 174 THR 176
-312 ASP 174 ALA 177
-313 LYS 175 ALA 177
-314 LYS 175 ILE 178
-315 THR 176 ILE 178
-316 THR 176 GLU 179
-317 ALA 177 GLU 179
-318 ALA 177 SER 180
-319 ALA 177 ALA 181
-320 ILE 178 SER 180
-321 ILE 178 ALA 181
-322 ILE 178 LEU 182
-323 GLU 179 ALA 181
-324 GLU 179 LEU 182
-325 SER 180 LEU 182
-326 SER 180 THR 183
-327 ALA 181 THR 183
-328 ALA 181 ALA 184
-329 ALA 181 LEU 185
-330 LEU 182 ALA 184
-331 LEU 182 LEU 185
-332 THR 183 LEU 185
-333 THR 183 GLU 186
-334 ALA 184 GLU 186
-335 ALA 184 THR 187
-336 ALA 184 ALA 188
-337 LEU 185 THR 187
-338 LEU 185 ALA 188
-339 GLU 186 ALA 188
-340 GLU 186 LEU 189
-341 THR 187 LEU 189
-342 THR 187 LYS 190
-343 ALA 188 LYS 190
-344 LEU 189 GLY 191
-345 GLY 191 ASP 193
-346 GLU 192 LYS 194
-347 ASP 193 ALA 195
-348 ASP 193 ALA 196
-349 LYS 194 ALA 196
-350 LYS 194 ILE 197
-351 LYS 194 GLU 198
-352 ALA 195 ILE 197
-353 ALA 195 GLU 198
-354 ALA 196 GLU 198
-355 ALA 196 ALA 199
-356 ILE 197 ALA 199
-357 ILE 197 LYS 200
-358 ILE 197 MET 201
-359 GLU 198 LYS 200
-360 GLU 198 MET 201
-361 ALA 199 MET 201
-362 ALA 199 GLN 202
-363 LYS 200 GLN 202
-364 LYS 200 GLU 203
-365 MET 201 GLU 203
-366 MET 201 LEU 204
-367 GLN 202 LEU 204
-368 GLN 202 ALA 205
-369 GLU 203 ALA 205
-370 GLU 203 GLN 206
-371 LEU 204 GLN 206
-372 LEU 204 VAL 207
-373 ALA 205 VAL 207
-374 ALA 205 SER 208
-375 GLN 206 SER 208
-376 VAL 207 GLN 209
-377 SER 208 LYS 210
-378 SER 208 LEU 211
-379 GLN 209 LEU 211
-380 GLN 209 MET 212
-381 LYS 210 MET 212
-382 LYS 210 GLU 213
-383 LYS 210 ILE 214
-384 LEU 211 GLU 213
-385 LEU 211 ILE 214
-386 LEU 211 ALA 215
-387 MET 212 ILE 214
-388 MET 212 ALA 215
-389 GLU 213 ALA 215
- Hairpins:
-
-LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-
-GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104
-LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -208.100080086701
- VDW energy between peptide-group centers: -398.381258075042
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.59400
- 2 VAL 7 ASN 28 -0.66541
- 3 VAL 7 THR 29 -0.65005
- 4 THR 8 LYS 27 -0.35676
- 5 PRO 9 LYS 27 -0.44069
- 6 LEU 10 ALA 26 -0.47058
- 7 LEU 10 GLN 55 -0.54716
- 8 LEU 10 GLY 56 -0.34359
- 9 SER 11 ILE 25 -0.72403
- 10 SER 11 GLN 55 -1.06649
- 11 LEU 12 THR 23 -0.48381
- 12 LEU 12 LEU 24 -0.46666
- 13 LEU 12 LEU 54 -0.52242
- 14 GLY 13 VAL 53 -0.51740
- 15 GLU 15 GLY 19 -0.79710
- 16 GLU 15 VAL 20 -0.93103
- 17 THR 16 GLY 18 -1.46862
- 18 THR 16 LEU 221 -0.31355
- 19 GLY 19 ARG 60 -0.62075
- 20 VAL 20 LYS 59 -0.44941
- 21 VAL 20 ARG 60 -0.67535
- 22 ALA 26 ASN 28 -0.50222
- 23 PRO 32 ILE 91 -0.48181
- 24 THR 33 ASP 90 -0.49968
- 25 LYS 34 THR 88 -0.31289
- 26 LYS 34 PHE 89 -0.43855
- 27 HIS 35 THR 88 -0.52310
- 28 SER 36 VAL 87 -0.54713
- 29 PHE 39 ARG 219 -0.90594
- 30 THR 41 ARG 80 -0.32742
- 31 GLU 43 ASN 45 -0.72820
- 32 GLU 43 PRO 79 -0.44779
- 33 ASP 44 ALA 78 -0.32101
- 34 SER 47 ASP 73 -0.33925
- 35 SER 47 GLY 74 -0.36978
- 36 ALA 48 LEU 72 -0.42720
- 37 VAL 49 ASN 71 -0.35183
- 38 VAL 49 THR 223 -0.68080
- 39 SER 50 PHE 70 -0.74989
- 40 ILE 51 GLN 69 -0.73755
- 41 HIS 52 GLY 68 -0.72295
- 42 VAL 53 SER 66 -1.14686
- 43 VAL 53 LEU 67 -0.30386
- 44 LEU 54 ASN 64 -0.41497
- 45 LEU 54 LYS 65 -0.59711
- 46 ARG 60 ALA 62 -1.01727
- 47 ALA 61 ASP 63 -0.88808
- 48 PRO 79 GLY 81 -0.54968
- 49 ILE 85 ALA 101 -0.65123
- 50 PHE 89 HIS 98 -0.44789
- 51 ASP 90 LEU 97 -0.73592
- 52 ILE 91 GLY 95 -0.43454
- 53 ILE 91 ILE 96 -0.42203
- 54 ASP 92 ASP 94 -0.93733
- 55 ILE 96 ILE 114 -0.34778
- 56 LEU 97 THR 113 -0.52621
- 57 HIS 98 ILE 112 -0.52936
- 58 VAL 99 LYS 111 -0.45424
- 59 SER 100 GLU 109 -0.48102
- 60 SER 100 GLN 110 -0.49633
- 61 ALA 101 LYS 108 -0.44456
- 62 LYS 102 GLY 107 -1.00020
- 63 LYS 102 LYS 108 -0.31471
- 64 ASP 103 ASN 105 -0.58159
- 65 LYS 115 SER 117 -0.93307
- 66 LEU 120 GLU 124 -0.39352
- 67 ASN 121 ASP 123 -1.11596
- 68 ASN 121 GLU 124 -0.49439
- 69 GLU 122 GLU 124 -1.01971
- 70 GLU 122 ILE 125 -0.42021
- 71 ASP 123 ILE 125 -1.07381
- 72 ASP 123 GLN 126 -0.42336
- 73 GLU 124 GLN 126 -1.41128
- 74 GLU 124 LYS 127 -0.49430
- 75 ILE 125 LYS 127 -1.06313
- 76 ILE 125 MET 128 -0.40882
- 77 GLN 126 MET 128 -1.12881
- 78 GLN 126 VAL 129 -0.68980
- 79 LYS 127 VAL 129 -1.66575
- 80 LYS 127 ARG 130 -0.70782
- 81 MET 128 ARG 130 -1.04741
- 82 MET 128 ASP 131 -0.49311
- 83 VAL 129 ASP 131 -0.84329
- 84 ARG 130 ALA 132 -0.57058
- 85 ARG 130 GLU 133 -0.31906
- 86 ASP 131 GLU 133 -1.35381
- 87 ASP 131 ALA 134 -0.45739
- 88 ALA 132 ALA 134 -0.95115
- 89 ALA 132 ASN 135 -0.50899
- 90 GLU 133 ASN 135 -1.02053
- 91 ASN 135 GLU 137 -1.26164
- 92 ASN 135 ALA 138 -0.49532
- 93 ALA 136 ALA 138 -1.07031
- 94 ALA 136 ASP 139 -0.55322
- 95 GLU 137 ASP 139 -1.52923
- 96 GLU 137 ARG 140 -0.61811
- 97 ALA 138 ARG 140 -1.38773
- 98 ALA 138 LYS 141 -0.60853
- 99 ASP 139 LYS 141 -1.21453
-100 ASP 139 PHE 142 -0.44559
-101 ARG 140 PHE 142 -0.74587
-102 ARG 140 GLU 143 -0.41353
-103 LYS 141 GLU 143 -1.30446
-104 LYS 141 GLU 144 -0.38745
-105 PHE 142 GLU 144 -0.82577
-106 PHE 142 LEU 145 -0.38005
-107 GLU 143 LEU 145 -1.19755
-108 GLU 143 VAL 146 -0.42343
-109 GLU 144 VAL 146 -0.95903
-110 GLU 144 GLN 147 -0.39804
-111 LEU 145 GLN 147 -1.00527
-112 LEU 145 THR 148 -0.38094
-113 VAL 146 THR 148 -0.76039
-114 VAL 146 ARG 149 -0.43540
-115 GLN 147 ARG 149 -1.05478
-116 GLN 147 ASN 150 -0.45671
-117 THR 148 ASN 150 -0.96866
-118 THR 148 GLN 151 -0.32616
-119 ARG 149 GLN 151 -1.05003
-120 ARG 149 GLY 152 -0.43934
-121 ASN 150 GLY 152 -1.00146
-122 ASN 150 ASP 153 -0.36806
-123 GLN 151 ASP 153 -1.26554
-124 GLN 151 HIS 154 -0.63494
-125 GLY 152 HIS 154 -2.13056
-126 GLY 152 LEU 155 -0.79705
-127 ASP 153 LEU 155 -1.20066
-128 ASP 153 LEU 156 -0.50019
-129 HIS 154 LEU 156 -0.94963
-130 HIS 154 HIS 157 -0.45499
-131 LEU 155 HIS 157 -0.87647
-132 LEU 155 SER 158 -0.50434
-133 LEU 156 SER 158 -0.99028
-134 LEU 156 THR 159 -0.50671
-135 HIS 157 THR 159 -1.01777
-136 HIS 157 ARG 160 -0.32282
-137 SER 158 ARG 160 -0.79261
-138 SER 158 LYS 161 -0.45929
-139 THR 159 LYS 161 -1.15626
-140 ARG 160 GLN 162 -0.56102
-141 LYS 161 VAL 163 -1.00034
-142 LYS 161 GLU 164 -0.31766
-143 GLN 162 GLU 164 -0.84909
-144 GLN 162 GLU 165 -0.34366
-145 VAL 163 GLU 165 -1.09830
-146 VAL 163 ALA 166 -0.46256
-147 GLU 164 ALA 166 -1.14790
-148 ALA 166 ASP 168 -1.07267
-149 ALA 166 LYS 169 -0.45996
-150 GLY 167 LYS 169 -0.68806
-151 PRO 171 ASP 173 -1.19345
-152 PRO 171 ASP 174 -0.61393
-153 ALA 172 ASP 174 -1.29033
-154 ALA 172 LYS 175 -0.44402
-155 ASP 173 LYS 175 -0.85219
-156 ASP 174 THR 176 -0.71249
-157 LYS 175 ALA 177 -0.76046
-158 LYS 175 ILE 178 -0.35955
-159 THR 176 ILE 178 -0.88805
-160 THR 176 GLU 179 -0.40243
-161 ALA 177 GLU 179 -1.06935
-162 ALA 177 SER 180 -0.57863
-163 ILE 178 SER 180 -1.34512
-164 ILE 178 ALA 181 -0.63315
-165 GLU 179 ALA 181 -1.09229
-166 GLU 179 LEU 182 -0.41795
-167 SER 180 LEU 182 -0.97292
-168 SER 180 THR 183 -0.38925
-169 ALA 181 THR 183 -1.03252
-170 ALA 181 ALA 184 -0.49320
-171 LEU 182 ALA 184 -1.18580
-172 LEU 182 LEU 185 -0.50786
-173 THR 183 LEU 185 -1.12624
-174 THR 183 GLU 186 -0.40833
-175 ALA 184 GLU 186 -1.03502
-176 ALA 184 THR 187 -0.47541
-177 LEU 185 THR 187 -1.16022
-178 LEU 185 ALA 188 -0.47994
-179 GLU 186 ALA 188 -1.05612
-180 GLU 186 LEU 189 -0.35713
-181 THR 187 LEU 189 -1.12855
-182 ALA 188 LYS 190 -0.81158
-183 ASP 193 ALA 195 -1.07600
-184 ASP 193 ALA 196 -0.40080
-185 LYS 194 ALA 196 -1.11272
-186 LYS 194 ILE 197 -0.56363
-187 ALA 195 ILE 197 -1.28390
-188 ALA 195 GLU 198 -0.67077
-189 ALA 196 GLU 198 -1.31444
-190 ALA 196 ALA 199 -0.33844
-191 ILE 197 ALA 199 -0.68475
-192 ILE 197 LYS 200 -0.38147
-193 GLU 198 LYS 200 -1.18186
-194 GLU 198 MET 201 -0.47866
-195 ALA 199 MET 201 -1.17069
-196 ALA 199 GLN 202 -0.58995
-197 LYS 200 GLN 202 -1.93895
-198 LYS 200 GLU 203 -0.54138
-199 MET 201 GLU 203 -0.91569
-200 MET 201 LEU 204 -0.40940
-201 GLN 202 LEU 204 -1.22410
-202 GLN 202 ALA 205 -0.58236
-203 GLU 203 ALA 205 -1.15323
-204 GLU 203 GLN 206 -0.39089
-205 LEU 204 GLN 206 -0.97392
-206 LEU 204 VAL 207 -0.43722
-207 ALA 205 VAL 207 -0.74925
-208 SER 208 LYS 210 -0.83730
-209 SER 208 LEU 211 -0.34823
-210 GLN 209 LEU 211 -0.79211
-211 GLN 209 MET 212 -0.36990
-212 LYS 210 MET 212 -1.29140
-213 LYS 210 GLU 213 -0.49791
-214 LEU 211 GLU 213 -1.20325
-215 LEU 211 ILE 214 -0.59766
-216 MET 212 ILE 214 -1.11078
-217 MET 212 ALA 215 -0.51203
-218 GLU 213 ALA 215 -0.95426
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.59400
- 2 VAL 7 ASN 28 -0.66541
- 3 PRO 9 LYS 27 -0.44069
- 4 LEU 10 ALA 26 -0.47058
- 5 LEU 10 GLY 56 -0.34359
- 6 SER 11 ILE 25 -0.72403
- 7 SER 11 GLN 55 -1.06649
- 8 LEU 12 THR 23 -0.48381
- 9 LEU 12 LEU 54 -0.52242
- 10 GLY 13 VAL 53 -0.51740
- 11 GLU 15 VAL 20 -0.93103
- 12 THR 16 GLY 18 -1.46862
- 13 THR 16 LEU 221 -0.31355
- 14 VAL 20 ARG 60 -0.67535
- 15 ALA 26 ASN 28 -0.50222
- 16 PRO 32 ILE 91 -0.48181
- 17 THR 33 ASP 90 -0.49968
- 18 LYS 34 PHE 89 -0.43855
- 19 HIS 35 THR 88 -0.52310
- 20 SER 36 VAL 87 -0.54713
- 21 PHE 39 ARG 219 -0.90594
- 22 THR 41 ARG 80 -0.32742
- 23 GLU 43 ASN 45 -0.72820
- 24 GLU 43 PRO 79 -0.44779
- 25 ASP 44 ALA 78 -0.32101
- 26 SER 47 GLY 74 -0.36978
- 27 ALA 48 LEU 72 -0.42720
- 28 VAL 49 ASN 71 -0.35183
- 29 VAL 49 THR 223 -0.68080
- 30 SER 50 PHE 70 -0.74989
- 31 ILE 51 GLN 69 -0.73755
- 32 HIS 52 GLY 68 -0.72295
- 33 VAL 53 SER 66 -1.14686
- 34 LEU 54 LYS 65 -0.59711
- 35 ARG 60 ALA 62 -1.01727
- 36 ALA 61 ASP 63 -0.88808
- 37 PRO 79 GLY 81 -0.54968
- 38 ILE 85 ALA 101 -0.65123
- 39 PHE 89 HIS 98 -0.44789
- 40 ASP 90 LEU 97 -0.73592
- 41 ILE 91 GLY 95 -0.43454
- 42 ASP 92 ASP 94 -0.93733
- 43 ILE 96 ILE 114 -0.34778
- 44 LEU 97 THR 113 -0.52621
- 45 HIS 98 ILE 112 -0.52936
- 46 VAL 99 LYS 111 -0.45424
- 47 SER 100 GLN 110 -0.49633
- 48 ALA 101 LYS 108 -0.44456
- 49 LYS 102 GLY 107 -1.00020
- 50 ASP 103 ASN 105 -0.58159
- 51 LYS 115 SER 117 -0.93307
- 52 LEU 120 GLU 124 -0.39352
- 53 ASN 121 ASP 123 -1.11596
- 54 ASN 121 GLU 124 -0.49439
- 55 GLU 122 GLU 124 -1.01971
- 56 GLU 122 ILE 125 -0.42021
- 57 ASP 123 ILE 125 -1.07381
- 58 ASP 123 GLN 126 -0.42336
- 59 GLU 124 GLN 126 -1.41128
- 60 GLU 124 LYS 127 -0.49430
- 61 ILE 125 LYS 127 -1.06313
- 62 ILE 125 MET 128 -0.40882
- 63 GLN 126 MET 128 -1.12881
- 64 GLN 126 VAL 129 -0.68980
- 65 LYS 127 VAL 129 -1.66575
- 66 LYS 127 ARG 130 -0.70782
- 67 MET 128 ARG 130 -1.04741
- 68 MET 128 ASP 131 -0.49311
- 69 VAL 129 ASP 131 -0.84329
- 70 ARG 130 ALA 132 -0.57058
- 71 ARG 130 GLU 133 -0.31906
- 72 ASP 131 GLU 133 -1.35381
- 73 ASP 131 ALA 134 -0.45739
- 74 ALA 132 ALA 134 -0.95115
- 75 ALA 132 ASN 135 -0.50899
- 76 GLU 133 ASN 135 -1.02053
- 77 ASN 135 GLU 137 -1.26164
- 78 ASN 135 ALA 138 -0.49532
- 79 ALA 136 ALA 138 -1.07031
- 80 ALA 136 ASP 139 -0.55322
- 81 GLU 137 ASP 139 -1.52923
- 82 GLU 137 ARG 140 -0.61811
- 83 ALA 138 ARG 140 -1.38773
- 84 ALA 138 LYS 141 -0.60853
- 85 ASP 139 LYS 141 -1.21453
- 86 ASP 139 PHE 142 -0.44559
- 87 ARG 140 PHE 142 -0.74587
- 88 ARG 140 GLU 143 -0.41353
- 89 LYS 141 GLU 143 -1.30446
- 90 LYS 141 GLU 144 -0.38745
- 91 PHE 142 GLU 144 -0.82577
- 92 PHE 142 LEU 145 -0.38005
- 93 GLU 143 LEU 145 -1.19755
- 94 GLU 143 VAL 146 -0.42343
- 95 GLU 144 VAL 146 -0.95903
- 96 GLU 144 GLN 147 -0.39804
- 97 LEU 145 GLN 147 -1.00527
- 98 LEU 145 THR 148 -0.38094
- 99 VAL 146 THR 148 -0.76039
-100 VAL 146 ARG 149 -0.43540
-101 GLN 147 ARG 149 -1.05478
-102 GLN 147 ASN 150 -0.45671
-103 THR 148 ASN 150 -0.96866
-104 THR 148 GLN 151 -0.32616
-105 ARG 149 GLN 151 -1.05003
-106 ARG 149 GLY 152 -0.43934
-107 ASN 150 GLY 152 -1.00146
-108 ASN 150 ASP 153 -0.36806
-109 GLN 151 ASP 153 -1.26554
-110 GLN 151 HIS 154 -0.63494
-111 GLY 152 HIS 154 -2.13056
-112 GLY 152 LEU 155 -0.79705
-113 ASP 153 LEU 155 -1.20066
-114 ASP 153 LEU 156 -0.50019
-115 HIS 154 LEU 156 -0.94963
-116 HIS 154 HIS 157 -0.45499
-117 LEU 155 HIS 157 -0.87647
-118 LEU 155 SER 158 -0.50434
-119 LEU 156 SER 158 -0.99028
-120 LEU 156 THR 159 -0.50671
-121 HIS 157 THR 159 -1.01777
-122 HIS 157 ARG 160 -0.32282
-123 SER 158 ARG 160 -0.79261
-124 SER 158 LYS 161 -0.45929
-125 THR 159 LYS 161 -1.15626
-126 ARG 160 GLN 162 -0.56102
-127 LYS 161 VAL 163 -1.00034
-128 LYS 161 GLU 164 -0.31766
-129 GLN 162 GLU 164 -0.84909
-130 GLN 162 GLU 165 -0.34366
-131 VAL 163 GLU 165 -1.09830
-132 VAL 163 ALA 166 -0.46256
-133 GLU 164 ALA 166 -1.14790
-134 ALA 166 ASP 168 -1.07267
-135 ALA 166 LYS 169 -0.45996
-136 GLY 167 LYS 169 -0.68806
-137 PRO 171 ASP 173 -1.19345
-138 PRO 171 ASP 174 -0.61393
-139 ALA 172 ASP 174 -1.29033
-140 ALA 172 LYS 175 -0.44402
-141 ASP 173 LYS 175 -0.85219
-142 ASP 174 THR 176 -0.71249
-143 LYS 175 ALA 177 -0.76046
-144 LYS 175 ILE 178 -0.35955
-145 THR 176 ILE 178 -0.88805
-146 THR 176 GLU 179 -0.40243
-147 ALA 177 GLU 179 -1.06935
-148 ALA 177 SER 180 -0.57863
-149 ILE 178 SER 180 -1.34512
-150 ILE 178 ALA 181 -0.63315
-151 GLU 179 ALA 181 -1.09229
-152 GLU 179 LEU 182 -0.41795
-153 SER 180 LEU 182 -0.97292
-154 SER 180 THR 183 -0.38925
-155 ALA 181 THR 183 -1.03252
-156 ALA 181 ALA 184 -0.49320
-157 LEU 182 ALA 184 -1.18580
-158 LEU 182 LEU 185 -0.50786
-159 THR 183 LEU 185 -1.12624
-160 THR 183 GLU 186 -0.40833
-161 ALA 184 GLU 186 -1.03502
-162 ALA 184 THR 187 -0.47541
-163 LEU 185 THR 187 -1.16022
-164 LEU 185 ALA 188 -0.47994
-165 GLU 186 ALA 188 -1.05612
-166 GLU 186 LEU 189 -0.35713
-167 THR 187 LEU 189 -1.12855
-168 ALA 188 LYS 190 -0.81158
-169 ASP 193 ALA 195 -1.07600
-170 ASP 193 ALA 196 -0.40080
-171 LYS 194 ALA 196 -1.11272
-172 LYS 194 ILE 197 -0.56363
-173 ALA 195 ILE 197 -1.28390
-174 ALA 195 GLU 198 -0.67077
-175 ALA 196 GLU 198 -1.31444
-176 ALA 196 ALA 199 -0.33844
-177 ILE 197 ALA 199 -0.68475
-178 ILE 197 LYS 200 -0.38147
-179 GLU 198 LYS 200 -1.18186
-180 GLU 198 MET 201 -0.47866
-181 ALA 199 MET 201 -1.17069
-182 ALA 199 GLN 202 -0.58995
-183 LYS 200 GLN 202 -1.93895
-184 LYS 200 GLU 203 -0.54138
-185 MET 201 GLU 203 -0.91569
-186 MET 201 LEU 204 -0.40940
-187 GLN 202 LEU 204 -1.22410
-188 GLN 202 ALA 205 -0.58236
-189 GLU 203 ALA 205 -1.15323
-190 GLU 203 GLN 206 -0.39089
-191 LEU 204 GLN 206 -0.97392
-192 LEU 204 VAL 207 -0.43722
-193 ALA 205 VAL 207 -0.74925
-194 SER 208 LYS 210 -0.83730
-195 SER 208 LEU 211 -0.34823
-196 GLN 209 LEU 211 -0.79211
-197 GLN 209 MET 212 -0.36990
-198 LYS 210 MET 212 -1.29140
-199 LYS 210 GLU 213 -0.49791
-200 LEU 211 GLU 213 -1.20325
-201 LEU 211 ILE 214 -0.59766
-202 MET 212 ILE 214 -1.11078
-203 MET 212 ALA 215 -0.51203
-204 GLU 213 ALA 215 -0.95426
-Helix 1 121 132
-Helix 2 135 162
-Helix 3 174 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 31 36 91 86
-antiparallel beta 4 47 52 72 67
-antiparallel beta 5 95 100 114 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 32 37 92 87
- beta 48 53 73 68
- beta 96 101 115 110
- helix 122 133
- helix 136 163
- helix 175 191
- helix 194 209
- helix 210 216
- roznica 0.372214899328013 1
- roznica 0.371340164078021 1
- roznica 0.370510435030299 1
- roznica 0.369724440336949 1
- roznica 0.368981092825438 1
- roznica 0.368279498421231 1
- roznica 0.367618960949478 1
- roznica 0.366998983191784 1
- roznica 0.366419264134123 1
- roznica 0.365879692239155 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 LEU 24
- 19 SER 11 ILE 25
- 20 SER 11 ALA 26
- 21 SER 11 LEU 54
- 22 SER 11 GLN 55
- 23 SER 11 GLY 56
- 24 LEU 12 THR 22
- 25 LEU 12 THR 23
- 26 LEU 12 LEU 24
- 27 LEU 12 VAL 53
- 28 LEU 12 LEU 54
- 29 LEU 12 GLN 55
- 30 GLY 13 MET 21
- 31 GLY 13 THR 22
- 32 GLY 13 THR 23
- 33 GLY 13 HIS 52
- 34 GLY 13 VAL 53
- 35 ILE 14 VAL 20
- 36 ILE 14 MET 21
- 37 ILE 14 ILE 51
- 38 ILE 14 HIS 52
- 39 GLU 15 MET 17
- 40 GLU 15 GLY 18
- 41 GLU 15 GLY 19
- 42 GLU 15 VAL 20
- 43 GLU 15 MET 21
- 44 GLU 15 LEU 221
- 45 THR 16 GLY 18
- 46 THR 16 GLY 19
- 47 THR 16 LEU 220
- 48 THR 16 LEU 221
- 49 MET 17 GLY 19
- 50 GLY 19 LYS 59
- 51 GLY 19 ARG 60
- 52 GLY 19 ALA 61
- 53 VAL 20 LYS 59
- 54 VAL 20 ARG 60
- 55 THR 23 ILE 25
- 56 ALA 26 ASN 28
- 57 LYS 27 THR 29
- 58 THR 30 PRO 32
- 59 ILE 31 ILE 91
- 60 ILE 31 ASP 92
- 61 PRO 32 ASP 90
- 62 PRO 32 ILE 91
- 63 PRO 32 ASP 92
- 64 THR 33 PHE 89
- 65 THR 33 ASP 90
- 66 LYS 34 THR 88
- 67 LYS 34 PHE 89
- 68 HIS 35 VAL 87
- 69 HIS 35 THR 88
- 70 SER 36 GLU 86
- 71 SER 36 VAL 87
- 72 GLN 37 GLU 86
- 73 VAL 38 ASN 218
- 74 PHE 39 PRO 83
- 75 PHE 39 GLN 84
- 76 PHE 39 ASN 218
- 77 PHE 39 ARG 219
- 78 PHE 39 LEU 220
- 79 SER 40 ARG 80
- 80 SER 40 GLY 81
- 81 SER 40 MET 82
- 82 SER 40 PRO 83
- 83 SER 40 ARG 219
- 84 SER 40 LEU 220
- 85 THR 41 GLU 43
- 86 THR 41 ARG 80
- 87 THR 41 LEU 220
- 88 THR 41 LEU 221
- 89 ALA 42 ARG 80
- 90 GLU 43 ASN 45
- 91 GLU 43 PRO 79
- 92 GLU 43 ARG 80
- 93 ASP 44 GLN 46
- 94 ASP 44 PRO 77
- 95 ASP 44 ALA 78
- 96 ASP 44 PRO 79
- 97 ASN 45 SER 47
- 98 ASN 45 PRO 77
- 99 GLN 46 ALA 48
-100 SER 47 ASP 73
-101 SER 47 GLY 74
-102 ALA 48 ASN 71
-103 ALA 48 LEU 72
-104 ALA 48 ASP 73
-105 ALA 48 THR 223
-106 VAL 49 PHE 70
-107 VAL 49 ASN 71
-108 VAL 49 LEU 222
-109 VAL 49 THR 223
-110 SER 50 GLN 69
-111 SER 50 PHE 70
-112 SER 50 ASN 71
-113 ILE 51 GLY 68
-114 ILE 51 GLN 69
-115 ILE 51 PHE 70
-116 HIS 52 SER 66
-117 HIS 52 LEU 67
-118 HIS 52 GLY 68
-119 HIS 52 GLN 69
-120 VAL 53 LYS 65
-121 VAL 53 SER 66
-122 VAL 53 LEU 67
-123 LEU 54 ASN 64
-124 LEU 54 LYS 65
-125 LEU 54 SER 66
-126 GLN 55 ASN 64
-127 GLY 56 ARG 58
-128 GLU 57 LYS 59
-129 ARG 58 ARG 60
-130 LYS 59 ALA 61
-131 ARG 60 ALA 62
-132 ARG 60 ASP 63
-133 ALA 61 ASP 63
-134 ALA 62 ASN 64
-135 LYS 65 LEU 67
-136 SER 66 GLY 68
-137 LEU 72 GLY 74
-138 ASP 73 ILE 75
-139 ILE 75 PRO 77
-140 ALA 78 ARG 80
-141 PRO 79 GLY 81
-142 ARG 80 MET 82
-143 GLY 81 PRO 83
-144 ILE 85 ALA 101
-145 ILE 85 LYS 102
-146 GLU 86 SER 100
-147 GLU 86 ALA 101
-148 VAL 87 VAL 99
-149 VAL 87 SER 100
-150 THR 88 HIS 98
-151 THR 88 VAL 99
-152 PHE 89 LEU 97
-153 PHE 89 HIS 98
-154 ASP 90 ILE 96
-155 ASP 90 LEU 97
-156 ILE 91 ALA 93
-157 ILE 91 ASP 94
-158 ILE 91 GLY 95
-159 ILE 91 ILE 96
-160 ILE 91 LEU 97
-161 ASP 92 ASP 94
-162 ASP 92 GLY 95
-163 ALA 93 GLY 95
-164 ASP 94 ILE 96
-165 GLY 95 LYS 115
-166 ILE 96 THR 113
-167 ILE 96 ILE 114
-168 ILE 96 LYS 115
-169 LEU 97 ILE 112
-170 LEU 97 THR 113
-171 HIS 98 LYS 111
-172 HIS 98 ILE 112
-173 HIS 98 THR 113
-174 VAL 99 GLN 110
-175 VAL 99 LYS 111
-176 SER 100 GLU 109
-177 SER 100 GLN 110
-178 ALA 101 LYS 108
-179 ALA 101 GLU 109
-180 LYS 102 LYS 104
-181 LYS 102 ASN 105
-182 LYS 102 SER 106
-183 LYS 102 GLY 107
-184 LYS 102 LYS 108
-185 ASP 103 ASN 105
-186 ASP 103 SER 106
-187 ASP 103 GLY 107
-188 LYS 104 SER 106
-189 ASN 105 GLY 107
-190 SER 106 LYS 108
-191 ILE 114 ALA 116
-192 ILE 114 SER 117
-193 LYS 115 SER 117
-194 ALA 116 SER 118
-195 LEU 120 GLU 122
-196 LEU 120 ASP 123
-197 LEU 120 GLU 124
-198 ASN 121 ASP 123
-199 ASN 121 GLU 124
-200 GLU 122 GLU 124
-201 GLU 122 ILE 125
-202 ASP 123 ILE 125
-203 ASP 123 GLN 126
-204 GLU 124 GLN 126
-205 GLU 124 LYS 127
-206 ILE 125 LYS 127
-207 ILE 125 MET 128
-208 GLN 126 MET 128
-209 GLN 126 VAL 129
-210 GLN 126 ARG 130
-211 LYS 127 VAL 129
-212 LYS 127 ARG 130
-213 LYS 127 ASP 131
-214 MET 128 ARG 130
-215 MET 128 ASP 131
-216 MET 128 ALA 132
-217 VAL 129 ASP 131
-218 VAL 129 ALA 132
-219 ARG 130 ALA 132
-220 ARG 130 GLU 133
-221 ASP 131 GLU 133
-222 ASP 131 ALA 134
-223 ASP 131 ASN 135
-224 ALA 132 ALA 134
-225 ALA 132 ASN 135
-226 GLU 133 ASN 135
-227 ALA 134 ALA 136
-228 ASN 135 GLU 137
-229 ASN 135 ALA 138
-230 ASN 135 ASP 139
-231 ALA 136 ALA 138
-232 ALA 136 ASP 139
-233 ALA 136 ARG 140
-234 GLU 137 ASP 139
-235 GLU 137 ARG 140
-236 ALA 138 ARG 140
-237 ALA 138 LYS 141
-238 ALA 138 PHE 142
-239 ASP 139 LYS 141
-240 ASP 139 PHE 142
-241 ASP 139 GLU 143
-242 ARG 140 PHE 142
-243 ARG 140 GLU 143
-244 LYS 141 GLU 143
-245 LYS 141 GLU 144
-246 PHE 142 GLU 144
-247 PHE 142 LEU 145
-248 GLU 143 LEU 145
-249 GLU 143 VAL 146
-250 GLU 144 VAL 146
-251 GLU 144 GLN 147
-252 LEU 145 GLN 147
-253 LEU 145 THR 148
-254 LEU 145 ARG 149
-255 VAL 146 THR 148
-256 VAL 146 ARG 149
-257 VAL 146 ASN 150
-258 GLN 147 ARG 149
-259 GLN 147 ASN 150
-260 THR 148 ASN 150
-261 THR 148 GLN 151
-262 ARG 149 GLN 151
-263 ARG 149 GLY 152
-264 ASN 150 GLY 152
-265 ASN 150 ASP 153
-266 GLN 151 ASP 153
-267 GLN 151 HIS 154
-268 GLN 151 LEU 155
-269 GLY 152 HIS 154
-270 GLY 152 LEU 155
-271 GLY 152 LEU 156
-272 ASP 153 LEU 155
-273 ASP 153 LEU 156
-274 ASP 153 HIS 157
-275 HIS 154 LEU 156
-276 HIS 154 HIS 157
-277 HIS 154 SER 158
-278 LEU 155 HIS 157
-279 LEU 155 SER 158
-280 LEU 155 THR 159
-281 LEU 156 SER 158
-282 LEU 156 THR 159
-283 HIS 157 THR 159
-284 HIS 157 ARG 160
-285 SER 158 ARG 160
-286 SER 158 LYS 161
-287 THR 159 LYS 161
-288 THR 159 GLN 162
-289 ARG 160 GLN 162
-290 ARG 160 VAL 163
-291 LYS 161 VAL 163
-292 LYS 161 GLU 164
-293 GLN 162 GLU 164
-294 GLN 162 GLU 165
-295 VAL 163 GLU 165
-296 VAL 163 ALA 166
-297 GLU 164 ALA 166
-298 GLU 165 GLY 167
-299 ALA 166 ASP 168
-300 ALA 166 LYS 169
-301 GLY 167 LYS 169
-302 ASP 168 LEU 170
-303 LEU 170 ALA 172
-304 LEU 170 ASP 173
-305 LEU 170 ASP 174
-306 PRO 171 ASP 173
-307 PRO 171 ASP 174
-308 PRO 171 LYS 175
-309 ALA 172 ASP 174
-310 ALA 172 LYS 175
-311 ASP 173 LYS 175
-312 ASP 173 THR 176
-313 ASP 174 THR 176
-314 ASP 174 ALA 177
-315 LYS 175 ALA 177
-316 LYS 175 ILE 178
-317 THR 176 ILE 178
-318 THR 176 GLU 179
-319 THR 176 SER 180
-320 ALA 177 GLU 179
-321 ALA 177 SER 180
-322 ALA 177 ALA 181
-323 ILE 178 SER 180
-324 ILE 178 ALA 181
-325 ILE 178 LEU 182
-326 GLU 179 ALA 181
-327 GLU 179 LEU 182
-328 SER 180 LEU 182
-329 SER 180 THR 183
-330 ALA 181 THR 183
-331 ALA 181 ALA 184
-332 ALA 181 LEU 185
-333 LEU 182 ALA 184
-334 LEU 182 LEU 185
-335 THR 183 LEU 185
-336 THR 183 GLU 186
-337 ALA 184 GLU 186
-338 ALA 184 THR 187
-339 ALA 184 ALA 188
-340 LEU 185 THR 187
-341 LEU 185 ALA 188
-342 GLU 186 ALA 188
-343 GLU 186 LEU 189
-344 THR 187 LEU 189
-345 THR 187 LYS 190
-346 ALA 188 LYS 190
-347 LEU 189 GLY 191
-348 GLY 191 ASP 193
-349 GLU 192 LYS 194
-350 ASP 193 ALA 195
-351 ASP 193 ALA 196
-352 LYS 194 ALA 196
-353 LYS 194 ILE 197
-354 LYS 194 GLU 198
-355 ALA 195 ILE 197
-356 ALA 195 GLU 198
-357 ALA 196 GLU 198
-358 ALA 196 ALA 199
-359 ILE 197 ALA 199
-360 ILE 197 LYS 200
-361 ILE 197 MET 201
-362 GLU 198 LYS 200
-363 GLU 198 MET 201
-364 ALA 199 MET 201
-365 ALA 199 GLN 202
-366 LYS 200 GLN 202
-367 LYS 200 GLU 203
-368 MET 201 GLU 203
-369 MET 201 LEU 204
-370 GLN 202 LEU 204
-371 GLN 202 ALA 205
-372 GLU 203 ALA 205
-373 GLU 203 GLN 206
-374 LEU 204 GLN 206
-375 LEU 204 VAL 207
-376 ALA 205 VAL 207
-377 ALA 205 SER 208
-378 GLN 206 SER 208
-379 VAL 207 GLN 209
-380 SER 208 LYS 210
-381 SER 208 LEU 211
-382 GLN 209 LEU 211
-383 GLN 209 MET 212
-384 LYS 210 MET 212
-385 LYS 210 GLU 213
-386 LYS 210 ILE 214
-387 LEU 211 GLU 213
-388 LEU 211 ILE 214
-389 LEU 211 ALA 215
-390 MET 212 ILE 214
-391 MET 212 ALA 215
-392 GLU 213 ALA 215
- Hairpins:
-
-LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-
-GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104
-LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -207.599209493550
- VDW energy between peptide-group centers: -398.501776701414
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.58028
- 2 VAL 7 ASN 28 -0.67777
- 3 VAL 7 THR 29 -0.64737
- 4 THR 8 LYS 27 -0.36080
- 5 PRO 9 LYS 27 -0.44801
- 6 LEU 10 ALA 26 -0.46649
- 7 LEU 10 GLN 55 -0.50495
- 8 LEU 10 GLY 56 -0.32189
- 9 SER 11 ILE 25 -0.74676
- 10 SER 11 GLN 55 -0.99900
- 11 LEU 12 THR 23 -0.48455
- 12 LEU 12 LEU 24 -0.45884
- 13 LEU 12 LEU 54 -0.53711
- 14 GLY 13 VAL 53 -0.48332
- 15 ILE 14 MET 21 -0.30597
- 16 GLU 15 GLY 19 -0.73576
- 17 GLU 15 VAL 20 -1.05694
- 18 THR 16 GLY 18 -1.54926
- 19 GLY 19 ARG 60 -0.63029
- 20 VAL 20 LYS 59 -0.44635
- 21 VAL 20 ARG 60 -0.67346
- 22 PRO 32 ILE 91 -0.47709
- 23 THR 33 ASP 90 -0.49439
- 24 LYS 34 THR 88 -0.31230
- 25 LYS 34 PHE 89 -0.44815
- 26 HIS 35 THR 88 -0.51916
- 27 SER 36 VAL 87 -0.52431
- 28 PHE 39 ARG 219 -0.91058
- 29 THR 41 ARG 80 -0.32981
- 30 GLU 43 ASN 45 -0.74852
- 31 GLU 43 PRO 79 -0.40556
- 32 ASP 44 ALA 78 -0.31902
- 33 SER 47 ASP 73 -0.34187
- 34 SER 47 GLY 74 -0.35242
- 35 ALA 48 LEU 72 -0.38794
- 36 VAL 49 ASN 71 -0.33523
- 37 VAL 49 THR 223 -0.67645
- 38 SER 50 PHE 70 -0.77848
- 39 ILE 51 GLN 69 -0.77586
- 40 HIS 52 GLY 68 -0.71146
- 41 VAL 53 SER 66 -1.12662
- 42 VAL 53 LEU 67 -0.30547
- 43 LEU 54 ASN 64 -0.41038
- 44 LEU 54 LYS 65 -0.59246
- 45 ARG 60 ALA 62 -0.99665
- 46 ALA 61 ASP 63 -0.88073
- 47 PRO 79 GLY 81 -0.53628
- 48 ILE 85 ALA 101 -0.71958
- 49 PHE 89 HIS 98 -0.43751
- 50 ASP 90 LEU 97 -0.74262
- 51 ILE 91 GLY 95 -0.44039
- 52 ILE 91 ILE 96 -0.41939
- 53 ASP 92 ASP 94 -0.91680
- 54 ILE 96 ILE 114 -0.34921
- 55 LEU 97 THR 113 -0.52762
- 56 HIS 98 ILE 112 -0.52889
- 57 VAL 99 LYS 111 -0.44295
- 58 SER 100 GLU 109 -0.49700
- 59 SER 100 GLN 110 -0.45737
- 60 ALA 101 LYS 108 -0.46892
- 61 LYS 102 GLY 107 -0.94688
- 62 LYS 102 LYS 108 -0.33014
- 63 ASP 103 ASN 105 -0.63265
- 64 LYS 115 SER 117 -0.93700
- 65 LEU 120 GLU 124 -0.38305
- 66 ASN 121 ASP 123 -1.06938
- 67 ASN 121 GLU 124 -0.45934
- 68 GLU 122 GLU 124 -0.95784
- 69 GLU 122 ILE 125 -0.42690
- 70 ASP 123 ILE 125 -1.19295
- 71 ASP 123 GLN 126 -0.45897
- 72 GLU 124 GLN 126 -1.50071
- 73 GLU 124 LYS 127 -0.52607
- 74 ILE 125 LYS 127 -1.03785
- 75 ILE 125 MET 128 -0.38278
- 76 GLN 126 MET 128 -1.02432
- 77 GLN 126 VAL 129 -0.60429
- 78 LYS 127 VAL 129 -1.46974
- 79 LYS 127 ARG 130 -0.66485
- 80 MET 128 ARG 130 -1.05198
- 81 MET 128 ASP 131 -0.49188
- 82 VAL 129 ASP 131 -0.83658
- 83 ARG 130 ALA 132 -0.62750
- 84 ARG 130 GLU 133 -0.34855
- 85 ASP 131 GLU 133 -1.37694
- 86 ASP 131 ALA 134 -0.46241
- 87 ALA 132 ALA 134 -0.92882
- 88 ALA 132 ASN 135 -0.47179
- 89 GLU 133 ASN 135 -0.93690
- 90 ASN 135 GLU 137 -1.33493
- 91 ASN 135 ALA 138 -0.50200
- 92 ALA 136 ALA 138 -1.04906
- 93 ALA 136 ASP 139 -0.52392
- 94 GLU 137 ASP 139 -1.40963
- 95 GLU 137 ARG 140 -0.57560
- 96 ALA 138 ARG 140 -1.40807
- 97 ALA 138 LYS 141 -0.59729
- 98 ASP 139 LYS 141 -1.21781
- 99 ASP 139 PHE 142 -0.48919
-100 ARG 140 PHE 142 -0.81417
-101 ARG 140 GLU 143 -0.43842
-102 LYS 141 GLU 143 -1.31548
-103 LYS 141 GLU 144 -0.38320
-104 PHE 142 GLU 144 -0.79248
-105 PHE 142 LEU 145 -0.35844
-106 GLU 143 LEU 145 -1.09510
-107 GLU 143 VAL 146 -0.39896
-108 GLU 144 VAL 146 -0.97324
-109 GLU 144 GLN 147 -0.39645
-110 LEU 145 GLN 147 -1.00221
-111 LEU 145 THR 148 -0.41725
-112 VAL 146 THR 148 -0.79278
-113 VAL 146 ARG 149 -0.46229
-114 GLN 147 ARG 149 -1.07891
-115 GLN 147 ASN 150 -0.45132
-116 THR 148 ASN 150 -0.87727
-117 THR 148 GLN 151 -0.30332
-118 ARG 149 GLN 151 -0.94372
-119 ARG 149 GLY 152 -0.40289
-120 ASN 150 GLY 152 -0.98164
-121 ASN 150 ASP 153 -0.37507
-122 GLN 151 ASP 153 -1.31871
-123 GLN 151 HIS 154 -0.65179
-124 GLY 152 HIS 154 -2.12727
-125 GLY 152 LEU 155 -0.80500
-126 ASP 153 LEU 155 -1.19817
-127 ASP 153 LEU 156 -0.49999
-128 HIS 154 LEU 156 -0.96957
-129 HIS 154 HIS 157 -0.46607
-130 LEU 155 HIS 157 -0.89117
-131 LEU 155 SER 158 -0.50228
-132 LEU 156 SER 158 -0.96960
-133 LEU 156 THR 159 -0.50406
-134 HIS 157 THR 159 -1.02597
-135 HIS 157 ARG 160 -0.34097
-136 SER 158 ARG 160 -0.79709
-137 SER 158 LYS 161 -0.45761
-138 THR 159 LYS 161 -1.12876
-139 ARG 160 GLN 162 -0.51724
-140 LYS 161 VAL 163 -1.04920
-141 LYS 161 GLU 164 -0.35353
-142 GLN 162 GLU 164 -0.94777
-143 GLN 162 GLU 165 -0.37101
-144 VAL 163 GLU 165 -1.11888
-145 VAL 163 ALA 166 -0.44567
-146 GLU 164 ALA 166 -1.02571
-147 ALA 166 ASP 168 -1.06674
-148 ALA 166 LYS 169 -0.45694
-149 GLY 167 LYS 169 -0.69393
-150 PRO 171 ASP 173 -1.19537
-151 PRO 171 ASP 174 -0.61057
-152 ALA 172 ASP 174 -1.30281
-153 ALA 172 LYS 175 -0.45505
-154 ASP 173 LYS 175 -0.88158
-155 ASP 174 THR 176 -0.70928
-156 LYS 175 ALA 177 -0.76995
-157 LYS 175 ILE 178 -0.36107
-158 THR 176 ILE 178 -0.92474
-159 THR 176 GLU 179 -0.39616
-160 ALA 177 GLU 179 -1.03915
-161 ALA 177 SER 180 -0.57545
-162 ILE 178 SER 180 -1.38055
-163 ILE 178 ALA 181 -0.63425
-164 GLU 179 ALA 181 -1.10818
-165 GLU 179 LEU 182 -0.42426
-166 SER 180 LEU 182 -0.97032
-167 SER 180 THR 183 -0.39106
-168 ALA 181 THR 183 -1.02571
-169 ALA 181 ALA 184 -0.49287
-170 LEU 182 ALA 184 -1.19112
-171 LEU 182 LEU 185 -0.50901
-172 THR 183 LEU 185 -1.12429
-173 THR 183 GLU 186 -0.40516
-174 ALA 184 GLU 186 -1.02710
-175 ALA 184 THR 187 -0.47469
-176 LEU 185 THR 187 -1.17044
-177 LEU 185 ALA 188 -0.48815
-178 GLU 186 ALA 188 -1.08155
-179 GLU 186 LEU 189 -0.35999
-180 THR 187 LEU 189 -1.11706
-181 ALA 188 LYS 190 -0.79694
-182 ASP 193 ALA 195 -1.07740
-183 ASP 193 ALA 196 -0.40572
-184 LYS 194 ALA 196 -1.14410
-185 LYS 194 ILE 197 -0.56385
-186 ALA 195 ILE 197 -1.28053
-187 ALA 195 GLU 198 -0.66355
-188 ALA 196 GLU 198 -1.27446
-189 ALA 196 ALA 199 -0.34460
-190 ILE 197 ALA 199 -0.71415
-191 ILE 197 LYS 200 -0.38971
-192 GLU 198 LYS 200 -1.17016
-193 GLU 198 MET 201 -0.47908
-194 ALA 199 MET 201 -1.17111
-195 ALA 199 GLN 202 -0.57021
-196 LYS 200 GLN 202 -1.93386
-197 LYS 200 GLU 203 -0.53746
-198 MET 201 GLU 203 -0.93578
-199 MET 201 LEU 204 -0.41789
-200 GLN 202 LEU 204 -1.27864
-201 GLN 202 ALA 205 -0.58869
-202 GLU 203 ALA 205 -1.14578
-203 GLU 203 GLN 206 -0.38500
-204 LEU 204 GLN 206 -0.95472
-205 LEU 204 VAL 207 -0.42734
-206 ALA 205 VAL 207 -0.75152
-207 SER 208 LYS 210 -0.84938
-208 SER 208 LEU 211 -0.35731
-209 GLN 209 LEU 211 -0.80990
-210 GLN 209 MET 212 -0.37007
-211 LYS 210 MET 212 -1.24858
-212 LYS 210 GLU 213 -0.48797
-213 LEU 211 GLU 213 -1.19140
-214 LEU 211 ILE 214 -0.58856
-215 MET 212 ILE 214 -1.09358
-216 MET 212 ALA 215 -0.51554
-217 GLU 213 ALA 215 -0.96950
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.58028
- 2 VAL 7 ASN 28 -0.67777
- 3 PRO 9 LYS 27 -0.44801
- 4 LEU 10 ALA 26 -0.46649
- 5 LEU 10 GLY 56 -0.32189
- 6 SER 11 ILE 25 -0.74676
- 7 SER 11 GLN 55 -0.99900
- 8 LEU 12 THR 23 -0.48455
- 9 LEU 12 LEU 54 -0.53711
- 10 GLY 13 VAL 53 -0.48332
- 11 ILE 14 MET 21 -0.30597
- 12 GLU 15 VAL 20 -1.05694
- 13 THR 16 GLY 18 -1.54926
- 14 VAL 20 ARG 60 -0.67346
- 15 PRO 32 ILE 91 -0.47709
- 16 THR 33 ASP 90 -0.49439
- 17 LYS 34 PHE 89 -0.44815
- 18 HIS 35 THR 88 -0.51916
- 19 SER 36 VAL 87 -0.52431
- 20 PHE 39 ARG 219 -0.91058
- 21 THR 41 ARG 80 -0.32981
- 22 GLU 43 ASN 45 -0.74852
- 23 GLU 43 PRO 79 -0.40556
- 24 ASP 44 ALA 78 -0.31902
- 25 SER 47 GLY 74 -0.35242
- 26 ALA 48 LEU 72 -0.38794
- 27 VAL 49 ASN 71 -0.33523
- 28 VAL 49 THR 223 -0.67645
- 29 SER 50 PHE 70 -0.77848
- 30 ILE 51 GLN 69 -0.77586
- 31 HIS 52 GLY 68 -0.71146
- 32 VAL 53 SER 66 -1.12662
- 33 LEU 54 LYS 65 -0.59246
- 34 ARG 60 ALA 62 -0.99665
- 35 ALA 61 ASP 63 -0.88073
- 36 PRO 79 GLY 81 -0.53628
- 37 ILE 85 ALA 101 -0.71958
- 38 PHE 89 HIS 98 -0.43751
- 39 ASP 90 LEU 97 -0.74262
- 40 ILE 91 GLY 95 -0.44039
- 41 ASP 92 ASP 94 -0.91680
- 42 ILE 96 ILE 114 -0.34921
- 43 LEU 97 THR 113 -0.52762
- 44 HIS 98 ILE 112 -0.52889
- 45 VAL 99 LYS 111 -0.44295
- 46 SER 100 GLU 109 -0.49700
- 47 ALA 101 LYS 108 -0.46892
- 48 LYS 102 GLY 107 -0.94688
- 49 ASP 103 ASN 105 -0.63265
- 50 LYS 115 SER 117 -0.93700
- 51 LEU 120 GLU 124 -0.38305
- 52 ASN 121 ASP 123 -1.06938
- 53 ASN 121 GLU 124 -0.45934
- 54 GLU 122 GLU 124 -0.95784
- 55 GLU 122 ILE 125 -0.42690
- 56 ASP 123 ILE 125 -1.19295
- 57 ASP 123 GLN 126 -0.45897
- 58 GLU 124 GLN 126 -1.50071
- 59 GLU 124 LYS 127 -0.52607
- 60 ILE 125 LYS 127 -1.03785
- 61 ILE 125 MET 128 -0.38278
- 62 GLN 126 MET 128 -1.02432
- 63 GLN 126 VAL 129 -0.60429
- 64 LYS 127 VAL 129 -1.46974
- 65 LYS 127 ARG 130 -0.66485
- 66 MET 128 ARG 130 -1.05198
- 67 MET 128 ASP 131 -0.49188
- 68 VAL 129 ASP 131 -0.83658
- 69 ARG 130 ALA 132 -0.62750
- 70 ARG 130 GLU 133 -0.34855
- 71 ASP 131 GLU 133 -1.37694
- 72 ASP 131 ALA 134 -0.46241
- 73 ALA 132 ALA 134 -0.92882
- 74 ALA 132 ASN 135 -0.47179
- 75 GLU 133 ASN 135 -0.93690
- 76 ASN 135 GLU 137 -1.33493
- 77 ASN 135 ALA 138 -0.50200
- 78 ALA 136 ALA 138 -1.04906
- 79 ALA 136 ASP 139 -0.52392
- 80 GLU 137 ASP 139 -1.40963
- 81 GLU 137 ARG 140 -0.57560
- 82 ALA 138 ARG 140 -1.40807
- 83 ALA 138 LYS 141 -0.59729
- 84 ASP 139 LYS 141 -1.21781
- 85 ASP 139 PHE 142 -0.48919
- 86 ARG 140 PHE 142 -0.81417
- 87 ARG 140 GLU 143 -0.43842
- 88 LYS 141 GLU 143 -1.31548
- 89 LYS 141 GLU 144 -0.38320
- 90 PHE 142 GLU 144 -0.79248
- 91 PHE 142 LEU 145 -0.35844
- 92 GLU 143 LEU 145 -1.09510
- 93 GLU 143 VAL 146 -0.39896
- 94 GLU 144 VAL 146 -0.97324
- 95 GLU 144 GLN 147 -0.39645
- 96 LEU 145 GLN 147 -1.00221
- 97 LEU 145 THR 148 -0.41725
- 98 VAL 146 THR 148 -0.79278
- 99 VAL 146 ARG 149 -0.46229
-100 GLN 147 ARG 149 -1.07891
-101 GLN 147 ASN 150 -0.45132
-102 THR 148 ASN 150 -0.87727
-103 THR 148 GLN 151 -0.30332
-104 ARG 149 GLN 151 -0.94372
-105 ARG 149 GLY 152 -0.40289
-106 ASN 150 GLY 152 -0.98164
-107 ASN 150 ASP 153 -0.37507
-108 GLN 151 ASP 153 -1.31871
-109 GLN 151 HIS 154 -0.65179
-110 GLY 152 HIS 154 -2.12727
-111 GLY 152 LEU 155 -0.80500
-112 ASP 153 LEU 155 -1.19817
-113 ASP 153 LEU 156 -0.49999
-114 HIS 154 LEU 156 -0.96957
-115 HIS 154 HIS 157 -0.46607
-116 LEU 155 HIS 157 -0.89117
-117 LEU 155 SER 158 -0.50228
-118 LEU 156 SER 158 -0.96960
-119 LEU 156 THR 159 -0.50406
-120 HIS 157 THR 159 -1.02597
-121 HIS 157 ARG 160 -0.34097
-122 SER 158 ARG 160 -0.79709
-123 SER 158 LYS 161 -0.45761
-124 THR 159 LYS 161 -1.12876
-125 ARG 160 GLN 162 -0.51724
-126 LYS 161 VAL 163 -1.04920
-127 LYS 161 GLU 164 -0.35353
-128 GLN 162 GLU 164 -0.94777
-129 GLN 162 GLU 165 -0.37101
-130 VAL 163 GLU 165 -1.11888
-131 VAL 163 ALA 166 -0.44567
-132 GLU 164 ALA 166 -1.02571
-133 ALA 166 ASP 168 -1.06674
-134 ALA 166 LYS 169 -0.45694
-135 GLY 167 LYS 169 -0.69393
-136 PRO 171 ASP 173 -1.19537
-137 PRO 171 ASP 174 -0.61057
-138 ALA 172 ASP 174 -1.30281
-139 ALA 172 LYS 175 -0.45505
-140 ASP 173 LYS 175 -0.88158
-141 ASP 174 THR 176 -0.70928
-142 LYS 175 ALA 177 -0.76995
-143 LYS 175 ILE 178 -0.36107
-144 THR 176 ILE 178 -0.92474
-145 THR 176 GLU 179 -0.39616
-146 ALA 177 GLU 179 -1.03915
-147 ALA 177 SER 180 -0.57545
-148 ILE 178 SER 180 -1.38055
-149 ILE 178 ALA 181 -0.63425
-150 GLU 179 ALA 181 -1.10818
-151 GLU 179 LEU 182 -0.42426
-152 SER 180 LEU 182 -0.97032
-153 SER 180 THR 183 -0.39106
-154 ALA 181 THR 183 -1.02571
-155 ALA 181 ALA 184 -0.49287
-156 LEU 182 ALA 184 -1.19112
-157 LEU 182 LEU 185 -0.50901
-158 THR 183 LEU 185 -1.12429
-159 THR 183 GLU 186 -0.40516
-160 ALA 184 GLU 186 -1.02710
-161 ALA 184 THR 187 -0.47469
-162 LEU 185 THR 187 -1.17044
-163 LEU 185 ALA 188 -0.48815
-164 GLU 186 ALA 188 -1.08155
-165 GLU 186 LEU 189 -0.35999
-166 THR 187 LEU 189 -1.11706
-167 ALA 188 LYS 190 -0.79694
-168 ASP 193 ALA 195 -1.07740
-169 ASP 193 ALA 196 -0.40572
-170 LYS 194 ALA 196 -1.14410
-171 LYS 194 ILE 197 -0.56385
-172 ALA 195 ILE 197 -1.28053
-173 ALA 195 GLU 198 -0.66355
-174 ALA 196 GLU 198 -1.27446
-175 ALA 196 ALA 199 -0.34460
-176 ILE 197 ALA 199 -0.71415
-177 ILE 197 LYS 200 -0.38971
-178 GLU 198 LYS 200 -1.17016
-179 GLU 198 MET 201 -0.47908
-180 ALA 199 MET 201 -1.17111
-181 ALA 199 GLN 202 -0.57021
-182 LYS 200 GLN 202 -1.93386
-183 LYS 200 GLU 203 -0.53746
-184 MET 201 GLU 203 -0.93578
-185 MET 201 LEU 204 -0.41789
-186 GLN 202 LEU 204 -1.27864
-187 GLN 202 ALA 205 -0.58869
-188 GLU 203 ALA 205 -1.14578
-189 GLU 203 GLN 206 -0.38500
-190 LEU 204 GLN 206 -0.95472
-191 LEU 204 VAL 207 -0.42734
-192 ALA 205 VAL 207 -0.75152
-193 SER 208 LYS 210 -0.84938
-194 SER 208 LEU 211 -0.35731
-195 GLN 209 LEU 211 -0.80990
-196 GLN 209 MET 212 -0.37007
-197 LYS 210 MET 212 -1.24858
-198 LYS 210 GLU 213 -0.48797
-199 LEU 211 GLU 213 -1.19140
-200 LEU 211 ILE 214 -0.58856
-201 MET 212 ILE 214 -1.09358
-202 MET 212 ALA 215 -0.51554
-203 GLU 213 ALA 215 -0.96950
-Helix 1 121 132
-Helix 2 135 162
-Helix 3 174 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 31 36 91 86
-antiparallel beta 4 47 52 72 67
-antiparallel beta 5 95 99 114 110
-antiparallel beta 6 99 102 109 106
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 32 37 92 87
- beta 48 53 73 68
- beta 96 100 115 111
- beta 100 103 110 107
- helix 122 133
- helix 136 163
- helix 175 191
- helix 194 209
- helix 210 216
- roznica 0.365379417927271 1
- roznica 0.364919593906194 1
- roznica 0.364500597005907 1
- roznica 0.364122927285825 1
- roznica 0.363787182760524 1
- roznica 0.363494031549659 1
- roznica 0.363244182314249 1
- roznica 0.363038354062543 1
- roznica 0.362877246648030 1
-Velocities reset to random values, time 2.00
-Momenta zeroed out, time 2.00
- roznica 0.362769808720838 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 LEU 24
- 19 SER 11 ILE 25
- 20 SER 11 ALA 26
- 21 SER 11 LEU 54
- 22 SER 11 GLN 55
- 23 SER 11 GLY 56
- 24 LEU 12 THR 22
- 25 LEU 12 THR 23
- 26 LEU 12 LEU 24
- 27 LEU 12 VAL 53
- 28 LEU 12 LEU 54
- 29 LEU 12 GLN 55
- 30 GLY 13 MET 21
- 31 GLY 13 THR 22
- 32 GLY 13 THR 23
- 33 GLY 13 HIS 52
- 34 GLY 13 VAL 53
- 35 ILE 14 VAL 20
- 36 ILE 14 MET 21
- 37 ILE 14 ILE 51
- 38 ILE 14 HIS 52
- 39 GLU 15 MET 17
- 40 GLU 15 GLY 18
- 41 GLU 15 GLY 19
- 42 GLU 15 VAL 20
- 43 GLU 15 MET 21
- 44 GLU 15 LEU 221
- 45 THR 16 GLY 18
- 46 THR 16 GLY 19
- 47 THR 16 LEU 220
- 48 THR 16 LEU 221
- 49 MET 17 GLY 19
- 50 GLY 19 LYS 59
- 51 GLY 19 ARG 60
- 52 GLY 19 ALA 61
- 53 VAL 20 LYS 59
- 54 VAL 20 ARG 60
- 55 THR 23 ILE 25
- 56 ALA 26 ASN 28
- 57 LYS 27 THR 29
- 58 THR 30 PRO 32
- 59 ILE 31 ILE 91
- 60 ILE 31 ASP 92
- 61 PRO 32 ASP 90
- 62 PRO 32 ILE 91
- 63 PRO 32 ASP 92
- 64 THR 33 PHE 89
- 65 THR 33 ASP 90
- 66 LYS 34 THR 88
- 67 LYS 34 PHE 89
- 68 HIS 35 VAL 87
- 69 HIS 35 THR 88
- 70 SER 36 GLU 86
- 71 SER 36 VAL 87
- 72 GLN 37 GLU 86
- 73 VAL 38 ASN 218
- 74 PHE 39 PRO 83
- 75 PHE 39 GLN 84
- 76 PHE 39 ASN 218
- 77 PHE 39 ARG 219
- 78 PHE 39 LEU 220
- 79 SER 40 ARG 80
- 80 SER 40 GLY 81
- 81 SER 40 MET 82
- 82 SER 40 PRO 83
- 83 SER 40 ARG 219
- 84 SER 40 LEU 220
- 85 THR 41 GLU 43
- 86 THR 41 ARG 80
- 87 THR 41 LEU 220
- 88 THR 41 LEU 221
- 89 ALA 42 ARG 80
- 90 GLU 43 ASN 45
- 91 GLU 43 PRO 79
- 92 GLU 43 ARG 80
- 93 ASP 44 GLN 46
- 94 ASP 44 PRO 77
- 95 ASP 44 ALA 78
- 96 ASP 44 PRO 79
- 97 ASN 45 SER 47
- 98 ASN 45 PRO 77
- 99 GLN 46 ALA 48
-100 SER 47 ASP 73
-101 SER 47 GLY 74
-102 ALA 48 ASN 71
-103 ALA 48 LEU 72
-104 ALA 48 ASP 73
-105 ALA 48 THR 223
-106 VAL 49 PHE 70
-107 VAL 49 ASN 71
-108 VAL 49 LEU 222
-109 VAL 49 THR 223
-110 SER 50 GLN 69
-111 SER 50 PHE 70
-112 SER 50 ASN 71
-113 ILE 51 GLY 68
-114 ILE 51 GLN 69
-115 ILE 51 PHE 70
-116 HIS 52 SER 66
-117 HIS 52 LEU 67
-118 HIS 52 GLY 68
-119 HIS 52 GLN 69
-120 VAL 53 LYS 65
-121 VAL 53 SER 66
-122 VAL 53 LEU 67
-123 LEU 54 ASN 64
-124 LEU 54 LYS 65
-125 LEU 54 SER 66
-126 GLN 55 ASN 64
-127 GLY 56 ARG 58
-128 GLU 57 LYS 59
-129 ARG 58 ARG 60
-130 LYS 59 ALA 61
-131 ARG 60 ALA 62
-132 ARG 60 ASP 63
-133 ALA 61 ASP 63
-134 ALA 62 ASN 64
-135 LYS 65 LEU 67
-136 SER 66 GLY 68
-137 LEU 72 GLY 74
-138 ASP 73 ILE 75
-139 ILE 75 PRO 77
-140 ALA 78 ARG 80
-141 PRO 79 GLY 81
-142 ARG 80 MET 82
-143 GLY 81 PRO 83
-144 ILE 85 ALA 101
-145 ILE 85 LYS 102
-146 GLU 86 SER 100
-147 GLU 86 ALA 101
-148 VAL 87 VAL 99
-149 VAL 87 SER 100
-150 THR 88 HIS 98
-151 THR 88 VAL 99
-152 PHE 89 LEU 97
-153 PHE 89 HIS 98
-154 ASP 90 ILE 96
-155 ASP 90 LEU 97
-156 ILE 91 ALA 93
-157 ILE 91 ASP 94
-158 ILE 91 GLY 95
-159 ILE 91 ILE 96
-160 ILE 91 LEU 97
-161 ASP 92 ASP 94
-162 ASP 92 GLY 95
-163 ALA 93 GLY 95
-164 ASP 94 ILE 96
-165 GLY 95 LYS 115
-166 ILE 96 THR 113
-167 ILE 96 ILE 114
-168 ILE 96 LYS 115
-169 LEU 97 ILE 112
-170 LEU 97 THR 113
-171 HIS 98 LYS 111
-172 HIS 98 ILE 112
-173 HIS 98 THR 113
-174 VAL 99 GLN 110
-175 VAL 99 LYS 111
-176 SER 100 GLU 109
-177 SER 100 GLN 110
-178 ALA 101 LYS 108
-179 ALA 101 GLU 109
-180 LYS 102 LYS 104
-181 LYS 102 ASN 105
-182 LYS 102 SER 106
-183 LYS 102 GLY 107
-184 LYS 102 LYS 108
-185 ASP 103 ASN 105
-186 ASP 103 SER 106
-187 ASP 103 GLY 107
-188 LYS 104 SER 106
-189 ASN 105 GLY 107
-190 SER 106 LYS 108
-191 ILE 114 ALA 116
-192 ILE 114 SER 117
-193 LYS 115 SER 117
-194 ALA 116 SER 118
-195 LEU 120 GLU 122
-196 LEU 120 ASP 123
-197 LEU 120 GLU 124
-198 ASN 121 ASP 123
-199 ASN 121 GLU 124
-200 ASN 121 ILE 125
-201 GLU 122 GLU 124
-202 GLU 122 ILE 125
-203 ASP 123 ILE 125
-204 ASP 123 GLN 126
-205 GLU 124 GLN 126
-206 GLU 124 LYS 127
-207 ILE 125 LYS 127
-208 ILE 125 MET 128
-209 GLN 126 MET 128
-210 GLN 126 VAL 129
-211 GLN 126 ARG 130
-212 LYS 127 VAL 129
-213 LYS 127 ARG 130
-214 LYS 127 ASP 131
-215 MET 128 ARG 130
-216 MET 128 ASP 131
-217 MET 128 ALA 132
-218 VAL 129 ASP 131
-219 VAL 129 ALA 132
-220 ARG 130 ALA 132
-221 ARG 130 GLU 133
-222 ASP 131 GLU 133
-223 ASP 131 ALA 134
-224 ASP 131 ASN 135
-225 ALA 132 ALA 134
-226 ALA 132 ASN 135
-227 GLU 133 ASN 135
-228 ALA 134 ALA 136
-229 ASN 135 GLU 137
-230 ASN 135 ALA 138
-231 ASN 135 ASP 139
-232 ALA 136 ALA 138
-233 ALA 136 ASP 139
-234 ALA 136 ARG 140
-235 GLU 137 ASP 139
-236 GLU 137 ARG 140
-237 ALA 138 ARG 140
-238 ALA 138 LYS 141
-239 ALA 138 PHE 142
-240 ASP 139 LYS 141
-241 ASP 139 PHE 142
-242 ASP 139 GLU 143
-243 ARG 140 PHE 142
-244 ARG 140 GLU 143
-245 LYS 141 GLU 143
-246 LYS 141 GLU 144
-247 PHE 142 GLU 144
-248 PHE 142 LEU 145
-249 GLU 143 LEU 145
-250 GLU 143 VAL 146
-251 GLU 144 VAL 146
-252 GLU 144 GLN 147
-253 GLU 144 THR 148
-254 LEU 145 GLN 147
-255 LEU 145 THR 148
-256 LEU 145 ARG 149
-257 VAL 146 THR 148
-258 VAL 146 ARG 149
-259 VAL 146 ASN 150
-260 GLN 147 ARG 149
-261 GLN 147 ASN 150
-262 THR 148 ASN 150
-263 THR 148 GLN 151
-264 ARG 149 GLN 151
-265 ARG 149 GLY 152
-266 ASN 150 GLY 152
-267 ASN 150 ASP 153
-268 GLN 151 ASP 153
-269 GLN 151 HIS 154
-270 GLN 151 LEU 155
-271 GLY 152 HIS 154
-272 GLY 152 LEU 155
-273 GLY 152 LEU 156
-274 ASP 153 LEU 155
-275 ASP 153 LEU 156
-276 ASP 153 HIS 157
-277 HIS 154 LEU 156
-278 HIS 154 HIS 157
-279 HIS 154 SER 158
-280 LEU 155 HIS 157
-281 LEU 155 SER 158
-282 LEU 155 THR 159
-283 LEU 156 SER 158
-284 LEU 156 THR 159
-285 HIS 157 THR 159
-286 HIS 157 ARG 160
-287 SER 158 ARG 160
-288 SER 158 LYS 161
-289 THR 159 LYS 161
-290 THR 159 GLN 162
-291 ARG 160 GLN 162
-292 ARG 160 VAL 163
-293 LYS 161 VAL 163
-294 LYS 161 GLU 164
-295 GLN 162 GLU 164
-296 GLN 162 GLU 165
-297 VAL 163 GLU 165
-298 VAL 163 ALA 166
-299 GLU 164 ALA 166
-300 GLU 165 GLY 167
-301 ALA 166 ASP 168
-302 ALA 166 LYS 169
-303 GLY 167 LYS 169
-304 ASP 168 LEU 170
-305 LEU 170 ALA 172
-306 LEU 170 ASP 173
-307 LEU 170 ASP 174
-308 PRO 171 ASP 173
-309 PRO 171 ASP 174
-310 PRO 171 LYS 175
-311 ALA 172 ASP 174
-312 ALA 172 LYS 175
-313 ASP 173 LYS 175
-314 ASP 173 THR 176
-315 ASP 174 THR 176
-316 ASP 174 ALA 177
-317 LYS 175 ALA 177
-318 LYS 175 ILE 178
-319 THR 176 ILE 178
-320 THR 176 GLU 179
-321 THR 176 SER 180
-322 ALA 177 GLU 179
-323 ALA 177 SER 180
-324 ALA 177 ALA 181
-325 ILE 178 SER 180
-326 ILE 178 ALA 181
-327 ILE 178 LEU 182
-328 GLU 179 ALA 181
-329 GLU 179 LEU 182
-330 SER 180 LEU 182
-331 SER 180 THR 183
-332 ALA 181 THR 183
-333 ALA 181 ALA 184
-334 ALA 181 LEU 185
-335 LEU 182 ALA 184
-336 LEU 182 LEU 185
-337 THR 183 LEU 185
-338 THR 183 GLU 186
-339 ALA 184 GLU 186
-340 ALA 184 THR 187
-341 ALA 184 ALA 188
-342 LEU 185 THR 187
-343 LEU 185 ALA 188
-344 GLU 186 ALA 188
-345 GLU 186 LEU 189
-346 THR 187 LEU 189
-347 THR 187 LYS 190
-348 ALA 188 LYS 190
-349 LEU 189 GLY 191
-350 GLY 191 ASP 193
-351 GLU 192 LYS 194
-352 ASP 193 ALA 195
-353 ASP 193 ALA 196
-354 LYS 194 ALA 196
-355 LYS 194 ILE 197
-356 LYS 194 GLU 198
-357 ALA 195 ILE 197
-358 ALA 195 GLU 198
-359 ALA 196 GLU 198
-360 ALA 196 ALA 199
-361 ILE 197 ALA 199
-362 ILE 197 LYS 200
-363 ILE 197 MET 201
-364 GLU 198 LYS 200
-365 GLU 198 MET 201
-366 ALA 199 MET 201
-367 ALA 199 GLN 202
-368 LYS 200 GLN 202
-369 LYS 200 GLU 203
-370 MET 201 GLU 203
-371 MET 201 LEU 204
-372 MET 201 ALA 205
-373 GLN 202 LEU 204
-374 GLN 202 ALA 205
-375 GLU 203 ALA 205
-376 GLU 203 GLN 206
-377 LEU 204 GLN 206
-378 LEU 204 VAL 207
-379 ALA 205 VAL 207
-380 ALA 205 SER 208
-381 GLN 206 SER 208
-382 VAL 207 GLN 209
-383 SER 208 LYS 210
-384 SER 208 LEU 211
-385 GLN 209 LEU 211
-386 GLN 209 MET 212
-387 LYS 210 MET 212
-388 LYS 210 GLU 213
-389 LYS 210 ILE 214
-390 LEU 211 GLU 213
-391 LEU 211 ILE 214
-392 LEU 211 ALA 215
-393 MET 212 ILE 214
-394 MET 212 ALA 215
-395 GLU 213 ALA 215
- Hairpins:
-
-LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-
-GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104
-LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -207.788848548522
- VDW energy between peptide-group centers: -396.603645993363
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.57330
- 2 VAL 7 ASN 28 -0.68554
- 3 VAL 7 THR 29 -0.64581
- 4 THR 8 LYS 27 -0.36369
- 5 PRO 9 LYS 27 -0.45130
- 6 LEU 10 ALA 26 -0.46130
- 7 LEU 10 GLN 55 -0.46493
- 8 LEU 10 GLY 56 -0.30126
- 9 SER 11 ILE 25 -0.77128
- 10 SER 11 GLN 55 -0.94603
- 11 LEU 12 THR 23 -0.48373
- 12 LEU 12 LEU 24 -0.44188
- 13 LEU 12 LEU 54 -0.54750
- 14 GLY 13 VAL 53 -0.44362
- 15 ILE 14 MET 21 -0.32230
- 16 GLU 15 GLY 19 -0.65309
- 17 GLU 15 VAL 20 -1.18163
- 18 THR 16 GLY 18 -1.66819
- 19 GLY 19 ARG 60 -0.64494
- 20 VAL 20 LYS 59 -0.44877
- 21 VAL 20 ARG 60 -0.68069
- 22 PRO 32 ILE 91 -0.47076
- 23 THR 33 ASP 90 -0.49126
- 24 LYS 34 THR 88 -0.31431
- 25 LYS 34 PHE 89 -0.45652
- 26 HIS 35 THR 88 -0.50970
- 27 SER 36 VAL 87 -0.50209
- 28 PHE 39 ARG 219 -0.91602
- 29 THR 41 ARG 80 -0.33344
- 30 GLU 43 ASN 45 -0.74908
- 31 GLU 43 PRO 79 -0.39047
- 32 ASP 44 ALA 78 -0.31657
- 33 SER 47 ASP 73 -0.34202
- 34 SER 47 GLY 74 -0.33459
- 35 ALA 48 LEU 72 -0.35244
- 36 VAL 49 ASN 71 -0.31913
- 37 VAL 49 THR 223 -0.67849
- 38 SER 50 PHE 70 -0.79138
- 39 ILE 51 GLN 69 -0.80813
- 40 HIS 52 GLY 68 -0.70285
- 41 VAL 53 SER 66 -1.10873
- 42 VAL 53 LEU 67 -0.30366
- 43 LEU 54 ASN 64 -0.40383
- 44 LEU 54 LYS 65 -0.59070
- 45 ARG 60 ALA 62 -0.97736
- 46 ALA 61 ASP 63 -0.87557
- 47 PRO 79 GLY 81 -0.52065
- 48 ILE 85 ALA 101 -0.79287
- 49 PHE 89 HIS 98 -0.43276
- 50 ASP 90 LEU 97 -0.74372
- 51 ILE 91 GLY 95 -0.44603
- 52 ILE 91 ILE 96 -0.41929
- 53 ASP 92 ASP 94 -0.90309
- 54 ILE 96 ILE 114 -0.35145
- 55 LEU 97 THR 113 -0.52499
- 56 HIS 98 ILE 112 -0.53357
- 57 VAL 99 LYS 111 -0.43154
- 58 SER 100 GLU 109 -0.50541
- 59 SER 100 GLN 110 -0.41881
- 60 ALA 101 LYS 108 -0.48136
- 61 LYS 102 GLY 107 -0.87853
- 62 LYS 102 LYS 108 -0.34655
- 63 ASP 103 ASN 105 -0.69979
- 64 LYS 115 SER 117 -0.93948
- 65 LEU 120 GLU 124 -0.37688
- 66 ASN 121 ASP 123 -1.04491
- 67 ASN 121 GLU 124 -0.44501
- 68 GLU 122 GLU 124 -0.94543
- 69 GLU 122 ILE 125 -0.43608
- 70 ASP 123 ILE 125 -1.27837
- 71 ASP 123 GLN 126 -0.48496
- 72 GLU 124 GLN 126 -1.59157
- 73 GLU 124 LYS 127 -0.56135
- 74 ILE 125 LYS 127 -1.05653
- 75 ILE 125 MET 128 -0.36536
- 76 GLN 126 MET 128 -0.96729
- 77 GLN 126 VAL 129 -0.54565
- 78 LYS 127 VAL 129 -1.33174
- 79 LYS 127 ARG 130 -0.62357
- 80 MET 128 ARG 130 -1.04008
- 81 MET 128 ASP 131 -0.48687
- 82 VAL 129 ASP 131 -0.84597
- 83 ARG 130 ALA 132 -0.66462
- 84 ARG 130 GLU 133 -0.36973
- 85 ASP 131 GLU 133 -1.42152
- 86 ASP 131 ALA 134 -0.46899
- 87 ALA 132 ALA 134 -0.91851
- 88 ALA 132 ASN 135 -0.44761
- 89 GLU 133 ASN 135 -0.89281
- 90 ASN 135 GLU 137 -1.43055
- 91 ASN 135 ALA 138 -0.50753
- 92 ALA 136 ALA 138 -1.04430
- 93 ALA 136 ASP 139 -0.50534
- 94 GLU 137 ASP 139 -1.34856
- 95 GLU 137 ARG 140 -0.54852
- 96 ALA 138 ARG 140 -1.42266
- 97 ALA 138 LYS 141 -0.58823
- 98 ASP 139 LYS 141 -1.22654
- 99 ASP 139 PHE 142 -0.51874
-100 ARG 140 PHE 142 -0.85830
-101 ARG 140 GLU 143 -0.46042
-102 LYS 141 GLU 143 -1.35275
-103 LYS 141 GLU 144 -0.38187
-104 PHE 142 GLU 144 -0.77110
-105 PHE 142 LEU 145 -0.34401
-106 GLU 143 LEU 145 -1.03667
-107 GLU 143 VAL 146 -0.38219
-108 GLU 144 VAL 146 -0.97460
-109 GLU 144 GLN 147 -0.39379
-110 LEU 145 GLN 147 -1.01418
-111 LEU 145 THR 148 -0.44478
-112 VAL 146 THR 148 -0.80210
-113 VAL 146 ARG 149 -0.48453
-114 GLN 147 ARG 149 -1.12861
-115 GLN 147 ASN 150 -0.44907
-116 THR 148 ASN 150 -0.80561
-117 ARG 149 GLN 151 -0.88381
-118 ARG 149 GLY 152 -0.37829
-119 ASN 150 GLY 152 -0.96793
-120 ASN 150 ASP 153 -0.38001
-121 GLN 151 ASP 153 -1.35331
-122 GLN 151 HIS 154 -0.66059
-123 GLY 152 HIS 154 -2.11960
-124 GLY 152 LEU 155 -0.81055
-125 ASP 153 LEU 155 -1.19774
-126 ASP 153 LEU 156 -0.50077
-127 HIS 154 LEU 156 -0.99139
-128 HIS 154 HIS 157 -0.47757
-129 LEU 155 HIS 157 -0.90458
-130 LEU 155 SER 158 -0.50256
-131 LEU 156 SER 158 -0.96059
-132 LEU 156 THR 159 -0.50790
-133 HIS 157 THR 159 -1.03772
-134 HIS 157 ARG 160 -0.34550
-135 SER 158 ARG 160 -0.77640
-136 SER 158 LYS 161 -0.44973
-137 THR 159 LYS 161 -1.10978
-138 LYS 161 VAL 163 -1.09831
-139 LYS 161 GLU 164 -0.38758
-140 GLN 162 GLU 164 -1.03817
-141 GLN 162 GLU 165 -0.38931
-142 VAL 163 GLU 165 -1.13679
-143 VAL 163 ALA 166 -0.43360
-144 GLU 164 ALA 166 -0.96294
-145 ALA 166 ASP 168 -1.05692
-146 ALA 166 LYS 169 -0.45127
-147 GLY 167 LYS 169 -0.70065
-148 PRO 171 ASP 173 -1.20156
-149 PRO 171 ASP 174 -0.60834
-150 ALA 172 ASP 174 -1.31494
-151 ALA 172 LYS 175 -0.46260
-152 ASP 173 LYS 175 -0.90343
-153 ASP 174 THR 176 -0.71416
-154 LYS 175 ALA 177 -0.77814
-155 LYS 175 ILE 178 -0.36229
-156 THR 176 ILE 178 -0.95673
-157 THR 176 GLU 179 -0.39004
-158 ALA 177 GLU 179 -1.01416
-159 ALA 177 SER 180 -0.57280
-160 ILE 178 SER 180 -1.41664
-161 ILE 178 ALA 181 -0.63694
-162 GLU 179 ALA 181 -1.11959
-163 GLU 179 LEU 182 -0.42902
-164 SER 180 LEU 182 -0.97123
-165 SER 180 THR 183 -0.39303
-166 ALA 181 THR 183 -1.01836
-167 ALA 181 ALA 184 -0.49254
-168 LEU 182 ALA 184 -1.19780
-169 LEU 182 LEU 185 -0.51024
-170 THR 183 LEU 185 -1.12323
-171 THR 183 GLU 186 -0.40269
-172 ALA 184 GLU 186 -1.01858
-173 ALA 184 THR 187 -0.47389
-174 LEU 185 THR 187 -1.18085
-175 LEU 185 ALA 188 -0.49537
-176 GLU 186 ALA 188 -1.10291
-177 GLU 186 LEU 189 -0.36401
-178 THR 187 LEU 189 -1.11058
-179 ALA 188 LYS 190 -0.78371
-180 ASP 193 ALA 195 -1.07385
-181 ASP 193 ALA 196 -0.40995
-182 LYS 194 ALA 196 -1.17176
-183 LYS 194 ILE 197 -0.56539
-184 ALA 195 ILE 197 -1.27939
-185 ALA 195 GLU 198 -0.65848
-186 ALA 196 GLU 198 -1.23552
-187 ALA 196 ALA 199 -0.34764
-188 ILE 197 ALA 199 -0.73096
-189 ILE 197 LYS 200 -0.39278
-190 GLU 198 LYS 200 -1.15348
-191 GLU 198 MET 201 -0.47408
-192 ALA 199 MET 201 -1.15461
-193 ALA 199 GLN 202 -0.55436
-194 LYS 200 GLN 202 -1.94219
-195 LYS 200 GLU 203 -0.54060
-196 MET 201 GLU 203 -0.96484
-197 MET 201 LEU 204 -0.42939
-198 GLN 202 LEU 204 -1.32648
-199 GLN 202 ALA 205 -0.59596
-200 GLU 203 ALA 205 -1.14892
-201 GLU 203 GLN 206 -0.37927
-202 LEU 204 GLN 206 -0.93825
-203 LEU 204 VAL 207 -0.41931
-204 ALA 205 VAL 207 -0.75258
-205 SER 208 LYS 210 -0.86033
-206 SER 208 LEU 211 -0.36362
-207 GLN 209 LEU 211 -0.82325
-208 GLN 209 MET 212 -0.36953
-209 LYS 210 MET 212 -1.21514
-210 LYS 210 GLU 213 -0.47946
-211 LEU 211 GLU 213 -1.18253
-212 LEU 211 ILE 214 -0.58313
-213 MET 212 ILE 214 -1.08458
-214 MET 212 ALA 215 -0.51856
-215 GLU 213 ALA 215 -0.97663
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.57330
- 2 VAL 7 ASN 28 -0.68554
- 3 PRO 9 LYS 27 -0.45130
- 4 LEU 10 ALA 26 -0.46130
- 5 LEU 10 GLY 56 -0.30126
- 6 SER 11 ILE 25 -0.77128
- 7 SER 11 GLN 55 -0.94603
- 8 LEU 12 THR 23 -0.48373
- 9 LEU 12 LEU 54 -0.54750
- 10 GLY 13 VAL 53 -0.44362
- 11 ILE 14 MET 21 -0.32230
- 12 GLU 15 VAL 20 -1.18163
- 13 THR 16 GLY 18 -1.66819
- 14 VAL 20 ARG 60 -0.68069
- 15 PRO 32 ILE 91 -0.47076
- 16 THR 33 ASP 90 -0.49126
- 17 LYS 34 PHE 89 -0.45652
- 18 HIS 35 THR 88 -0.50970
- 19 SER 36 VAL 87 -0.50209
- 20 PHE 39 ARG 219 -0.91602
- 21 THR 41 ARG 80 -0.33344
- 22 GLU 43 ASN 45 -0.74908
- 23 GLU 43 PRO 79 -0.39047
- 24 ASP 44 ALA 78 -0.31657
- 25 SER 47 ASP 73 -0.34202
- 26 ALA 48 LEU 72 -0.35244
- 27 VAL 49 ASN 71 -0.31913
- 28 VAL 49 THR 223 -0.67849
- 29 SER 50 PHE 70 -0.79138
- 30 ILE 51 GLN 69 -0.80813
- 31 HIS 52 GLY 68 -0.70285
- 32 VAL 53 SER 66 -1.10873
- 33 LEU 54 LYS 65 -0.59070
- 34 ARG 60 ALA 62 -0.97736
- 35 ALA 61 ASP 63 -0.87557
- 36 PRO 79 GLY 81 -0.52065
- 37 ILE 85 ALA 101 -0.79287
- 38 PHE 89 HIS 98 -0.43276
- 39 ASP 90 LEU 97 -0.74372
- 40 ILE 91 GLY 95 -0.44603
- 41 ASP 92 ASP 94 -0.90309
- 42 ILE 96 ILE 114 -0.35145
- 43 LEU 97 THR 113 -0.52499
- 44 HIS 98 ILE 112 -0.53357
- 45 VAL 99 LYS 111 -0.43154
- 46 SER 100 GLU 109 -0.50541
- 47 ALA 101 LYS 108 -0.48136
- 48 LYS 102 GLY 107 -0.87853
- 49 ASP 103 ASN 105 -0.69979
- 50 LYS 115 SER 117 -0.93948
- 51 LEU 120 GLU 124 -0.37688
- 52 ASN 121 ASP 123 -1.04491
- 53 ASN 121 GLU 124 -0.44501
- 54 GLU 122 GLU 124 -0.94543
- 55 GLU 122 ILE 125 -0.43608
- 56 ASP 123 ILE 125 -1.27837
- 57 ASP 123 GLN 126 -0.48496
- 58 GLU 124 GLN 126 -1.59157
- 59 GLU 124 LYS 127 -0.56135
- 60 ILE 125 LYS 127 -1.05653
- 61 ILE 125 MET 128 -0.36536
- 62 GLN 126 MET 128 -0.96729
- 63 GLN 126 VAL 129 -0.54565
- 64 LYS 127 VAL 129 -1.33174
- 65 LYS 127 ARG 130 -0.62357
- 66 MET 128 ARG 130 -1.04008
- 67 MET 128 ASP 131 -0.48687
- 68 VAL 129 ASP 131 -0.84597
- 69 ARG 130 ALA 132 -0.66462
- 70 ARG 130 GLU 133 -0.36973
- 71 ASP 131 GLU 133 -1.42152
- 72 ASP 131 ALA 134 -0.46899
- 73 ALA 132 ALA 134 -0.91851
- 74 ALA 132 ASN 135 -0.44761
- 75 GLU 133 ASN 135 -0.89281
- 76 ASN 135 GLU 137 -1.43055
- 77 ASN 135 ALA 138 -0.50753
- 78 ALA 136 ALA 138 -1.04430
- 79 ALA 136 ASP 139 -0.50534
- 80 GLU 137 ASP 139 -1.34856
- 81 GLU 137 ARG 140 -0.54852
- 82 ALA 138 ARG 140 -1.42266
- 83 ALA 138 LYS 141 -0.58823
- 84 ASP 139 LYS 141 -1.22654
- 85 ASP 139 PHE 142 -0.51874
- 86 ARG 140 PHE 142 -0.85830
- 87 ARG 140 GLU 143 -0.46042
- 88 LYS 141 GLU 143 -1.35275
- 89 LYS 141 GLU 144 -0.38187
- 90 PHE 142 GLU 144 -0.77110
- 91 PHE 142 LEU 145 -0.34401
- 92 GLU 143 LEU 145 -1.03667
- 93 GLU 143 VAL 146 -0.38219
- 94 GLU 144 VAL 146 -0.97460
- 95 GLU 144 GLN 147 -0.39379
- 96 LEU 145 GLN 147 -1.01418
- 97 LEU 145 THR 148 -0.44478
- 98 VAL 146 THR 148 -0.80210
- 99 VAL 146 ARG 149 -0.48453
-100 GLN 147 ARG 149 -1.12861
-101 GLN 147 ASN 150 -0.44907
-102 THR 148 ASN 150 -0.80561
-103 ARG 149 GLN 151 -0.88381
-104 ARG 149 GLY 152 -0.37829
-105 ASN 150 GLY 152 -0.96793
-106 ASN 150 ASP 153 -0.38001
-107 GLN 151 ASP 153 -1.35331
-108 GLN 151 HIS 154 -0.66059
-109 GLY 152 HIS 154 -2.11960
-110 GLY 152 LEU 155 -0.81055
-111 ASP 153 LEU 155 -1.19774
-112 ASP 153 LEU 156 -0.50077
-113 HIS 154 LEU 156 -0.99139
-114 HIS 154 HIS 157 -0.47757
-115 LEU 155 HIS 157 -0.90458
-116 LEU 155 SER 158 -0.50256
-117 LEU 156 SER 158 -0.96059
-118 LEU 156 THR 159 -0.50790
-119 HIS 157 THR 159 -1.03772
-120 HIS 157 ARG 160 -0.34550
-121 SER 158 ARG 160 -0.77640
-122 SER 158 LYS 161 -0.44973
-123 THR 159 LYS 161 -1.10978
-124 LYS 161 VAL 163 -1.09831
-125 LYS 161 GLU 164 -0.38758
-126 GLN 162 GLU 164 -1.03817
-127 GLN 162 GLU 165 -0.38931
-128 VAL 163 GLU 165 -1.13679
-129 VAL 163 ALA 166 -0.43360
-130 GLU 164 ALA 166 -0.96294
-131 ALA 166 ASP 168 -1.05692
-132 ALA 166 LYS 169 -0.45127
-133 GLY 167 LYS 169 -0.70065
-134 PRO 171 ASP 173 -1.20156
-135 PRO 171 ASP 174 -0.60834
-136 ALA 172 ASP 174 -1.31494
-137 ALA 172 LYS 175 -0.46260
-138 ASP 173 LYS 175 -0.90343
-139 ASP 174 THR 176 -0.71416
-140 LYS 175 ALA 177 -0.77814
-141 LYS 175 ILE 178 -0.36229
-142 THR 176 ILE 178 -0.95673
-143 THR 176 GLU 179 -0.39004
-144 ALA 177 GLU 179 -1.01416
-145 ALA 177 SER 180 -0.57280
-146 ILE 178 SER 180 -1.41664
-147 ILE 178 ALA 181 -0.63694
-148 GLU 179 ALA 181 -1.11959
-149 GLU 179 LEU 182 -0.42902
-150 SER 180 LEU 182 -0.97123
-151 SER 180 THR 183 -0.39303
-152 ALA 181 THR 183 -1.01836
-153 ALA 181 ALA 184 -0.49254
-154 LEU 182 ALA 184 -1.19780
-155 LEU 182 LEU 185 -0.51024
-156 THR 183 LEU 185 -1.12323
-157 THR 183 GLU 186 -0.40269
-158 ALA 184 GLU 186 -1.01858
-159 ALA 184 THR 187 -0.47389
-160 LEU 185 THR 187 -1.18085
-161 LEU 185 ALA 188 -0.49537
-162 GLU 186 ALA 188 -1.10291
-163 GLU 186 LEU 189 -0.36401
-164 THR 187 LEU 189 -1.11058
-165 ALA 188 LYS 190 -0.78371
-166 ASP 193 ALA 195 -1.07385
-167 ASP 193 ALA 196 -0.40995
-168 LYS 194 ALA 196 -1.17176
-169 LYS 194 ILE 197 -0.56539
-170 ALA 195 ILE 197 -1.27939
-171 ALA 195 GLU 198 -0.65848
-172 ALA 196 GLU 198 -1.23552
-173 ALA 196 ALA 199 -0.34764
-174 ILE 197 ALA 199 -0.73096
-175 ILE 197 LYS 200 -0.39278
-176 GLU 198 LYS 200 -1.15348
-177 GLU 198 MET 201 -0.47408
-178 ALA 199 MET 201 -1.15461
-179 ALA 199 GLN 202 -0.55436
-180 LYS 200 GLN 202 -1.94219
-181 LYS 200 GLU 203 -0.54060
-182 MET 201 GLU 203 -0.96484
-183 MET 201 LEU 204 -0.42939
-184 GLN 202 LEU 204 -1.32648
-185 GLN 202 ALA 205 -0.59596
-186 GLU 203 ALA 205 -1.14892
-187 GLU 203 GLN 206 -0.37927
-188 LEU 204 GLN 206 -0.93825
-189 LEU 204 VAL 207 -0.41931
-190 ALA 205 VAL 207 -0.75258
-191 SER 208 LYS 210 -0.86033
-192 SER 208 LEU 211 -0.36362
-193 GLN 209 LEU 211 -0.82325
-194 GLN 209 MET 212 -0.36953
-195 LYS 210 MET 212 -1.21514
-196 LYS 210 GLU 213 -0.47946
-197 LEU 211 GLU 213 -1.18253
-198 LEU 211 ILE 214 -0.58313
-199 MET 212 ILE 214 -1.08458
-200 MET 212 ALA 215 -0.51856
-201 GLU 213 ALA 215 -0.97663
-Helix 1 121 132
-Helix 2 135 151
-Helix 3 152 162
-Helix 4 174 190
-Helix 5 193 208
-Helix 6 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 31 36 91 86
-antiparallel beta 4 46 52 73 67
-antiparallel beta 5 95 99 114 110
-antiparallel beta 6 99 102 109 106
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 32 37 92 87
- beta 47 53 74 68
- beta 96 100 115 111
- beta 100 103 110 107
- helix 122 133
- helix 136 152
- helix 153 163
- helix 175 191
- helix 194 209
- helix 210 216
- roznica 0.362750774864746 1
- roznica 0.362719536298649 1
- roznica 0.362676760400893 1
- roznica 0.362623556389823 1
- roznica 0.362561442162345 1
- roznica 0.362492307277748 1
- roznica 0.362418375472555 1
- roznica 0.362342166100382 1
- roznica 0.362266453940978 1
- roznica 0.362194227355245 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 LEU 24
- 19 SER 11 ILE 25
- 20 SER 11 ALA 26
- 21 SER 11 LEU 54
- 22 SER 11 GLN 55
- 23 SER 11 GLY 56
- 24 LEU 12 THR 22
- 25 LEU 12 THR 23
- 26 LEU 12 LEU 24
- 27 LEU 12 VAL 53
- 28 LEU 12 LEU 54
- 29 LEU 12 GLN 55
- 30 GLY 13 MET 21
- 31 GLY 13 THR 22
- 32 GLY 13 THR 23
- 33 GLY 13 HIS 52
- 34 GLY 13 VAL 53
- 35 ILE 14 VAL 20
- 36 ILE 14 MET 21
- 37 ILE 14 ILE 51
- 38 ILE 14 HIS 52
- 39 GLU 15 MET 17
- 40 GLU 15 GLY 18
- 41 GLU 15 GLY 19
- 42 GLU 15 VAL 20
- 43 GLU 15 MET 21
- 44 GLU 15 LEU 221
- 45 THR 16 GLY 18
- 46 THR 16 GLY 19
- 47 THR 16 LEU 220
- 48 THR 16 LEU 221
- 49 MET 17 GLY 19
- 50 GLY 19 LYS 59
- 51 GLY 19 ARG 60
- 52 GLY 19 ALA 61
- 53 VAL 20 LYS 59
- 54 VAL 20 ARG 60
- 55 THR 23 ILE 25
- 56 ALA 26 ASN 28
- 57 LYS 27 THR 29
- 58 THR 30 PRO 32
- 59 ILE 31 ILE 91
- 60 ILE 31 ASP 92
- 61 PRO 32 ASP 90
- 62 PRO 32 ILE 91
- 63 PRO 32 ASP 92
- 64 THR 33 PHE 89
- 65 THR 33 ASP 90
- 66 LYS 34 THR 88
- 67 LYS 34 PHE 89
- 68 HIS 35 VAL 87
- 69 HIS 35 THR 88
- 70 SER 36 GLU 86
- 71 SER 36 VAL 87
- 72 GLN 37 GLU 86
- 73 VAL 38 ASN 218
- 74 PHE 39 PRO 83
- 75 PHE 39 GLN 84
- 76 PHE 39 ASN 218
- 77 PHE 39 ARG 219
- 78 PHE 39 LEU 220
- 79 SER 40 ARG 80
- 80 SER 40 GLY 81
- 81 SER 40 MET 82
- 82 SER 40 PRO 83
- 83 SER 40 ARG 219
- 84 SER 40 LEU 220
- 85 THR 41 GLU 43
- 86 THR 41 ARG 80
- 87 THR 41 LEU 220
- 88 THR 41 LEU 221
- 89 ALA 42 ARG 80
- 90 GLU 43 ASN 45
- 91 GLU 43 PRO 79
- 92 GLU 43 ARG 80
- 93 ASP 44 GLN 46
- 94 ASP 44 PRO 77
- 95 ASP 44 ALA 78
- 96 ASP 44 PRO 79
- 97 ASN 45 SER 47
- 98 ASN 45 PRO 77
- 99 GLN 46 ALA 48
-100 SER 47 ASP 73
-101 SER 47 GLY 74
-102 ALA 48 ASN 71
-103 ALA 48 LEU 72
-104 ALA 48 ASP 73
-105 ALA 48 THR 223
-106 VAL 49 PHE 70
-107 VAL 49 ASN 71
-108 VAL 49 LEU 222
-109 VAL 49 THR 223
-110 SER 50 GLN 69
-111 SER 50 PHE 70
-112 SER 50 ASN 71
-113 ILE 51 GLY 68
-114 ILE 51 GLN 69
-115 ILE 51 PHE 70
-116 HIS 52 SER 66
-117 HIS 52 LEU 67
-118 HIS 52 GLY 68
-119 HIS 52 GLN 69
-120 VAL 53 LYS 65
-121 VAL 53 SER 66
-122 VAL 53 LEU 67
-123 LEU 54 ASN 64
-124 LEU 54 LYS 65
-125 LEU 54 SER 66
-126 GLN 55 ASN 64
-127 GLY 56 ARG 58
-128 GLU 57 LYS 59
-129 ARG 58 ARG 60
-130 LYS 59 ALA 61
-131 ARG 60 ALA 62
-132 ARG 60 ASP 63
-133 ALA 61 ASP 63
-134 ALA 62 ASN 64
-135 LYS 65 LEU 67
-136 SER 66 GLY 68
-137 LEU 72 GLY 74
-138 ASP 73 ILE 75
-139 ILE 75 PRO 77
-140 ALA 78 ARG 80
-141 PRO 79 GLY 81
-142 ARG 80 MET 82
-143 GLY 81 PRO 83
-144 ILE 85 ALA 101
-145 ILE 85 LYS 102
-146 GLU 86 SER 100
-147 GLU 86 ALA 101
-148 VAL 87 VAL 99
-149 VAL 87 SER 100
-150 THR 88 HIS 98
-151 THR 88 VAL 99
-152 PHE 89 LEU 97
-153 PHE 89 HIS 98
-154 ASP 90 ILE 96
-155 ASP 90 LEU 97
-156 ILE 91 ALA 93
-157 ILE 91 ASP 94
-158 ILE 91 GLY 95
-159 ILE 91 ILE 96
-160 ILE 91 LEU 97
-161 ASP 92 ASP 94
-162 ASP 92 GLY 95
-163 ALA 93 GLY 95
-164 ASP 94 ILE 96
-165 GLY 95 LYS 115
-166 ILE 96 THR 113
-167 ILE 96 ILE 114
-168 ILE 96 LYS 115
-169 LEU 97 ILE 112
-170 LEU 97 THR 113
-171 HIS 98 LYS 111
-172 HIS 98 ILE 112
-173 HIS 98 THR 113
-174 VAL 99 GLN 110
-175 VAL 99 LYS 111
-176 SER 100 GLU 109
-177 SER 100 GLN 110
-178 ALA 101 LYS 108
-179 ALA 101 GLU 109
-180 LYS 102 LYS 104
-181 LYS 102 ASN 105
-182 LYS 102 SER 106
-183 LYS 102 GLY 107
-184 LYS 102 LYS 108
-185 ASP 103 ASN 105
-186 ASP 103 SER 106
-187 ASP 103 GLY 107
-188 LYS 104 SER 106
-189 ASN 105 GLY 107
-190 SER 106 LYS 108
-191 ILE 114 ALA 116
-192 ILE 114 SER 117
-193 LYS 115 SER 117
-194 ALA 116 SER 118
-195 LEU 120 GLU 122
-196 LEU 120 ASP 123
-197 LEU 120 GLU 124
-198 ASN 121 ASP 123
-199 ASN 121 GLU 124
-200 ASN 121 ILE 125
-201 GLU 122 GLU 124
-202 GLU 122 ILE 125
-203 ASP 123 ILE 125
-204 ASP 123 GLN 126
-205 GLU 124 GLN 126
-206 GLU 124 LYS 127
-207 ILE 125 LYS 127
-208 ILE 125 MET 128
-209 GLN 126 MET 128
-210 GLN 126 VAL 129
-211 GLN 126 ARG 130
-212 LYS 127 VAL 129
-213 LYS 127 ARG 130
-214 LYS 127 ASP 131
-215 MET 128 ARG 130
-216 MET 128 ASP 131
-217 MET 128 ALA 132
-218 VAL 129 ASP 131
-219 VAL 129 ALA 132
-220 ARG 130 ALA 132
-221 ARG 130 GLU 133
-222 ASP 131 GLU 133
-223 ASP 131 ALA 134
-224 ASP 131 ASN 135
-225 ALA 132 ALA 134
-226 ALA 132 ASN 135
-227 GLU 133 ASN 135
-228 ALA 134 ALA 136
-229 ASN 135 GLU 137
-230 ASN 135 ALA 138
-231 ASN 135 ASP 139
-232 ALA 136 ALA 138
-233 ALA 136 ASP 139
-234 ALA 136 ARG 140
-235 GLU 137 ASP 139
-236 GLU 137 ARG 140
-237 ALA 138 ARG 140
-238 ALA 138 LYS 141
-239 ALA 138 PHE 142
-240 ASP 139 LYS 141
-241 ASP 139 PHE 142
-242 ASP 139 GLU 143
-243 ARG 140 PHE 142
-244 ARG 140 GLU 143
-245 LYS 141 GLU 143
-246 LYS 141 GLU 144
-247 PHE 142 GLU 144
-248 PHE 142 LEU 145
-249 GLU 143 LEU 145
-250 GLU 143 VAL 146
-251 GLU 144 VAL 146
-252 GLU 144 GLN 147
-253 GLU 144 THR 148
-254 LEU 145 GLN 147
-255 LEU 145 THR 148
-256 LEU 145 ARG 149
-257 VAL 146 THR 148
-258 VAL 146 ARG 149
-259 VAL 146 ASN 150
-260 GLN 147 ARG 149
-261 GLN 147 ASN 150
-262 THR 148 ASN 150
-263 THR 148 GLN 151
-264 ARG 149 GLN 151
-265 ARG 149 GLY 152
-266 ASN 150 GLY 152
-267 ASN 150 ASP 153
-268 GLN 151 ASP 153
-269 GLN 151 HIS 154
-270 GLN 151 LEU 155
-271 GLY 152 HIS 154
-272 GLY 152 LEU 155
-273 GLY 152 LEU 156
-274 ASP 153 LEU 155
-275 ASP 153 LEU 156
-276 ASP 153 HIS 157
-277 HIS 154 LEU 156
-278 HIS 154 HIS 157
-279 HIS 154 SER 158
-280 LEU 155 HIS 157
-281 LEU 155 SER 158
-282 LEU 155 THR 159
-283 LEU 156 SER 158
-284 LEU 156 THR 159
-285 HIS 157 THR 159
-286 HIS 157 ARG 160
-287 SER 158 ARG 160
-288 SER 158 LYS 161
-289 THR 159 LYS 161
-290 THR 159 GLN 162
-291 ARG 160 GLN 162
-292 ARG 160 VAL 163
-293 LYS 161 VAL 163
-294 LYS 161 GLU 164
-295 GLN 162 GLU 164
-296 GLN 162 GLU 165
-297 VAL 163 GLU 165
-298 VAL 163 ALA 166
-299 GLU 164 ALA 166
-300 GLU 165 GLY 167
-301 ALA 166 ASP 168
-302 ALA 166 LYS 169
-303 GLY 167 LYS 169
-304 ASP 168 LEU 170
-305 LEU 170 ALA 172
-306 LEU 170 ASP 173
-307 LEU 170 ASP 174
-308 PRO 171 ASP 173
-309 PRO 171 ASP 174
-310 PRO 171 LYS 175
-311 ALA 172 ASP 174
-312 ALA 172 LYS 175
-313 ASP 173 LYS 175
-314 ASP 173 THR 176
-315 ASP 174 THR 176
-316 ASP 174 ALA 177
-317 LYS 175 ALA 177
-318 LYS 175 ILE 178
-319 THR 176 ILE 178
-320 THR 176 GLU 179
-321 ALA 177 GLU 179
-322 ALA 177 SER 180
-323 ALA 177 ALA 181
-324 ILE 178 SER 180
-325 ILE 178 ALA 181
-326 ILE 178 LEU 182
-327 GLU 179 ALA 181
-328 GLU 179 LEU 182
-329 SER 180 LEU 182
-330 SER 180 THR 183
-331 ALA 181 THR 183
-332 ALA 181 ALA 184
-333 ALA 181 LEU 185
-334 LEU 182 ALA 184
-335 LEU 182 LEU 185
-336 THR 183 LEU 185
-337 THR 183 GLU 186
-338 ALA 184 GLU 186
-339 ALA 184 THR 187
-340 ALA 184 ALA 188
-341 LEU 185 THR 187
-342 LEU 185 ALA 188
-343 GLU 186 ALA 188
-344 GLU 186 LEU 189
-345 THR 187 LEU 189
-346 THR 187 LYS 190
-347 ALA 188 LYS 190
-348 LEU 189 GLY 191
-349 GLY 191 ASP 193
-350 GLU 192 LYS 194
-351 ASP 193 ALA 195
-352 ASP 193 ALA 196
-353 LYS 194 ALA 196
-354 LYS 194 ILE 197
-355 LYS 194 GLU 198
-356 ALA 195 ILE 197
-357 ALA 195 GLU 198
-358 ALA 196 GLU 198
-359 ALA 196 ALA 199
-360 ILE 197 ALA 199
-361 ILE 197 LYS 200
-362 ILE 197 MET 201
-363 GLU 198 LYS 200
-364 GLU 198 MET 201
-365 ALA 199 MET 201
-366 ALA 199 GLN 202
-367 LYS 200 GLN 202
-368 LYS 200 GLU 203
-369 MET 201 GLU 203
-370 MET 201 LEU 204
-371 MET 201 ALA 205
-372 GLN 202 LEU 204
-373 GLN 202 ALA 205
-374 GLU 203 ALA 205
-375 GLU 203 GLN 206
-376 LEU 204 GLN 206
-377 LEU 204 VAL 207
-378 ALA 205 VAL 207
-379 ALA 205 SER 208
-380 GLN 206 SER 208
-381 VAL 207 GLN 209
-382 SER 208 LYS 210
-383 SER 208 LEU 211
-384 GLN 209 LEU 211
-385 GLN 209 MET 212
-386 LYS 210 MET 212
-387 LYS 210 GLU 213
-388 LYS 210 ILE 214
-389 LEU 211 GLU 213
-390 LEU 211 ILE 214
-391 LEU 211 ALA 215
-392 MET 212 ILE 214
-393 MET 212 ALA 215
-394 GLU 213 ALA 215
- Hairpins:
-
-LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-
-GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104
-LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -207.900997458395
- VDW energy between peptide-group centers: -396.350807185896
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.57889
- 2 VAL 7 ASN 28 -0.68373
- 3 VAL 7 THR 29 -0.64876
- 4 THR 8 LYS 27 -0.36229
- 5 PRO 9 LYS 27 -0.44893
- 6 LEU 10 ALA 26 -0.46584
- 7 LEU 10 GLN 55 -0.46596
- 8 LEU 10 GLY 56 -0.30047
- 9 SER 11 ILE 25 -0.78007
- 10 SER 11 GLN 55 -0.94509
- 11 LEU 12 THR 23 -0.48548
- 12 LEU 12 LEU 24 -0.44423
- 13 LEU 12 LEU 54 -0.54331
- 14 GLY 13 VAL 53 -0.44055
- 15 ILE 14 MET 21 -0.32293
- 16 GLU 15 GLY 19 -0.65260
- 17 GLU 15 VAL 20 -1.15983
- 18 THR 16 GLY 18 -1.67773
- 19 GLY 19 ARG 60 -0.64238
- 20 VAL 20 LYS 59 -0.44905
- 21 VAL 20 ARG 60 -0.68569
- 22 PRO 32 ILE 91 -0.46500
- 23 THR 33 ASP 90 -0.49028
- 24 LYS 34 THR 88 -0.31480
- 25 LYS 34 PHE 89 -0.45521
- 26 HIS 35 THR 88 -0.50930
- 27 SER 36 VAL 87 -0.49889
- 28 PHE 39 ARG 219 -0.90906
- 29 THR 41 ARG 80 -0.33410
- 30 GLU 43 ASN 45 -0.73877
- 31 GLU 43 PRO 79 -0.39800
- 32 ASP 44 ALA 78 -0.31241
- 33 SER 47 ASP 73 -0.34143
- 34 SER 47 GLY 74 -0.33636
- 35 ALA 48 LEU 72 -0.35467
- 36 VAL 49 ASN 71 -0.31945
- 37 VAL 49 THR 223 -0.67926
- 38 SER 50 PHE 70 -0.78969
- 39 ILE 51 GLN 69 -0.80141
- 40 HIS 52 GLY 68 -0.70316
- 41 VAL 53 SER 66 -1.11649
- 42 VAL 53 LEU 67 -0.30190
- 43 LEU 54 ASN 64 -0.40207
- 44 LEU 54 LYS 65 -0.59134
- 45 ARG 60 ALA 62 -0.98077
- 46 ALA 61 ASP 63 -0.87637
- 47 PRO 79 GLY 81 -0.51861
- 48 ILE 85 ALA 101 -0.78734
- 49 PHE 89 HIS 98 -0.43388
- 50 ASP 90 LEU 97 -0.73867
- 51 ILE 91 GLY 95 -0.44490
- 52 ILE 91 ILE 96 -0.41982
- 53 ASP 92 ASP 94 -0.90391
- 54 ILE 96 ILE 114 -0.35172
- 55 LEU 97 THR 113 -0.51949
- 56 HIS 98 ILE 112 -0.53570
- 57 VAL 99 LYS 111 -0.43375
- 58 SER 100 GLU 109 -0.50142
- 59 SER 100 GLN 110 -0.41984
- 60 ALA 101 LYS 108 -0.47497
- 61 LYS 102 GLY 107 -0.86365
- 62 LYS 102 LYS 108 -0.34393
- 63 ASP 103 ASN 105 -0.69759
- 64 LYS 115 SER 117 -0.95193
- 65 LEU 120 GLU 124 -0.37768
- 66 ASN 121 ASP 123 -1.05092
- 67 ASN 121 GLU 124 -0.44961
- 68 GLU 122 GLU 124 -0.97248
- 69 GLU 122 ILE 125 -0.43664
- 70 ASP 123 ILE 125 -1.24993
- 71 ASP 123 GLN 126 -0.48070
- 72 GLU 124 GLN 126 -1.59829
- 73 GLU 124 LYS 127 -0.56090
- 74 ILE 125 LYS 127 -1.07833
- 75 ILE 125 MET 128 -0.36878
- 76 GLN 126 MET 128 -0.98512
- 77 GLN 126 VAL 129 -0.55256
- 78 LYS 127 VAL 129 -1.36710
- 79 LYS 127 ARG 130 -0.62303
- 80 MET 128 ARG 130 -1.02895
- 81 MET 128 ASP 131 -0.48248
- 82 VAL 129 ASP 131 -0.85316
- 83 ARG 130 ALA 132 -0.66091
- 84 ARG 130 GLU 133 -0.36719
- 85 ASP 131 GLU 133 -1.43533
- 86 ASP 131 ALA 134 -0.47143
- 87 ALA 132 ALA 134 -0.92380
- 88 ALA 132 ASN 135 -0.45484
- 89 GLU 133 ASN 135 -0.91404
- 90 ASN 135 GLU 137 -1.42843
- 91 ASN 135 ALA 138 -0.50612
- 92 ALA 136 ALA 138 -1.04271
- 93 ALA 136 ASP 139 -0.51032
- 94 GLU 137 ASP 139 -1.38038
- 95 GLU 137 ARG 140 -0.55412
- 96 ALA 138 ARG 140 -1.40283
- 97 ALA 138 LYS 141 -0.58631
- 98 ASP 139 LYS 141 -1.22133
- 99 ASP 139 PHE 142 -0.50553
-100 ARG 140 PHE 142 -0.83783
-101 ARG 140 GLU 143 -0.45747
-102 LYS 141 GLU 143 -1.36158
-103 LYS 141 GLU 144 -0.38504
-104 PHE 142 GLU 144 -0.78068
-105 PHE 142 LEU 145 -0.34846
-106 GLU 143 LEU 145 -1.04891
-107 GLU 143 VAL 146 -0.38222
-108 GLU 144 VAL 146 -0.95585
-109 GLU 144 GLN 147 -0.38978
-110 LEU 145 GLN 147 -1.01313
-111 LEU 145 THR 148 -0.44137
-112 VAL 146 THR 148 -0.79710
-113 VAL 146 ARG 149 -0.48599
-114 GLN 147 ARG 149 -1.15293
-115 GLN 147 ASN 150 -0.45095
-116 THR 148 ASN 150 -0.80306
-117 ARG 149 GLN 151 -0.89170
-118 ARG 149 GLY 152 -0.38075
-119 ASN 150 GLY 152 -0.97293
-120 ASN 150 ASP 153 -0.38306
-121 GLN 151 ASP 153 -1.36543
-122 GLN 151 HIS 154 -0.66693
-123 GLY 152 HIS 154 -2.12301
-124 GLY 152 LEU 155 -0.81385
-125 ASP 153 LEU 155 -1.19885
-126 ASP 153 LEU 156 -0.50090
-127 HIS 154 LEU 156 -0.98821
-128 HIS 154 HIS 157 -0.47576
-129 LEU 155 HIS 157 -0.90047
-130 LEU 155 SER 158 -0.50083
-131 LEU 156 SER 158 -0.95925
-132 LEU 156 THR 159 -0.50789
-133 HIS 157 THR 159 -1.03258
-134 HIS 157 ARG 160 -0.33879
-135 SER 158 ARG 160 -0.76731
-136 SER 158 LYS 161 -0.44956
-137 THR 159 LYS 161 -1.11742
-138 LYS 161 VAL 163 -1.08542
-139 LYS 161 GLU 164 -0.38323
-140 GLN 162 GLU 164 -1.03474
-141 GLN 162 GLU 165 -0.38615
-142 VAL 163 GLU 165 -1.14641
-143 VAL 163 ALA 166 -0.43893
-144 GLU 164 ALA 166 -0.98527
-145 ALA 166 ASP 168 -1.05251
-146 ALA 166 LYS 169 -0.44870
-147 GLY 167 LYS 169 -0.69774
-148 PRO 171 ASP 173 -1.19491
-149 PRO 171 ASP 174 -0.60633
-150 ALA 172 ASP 174 -1.30668
-151 ALA 172 LYS 175 -0.46377
-152 ASP 173 LYS 175 -0.90311
-153 ASP 174 THR 176 -0.72429
-154 LYS 175 ALA 177 -0.78034
-155 LYS 175 ILE 178 -0.36187
-156 THR 176 ILE 178 -0.94398
-157 THR 176 GLU 179 -0.38509
-158 ALA 177 GLU 179 -1.00606
-159 ALA 177 SER 180 -0.57009
-160 ILE 178 SER 180 -1.41012
-161 ILE 178 ALA 181 -0.63477
-162 GLU 179 ALA 181 -1.10739
-163 GLU 179 LEU 182 -0.42766
-164 SER 180 LEU 182 -0.96680
-165 SER 180 THR 183 -0.39223
-166 ALA 181 THR 183 -1.01551
-167 ALA 181 ALA 184 -0.48924
-168 LEU 182 ALA 184 -1.18770
-169 LEU 182 LEU 185 -0.50998
-170 THR 183 LEU 185 -1.12395
-171 THR 183 GLU 186 -0.40557
-172 ALA 184 GLU 186 -1.02156
-173 ALA 184 THR 187 -0.47730
-174 LEU 185 THR 187 -1.18287
-175 LEU 185 ALA 188 -0.49674
-176 GLU 186 ALA 188 -1.09348
-177 GLU 186 LEU 189 -0.36459
-178 THR 187 LEU 189 -1.11148
-179 ALA 188 LYS 190 -0.78402
-180 ASP 193 ALA 195 -1.07290
-181 ASP 193 ALA 196 -0.41135
-182 LYS 194 ALA 196 -1.17199
-183 LYS 194 ILE 197 -0.56783
-184 ALA 195 ILE 197 -1.28745
-185 ALA 195 GLU 198 -0.66245
-186 ALA 196 GLU 198 -1.23613
-187 ALA 196 ALA 199 -0.34554
-188 ILE 197 ALA 199 -0.72848
-189 ILE 197 LYS 200 -0.38923
-190 GLU 198 LYS 200 -1.14497
-191 GLU 198 MET 201 -0.47186
-192 ALA 199 MET 201 -1.14521
-193 ALA 199 GLN 202 -0.55866
-194 LYS 200 GLN 202 -1.96288
-195 LYS 200 GLU 203 -0.54781
-196 MET 201 GLU 203 -0.96626
-197 MET 201 LEU 204 -0.43072
-198 GLN 202 LEU 204 -1.31522
-199 GLN 202 ALA 205 -0.59227
-200 GLU 203 ALA 205 -1.15211
-201 GLU 203 GLN 206 -0.37629
-202 LEU 204 GLN 206 -0.93401
-203 LEU 204 VAL 207 -0.41862
-204 ALA 205 VAL 207 -0.75545
-205 SER 208 LYS 210 -0.86503
-206 SER 208 LEU 211 -0.36049
-207 GLN 209 LEU 211 -0.81062
-208 GLN 209 MET 212 -0.36740
-209 LYS 210 MET 212 -1.23709
-210 LYS 210 GLU 213 -0.48017
-211 LEU 211 GLU 213 -1.17915
-212 LEU 211 ILE 214 -0.58513
-213 MET 212 ILE 214 -1.09527
-214 MET 212 ALA 215 -0.52116
-215 GLU 213 ALA 215 -0.97777
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.57889
- 2 VAL 7 ASN 28 -0.68373
- 3 PRO 9 LYS 27 -0.44893
- 4 LEU 10 ALA 26 -0.46584
- 5 LEU 10 GLY 56 -0.30047
- 6 SER 11 ILE 25 -0.78007
- 7 SER 11 GLN 55 -0.94509
- 8 LEU 12 THR 23 -0.48548
- 9 LEU 12 LEU 54 -0.54331
- 10 GLY 13 VAL 53 -0.44055
- 11 ILE 14 MET 21 -0.32293
- 12 GLU 15 VAL 20 -1.15983
- 13 THR 16 GLY 18 -1.67773
- 14 VAL 20 ARG 60 -0.68569
- 15 PRO 32 ILE 91 -0.46500
- 16 THR 33 ASP 90 -0.49028
- 17 LYS 34 PHE 89 -0.45521
- 18 HIS 35 THR 88 -0.50930
- 19 SER 36 VAL 87 -0.49889
- 20 PHE 39 ARG 219 -0.90906
- 21 THR 41 ARG 80 -0.33410
- 22 GLU 43 ASN 45 -0.73877
- 23 GLU 43 PRO 79 -0.39800
- 24 ASP 44 ALA 78 -0.31241
- 25 SER 47 ASP 73 -0.34143
- 26 ALA 48 LEU 72 -0.35467
- 27 VAL 49 ASN 71 -0.31945
- 28 VAL 49 THR 223 -0.67926
- 29 SER 50 PHE 70 -0.78969
- 30 ILE 51 GLN 69 -0.80141
- 31 HIS 52 GLY 68 -0.70316
- 32 VAL 53 SER 66 -1.11649
- 33 LEU 54 LYS 65 -0.59134
- 34 ARG 60 ALA 62 -0.98077
- 35 ALA 61 ASP 63 -0.87637
- 36 PRO 79 GLY 81 -0.51861
- 37 ILE 85 ALA 101 -0.78734
- 38 PHE 89 HIS 98 -0.43388
- 39 ASP 90 LEU 97 -0.73867
- 40 ILE 91 GLY 95 -0.44490
- 41 ASP 92 ASP 94 -0.90391
- 42 ILE 96 ILE 114 -0.35172
- 43 LEU 97 THR 113 -0.51949
- 44 HIS 98 ILE 112 -0.53570
- 45 VAL 99 LYS 111 -0.43375
- 46 SER 100 GLU 109 -0.50142
- 47 ALA 101 LYS 108 -0.47497
- 48 LYS 102 GLY 107 -0.86365
- 49 ASP 103 ASN 105 -0.69759
- 50 LYS 115 SER 117 -0.95193
- 51 LEU 120 GLU 124 -0.37768
- 52 ASN 121 ASP 123 -1.05092
- 53 ASN 121 GLU 124 -0.44961
- 54 GLU 122 GLU 124 -0.97248
- 55 GLU 122 ILE 125 -0.43664
- 56 ASP 123 ILE 125 -1.24993
- 57 ASP 123 GLN 126 -0.48070
- 58 GLU 124 GLN 126 -1.59829
- 59 GLU 124 LYS 127 -0.56090
- 60 ILE 125 LYS 127 -1.07833
- 61 ILE 125 MET 128 -0.36878
- 62 GLN 126 MET 128 -0.98512
- 63 GLN 126 VAL 129 -0.55256
- 64 LYS 127 VAL 129 -1.36710
- 65 LYS 127 ARG 130 -0.62303
- 66 MET 128 ARG 130 -1.02895
- 67 MET 128 ASP 131 -0.48248
- 68 VAL 129 ASP 131 -0.85316
- 69 ARG 130 ALA 132 -0.66091
- 70 ARG 130 GLU 133 -0.36719
- 71 ASP 131 GLU 133 -1.43533
- 72 ASP 131 ALA 134 -0.47143
- 73 ALA 132 ALA 134 -0.92380
- 74 ALA 132 ASN 135 -0.45484
- 75 GLU 133 ASN 135 -0.91404
- 76 ASN 135 GLU 137 -1.42843
- 77 ASN 135 ALA 138 -0.50612
- 78 ALA 136 ALA 138 -1.04271
- 79 ALA 136 ASP 139 -0.51032
- 80 GLU 137 ASP 139 -1.38038
- 81 GLU 137 ARG 140 -0.55412
- 82 ALA 138 ARG 140 -1.40283
- 83 ALA 138 LYS 141 -0.58631
- 84 ASP 139 LYS 141 -1.22133
- 85 ASP 139 PHE 142 -0.50553
- 86 ARG 140 PHE 142 -0.83783
- 87 ARG 140 GLU 143 -0.45747
- 88 LYS 141 GLU 143 -1.36158
- 89 LYS 141 GLU 144 -0.38504
- 90 PHE 142 GLU 144 -0.78068
- 91 PHE 142 LEU 145 -0.34846
- 92 GLU 143 LEU 145 -1.04891
- 93 GLU 143 VAL 146 -0.38222
- 94 GLU 144 VAL 146 -0.95585
- 95 GLU 144 GLN 147 -0.38978
- 96 LEU 145 GLN 147 -1.01313
- 97 LEU 145 THR 148 -0.44137
- 98 VAL 146 THR 148 -0.79710
- 99 VAL 146 ARG 149 -0.48599
-100 GLN 147 ARG 149 -1.15293
-101 GLN 147 ASN 150 -0.45095
-102 THR 148 ASN 150 -0.80306
-103 ARG 149 GLN 151 -0.89170
-104 ARG 149 GLY 152 -0.38075
-105 ASN 150 GLY 152 -0.97293
-106 ASN 150 ASP 153 -0.38306
-107 GLN 151 ASP 153 -1.36543
-108 GLN 151 HIS 154 -0.66693
-109 GLY 152 HIS 154 -2.12301
-110 GLY 152 LEU 155 -0.81385
-111 ASP 153 LEU 155 -1.19885
-112 ASP 153 LEU 156 -0.50090
-113 HIS 154 LEU 156 -0.98821
-114 HIS 154 HIS 157 -0.47576
-115 LEU 155 HIS 157 -0.90047
-116 LEU 155 SER 158 -0.50083
-117 LEU 156 SER 158 -0.95925
-118 LEU 156 THR 159 -0.50789
-119 HIS 157 THR 159 -1.03258
-120 HIS 157 ARG 160 -0.33879
-121 SER 158 ARG 160 -0.76731
-122 SER 158 LYS 161 -0.44956
-123 THR 159 LYS 161 -1.11742
-124 LYS 161 VAL 163 -1.08542
-125 LYS 161 GLU 164 -0.38323
-126 GLN 162 GLU 164 -1.03474
-127 GLN 162 GLU 165 -0.38615
-128 VAL 163 GLU 165 -1.14641
-129 VAL 163 ALA 166 -0.43893
-130 GLU 164 ALA 166 -0.98527
-131 ALA 166 ASP 168 -1.05251
-132 ALA 166 LYS 169 -0.44870
-133 GLY 167 LYS 169 -0.69774
-134 PRO 171 ASP 173 -1.19491
-135 PRO 171 ASP 174 -0.60633
-136 ALA 172 ASP 174 -1.30668
-137 ALA 172 LYS 175 -0.46377
-138 ASP 173 LYS 175 -0.90311
-139 ASP 174 THR 176 -0.72429
-140 LYS 175 ALA 177 -0.78034
-141 LYS 175 ILE 178 -0.36187
-142 THR 176 ILE 178 -0.94398
-143 THR 176 GLU 179 -0.38509
-144 ALA 177 GLU 179 -1.00606
-145 ALA 177 SER 180 -0.57009
-146 ILE 178 SER 180 -1.41012
-147 ILE 178 ALA 181 -0.63477
-148 GLU 179 ALA 181 -1.10739
-149 GLU 179 LEU 182 -0.42766
-150 SER 180 LEU 182 -0.96680
-151 SER 180 THR 183 -0.39223
-152 ALA 181 THR 183 -1.01551
-153 ALA 181 ALA 184 -0.48924
-154 LEU 182 ALA 184 -1.18770
-155 LEU 182 LEU 185 -0.50998
-156 THR 183 LEU 185 -1.12395
-157 THR 183 GLU 186 -0.40557
-158 ALA 184 GLU 186 -1.02156
-159 ALA 184 THR 187 -0.47730
-160 LEU 185 THR 187 -1.18287
-161 LEU 185 ALA 188 -0.49674
-162 GLU 186 ALA 188 -1.09348
-163 GLU 186 LEU 189 -0.36459
-164 THR 187 LEU 189 -1.11148
-165 ALA 188 LYS 190 -0.78402
-166 ASP 193 ALA 195 -1.07290
-167 ASP 193 ALA 196 -0.41135
-168 LYS 194 ALA 196 -1.17199
-169 LYS 194 ILE 197 -0.56783
-170 ALA 195 ILE 197 -1.28745
-171 ALA 195 GLU 198 -0.66245
-172 ALA 196 GLU 198 -1.23613
-173 ALA 196 ALA 199 -0.34554
-174 ILE 197 ALA 199 -0.72848
-175 ILE 197 LYS 200 -0.38923
-176 GLU 198 LYS 200 -1.14497
-177 GLU 198 MET 201 -0.47186
-178 ALA 199 MET 201 -1.14521
-179 ALA 199 GLN 202 -0.55866
-180 LYS 200 GLN 202 -1.96288
-181 LYS 200 GLU 203 -0.54781
-182 MET 201 GLU 203 -0.96626
-183 MET 201 LEU 204 -0.43072
-184 GLN 202 LEU 204 -1.31522
-185 GLN 202 ALA 205 -0.59227
-186 GLU 203 ALA 205 -1.15211
-187 GLU 203 GLN 206 -0.37629
-188 LEU 204 GLN 206 -0.93401
-189 LEU 204 VAL 207 -0.41862
-190 ALA 205 VAL 207 -0.75545
-191 SER 208 LYS 210 -0.86503
-192 SER 208 LEU 211 -0.36049
-193 GLN 209 LEU 211 -0.81062
-194 GLN 209 MET 212 -0.36740
-195 LYS 210 MET 212 -1.23709
-196 LYS 210 GLU 213 -0.48017
-197 LEU 211 GLU 213 -1.17915
-198 LEU 211 ILE 214 -0.58513
-199 MET 212 ILE 214 -1.09527
-200 MET 212 ALA 215 -0.52116
-201 GLU 213 ALA 215 -0.97777
-Helix 1 121 132
-Helix 2 135 151
-Helix 3 152 162
-Helix 4 174 190
-Helix 5 193 208
-Helix 6 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 31 36 91 86
-antiparallel beta 4 46 52 73 67
-antiparallel beta 5 95 99 114 110
-antiparallel beta 6 99 102 109 106
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 32 37 92 87
- beta 47 53 74 68
- beta 96 100 115 111
- beta 100 103 110 107
- helix 122 133
- helix 136 152
- helix 153 163
- helix 175 191
- helix 194 209
- helix 210 216
- roznica 0.362128593336825 1
- roznica 0.362072889657927 1
- roznica 0.362030485045141 1
- roznica 0.362004788150966 1
- roznica 0.361999205543674 1
- roznica 0.362017101397251 1
- roznica 0.362061759295294 1
- roznica 0.362136346626176 1
- roznica 0.362243881889757 1
- roznica 0.362387205262852 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 ILE 14 VAL 20
- 37 ILE 14 MET 21
- 38 ILE 14 ILE 51
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 GLY 19 ALA 61
- 54 VAL 20 LYS 59
- 55 VAL 20 ARG 60
- 56 THR 23 ILE 25
- 57 ALA 26 ASN 28
- 58 LYS 27 THR 29
- 59 THR 30 PRO 32
- 60 ILE 31 ILE 91
- 61 ILE 31 ASP 92
- 62 PRO 32 ASP 90
- 63 PRO 32 ILE 91
- 64 PRO 32 ASP 92
- 65 THR 33 PHE 89
- 66 THR 33 ASP 90
- 67 LYS 34 THR 88
- 68 LYS 34 PHE 89
- 69 HIS 35 VAL 87
- 70 HIS 35 THR 88
- 71 SER 36 GLU 86
- 72 SER 36 VAL 87
- 73 GLN 37 GLU 86
- 74 VAL 38 ASN 218
- 75 PHE 39 PRO 83
- 76 PHE 39 GLN 84
- 77 PHE 39 ASN 218
- 78 PHE 39 ARG 219
- 79 PHE 39 LEU 220
- 80 SER 40 ARG 80
- 81 SER 40 GLY 81
- 82 SER 40 MET 82
- 83 SER 40 PRO 83
- 84 SER 40 ARG 219
- 85 SER 40 LEU 220
- 86 THR 41 GLU 43
- 87 THR 41 ARG 80
- 88 THR 41 LEU 220
- 89 THR 41 LEU 221
- 90 ALA 42 ARG 80
- 91 GLU 43 ASN 45
- 92 GLU 43 PRO 79
- 93 GLU 43 ARG 80
- 94 ASP 44 GLN 46
- 95 ASP 44 PRO 77
- 96 ASP 44 ALA 78
- 97 ASP 44 PRO 79
- 98 ASN 45 SER 47
- 99 ASN 45 PRO 77
-100 GLN 46 ALA 48
-101 SER 47 ASP 73
-102 SER 47 GLY 74
-103 ALA 48 ASN 71
-104 ALA 48 LEU 72
-105 ALA 48 ASP 73
-106 ALA 48 THR 223
-107 VAL 49 PHE 70
-108 VAL 49 ASN 71
-109 VAL 49 LEU 222
-110 VAL 49 THR 223
-111 SER 50 GLN 69
-112 SER 50 PHE 70
-113 SER 50 ASN 71
-114 ILE 51 GLY 68
-115 ILE 51 GLN 69
-116 ILE 51 PHE 70
-117 HIS 52 SER 66
-118 HIS 52 LEU 67
-119 HIS 52 GLY 68
-120 HIS 52 GLN 69
-121 VAL 53 LYS 65
-122 VAL 53 SER 66
-123 VAL 53 LEU 67
-124 LEU 54 ASN 64
-125 LEU 54 LYS 65
-126 LEU 54 SER 66
-127 GLN 55 ASN 64
-128 GLY 56 ARG 58
-129 GLU 57 LYS 59
-130 ARG 58 ARG 60
-131 LYS 59 ALA 61
-132 ARG 60 ALA 62
-133 ARG 60 ASP 63
-134 ALA 61 ASP 63
-135 ALA 62 ASN 64
-136 LYS 65 LEU 67
-137 SER 66 GLY 68
-138 LEU 72 GLY 74
-139 ILE 75 PRO 77
-140 ALA 78 ARG 80
-141 PRO 79 GLY 81
-142 ARG 80 MET 82
-143 GLY 81 PRO 83
-144 ILE 85 ALA 101
-145 ILE 85 LYS 102
-146 GLU 86 SER 100
-147 GLU 86 ALA 101
-148 VAL 87 VAL 99
-149 VAL 87 SER 100
-150 THR 88 HIS 98
-151 THR 88 VAL 99
-152 PHE 89 LEU 97
-153 PHE 89 HIS 98
-154 ASP 90 ILE 96
-155 ASP 90 LEU 97
-156 ILE 91 ALA 93
-157 ILE 91 ASP 94
-158 ILE 91 GLY 95
-159 ILE 91 ILE 96
-160 ILE 91 LEU 97
-161 ASP 92 ASP 94
-162 ASP 92 GLY 95
-163 ALA 93 GLY 95
-164 ASP 94 ILE 96
-165 GLY 95 LYS 115
-166 ILE 96 THR 113
-167 ILE 96 ILE 114
-168 ILE 96 LYS 115
-169 LEU 97 ILE 112
-170 LEU 97 THR 113
-171 HIS 98 LYS 111
-172 HIS 98 ILE 112
-173 HIS 98 THR 113
-174 VAL 99 GLN 110
-175 VAL 99 LYS 111
-176 SER 100 GLU 109
-177 SER 100 GLN 110
-178 ALA 101 LYS 108
-179 ALA 101 GLU 109
-180 LYS 102 LYS 104
-181 LYS 102 ASN 105
-182 LYS 102 SER 106
-183 LYS 102 GLY 107
-184 LYS 102 LYS 108
-185 ASP 103 ASN 105
-186 ASP 103 SER 106
-187 ASP 103 GLY 107
-188 LYS 104 SER 106
-189 ASN 105 GLY 107
-190 SER 106 LYS 108
-191 ILE 114 ALA 116
-192 ILE 114 SER 117
-193 LYS 115 SER 117
-194 ALA 116 SER 118
-195 LEU 120 GLU 122
-196 LEU 120 ASP 123
-197 LEU 120 GLU 124
-198 ASN 121 ASP 123
-199 ASN 121 GLU 124
-200 ASN 121 ILE 125
-201 GLU 122 GLU 124
-202 GLU 122 ILE 125
-203 ASP 123 ILE 125
-204 ASP 123 GLN 126
-205 GLU 124 GLN 126
-206 GLU 124 LYS 127
-207 ILE 125 LYS 127
-208 ILE 125 MET 128
-209 GLN 126 MET 128
-210 GLN 126 VAL 129
-211 GLN 126 ARG 130
-212 LYS 127 VAL 129
-213 LYS 127 ARG 130
-214 LYS 127 ASP 131
-215 MET 128 ARG 130
-216 MET 128 ASP 131
-217 VAL 129 ASP 131
-218 VAL 129 ALA 132
-219 ARG 130 ALA 132
-220 ARG 130 GLU 133
-221 ASP 131 GLU 133
-222 ASP 131 ALA 134
-223 ASP 131 ASN 135
-224 ALA 132 ALA 134
-225 ALA 132 ASN 135
-226 GLU 133 ASN 135
-227 ALA 134 ALA 136
-228 ASN 135 GLU 137
-229 ASN 135 ALA 138
-230 ASN 135 ASP 139
-231 ALA 136 ALA 138
-232 ALA 136 ASP 139
-233 ALA 136 ARG 140
-234 GLU 137 ASP 139
-235 GLU 137 ARG 140
-236 ALA 138 ARG 140
-237 ALA 138 LYS 141
-238 ALA 138 PHE 142
-239 ASP 139 LYS 141
-240 ASP 139 PHE 142
-241 ASP 139 GLU 143
-242 ARG 140 PHE 142
-243 ARG 140 GLU 143
-244 LYS 141 GLU 143
-245 LYS 141 GLU 144
-246 PHE 142 GLU 144
-247 PHE 142 LEU 145
-248 GLU 143 LEU 145
-249 GLU 143 VAL 146
-250 GLU 144 VAL 146
-251 GLU 144 GLN 147
-252 LEU 145 GLN 147
-253 LEU 145 THR 148
-254 LEU 145 ARG 149
-255 VAL 146 THR 148
-256 VAL 146 ARG 149
-257 VAL 146 ASN 150
-258 GLN 147 ARG 149
-259 GLN 147 ASN 150
-260 THR 148 ASN 150
-261 THR 148 GLN 151
-262 ARG 149 GLN 151
-263 ARG 149 GLY 152
-264 ASN 150 GLY 152
-265 ASN 150 ASP 153
-266 GLN 151 ASP 153
-267 GLN 151 HIS 154
-268 GLN 151 LEU 155
-269 GLY 152 HIS 154
-270 GLY 152 LEU 155
-271 GLY 152 LEU 156
-272 ASP 153 LEU 155
-273 ASP 153 LEU 156
-274 ASP 153 HIS 157
-275 HIS 154 LEU 156
-276 HIS 154 HIS 157
-277 HIS 154 SER 158
-278 LEU 155 HIS 157
-279 LEU 155 SER 158
-280 LEU 155 THR 159
-281 LEU 156 SER 158
-282 LEU 156 THR 159
-283 HIS 157 THR 159
-284 HIS 157 ARG 160
-285 SER 158 ARG 160
-286 SER 158 LYS 161
-287 THR 159 LYS 161
-288 THR 159 GLN 162
-289 ARG 160 GLN 162
-290 ARG 160 VAL 163
-291 LYS 161 VAL 163
-292 LYS 161 GLU 164
-293 GLN 162 GLU 164
-294 GLN 162 GLU 165
-295 VAL 163 GLU 165
-296 VAL 163 ALA 166
-297 GLU 164 ALA 166
-298 GLU 165 GLY 167
-299 ALA 166 ASP 168
-300 ALA 166 LYS 169
-301 GLY 167 LYS 169
-302 ASP 168 LEU 170
-303 LEU 170 ALA 172
-304 LEU 170 ASP 173
-305 LEU 170 ASP 174
-306 PRO 171 ASP 173
-307 PRO 171 ASP 174
-308 PRO 171 LYS 175
-309 ALA 172 ASP 174
-310 ALA 172 LYS 175
-311 ASP 173 LYS 175
-312 ASP 173 THR 176
-313 ASP 174 THR 176
-314 ASP 174 ALA 177
-315 LYS 175 ALA 177
-316 LYS 175 ILE 178
-317 THR 176 ILE 178
-318 THR 176 GLU 179
-319 ALA 177 GLU 179
-320 ALA 177 SER 180
-321 ALA 177 ALA 181
-322 ILE 178 SER 180
-323 ILE 178 ALA 181
-324 ILE 178 LEU 182
-325 GLU 179 ALA 181
-326 GLU 179 LEU 182
-327 SER 180 LEU 182
-328 SER 180 THR 183
-329 ALA 181 THR 183
-330 ALA 181 ALA 184
-331 ALA 181 LEU 185
-332 LEU 182 ALA 184
-333 LEU 182 LEU 185
-334 THR 183 LEU 185
-335 THR 183 GLU 186
-336 ALA 184 GLU 186
-337 ALA 184 THR 187
-338 ALA 184 ALA 188
-339 LEU 185 THR 187
-340 LEU 185 ALA 188
-341 GLU 186 ALA 188
-342 GLU 186 LEU 189
-343 THR 187 LEU 189
-344 THR 187 LYS 190
-345 ALA 188 LYS 190
-346 LEU 189 GLY 191
-347 GLY 191 ASP 193
-348 GLU 192 LYS 194
-349 ASP 193 ALA 195
-350 ASP 193 ALA 196
-351 LYS 194 ALA 196
-352 LYS 194 ILE 197
-353 LYS 194 GLU 198
-354 ALA 195 ILE 197
-355 ALA 195 GLU 198
-356 ALA 196 GLU 198
-357 ALA 196 ALA 199
-358 ILE 197 ALA 199
-359 ILE 197 LYS 200
-360 ILE 197 MET 201
-361 GLU 198 LYS 200
-362 GLU 198 MET 201
-363 ALA 199 MET 201
-364 ALA 199 GLN 202
-365 LYS 200 GLN 202
-366 LYS 200 GLU 203
-367 MET 201 GLU 203
-368 MET 201 LEU 204
-369 MET 201 ALA 205
-370 GLN 202 LEU 204
-371 GLN 202 ALA 205
-372 GLU 203 ALA 205
-373 GLU 203 GLN 206
-374 LEU 204 GLN 206
-375 LEU 204 VAL 207
-376 ALA 205 VAL 207
-377 ALA 205 SER 208
-378 GLN 206 SER 208
-379 VAL 207 GLN 209
-380 SER 208 LYS 210
-381 SER 208 LEU 211
-382 GLN 209 LEU 211
-383 GLN 209 MET 212
-384 LYS 210 MET 212
-385 LYS 210 GLU 213
-386 LYS 210 ILE 214
-387 LEU 211 GLU 213
-388 LEU 211 ILE 214
-389 LEU 211 ALA 215
-390 MET 212 ILE 214
-391 MET 212 ALA 215
-392 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-
-GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104
-LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -208.366215548992
- VDW energy between peptide-group centers: -395.523250933555
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.58971
- 2 VAL 7 ASN 28 -0.67832
- 3 VAL 7 THR 29 -0.65164
- 4 THR 8 LYS 27 -0.35933
- 5 PRO 9 LYS 27 -0.44281
- 6 LEU 10 ALA 26 -0.46941
- 7 LEU 10 GLN 55 -0.46723
- 8 SER 11 ILE 25 -0.78818
- 9 SER 11 GLN 55 -0.94538
- 10 LEU 12 THR 23 -0.48720
- 11 LEU 12 LEU 24 -0.43953
- 12 LEU 12 LEU 54 -0.53950
- 13 GLY 13 VAL 53 -0.43725
- 14 ILE 14 MET 21 -0.32721
- 15 GLU 15 GLY 19 -0.65282
- 16 GLU 15 VAL 20 -1.10831
- 17 THR 16 GLY 18 -1.70867
- 18 GLY 19 ARG 60 -0.64403
- 19 VAL 20 LYS 59 -0.45388
- 20 VAL 20 ARG 60 -0.69651
- 21 PRO 32 ILE 91 -0.45777
- 22 THR 33 ASP 90 -0.49096
- 23 LYS 34 THR 88 -0.31574
- 24 LYS 34 PHE 89 -0.45257
- 25 HIS 35 THR 88 -0.50507
- 26 SER 36 VAL 87 -0.49315
- 27 PHE 39 ARG 219 -0.90213
- 28 THR 41 ARG 80 -0.33483
- 29 GLU 43 ASN 45 -0.71127
- 30 GLU 43 PRO 79 -0.42879
- 31 ASP 44 ALA 78 -0.30890
- 32 SER 47 ASP 73 -0.33763
- 33 SER 47 GLY 74 -0.34096
- 34 ALA 48 LEU 72 -0.35732
- 35 VAL 49 ASN 71 -0.31640
- 36 VAL 49 THR 223 -0.69046
- 37 SER 50 PHE 70 -0.77835
- 38 ILE 51 GLN 69 -0.78659
- 39 HIS 52 GLY 68 -0.70540
- 40 VAL 53 SER 66 -1.12338
- 41 LEU 54 ASN 64 -0.39864
- 42 LEU 54 LYS 65 -0.59384
- 43 ARG 60 ALA 62 -0.98676
- 44 ALA 61 ASP 63 -0.87784
- 45 PRO 79 GLY 81 -0.51403
- 46 ILE 85 ALA 101 -0.77164
- 47 PHE 89 HIS 98 -0.43879
- 48 ASP 90 LEU 97 -0.72989
- 49 ILE 91 GLY 95 -0.44386
- 50 ILE 91 ILE 96 -0.42259
- 51 ASP 92 ASP 94 -0.91008
- 52 ILE 96 ILE 114 -0.35180
- 53 LEU 97 THR 113 -0.51228
- 54 HIS 98 ILE 112 -0.54183
- 55 VAL 99 LYS 111 -0.43455
- 56 SER 100 GLU 109 -0.49327
- 57 SER 100 GLN 110 -0.42217
- 58 ALA 101 LYS 108 -0.46445
- 59 LYS 102 GLY 107 -0.83518
- 60 LYS 102 LYS 108 -0.34128
- 61 ASP 103 ASN 105 -0.70080
- 62 LYS 115 SER 117 -0.95862
- 63 LEU 120 GLU 124 -0.38309
- 64 ASN 121 ASP 123 -1.07719
- 65 ASN 121 GLU 124 -0.47120
- 66 GLU 122 GLU 124 -1.04172
- 67 GLU 122 ILE 125 -0.44060
- 68 ASP 123 ILE 125 -1.18458
- 69 ASP 123 GLN 126 -0.46704
- 70 GLU 124 GLN 126 -1.59628
- 71 GLU 124 LYS 127 -0.55771
- 72 ILE 125 LYS 127 -1.13166
- 73 ILE 125 MET 128 -0.37794
- 74 GLN 126 MET 128 -1.03413
- 75 GLN 126 VAL 129 -0.57626
- 76 LYS 127 VAL 129 -1.45973
- 77 LYS 127 ARG 130 -0.62420
- 78 MET 128 ARG 130 -0.99827
- 79 MET 128 ASP 131 -0.47519
- 80 VAL 129 ASP 131 -0.87605
- 81 ARG 130 ALA 132 -0.63642
- 82 ARG 130 GLU 133 -0.35591
- 83 ASP 131 GLU 133 -1.45963
- 84 ASP 131 ALA 134 -0.47329
- 85 ALA 132 ALA 134 -0.93897
- 86 ALA 132 ASN 135 -0.47334
- 87 GLU 133 ASN 135 -0.96633
- 88 ASN 135 GLU 137 -1.42796
- 89 ASN 135 ALA 138 -0.50405
- 90 ALA 136 ALA 138 -1.05519
- 91 ALA 136 ASP 139 -0.52321
- 92 GLU 137 ASP 139 -1.45756
- 93 GLU 137 ARG 140 -0.57078
- 94 ALA 138 ARG 140 -1.37323
- 95 ALA 138 LYS 141 -0.58570
- 96 ASP 139 LYS 141 -1.22129
- 97 ASP 139 PHE 142 -0.47852
- 98 ARG 140 PHE 142 -0.79274
- 99 ARG 140 GLU 143 -0.45198
-100 LYS 141 GLU 143 -1.40009
-101 LYS 141 GLU 144 -0.39105
-102 PHE 142 GLU 144 -0.79941
-103 PHE 142 LEU 145 -0.35810
-104 GLU 143 LEU 145 -1.09659
-105 GLU 143 VAL 146 -0.38732
-106 GLU 144 VAL 146 -0.92932
-107 GLU 144 GLN 147 -0.38489
-108 LEU 145 GLN 147 -1.02392
-109 LEU 145 THR 148 -0.42931
-110 VAL 146 THR 148 -0.77799
-111 VAL 146 ARG 149 -0.48267
-112 GLN 147 ARG 149 -1.19992
-113 GLN 147 ASN 150 -0.45600
-114 THR 148 ASN 150 -0.81676
-115 ARG 149 GLN 151 -0.92736
-116 ARG 149 GLY 152 -0.39113
-117 ASN 150 GLY 152 -0.98821
-118 ASN 150 ASP 153 -0.38369
-119 GLN 151 ASP 153 -1.35236
-120 GLN 151 HIS 154 -0.66524
-121 GLY 152 HIS 154 -2.11850
-122 GLY 152 LEU 155 -0.81435
-123 ASP 153 LEU 155 -1.20074
-124 ASP 153 LEU 156 -0.50271
-125 HIS 154 LEU 156 -0.98804
-126 HIS 154 HIS 157 -0.47391
-127 LEU 155 HIS 157 -0.89292
-128 LEU 155 SER 158 -0.50127
-129 LEU 156 SER 158 -0.97014
-130 LEU 156 THR 159 -0.51433
-131 HIS 157 THR 159 -1.03385
-132 HIS 157 ARG 160 -0.32074
-133 SER 158 ARG 160 -0.73749
-134 SER 158 LYS 161 -0.44374
-135 THR 159 LYS 161 -1.13859
-136 ARG 160 GLN 162 -0.51597
-137 LYS 161 VAL 163 -1.07799
-138 LYS 161 GLU 164 -0.37471
-139 GLN 162 GLU 164 -1.01486
-140 GLN 162 GLU 165 -0.37342
-141 VAL 163 GLU 165 -1.15584
-142 VAL 163 ALA 166 -0.44822
-143 GLU 164 ALA 166 -1.04896
-144 ALA 166 ASP 168 -1.04706
-145 ALA 166 LYS 169 -0.44448
-146 GLY 167 LYS 169 -0.69314
-147 PRO 171 ASP 173 -1.19206
-148 PRO 171 ASP 174 -0.60650
-149 ALA 172 ASP 174 -1.30066
-150 ALA 172 LYS 175 -0.46114
-151 ASP 173 LYS 175 -0.89148
-152 ASP 174 THR 176 -0.73754
-153 LYS 175 ALA 177 -0.78236
-154 LYS 175 ILE 178 -0.36201
-155 THR 176 ILE 178 -0.92301
-156 THR 176 GLU 179 -0.38037
-157 ALA 177 GLU 179 -1.00214
-158 ALA 177 SER 180 -0.56737
-159 ILE 178 SER 180 -1.39929
-160 ILE 178 ALA 181 -0.63483
-161 GLU 179 ALA 181 -1.09399
-162 GLU 179 LEU 182 -0.42488
-163 SER 180 LEU 182 -0.96508
-164 SER 180 THR 183 -0.39138
-165 ALA 181 THR 183 -1.01040
-166 ALA 181 ALA 184 -0.48585
-167 LEU 182 ALA 184 -1.18124
-168 LEU 182 LEU 185 -0.51024
-169 THR 183 LEU 185 -1.12555
-170 THR 183 GLU 186 -0.40916
-171 ALA 184 GLU 186 -1.02374
-172 ALA 184 THR 187 -0.48026
-173 LEU 185 THR 187 -1.18342
-174 LEU 185 ALA 188 -0.49725
-175 GLU 186 ALA 188 -1.08216
-176 GLU 186 LEU 189 -0.36607
-177 THR 187 LEU 189 -1.11646
-178 ALA 188 LYS 190 -0.78499
-179 ASP 193 ALA 195 -1.06869
-180 ASP 193 ALA 196 -0.41198
-181 LYS 194 ALA 196 -1.16557
-182 LYS 194 ILE 197 -0.57171
-183 ALA 195 ILE 197 -1.29271
-184 ALA 195 GLU 198 -0.66801
-185 ALA 196 GLU 198 -1.23987
-186 ALA 196 ALA 199 -0.34140
-187 ILE 197 ALA 199 -0.71351
-188 ILE 197 LYS 200 -0.38220
-189 GLU 198 LYS 200 -1.13622
-190 GLU 198 MET 201 -0.46510
-191 ALA 199 MET 201 -1.11917
-192 ALA 199 GLN 202 -0.56511
-193 LYS 200 GLN 202 -1.98793
-194 LYS 200 GLU 203 -0.55978
-195 MET 201 GLU 203 -0.97314
-196 MET 201 LEU 204 -0.43462
-197 GLN 202 LEU 204 -1.29519
-198 GLN 202 ALA 205 -0.59066
-199 GLU 203 ALA 205 -1.16253
-200 GLU 203 GLN 206 -0.37329
-201 LEU 204 GLN 206 -0.93027
-202 LEU 204 VAL 207 -0.41978
-203 ALA 205 VAL 207 -0.75589
-204 SER 208 LYS 210 -0.86650
-205 SER 208 LEU 211 -0.35475
-206 GLN 209 LEU 211 -0.79459
-207 GLN 209 MET 212 -0.36474
-208 LYS 210 MET 212 -1.26450
-209 LYS 210 GLU 213 -0.48190
-210 LEU 211 GLU 213 -1.17801
-211 LEU 211 ILE 214 -0.59060
-212 MET 212 ILE 214 -1.11401
-213 MET 212 ALA 215 -0.52369
-214 GLU 213 ALA 215 -0.97190
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.58971
- 2 VAL 7 ASN 28 -0.67832
- 3 PRO 9 LYS 27 -0.44281
- 4 LEU 10 ALA 26 -0.46941
- 5 SER 11 ILE 25 -0.78818
- 6 SER 11 GLN 55 -0.94538
- 7 LEU 12 THR 23 -0.48720
- 8 LEU 12 LEU 54 -0.53950
- 9 GLY 13 VAL 53 -0.43725
- 10 ILE 14 MET 21 -0.32721
- 11 GLU 15 VAL 20 -1.10831
- 12 THR 16 GLY 18 -1.70867
- 13 VAL 20 ARG 60 -0.69651
- 14 PRO 32 ILE 91 -0.45777
- 15 THR 33 ASP 90 -0.49096
- 16 LYS 34 PHE 89 -0.45257
- 17 HIS 35 THR 88 -0.50507
- 18 SER 36 VAL 87 -0.49315
- 19 PHE 39 ARG 219 -0.90213
- 20 THR 41 ARG 80 -0.33483
- 21 GLU 43 ASN 45 -0.71127
- 22 GLU 43 PRO 79 -0.42879
- 23 ASP 44 ALA 78 -0.30890
- 24 SER 47 GLY 74 -0.34096
- 25 ALA 48 LEU 72 -0.35732
- 26 VAL 49 ASN 71 -0.31640
- 27 VAL 49 THR 223 -0.69046
- 28 SER 50 PHE 70 -0.77835
- 29 ILE 51 GLN 69 -0.78659
- 30 HIS 52 GLY 68 -0.70540
- 31 VAL 53 SER 66 -1.12338
- 32 LEU 54 LYS 65 -0.59384
- 33 ARG 60 ALA 62 -0.98676
- 34 ALA 61 ASP 63 -0.87784
- 35 PRO 79 GLY 81 -0.51403
- 36 ILE 85 ALA 101 -0.77164
- 37 PHE 89 HIS 98 -0.43879
- 38 ASP 90 LEU 97 -0.72989
- 39 ILE 91 GLY 95 -0.44386
- 40 ASP 92 ASP 94 -0.91008
- 41 ILE 96 ILE 114 -0.35180
- 42 LEU 97 THR 113 -0.51228
- 43 HIS 98 ILE 112 -0.54183
- 44 VAL 99 LYS 111 -0.43455
- 45 SER 100 GLU 109 -0.49327
- 46 ALA 101 LYS 108 -0.46445
- 47 LYS 102 GLY 107 -0.83518
- 48 ASP 103 ASN 105 -0.70080
- 49 LYS 115 SER 117 -0.95862
- 50 LEU 120 GLU 124 -0.38309
- 51 ASN 121 ASP 123 -1.07719
- 52 ASN 121 GLU 124 -0.47120
- 53 GLU 122 GLU 124 -1.04172
- 54 GLU 122 ILE 125 -0.44060
- 55 ASP 123 ILE 125 -1.18458
- 56 ASP 123 GLN 126 -0.46704
- 57 GLU 124 GLN 126 -1.59628
- 58 GLU 124 LYS 127 -0.55771
- 59 ILE 125 LYS 127 -1.13166
- 60 ILE 125 MET 128 -0.37794
- 61 GLN 126 MET 128 -1.03413
- 62 GLN 126 VAL 129 -0.57626
- 63 LYS 127 VAL 129 -1.45973
- 64 LYS 127 ARG 130 -0.62420
- 65 MET 128 ARG 130 -0.99827
- 66 MET 128 ASP 131 -0.47519
- 67 VAL 129 ASP 131 -0.87605
- 68 ARG 130 ALA 132 -0.63642
- 69 ARG 130 GLU 133 -0.35591
- 70 ASP 131 GLU 133 -1.45963
- 71 ASP 131 ALA 134 -0.47329
- 72 ALA 132 ALA 134 -0.93897
- 73 ALA 132 ASN 135 -0.47334
- 74 GLU 133 ASN 135 -0.96633
- 75 ASN 135 GLU 137 -1.42796
- 76 ASN 135 ALA 138 -0.50405
- 77 ALA 136 ALA 138 -1.05519
- 78 ALA 136 ASP 139 -0.52321
- 79 GLU 137 ASP 139 -1.45756
- 80 GLU 137 ARG 140 -0.57078
- 81 ALA 138 ARG 140 -1.37323
- 82 ALA 138 LYS 141 -0.58570
- 83 ASP 139 LYS 141 -1.22129
- 84 ASP 139 PHE 142 -0.47852
- 85 ARG 140 PHE 142 -0.79274
- 86 ARG 140 GLU 143 -0.45198
- 87 LYS 141 GLU 143 -1.40009
- 88 LYS 141 GLU 144 -0.39105
- 89 PHE 142 GLU 144 -0.79941
- 90 PHE 142 LEU 145 -0.35810
- 91 GLU 143 LEU 145 -1.09659
- 92 GLU 143 VAL 146 -0.38732
- 93 GLU 144 VAL 146 -0.92932
- 94 GLU 144 GLN 147 -0.38489
- 95 LEU 145 GLN 147 -1.02392
- 96 LEU 145 THR 148 -0.42931
- 97 VAL 146 THR 148 -0.77799
- 98 VAL 146 ARG 149 -0.48267
- 99 GLN 147 ARG 149 -1.19992
-100 GLN 147 ASN 150 -0.45600
-101 THR 148 ASN 150 -0.81676
-102 ARG 149 GLN 151 -0.92736
-103 ARG 149 GLY 152 -0.39113
-104 ASN 150 GLY 152 -0.98821
-105 ASN 150 ASP 153 -0.38369
-106 GLN 151 ASP 153 -1.35236
-107 GLN 151 HIS 154 -0.66524
-108 GLY 152 HIS 154 -2.11850
-109 GLY 152 LEU 155 -0.81435
-110 ASP 153 LEU 155 -1.20074
-111 ASP 153 LEU 156 -0.50271
-112 HIS 154 LEU 156 -0.98804
-113 HIS 154 HIS 157 -0.47391
-114 LEU 155 HIS 157 -0.89292
-115 LEU 155 SER 158 -0.50127
-116 LEU 156 SER 158 -0.97014
-117 LEU 156 THR 159 -0.51433
-118 HIS 157 THR 159 -1.03385
-119 HIS 157 ARG 160 -0.32074
-120 SER 158 ARG 160 -0.73749
-121 SER 158 LYS 161 -0.44374
-122 THR 159 LYS 161 -1.13859
-123 ARG 160 GLN 162 -0.51597
-124 LYS 161 VAL 163 -1.07799
-125 LYS 161 GLU 164 -0.37471
-126 GLN 162 GLU 164 -1.01486
-127 GLN 162 GLU 165 -0.37342
-128 VAL 163 GLU 165 -1.15584
-129 VAL 163 ALA 166 -0.44822
-130 GLU 164 ALA 166 -1.04896
-131 ALA 166 ASP 168 -1.04706
-132 ALA 166 LYS 169 -0.44448
-133 GLY 167 LYS 169 -0.69314
-134 PRO 171 ASP 173 -1.19206
-135 PRO 171 ASP 174 -0.60650
-136 ALA 172 ASP 174 -1.30066
-137 ALA 172 LYS 175 -0.46114
-138 ASP 173 LYS 175 -0.89148
-139 ASP 174 THR 176 -0.73754
-140 LYS 175 ALA 177 -0.78236
-141 LYS 175 ILE 178 -0.36201
-142 THR 176 ILE 178 -0.92301
-143 THR 176 GLU 179 -0.38037
-144 ALA 177 GLU 179 -1.00214
-145 ALA 177 SER 180 -0.56737
-146 ILE 178 SER 180 -1.39929
-147 ILE 178 ALA 181 -0.63483
-148 GLU 179 ALA 181 -1.09399
-149 GLU 179 LEU 182 -0.42488
-150 SER 180 LEU 182 -0.96508
-151 SER 180 THR 183 -0.39138
-152 ALA 181 THR 183 -1.01040
-153 ALA 181 ALA 184 -0.48585
-154 LEU 182 ALA 184 -1.18124
-155 LEU 182 LEU 185 -0.51024
-156 THR 183 LEU 185 -1.12555
-157 THR 183 GLU 186 -0.40916
-158 ALA 184 GLU 186 -1.02374
-159 ALA 184 THR 187 -0.48026
-160 LEU 185 THR 187 -1.18342
-161 LEU 185 ALA 188 -0.49725
-162 GLU 186 ALA 188 -1.08216
-163 GLU 186 LEU 189 -0.36607
-164 THR 187 LEU 189 -1.11646
-165 ALA 188 LYS 190 -0.78499
-166 ASP 193 ALA 195 -1.06869
-167 ASP 193 ALA 196 -0.41198
-168 LYS 194 ALA 196 -1.16557
-169 LYS 194 ILE 197 -0.57171
-170 ALA 195 ILE 197 -1.29271
-171 ALA 195 GLU 198 -0.66801
-172 ALA 196 GLU 198 -1.23987
-173 ALA 196 ALA 199 -0.34140
-174 ILE 197 ALA 199 -0.71351
-175 ILE 197 LYS 200 -0.38220
-176 GLU 198 LYS 200 -1.13622
-177 GLU 198 MET 201 -0.46510
-178 ALA 199 MET 201 -1.11917
-179 ALA 199 GLN 202 -0.56511
-180 LYS 200 GLN 202 -1.98793
-181 LYS 200 GLU 203 -0.55978
-182 MET 201 GLU 203 -0.97314
-183 MET 201 LEU 204 -0.43462
-184 GLN 202 LEU 204 -1.29519
-185 GLN 202 ALA 205 -0.59066
-186 GLU 203 ALA 205 -1.16253
-187 GLU 203 GLN 206 -0.37329
-188 LEU 204 GLN 206 -0.93027
-189 LEU 204 VAL 207 -0.41978
-190 ALA 205 VAL 207 -0.75589
-191 SER 208 LYS 210 -0.86650
-192 SER 208 LEU 211 -0.35475
-193 GLN 209 LEU 211 -0.79459
-194 GLN 209 MET 212 -0.36474
-195 LYS 210 MET 212 -1.26450
-196 LYS 210 GLU 213 -0.48190
-197 LEU 211 GLU 213 -1.17801
-198 LEU 211 ILE 214 -0.59060
-199 MET 212 ILE 214 -1.11401
-200 MET 212 ALA 215 -0.52369
-201 GLU 213 ALA 215 -0.97190
-Helix 1 121 132
-Helix 2 135 151
-Helix 3 152 162
-Helix 4 174 190
-Helix 5 193 208
-Helix 6 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 10 13 55 52
-antiparallel beta 3 31 36 91 86
-antiparallel beta 4 47 52 72 67
-antiparallel beta 5 95 99 114 110
-antiparallel beta 6 99 102 109 106
- UNRES seq:
- beta 9 12 28 25
- beta 11 14 56 53
- beta 32 37 92 87
- beta 48 53 73 68
- beta 96 100 115 111
- beta 100 103 110 107
- helix 122 133
- helix 136 152
- helix 153 163
- helix 175 191
- helix 194 209
- helix 210 216
- roznica 0.362568365893399 1
- roznica 0.362790362637293 1
- roznica 0.363055359840756 1
- roznica 0.363365262538282 1
- roznica 0.363721705913527 1
- roznica 0.364126048660260 1
- roznica 0.364579370134416 1
- roznica 0.365082471210987 1
- roznica 0.365635878652911 1
- roznica 0.366239852773464 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 ILE 14 VAL 20
- 37 ILE 14 MET 21
- 38 ILE 14 ILE 51
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 GLY 19 ALA 61
- 54 VAL 20 LYS 59
- 55 VAL 20 ARG 60
- 56 THR 23 ILE 25
- 57 ALA 26 ASN 28
- 58 LYS 27 THR 29
- 59 THR 30 PRO 32
- 60 ILE 31 ILE 91
- 61 ILE 31 ASP 92
- 62 PRO 32 ASP 90
- 63 PRO 32 ILE 91
- 64 PRO 32 ASP 92
- 65 THR 33 PHE 89
- 66 THR 33 ASP 90
- 67 LYS 34 THR 88
- 68 LYS 34 PHE 89
- 69 HIS 35 VAL 87
- 70 HIS 35 THR 88
- 71 SER 36 GLU 86
- 72 SER 36 VAL 87
- 73 GLN 37 GLU 86
- 74 VAL 38 ASN 218
- 75 PHE 39 PRO 83
- 76 PHE 39 GLN 84
- 77 PHE 39 ASN 218
- 78 PHE 39 ARG 219
- 79 PHE 39 LEU 220
- 80 SER 40 ARG 80
- 81 SER 40 GLY 81
- 82 SER 40 MET 82
- 83 SER 40 PRO 83
- 84 SER 40 ARG 219
- 85 SER 40 LEU 220
- 86 THR 41 GLU 43
- 87 THR 41 ARG 80
- 88 THR 41 LEU 220
- 89 THR 41 LEU 221
- 90 ALA 42 ARG 80
- 91 GLU 43 ASN 45
- 92 GLU 43 PRO 79
- 93 GLU 43 ARG 80
- 94 ASP 44 GLN 46
- 95 ASP 44 PRO 77
- 96 ASP 44 ALA 78
- 97 ASP 44 PRO 79
- 98 ASN 45 SER 47
- 99 ASN 45 PRO 77
-100 GLN 46 ALA 48
-101 SER 47 ASP 73
-102 SER 47 GLY 74
-103 ALA 48 ASN 71
-104 ALA 48 LEU 72
-105 ALA 48 ASP 73
-106 ALA 48 THR 223
-107 VAL 49 PHE 70
-108 VAL 49 ASN 71
-109 VAL 49 LEU 222
-110 VAL 49 THR 223
-111 SER 50 GLN 69
-112 SER 50 PHE 70
-113 SER 50 ASN 71
-114 ILE 51 GLY 68
-115 ILE 51 GLN 69
-116 HIS 52 SER 66
-117 HIS 52 LEU 67
-118 HIS 52 GLY 68
-119 HIS 52 GLN 69
-120 VAL 53 LYS 65
-121 VAL 53 SER 66
-122 VAL 53 LEU 67
-123 LEU 54 ASN 64
-124 LEU 54 LYS 65
-125 LEU 54 SER 66
-126 GLN 55 ASN 64
-127 GLY 56 ARG 58
-128 GLU 57 LYS 59
-129 ARG 58 ARG 60
-130 LYS 59 ALA 61
-131 ARG 60 ALA 62
-132 ARG 60 ASP 63
-133 ALA 61 ASP 63
-134 ALA 62 ASN 64
-135 LYS 65 LEU 67
-136 SER 66 GLY 68
-137 LEU 72 GLY 74
-138 ILE 75 PRO 77
-139 ALA 78 ARG 80
-140 PRO 79 GLY 81
-141 ARG 80 MET 82
-142 GLY 81 PRO 83
-143 ILE 85 ALA 101
-144 ILE 85 LYS 102
-145 ILE 85 ASP 103
-146 GLU 86 SER 100
-147 GLU 86 ALA 101
-148 VAL 87 VAL 99
-149 VAL 87 SER 100
-150 THR 88 HIS 98
-151 THR 88 VAL 99
-152 PHE 89 LEU 97
-153 PHE 89 HIS 98
-154 ASP 90 ILE 96
-155 ASP 90 LEU 97
-156 ILE 91 ALA 93
-157 ILE 91 ASP 94
-158 ILE 91 GLY 95
-159 ILE 91 ILE 96
-160 ILE 91 LEU 97
-161 ASP 92 ASP 94
-162 ASP 92 GLY 95
-163 ALA 93 GLY 95
-164 ASP 94 ILE 96
-165 GLY 95 LYS 115
-166 ILE 96 THR 113
-167 ILE 96 ILE 114
-168 ILE 96 LYS 115
-169 LEU 97 ILE 112
-170 LEU 97 THR 113
-171 HIS 98 LYS 111
-172 HIS 98 ILE 112
-173 HIS 98 THR 113
-174 VAL 99 GLN 110
-175 VAL 99 LYS 111
-176 SER 100 GLU 109
-177 SER 100 GLN 110
-178 ALA 101 LYS 108
-179 ALA 101 GLU 109
-180 LYS 102 LYS 104
-181 LYS 102 ASN 105
-182 LYS 102 SER 106
-183 LYS 102 GLY 107
-184 LYS 102 LYS 108
-185 ASP 103 ASN 105
-186 ASP 103 SER 106
-187 ASP 103 GLY 107
-188 LYS 104 SER 106
-189 ASN 105 GLY 107
-190 SER 106 LYS 108
-191 ILE 114 ALA 116
-192 ILE 114 SER 117
-193 LYS 115 SER 117
-194 ALA 116 SER 118
-195 LEU 120 GLU 122
-196 LEU 120 ASP 123
-197 LEU 120 GLU 124
-198 ASN 121 ASP 123
-199 ASN 121 GLU 124
-200 ASN 121 ILE 125
-201 GLU 122 GLU 124
-202 GLU 122 ILE 125
-203 ASP 123 ILE 125
-204 ASP 123 GLN 126
-205 GLU 124 GLN 126
-206 GLU 124 LYS 127
-207 ILE 125 LYS 127
-208 ILE 125 MET 128
-209 GLN 126 MET 128
-210 GLN 126 VAL 129
-211 GLN 126 ARG 130
-212 LYS 127 VAL 129
-213 LYS 127 ARG 130
-214 LYS 127 ASP 131
-215 MET 128 ARG 130
-216 MET 128 ASP 131
-217 VAL 129 ASP 131
-218 VAL 129 ALA 132
-219 ARG 130 ALA 132
-220 ARG 130 GLU 133
-221 ASP 131 GLU 133
-222 ASP 131 ALA 134
-223 ASP 131 ASN 135
-224 ALA 132 ALA 134
-225 ALA 132 ASN 135
-226 GLU 133 ASN 135
-227 ALA 134 ALA 136
-228 ASN 135 GLU 137
-229 ASN 135 ALA 138
-230 ALA 136 ALA 138
-231 ALA 136 ASP 139
-232 ALA 136 ARG 140
-233 GLU 137 ASP 139
-234 GLU 137 ARG 140
-235 ALA 138 ARG 140
-236 ALA 138 LYS 141
-237 ALA 138 PHE 142
-238 ASP 139 LYS 141
-239 ASP 139 PHE 142
-240 ASP 139 GLU 143
-241 ARG 140 PHE 142
-242 ARG 140 GLU 143
-243 LYS 141 GLU 143
-244 LYS 141 GLU 144
-245 PHE 142 GLU 144
-246 PHE 142 LEU 145
-247 GLU 143 LEU 145
-248 GLU 143 VAL 146
-249 GLU 144 VAL 146
-250 GLU 144 GLN 147
-251 LEU 145 GLN 147
-252 LEU 145 THR 148
-253 LEU 145 ARG 149
-254 VAL 146 THR 148
-255 VAL 146 ARG 149
-256 VAL 146 ASN 150
-257 GLN 147 ARG 149
-258 GLN 147 ASN 150
-259 THR 148 ASN 150
-260 THR 148 GLN 151
-261 ARG 149 GLN 151
-262 ARG 149 GLY 152
-263 ASN 150 GLY 152
-264 ASN 150 ASP 153
-265 GLN 151 ASP 153
-266 GLN 151 HIS 154
-267 GLN 151 LEU 155
-268 GLY 152 HIS 154
-269 GLY 152 LEU 155
-270 GLY 152 LEU 156
-271 ASP 153 LEU 155
-272 ASP 153 LEU 156
-273 ASP 153 HIS 157
-274 HIS 154 LEU 156
-275 HIS 154 HIS 157
-276 HIS 154 SER 158
-277 LEU 155 HIS 157
-278 LEU 155 SER 158
-279 LEU 155 THR 159
-280 LEU 156 SER 158
-281 LEU 156 THR 159
-282 HIS 157 THR 159
-283 HIS 157 ARG 160
-284 SER 158 ARG 160
-285 SER 158 LYS 161
-286 THR 159 LYS 161
-287 THR 159 GLN 162
-288 ARG 160 GLN 162
-289 ARG 160 VAL 163
-290 LYS 161 VAL 163
-291 LYS 161 GLU 164
-292 GLN 162 GLU 164
-293 GLN 162 GLU 165
-294 VAL 163 GLU 165
-295 VAL 163 ALA 166
-296 GLU 164 ALA 166
-297 GLU 165 GLY 167
-298 ALA 166 ASP 168
-299 ALA 166 LYS 169
-300 GLY 167 LYS 169
-301 ASP 168 LEU 170
-302 LEU 170 ALA 172
-303 LEU 170 ASP 173
-304 LEU 170 ASP 174
-305 PRO 171 ASP 173
-306 PRO 171 ASP 174
-307 PRO 171 LYS 175
-308 ALA 172 ASP 174
-309 ALA 172 LYS 175
-310 ASP 173 LYS 175
-311 ASP 173 THR 176
-312 ASP 174 THR 176
-313 ASP 174 ALA 177
-314 LYS 175 ALA 177
-315 LYS 175 ILE 178
-316 THR 176 ILE 178
-317 THR 176 GLU 179
-318 ALA 177 GLU 179
-319 ALA 177 SER 180
-320 ALA 177 ALA 181
-321 ILE 178 SER 180
-322 ILE 178 ALA 181
-323 ILE 178 LEU 182
-324 GLU 179 ALA 181
-325 GLU 179 LEU 182
-326 SER 180 LEU 182
-327 SER 180 THR 183
-328 ALA 181 THR 183
-329 ALA 181 ALA 184
-330 ALA 181 LEU 185
-331 LEU 182 ALA 184
-332 LEU 182 LEU 185
-333 THR 183 LEU 185
-334 THR 183 GLU 186
-335 ALA 184 GLU 186
-336 ALA 184 THR 187
-337 ALA 184 ALA 188
-338 LEU 185 THR 187
-339 LEU 185 ALA 188
-340 GLU 186 ALA 188
-341 GLU 186 LEU 189
-342 THR 187 LEU 189
-343 THR 187 LYS 190
-344 ALA 188 LYS 190
-345 LEU 189 GLY 191
-346 GLY 191 ASP 193
-347 GLU 192 LYS 194
-348 ASP 193 ALA 195
-349 ASP 193 ALA 196
-350 LYS 194 ALA 196
-351 LYS 194 ILE 197
-352 LYS 194 GLU 198
-353 ALA 195 ILE 197
-354 ALA 195 GLU 198
-355 ALA 196 GLU 198
-356 ALA 196 ALA 199
-357 ILE 197 ALA 199
-358 ILE 197 LYS 200
-359 GLU 198 LYS 200
-360 GLU 198 MET 201
-361 ALA 199 MET 201
-362 ALA 199 GLN 202
-363 LYS 200 GLN 202
-364 LYS 200 GLU 203
-365 MET 201 GLU 203
-366 MET 201 LEU 204
-367 MET 201 ALA 205
-368 GLN 202 LEU 204
-369 GLN 202 ALA 205
-370 GLU 203 ALA 205
-371 GLU 203 GLN 206
-372 LEU 204 GLN 206
-373 LEU 204 VAL 207
-374 ALA 205 VAL 207
-375 ALA 205 SER 208
-376 GLN 206 SER 208
-377 VAL 207 GLN 209
-378 SER 208 LYS 210
-379 SER 208 LEU 211
-380 GLN 209 LEU 211
-381 GLN 209 MET 212
-382 LYS 210 MET 212
-383 LYS 210 GLU 213
-384 LYS 210 ILE 214
-385 LEU 211 GLU 213
-386 LEU 211 ILE 214
-387 LEU 211 ALA 215
-388 MET 212 ILE 214
-389 MET 212 ALA 215
-390 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-
-GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104
-LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -209.114340259904
- VDW energy between peptide-group centers: -393.826934890054
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.60225
- 2 VAL 7 ASN 28 -0.67114
- 3 VAL 7 THR 29 -0.65397
- 4 THR 8 LYS 27 -0.35459
- 5 PRO 9 LYS 27 -0.43460
- 6 LEU 10 ALA 26 -0.47309
- 7 LEU 10 GLN 55 -0.46887
- 8 SER 11 ILE 25 -0.79428
- 9 SER 11 GLN 55 -0.94601
- 10 LEU 12 THR 23 -0.48828
- 11 LEU 12 LEU 24 -0.42971
- 12 LEU 12 LEU 54 -0.53675
- 13 GLY 13 VAL 53 -0.43531
- 14 ILE 14 MET 21 -0.33513
- 15 GLU 15 GLY 19 -0.65541
- 16 GLU 15 VAL 20 -1.03951
- 17 THR 16 GLY 18 -1.75481
- 18 GLY 19 ARG 60 -0.64761
- 19 VAL 20 LYS 59 -0.46170
- 20 VAL 20 ARG 60 -0.70794
- 21 ALA 26 ASN 28 -0.50071
- 22 PRO 32 ILE 91 -0.44876
- 23 THR 33 ASP 90 -0.49238
- 24 LYS 34 THR 88 -0.31689
- 25 LYS 34 PHE 89 -0.44894
- 26 HIS 35 THR 88 -0.49734
- 27 SER 36 VAL 87 -0.48656
- 28 PHE 39 ARG 219 -0.89499
- 29 THR 41 ARG 80 -0.33485
- 30 GLU 43 ASN 45 -0.67406
- 31 GLU 43 PRO 79 -0.48290
- 32 ASP 44 ALA 78 -0.30652
- 33 SER 47 ASP 73 -0.33234
- 34 SER 47 GLY 74 -0.34835
- 35 ALA 48 LEU 72 -0.36083
- 36 VAL 49 ASN 71 -0.31071
- 37 VAL 49 THR 223 -0.70961
- 38 SER 50 PHE 70 -0.75732
- 39 ILE 51 GLN 69 -0.76983
- 40 HIS 52 GLY 68 -0.70785
- 41 VAL 53 SER 66 -1.12710
- 42 LEU 54 ASN 64 -0.39419
- 43 LEU 54 LYS 65 -0.59720
- 44 ARG 60 ALA 62 -0.99503
- 45 ALA 61 ASP 63 -0.87896
- 46 PRO 79 GLY 81 -0.50780
- 47 ILE 85 ALA 101 -0.74937
- 48 ILE 85 LYS 102 -0.31094
- 49 PHE 89 HIS 98 -0.44561
- 50 ASP 90 LEU 97 -0.71936
- 51 ILE 91 GLY 95 -0.44348
- 52 ILE 91 ILE 96 -0.42664
- 53 ASP 92 ASP 94 -0.92133
- 54 ILE 96 ILE 114 -0.35085
- 55 LEU 97 THR 113 -0.50537
- 56 HIS 98 ILE 112 -0.54929
- 57 VAL 99 LYS 111 -0.43566
- 58 SER 100 GLU 109 -0.48425
- 59 SER 100 GLN 110 -0.42458
- 60 ALA 101 LYS 108 -0.45022
- 61 LYS 102 GLY 107 -0.79909
- 62 LYS 102 LYS 108 -0.33820
- 63 ASP 103 ASN 105 -0.70706
- 64 LYS 115 SER 117 -0.96031
- 65 LEU 120 GLU 124 -0.39278
- 66 ASN 121 ASP 123 -1.11733
- 67 ASN 121 GLU 124 -0.50919
- 68 GLU 122 GLU 124 -1.15171
- 69 GLU 122 ILE 125 -0.44688
- 70 ASP 123 ILE 125 -1.09684
- 71 ASP 123 GLN 126 -0.44584
- 72 GLU 124 GLN 126 -1.57383
- 73 GLU 124 LYS 127 -0.55385
- 74 ILE 125 LYS 127 -1.20996
- 75 ILE 125 MET 128 -0.39180
- 76 GLN 126 MET 128 -1.10654
- 77 GLN 126 VAL 129 -0.61329
- 78 LYS 127 VAL 129 -1.57534
- 79 LYS 127 ARG 130 -0.62317
- 80 MET 128 ARG 130 -0.95555
- 81 MET 128 ASP 131 -0.46700
- 82 VAL 129 ASP 131 -0.91085
- 83 ARG 130 ALA 132 -0.59629
- 84 ARG 130 GLU 133 -0.33706
- 85 ASP 131 GLU 133 -1.47432
- 86 ASP 131 ALA 134 -0.47247
- 87 ALA 132 ALA 134 -0.95729
- 88 ALA 132 ASN 135 -0.50356
- 89 GLU 133 ASN 135 -1.05424
- 90 ASN 135 GLU 137 -1.41413
- 91 ASN 135 ALA 138 -0.49953
- 92 ALA 136 ALA 138 -1.07762
- 93 ALA 136 ASP 139 -0.54185
- 94 GLU 137 ASP 139 -1.57965
- 95 GLU 137 ARG 140 -0.59779
- 96 ALA 138 ARG 140 -1.33934
- 97 ALA 138 LYS 141 -0.58667
- 98 ASP 139 LYS 141 -1.22526
- 99 ASP 139 PHE 142 -0.44294
-100 ARG 140 PHE 142 -0.73331
-101 ARG 140 GLU 143 -0.44343
-102 LYS 141 GLU 143 -1.45410
-103 LYS 141 GLU 144 -0.39897
-104 PHE 142 GLU 144 -0.82311
-105 PHE 142 LEU 145 -0.37188
-106 GLU 143 LEU 145 -1.17978
-107 GLU 143 VAL 146 -0.39685
-108 GLU 144 VAL 146 -0.89646
-109 GLU 144 GLN 147 -0.37930
-110 LEU 145 GLN 147 -1.04361
-111 LEU 145 THR 148 -0.41049
-112 VAL 146 THR 148 -0.74974
-113 VAL 146 ARG 149 -0.47471
-114 GLN 147 ARG 149 -1.25488
-115 GLN 147 ASN 150 -0.46279
-116 THR 148 ASN 150 -0.84343
-117 ARG 149 GLN 151 -0.99156
-118 ARG 149 GLY 152 -0.40881
-119 ASN 150 GLY 152 -1.01069
-120 ASN 150 ASP 153 -0.38186
-121 GLN 151 ASP 153 -1.31953
-122 GLN 151 HIS 154 -0.65626
-123 GLY 152 HIS 154 -2.10987
-124 GLY 152 LEU 155 -0.81233
-125 ASP 153 LEU 155 -1.20284
-126 ASP 153 LEU 156 -0.50592
-127 HIS 154 LEU 156 -0.99065
-128 HIS 154 HIS 157 -0.47222
-129 LEU 155 HIS 157 -0.88404
-130 LEU 155 SER 158 -0.50348
-131 LEU 156 SER 158 -0.99104
-132 LEU 156 THR 159 -0.52627
-133 HIS 157 THR 159 -1.03904
-134 SER 158 ARG 160 -0.69304
-135 SER 158 LYS 161 -0.43233
-136 THR 159 LYS 161 -1.16381
-137 ARG 160 GLN 162 -0.54162
-138 LYS 161 VAL 163 -1.08502
-139 LYS 161 GLU 164 -0.36367
-140 GLN 162 GLU 164 -0.97208
-141 GLN 162 GLU 165 -0.35310
-142 VAL 163 GLU 165 -1.15679
-143 VAL 163 ALA 166 -0.45889
-144 GLU 164 ALA 166 -1.15084
-145 ALA 166 ASP 168 -1.04214
-146 ALA 166 LYS 169 -0.44076
-147 GLY 167 LYS 169 -0.68917
-148 PRO 171 ASP 173 -1.19321
-149 PRO 171 ASP 174 -0.60859
-150 ALA 172 ASP 174 -1.29846
-151 ALA 172 LYS 175 -0.45616
-152 ASP 173 LYS 175 -0.87307
-153 ASP 174 THR 176 -0.75198
-154 LYS 175 ALA 177 -0.78403
-155 LYS 175 ILE 178 -0.36260
-156 THR 176 ILE 178 -0.90034
-157 THR 176 GLU 179 -0.37645
-158 ALA 177 GLU 179 -1.00102
-159 ALA 177 SER 180 -0.56519
-160 ILE 178 SER 180 -1.38997
-161 ILE 178 ALA 181 -0.63665
-162 GLU 179 ALA 181 -1.08105
-163 GLU 179 LEU 182 -0.42113
-164 SER 180 LEU 182 -0.96594
-165 SER 180 THR 183 -0.39049
-166 ALA 181 THR 183 -1.00527
-167 ALA 181 ALA 184 -0.48246
-168 LEU 182 ALA 184 -1.17829
-169 LEU 182 LEU 185 -0.51087
-170 THR 183 LEU 185 -1.12889
-171 THR 183 GLU 186 -0.41351
-172 ALA 184 GLU 186 -1.02790
-173 ALA 184 THR 187 -0.48310
-174 LEU 185 THR 187 -1.18327
-175 LEU 185 ALA 188 -0.49683
-176 GLU 186 ALA 188 -1.06966
-177 GLU 186 LEU 189 -0.36780
-178 THR 187 LEU 189 -1.12518
-179 ALA 188 LYS 190 -0.78752
-180 ASP 193 ALA 195 -1.06354
-181 ASP 193 ALA 196 -0.41176
-182 LYS 194 ALA 196 -1.15229
-183 LYS 194 ILE 197 -0.57617
-184 ALA 195 ILE 197 -1.29661
-185 ALA 195 GLU 198 -0.67666
-186 ALA 196 GLU 198 -1.24758
-187 ALA 196 ALA 199 -0.33688
-188 ILE 197 ALA 199 -0.69258
-189 ILE 197 LYS 200 -0.37272
-190 GLU 198 LYS 200 -1.11927
-191 GLU 198 MET 201 -0.45496
-192 ALA 199 MET 201 -1.09240
-193 ALA 199 GLN 202 -0.57304
-194 LYS 200 GLN 202 -2.01699
-195 LYS 200 GLU 203 -0.57495
-196 MET 201 GLU 203 -0.98395
-197 MET 201 LEU 204 -0.43923
-198 GLN 202 LEU 204 -1.27139
-199 GLN 202 ALA 205 -0.59037
-200 GLU 203 ALA 205 -1.17509
-201 GLU 203 GLN 206 -0.37060
-202 LEU 204 GLN 206 -0.92850
-203 LEU 204 VAL 207 -0.42233
-204 ALA 205 VAL 207 -0.75376
-205 SER 208 LYS 210 -0.86512
-206 SER 208 LEU 211 -0.34744
-207 GLN 209 LEU 211 -0.77714
-208 GLN 209 MET 212 -0.36149
-209 LYS 210 MET 212 -1.29236
-210 LYS 210 GLU 213 -0.48447
-211 LEU 211 GLU 213 -1.17932
-212 LEU 211 ILE 214 -0.59893
-213 MET 212 ILE 214 -1.13808
-214 MET 212 ALA 215 -0.52594
-215 GLU 213 ALA 215 -0.95955
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.60225
- 2 VAL 7 ASN 28 -0.67114
- 3 PRO 9 LYS 27 -0.43460
- 4 LEU 10 ALA 26 -0.47309
- 5 SER 11 ILE 25 -0.79428
- 6 SER 11 GLN 55 -0.94601
- 7 LEU 12 THR 23 -0.48828
- 8 LEU 12 LEU 54 -0.53675
- 9 GLY 13 VAL 53 -0.43531
- 10 ILE 14 MET 21 -0.33513
- 11 GLU 15 VAL 20 -1.03951
- 12 THR 16 GLY 18 -1.75481
- 13 VAL 20 ARG 60 -0.70794
- 14 ALA 26 ASN 28 -0.50071
- 15 PRO 32 ILE 91 -0.44876
- 16 THR 33 ASP 90 -0.49238
- 17 LYS 34 PHE 89 -0.44894
- 18 HIS 35 THR 88 -0.49734
- 19 SER 36 VAL 87 -0.48656
- 20 PHE 39 ARG 219 -0.89499
- 21 THR 41 ARG 80 -0.33485
- 22 GLU 43 ASN 45 -0.67406
- 23 GLU 43 PRO 79 -0.48290
- 24 ASP 44 ALA 78 -0.30652
- 25 SER 47 GLY 74 -0.34835
- 26 ALA 48 LEU 72 -0.36083
- 27 VAL 49 ASN 71 -0.31071
- 28 VAL 49 THR 223 -0.70961
- 29 SER 50 PHE 70 -0.75732
- 30 ILE 51 GLN 69 -0.76983
- 31 HIS 52 GLY 68 -0.70785
- 32 VAL 53 SER 66 -1.12710
- 33 LEU 54 LYS 65 -0.59720
- 34 ARG 60 ALA 62 -0.99503
- 35 ALA 61 ASP 63 -0.87896
- 36 PRO 79 GLY 81 -0.50780
- 37 ILE 85 ALA 101 -0.74937
- 38 PHE 89 HIS 98 -0.44561
- 39 ASP 90 LEU 97 -0.71936
- 40 ILE 91 GLY 95 -0.44348
- 41 ASP 92 ASP 94 -0.92133
- 42 ILE 96 ILE 114 -0.35085
- 43 LEU 97 THR 113 -0.50537
- 44 HIS 98 ILE 112 -0.54929
- 45 VAL 99 LYS 111 -0.43566
- 46 SER 100 GLU 109 -0.48425
- 47 ALA 101 LYS 108 -0.45022
- 48 LYS 102 GLY 107 -0.79909
- 49 ASP 103 ASN 105 -0.70706
- 50 LYS 115 SER 117 -0.96031
- 51 LEU 120 GLU 124 -0.39278
- 52 ASN 121 ASP 123 -1.11733
- 53 ASN 121 GLU 124 -0.50919
- 54 GLU 122 GLU 124 -1.15171
- 55 GLU 122 ILE 125 -0.44688
- 56 ASP 123 ILE 125 -1.09684
- 57 ASP 123 GLN 126 -0.44584
- 58 GLU 124 GLN 126 -1.57383
- 59 GLU 124 LYS 127 -0.55385
- 60 ILE 125 LYS 127 -1.20996
- 61 ILE 125 MET 128 -0.39180
- 62 GLN 126 MET 128 -1.10654
- 63 GLN 126 VAL 129 -0.61329
- 64 LYS 127 VAL 129 -1.57534
- 65 LYS 127 ARG 130 -0.62317
- 66 MET 128 ARG 130 -0.95555
- 67 MET 128 ASP 131 -0.46700
- 68 VAL 129 ASP 131 -0.91085
- 69 ARG 130 ALA 132 -0.59629
- 70 ARG 130 GLU 133 -0.33706
- 71 ASP 131 GLU 133 -1.47432
- 72 ASP 131 ALA 134 -0.47247
- 73 ALA 132 ALA 134 -0.95729
- 74 ALA 132 ASN 135 -0.50356
- 75 GLU 133 ASN 135 -1.05424
- 76 ASN 135 GLU 137 -1.41413
- 77 ASN 135 ALA 138 -0.49953
- 78 ALA 136 ALA 138 -1.07762
- 79 ALA 136 ASP 139 -0.54185
- 80 GLU 137 ASP 139 -1.57965
- 81 GLU 137 ARG 140 -0.59779
- 82 ALA 138 ARG 140 -1.33934
- 83 ALA 138 LYS 141 -0.58667
- 84 ASP 139 LYS 141 -1.22526
- 85 ASP 139 PHE 142 -0.44294
- 86 ARG 140 PHE 142 -0.73331
- 87 ARG 140 GLU 143 -0.44343
- 88 LYS 141 GLU 143 -1.45410
- 89 LYS 141 GLU 144 -0.39897
- 90 PHE 142 GLU 144 -0.82311
- 91 PHE 142 LEU 145 -0.37188
- 92 GLU 143 LEU 145 -1.17978
- 93 GLU 143 VAL 146 -0.39685
- 94 GLU 144 VAL 146 -0.89646
- 95 GLU 144 GLN 147 -0.37930
- 96 LEU 145 GLN 147 -1.04361
- 97 LEU 145 THR 148 -0.41049
- 98 VAL 146 THR 148 -0.74974
- 99 VAL 146 ARG 149 -0.47471
-100 GLN 147 ARG 149 -1.25488
-101 GLN 147 ASN 150 -0.46279
-102 THR 148 ASN 150 -0.84343
-103 ARG 149 GLN 151 -0.99156
-104 ARG 149 GLY 152 -0.40881
-105 ASN 150 GLY 152 -1.01069
-106 ASN 150 ASP 153 -0.38186
-107 GLN 151 ASP 153 -1.31953
-108 GLN 151 HIS 154 -0.65626
-109 GLY 152 HIS 154 -2.10987
-110 GLY 152 LEU 155 -0.81233
-111 ASP 153 LEU 155 -1.20284
-112 ASP 153 LEU 156 -0.50592
-113 HIS 154 LEU 156 -0.99065
-114 HIS 154 HIS 157 -0.47222
-115 LEU 155 HIS 157 -0.88404
-116 LEU 155 SER 158 -0.50348
-117 LEU 156 SER 158 -0.99104
-118 LEU 156 THR 159 -0.52627
-119 HIS 157 THR 159 -1.03904
-120 SER 158 ARG 160 -0.69304
-121 SER 158 LYS 161 -0.43233
-122 THR 159 LYS 161 -1.16381
-123 ARG 160 GLN 162 -0.54162
-124 LYS 161 VAL 163 -1.08502
-125 LYS 161 GLU 164 -0.36367
-126 GLN 162 GLU 164 -0.97208
-127 GLN 162 GLU 165 -0.35310
-128 VAL 163 GLU 165 -1.15679
-129 VAL 163 ALA 166 -0.45889
-130 GLU 164 ALA 166 -1.15084
-131 ALA 166 ASP 168 -1.04214
-132 ALA 166 LYS 169 -0.44076
-133 GLY 167 LYS 169 -0.68917
-134 PRO 171 ASP 173 -1.19321
-135 PRO 171 ASP 174 -0.60859
-136 ALA 172 ASP 174 -1.29846
-137 ALA 172 LYS 175 -0.45616
-138 ASP 173 LYS 175 -0.87307
-139 ASP 174 THR 176 -0.75198
-140 LYS 175 ALA 177 -0.78403
-141 LYS 175 ILE 178 -0.36260
-142 THR 176 ILE 178 -0.90034
-143 THR 176 GLU 179 -0.37645
-144 ALA 177 GLU 179 -1.00102
-145 ALA 177 SER 180 -0.56519
-146 ILE 178 SER 180 -1.38997
-147 ILE 178 ALA 181 -0.63665
-148 GLU 179 ALA 181 -1.08105
-149 GLU 179 LEU 182 -0.42113
-150 SER 180 LEU 182 -0.96594
-151 SER 180 THR 183 -0.39049
-152 ALA 181 THR 183 -1.00527
-153 ALA 181 ALA 184 -0.48246
-154 LEU 182 ALA 184 -1.17829
-155 LEU 182 LEU 185 -0.51087
-156 THR 183 LEU 185 -1.12889
-157 THR 183 GLU 186 -0.41351
-158 ALA 184 GLU 186 -1.02790
-159 ALA 184 THR 187 -0.48310
-160 LEU 185 THR 187 -1.18327
-161 LEU 185 ALA 188 -0.49683
-162 GLU 186 ALA 188 -1.06966
-163 GLU 186 LEU 189 -0.36780
-164 THR 187 LEU 189 -1.12518
-165 ALA 188 LYS 190 -0.78752
-166 ASP 193 ALA 195 -1.06354
-167 ASP 193 ALA 196 -0.41176
-168 LYS 194 ALA 196 -1.15229
-169 LYS 194 ILE 197 -0.57617
-170 ALA 195 ILE 197 -1.29661
-171 ALA 195 GLU 198 -0.67666
-172 ALA 196 GLU 198 -1.24758
-173 ALA 196 ALA 199 -0.33688
-174 ILE 197 ALA 199 -0.69258
-175 ILE 197 LYS 200 -0.37272
-176 GLU 198 LYS 200 -1.11927
-177 GLU 198 MET 201 -0.45496
-178 ALA 199 MET 201 -1.09240
-179 ALA 199 GLN 202 -0.57304
-180 LYS 200 GLN 202 -2.01699
-181 LYS 200 GLU 203 -0.57495
-182 MET 201 GLU 203 -0.98395
-183 MET 201 LEU 204 -0.43923
-184 GLN 202 LEU 204 -1.27139
-185 GLN 202 ALA 205 -0.59037
-186 GLU 203 ALA 205 -1.17509
-187 GLU 203 GLN 206 -0.37060
-188 LEU 204 GLN 206 -0.92850
-189 LEU 204 VAL 207 -0.42233
-190 ALA 205 VAL 207 -0.75376
-191 SER 208 LYS 210 -0.86512
-192 SER 208 LEU 211 -0.34744
-193 GLN 209 LEU 211 -0.77714
-194 GLN 209 MET 212 -0.36149
-195 LYS 210 MET 212 -1.29236
-196 LYS 210 GLU 213 -0.48447
-197 LEU 211 GLU 213 -1.17932
-198 LEU 211 ILE 214 -0.59893
-199 MET 212 ILE 214 -1.13808
-200 MET 212 ALA 215 -0.52594
-201 GLU 213 ALA 215 -0.95955
-Helix 1 121 132
-Helix 2 135 151
-Helix 3 152 160
-Helix 4 174 190
-Helix 5 193 208
-Helix 6 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 10 13 55 52
-antiparallel beta 3 31 36 91 86
-antiparallel beta 4 47 52 72 67
-antiparallel beta 5 95 99 114 110
-antiparallel beta 6 99 102 109 106
- UNRES seq:
- beta 9 12 28 25
- beta 11 14 56 53
- beta 32 37 92 87
- beta 48 53 73 68
- beta 96 100 115 111
- beta 100 103 110 107
- helix 122 133
- helix 136 152
- helix 153 161
- helix 175 191
- helix 194 209
- helix 210 216
- roznica 0.366893160381669 1
- roznica 0.367596807830248 1
- roznica 0.368350330943748 1
- roznica 0.369153056843706 1
- roznica 0.370004123346318 1
- roznica 0.370902499516463 1
- roznica 0.371847007036791 1
- roznica 0.372836341959515 1
- roznica 0.373869096438997 1
- roznica 0.374943780076501 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 ILE 14 VAL 20
- 37 ILE 14 MET 21
- 38 ILE 14 ILE 51
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 GLY 19 ALA 61
- 54 VAL 20 LYS 59
- 55 VAL 20 ARG 60
- 56 THR 23 ILE 25
- 57 ALA 26 ASN 28
- 58 LYS 27 THR 29
- 59 THR 30 PRO 32
- 60 ILE 31 ILE 91
- 61 ILE 31 ASP 92
- 62 PRO 32 ASP 90
- 63 PRO 32 ILE 91
- 64 PRO 32 ASP 92
- 65 THR 33 PHE 89
- 66 THR 33 ASP 90
- 67 LYS 34 THR 88
- 68 LYS 34 PHE 89
- 69 HIS 35 VAL 87
- 70 HIS 35 THR 88
- 71 SER 36 GLU 86
- 72 SER 36 VAL 87
- 73 GLN 37 GLU 86
- 74 VAL 38 ASN 218
- 75 PHE 39 PRO 83
- 76 PHE 39 GLN 84
- 77 PHE 39 ASN 218
- 78 PHE 39 ARG 219
- 79 PHE 39 LEU 220
- 80 SER 40 ARG 80
- 81 SER 40 GLY 81
- 82 SER 40 MET 82
- 83 SER 40 PRO 83
- 84 SER 40 ARG 219
- 85 SER 40 LEU 220
- 86 THR 41 GLU 43
- 87 THR 41 ARG 80
- 88 THR 41 LEU 220
- 89 THR 41 LEU 221
- 90 ALA 42 ARG 80
- 91 GLU 43 ASN 45
- 92 GLU 43 PRO 79
- 93 GLU 43 ARG 80
- 94 ASP 44 GLN 46
- 95 ASP 44 PRO 77
- 96 ASP 44 ALA 78
- 97 ASP 44 PRO 79
- 98 ASN 45 SER 47
- 99 ASN 45 PRO 77
-100 GLN 46 ALA 48
-101 SER 47 ASP 73
-102 SER 47 GLY 74
-103 ALA 48 ASN 71
-104 ALA 48 LEU 72
-105 ALA 48 ASP 73
-106 ALA 48 THR 223
-107 VAL 49 PHE 70
-108 VAL 49 ASN 71
-109 VAL 49 LEU 222
-110 VAL 49 THR 223
-111 SER 50 GLN 69
-112 SER 50 PHE 70
-113 SER 50 ASN 71
-114 ILE 51 GLY 68
-115 ILE 51 GLN 69
-116 HIS 52 SER 66
-117 HIS 52 LEU 67
-118 HIS 52 GLY 68
-119 HIS 52 GLN 69
-120 VAL 53 LYS 65
-121 VAL 53 SER 66
-122 VAL 53 LEU 67
-123 LEU 54 ASN 64
-124 LEU 54 LYS 65
-125 LEU 54 SER 66
-126 GLN 55 ASN 64
-127 GLY 56 ARG 58
-128 GLU 57 LYS 59
-129 ARG 58 ARG 60
-130 LYS 59 ALA 61
-131 ARG 60 ALA 62
-132 ARG 60 ASP 63
-133 ALA 61 ASP 63
-134 ALA 62 ASN 64
-135 LYS 65 LEU 67
-136 SER 66 GLY 68
-137 LEU 72 GLY 74
-138 ILE 75 PRO 77
-139 ALA 78 ARG 80
-140 PRO 79 GLY 81
-141 ARG 80 MET 82
-142 GLY 81 PRO 83
-143 ILE 85 ALA 101
-144 ILE 85 LYS 102
-145 ILE 85 ASP 103
-146 GLU 86 SER 100
-147 GLU 86 ALA 101
-148 VAL 87 VAL 99
-149 VAL 87 SER 100
-150 THR 88 HIS 98
-151 THR 88 VAL 99
-152 PHE 89 LEU 97
-153 PHE 89 HIS 98
-154 ASP 90 ILE 96
-155 ASP 90 LEU 97
-156 ILE 91 ALA 93
-157 ILE 91 ASP 94
-158 ILE 91 GLY 95
-159 ILE 91 ILE 96
-160 ILE 91 LEU 97
-161 ASP 92 ASP 94
-162 ASP 92 GLY 95
-163 ALA 93 GLY 95
-164 ASP 94 ILE 96
-165 GLY 95 LYS 115
-166 ILE 96 THR 113
-167 ILE 96 ILE 114
-168 ILE 96 LYS 115
-169 LEU 97 ILE 112
-170 LEU 97 THR 113
-171 HIS 98 LYS 111
-172 HIS 98 ILE 112
-173 HIS 98 THR 113
-174 VAL 99 GLN 110
-175 VAL 99 LYS 111
-176 SER 100 GLU 109
-177 SER 100 GLN 110
-178 ALA 101 LYS 108
-179 ALA 101 GLU 109
-180 LYS 102 LYS 104
-181 LYS 102 ASN 105
-182 LYS 102 SER 106
-183 LYS 102 GLY 107
-184 LYS 102 LYS 108
-185 ASP 103 ASN 105
-186 ASP 103 SER 106
-187 LYS 104 SER 106
-188 ASN 105 GLY 107
-189 SER 106 LYS 108
-190 ILE 114 ALA 116
-191 ILE 114 SER 117
-192 LYS 115 SER 117
-193 ALA 116 SER 118
-194 LEU 120 GLU 122
-195 LEU 120 ASP 123
-196 LEU 120 GLU 124
-197 ASN 121 ASP 123
-198 ASN 121 GLU 124
-199 ASN 121 ILE 125
-200 GLU 122 GLU 124
-201 GLU 122 ILE 125
-202 ASP 123 ILE 125
-203 ASP 123 GLN 126
-204 GLU 124 GLN 126
-205 GLU 124 LYS 127
-206 ILE 125 LYS 127
-207 ILE 125 MET 128
-208 GLN 126 MET 128
-209 GLN 126 VAL 129
-210 GLN 126 ARG 130
-211 LYS 127 VAL 129
-212 LYS 127 ARG 130
-213 LYS 127 ASP 131
-214 MET 128 ARG 130
-215 MET 128 ASP 131
-216 VAL 129 ASP 131
-217 VAL 129 ALA 132
-218 ARG 130 ALA 132
-219 ARG 130 GLU 133
-220 ASP 131 GLU 133
-221 ASP 131 ALA 134
-222 ASP 131 ASN 135
-223 ALA 132 ALA 134
-224 ALA 132 ASN 135
-225 GLU 133 ASN 135
-226 ALA 134 ALA 136
-227 ASN 135 GLU 137
-228 ASN 135 ALA 138
-229 ALA 136 ALA 138
-230 ALA 136 ASP 139
-231 ALA 136 ARG 140
-232 GLU 137 ASP 139
-233 GLU 137 ARG 140
-234 GLU 137 LYS 141
-235 ALA 138 ARG 140
-236 ALA 138 LYS 141
-237 ALA 138 PHE 142
-238 ASP 139 LYS 141
-239 ASP 139 PHE 142
-240 ASP 139 GLU 143
-241 ARG 140 PHE 142
-242 ARG 140 GLU 143
-243 LYS 141 GLU 143
-244 LYS 141 GLU 144
-245 PHE 142 GLU 144
-246 PHE 142 LEU 145
-247 GLU 143 LEU 145
-248 GLU 143 VAL 146
-249 GLU 144 VAL 146
-250 GLU 144 GLN 147
-251 LEU 145 GLN 147
-252 LEU 145 THR 148
-253 LEU 145 ARG 149
-254 VAL 146 THR 148
-255 VAL 146 ARG 149
-256 VAL 146 ASN 150
-257 GLN 147 ARG 149
-258 GLN 147 ASN 150
-259 THR 148 ASN 150
-260 THR 148 GLN 151
-261 ARG 149 GLN 151
-262 ARG 149 GLY 152
-263 ASN 150 GLY 152
-264 ASN 150 ASP 153
-265 GLN 151 ASP 153
-266 GLN 151 HIS 154
-267 GLN 151 LEU 155
-268 GLY 152 HIS 154
-269 GLY 152 LEU 155
-270 GLY 152 LEU 156
-271 ASP 153 LEU 155
-272 ASP 153 LEU 156
-273 ASP 153 HIS 157
-274 HIS 154 LEU 156
-275 HIS 154 HIS 157
-276 HIS 154 SER 158
-277 LEU 155 HIS 157
-278 LEU 155 SER 158
-279 LEU 155 THR 159
-280 LEU 156 SER 158
-281 LEU 156 THR 159
-282 HIS 157 THR 159
-283 HIS 157 ARG 160
-284 SER 158 ARG 160
-285 SER 158 LYS 161
-286 THR 159 LYS 161
-287 THR 159 GLN 162
-288 ARG 160 GLN 162
-289 ARG 160 VAL 163
-290 LYS 161 VAL 163
-291 LYS 161 GLU 164
-292 GLN 162 GLU 164
-293 GLN 162 GLU 165
-294 VAL 163 GLU 165
-295 VAL 163 ALA 166
-296 GLU 164 ALA 166
-297 GLU 165 GLY 167
-298 ALA 166 ASP 168
-299 ALA 166 LYS 169
-300 GLY 167 LYS 169
-301 ASP 168 LEU 170
-302 LEU 170 ALA 172
-303 LEU 170 ASP 173
-304 LEU 170 ASP 174
-305 PRO 171 ASP 173
-306 PRO 171 ASP 174
-307 PRO 171 LYS 175
-308 ALA 172 ASP 174
-309 ALA 172 LYS 175
-310 ASP 173 LYS 175
-311 ASP 173 THR 176
-312 ASP 174 THR 176
-313 ASP 174 ALA 177
-314 LYS 175 ALA 177
-315 LYS 175 ILE 178
-316 THR 176 ILE 178
-317 THR 176 GLU 179
-318 ALA 177 GLU 179
-319 ALA 177 SER 180
-320 ALA 177 ALA 181
-321 ILE 178 SER 180
-322 ILE 178 ALA 181
-323 ILE 178 LEU 182
-324 GLU 179 ALA 181
-325 GLU 179 LEU 182
-326 SER 180 LEU 182
-327 SER 180 THR 183
-328 ALA 181 THR 183
-329 ALA 181 ALA 184
-330 ALA 181 LEU 185
-331 LEU 182 ALA 184
-332 LEU 182 LEU 185
-333 THR 183 LEU 185
-334 THR 183 GLU 186
-335 ALA 184 GLU 186
-336 ALA 184 THR 187
-337 ALA 184 ALA 188
-338 LEU 185 THR 187
-339 LEU 185 ALA 188
-340 GLU 186 ALA 188
-341 GLU 186 LEU 189
-342 THR 187 LEU 189
-343 THR 187 LYS 190
-344 ALA 188 LYS 190
-345 LEU 189 GLY 191
-346 GLY 191 ASP 193
-347 GLU 192 LYS 194
-348 ASP 193 ALA 195
-349 ASP 193 ALA 196
-350 LYS 194 ALA 196
-351 LYS 194 ILE 197
-352 LYS 194 GLU 198
-353 ALA 195 ILE 197
-354 ALA 195 GLU 198
-355 ALA 196 GLU 198
-356 ALA 196 ALA 199
-357 ILE 197 ALA 199
-358 ILE 197 LYS 200
-359 GLU 198 LYS 200
-360 GLU 198 MET 201
-361 ALA 199 MET 201
-362 ALA 199 GLN 202
-363 LYS 200 GLN 202
-364 LYS 200 GLU 203
-365 MET 201 GLU 203
-366 MET 201 LEU 204
-367 MET 201 ALA 205
-368 GLN 202 LEU 204
-369 GLN 202 ALA 205
-370 GLU 203 ALA 205
-371 GLU 203 GLN 206
-372 LEU 204 GLN 206
-373 LEU 204 VAL 207
-374 ALA 205 VAL 207
-375 ALA 205 SER 208
-376 GLN 206 SER 208
-377 VAL 207 GLN 209
-378 SER 208 LYS 210
-379 SER 208 LEU 211
-380 GLN 209 LEU 211
-381 GLN 209 MET 212
-382 LYS 210 MET 212
-383 LYS 210 GLU 213
-384 LYS 210 ILE 214
-385 LEU 211 GLU 213
-386 LEU 211 ILE 214
-387 LEU 211 ALA 215
-388 MET 212 ILE 214
-389 MET 212 ALA 215
-390 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -210.038702778990
- VDW energy between peptide-group centers: -390.971748298954
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.61267
- 2 VAL 7 ASN 28 -0.66395
- 3 VAL 7 THR 29 -0.65568
- 4 THR 8 LYS 27 -0.34802
- 5 PRO 9 LYS 27 -0.42607
- 6 LEU 10 ALA 26 -0.47769
- 7 LEU 10 GLN 55 -0.47104
- 8 SER 11 ILE 25 -0.79698
- 9 SER 11 GLN 55 -0.94672
- 10 LEU 12 THR 23 -0.48801
- 11 LEU 12 LEU 24 -0.41731
- 12 LEU 12 LEU 54 -0.53559
- 13 GLY 13 VAL 53 -0.43631
- 14 ILE 14 MET 21 -0.34630
- 15 GLU 15 GLY 19 -0.66012
- 16 GLU 15 VAL 20 -0.96682
- 17 THR 16 GLY 18 -1.80509
- 18 GLY 19 ARG 60 -0.65032
- 19 VAL 20 LYS 59 -0.47080
- 20 VAL 20 ARG 60 -0.71538
- 21 ALA 26 ASN 28 -0.51655
- 22 PRO 32 ILE 91 -0.43791
- 23 THR 33 ASP 90 -0.49354
- 24 LYS 34 THR 88 -0.31786
- 25 LYS 34 PHE 89 -0.44460
- 26 HIS 35 THR 88 -0.48691
- 27 SER 36 VAL 87 -0.48107
- 28 PHE 39 ARG 219 -0.88773
- 29 THR 41 ARG 80 -0.33339
- 30 GLU 43 ASN 45 -0.63505
- 31 GLU 43 PRO 79 -0.56035
- 32 ASP 44 ALA 78 -0.30550
- 33 SER 47 ASP 73 -0.32719
- 34 SER 47 GLY 74 -0.35791
- 35 ALA 48 LEU 72 -0.36598
- 36 VAL 49 ASN 71 -0.30325
- 37 VAL 49 THR 223 -0.73399
- 38 SER 50 PHE 70 -0.72927
- 39 ILE 51 GLN 69 -0.75560
- 40 HIS 52 GLY 68 -0.70840
- 41 VAL 53 SER 66 -1.12510
- 42 LEU 54 ASN 64 -0.38943
- 43 LEU 54 LYS 65 -0.60014
- 44 ARG 60 ALA 62 -1.00504
- 45 ALA 61 ASP 63 -0.87877
- 46 PRO 79 GLY 81 -0.50096
- 47 ILE 85 ALA 101 -0.72487
- 48 ILE 85 LYS 102 -0.33511
- 49 PHE 89 HIS 98 -0.45171
- 50 ASP 90 LEU 97 -0.70906
- 51 ILE 91 GLY 95 -0.44439
- 52 ILE 91 ILE 96 -0.43083
- 53 ASP 92 ASP 94 -0.93695
- 54 ILE 96 ILE 114 -0.34808
- 55 LEU 97 THR 113 -0.50052
- 56 HIS 98 ILE 112 -0.55490
- 57 VAL 99 LYS 111 -0.43874
- 58 SER 100 GLU 109 -0.47767
- 59 SER 100 GLN 110 -0.42593
- 60 ALA 101 LYS 108 -0.43304
- 61 LYS 102 GLY 107 -0.76148
- 62 LYS 102 LYS 108 -0.33445
- 63 ASP 103 ASN 105 -0.71630
- 64 LYS 115 SER 117 -0.96003
- 65 LEU 120 GLU 124 -0.40622
- 66 ASN 121 ASP 123 -1.16261
- 67 ASN 121 GLU 124 -0.56303
- 68 GLU 122 GLU 124 -1.30132
- 69 GLU 122 ILE 125 -0.45458
- 70 ASP 123 ILE 125 -1.00193
- 71 ASP 123 GLN 126 -0.41944
- 72 GLU 124 GLN 126 -1.51988
- 73 GLU 124 LYS 127 -0.55140
- 74 ILE 125 LYS 127 -1.30599
- 75 ILE 125 MET 128 -0.40828
- 76 GLN 126 MET 128 -1.19300
- 77 GLN 126 VAL 129 -0.65900
- 78 LYS 127 VAL 129 -1.66488
- 79 LYS 127 ARG 130 -0.61640
- 80 MET 128 ARG 130 -0.90968
- 81 MET 128 ASP 131 -0.45998
- 82 VAL 129 ASP 131 -0.95227
- 83 ARG 130 ALA 132 -0.54770
- 84 ARG 130 GLU 133 -0.31244
- 85 ASP 131 GLU 133 -1.45797
- 86 ASP 131 ALA 134 -0.46678
- 87 ALA 132 ALA 134 -0.97020
- 88 ALA 132 ASN 135 -0.54610
- 89 GLU 133 ASN 135 -1.18748
- 90 ASN 135 GLU 137 -1.37154
- 91 ASN 135 ALA 138 -0.49048
- 92 ALA 136 ALA 138 -1.10323
- 93 ALA 136 ASP 139 -0.56291
- 94 GLU 137 ASP 139 -1.74761
- 95 GLU 137 ARG 140 -0.63420
- 96 ALA 138 ARG 140 -1.30606
- 97 ALA 138 LYS 141 -0.58969
- 98 ASP 139 LYS 141 -1.23117
- 99 ASP 139 PHE 142 -0.40427
-100 ARG 140 PHE 142 -0.67033
-101 ARG 140 GLU 143 -0.43134
-102 LYS 141 GLU 143 -1.50332
-103 LYS 141 GLU 144 -0.40762
-104 PHE 142 GLU 144 -0.84707
-105 PHE 142 LEU 145 -0.38820
-106 GLU 143 LEU 145 -1.29850
-107 GLU 143 VAL 146 -0.41007
-108 GLU 144 VAL 146 -0.85833
-109 GLU 144 GLN 147 -0.37327
-110 LEU 145 GLN 147 -1.06851
-111 LEU 145 THR 148 -0.38724
-112 VAL 146 THR 148 -0.71742
-113 VAL 146 ARG 149 -0.46221
-114 GLN 147 ARG 149 -1.29670
-115 GLN 147 ASN 150 -0.46928
-116 THR 148 ASN 150 -0.87831
-117 THR 148 GLN 151 -0.30059
-118 ARG 149 GLN 151 -1.08664
-119 ARG 149 GLY 152 -0.43321
-120 ASN 150 GLY 152 -1.03566
-121 ASN 150 ASP 153 -0.37758
-122 GLN 151 ASP 153 -1.27586
-123 GLN 151 HIS 154 -0.64157
-124 GLY 152 HIS 154 -2.10267
-125 GLY 152 LEU 155 -0.80835
-126 ASP 153 LEU 155 -1.20486
-127 ASP 153 LEU 156 -0.51005
-128 HIS 154 LEU 156 -0.99499
-129 HIS 154 HIS 157 -0.47100
-130 LEU 155 HIS 157 -0.87627
-131 LEU 155 SER 158 -0.50685
-132 LEU 156 SER 158 -1.01807
-133 LEU 156 THR 159 -0.54237
-134 HIS 157 THR 159 -1.04432
-135 SER 158 ARG 160 -0.64126
-136 SER 158 LYS 161 -0.41538
-137 THR 159 LYS 161 -1.18069
-138 ARG 160 GLN 162 -0.56487
-139 LYS 161 VAL 163 -1.11548
-140 LYS 161 GLU 164 -0.35198
-141 GLN 162 GLU 164 -0.90328
-142 GLN 162 GLU 165 -0.32784
-143 VAL 163 GLU 165 -1.14132
-144 VAL 163 ALA 166 -0.46768
-145 GLU 164 ALA 166 -1.28447
-146 ALA 166 ASP 168 -1.03974
-147 ALA 166 LYS 169 -0.43995
-148 GLY 167 LYS 169 -0.68834
-149 PRO 171 ASP 173 -1.19798
-150 PRO 171 ASP 174 -0.61201
-151 ALA 172 ASP 174 -1.30056
-152 ALA 172 LYS 175 -0.45055
-153 ASP 173 LYS 175 -0.85351
-154 ASP 174 THR 176 -0.76565
-155 LYS 175 ALA 177 -0.78492
-156 LYS 175 ILE 178 -0.36343
-157 THR 176 ILE 178 -0.88278
-158 THR 176 GLU 179 -0.37384
-159 ALA 177 GLU 179 -1.00064
-160 ALA 177 SER 180 -0.56450
-161 ILE 178 SER 180 -1.38906
-162 ILE 178 ALA 181 -0.63944
-163 GLU 179 ALA 181 -1.06836
-164 GLU 179 LEU 182 -0.41685
-165 SER 180 LEU 182 -0.96843
-166 SER 180 THR 183 -0.38959
-167 ALA 181 THR 183 -1.00295
-168 ALA 181 ALA 184 -0.47914
-169 LEU 182 ALA 184 -1.17708
-170 LEU 182 LEU 185 -0.51149
-171 THR 183 LEU 185 -1.13443
-172 THR 183 GLU 186 -0.41855
-173 ALA 184 GLU 186 -1.03682
-174 ALA 184 THR 187 -0.48638
-175 LEU 185 THR 187 -1.18341
-176 LEU 185 ALA 188 -0.49559
-177 GLU 186 ALA 188 -1.05643
-178 GLU 186 LEU 189 -0.36904
-179 THR 187 LEU 189 -1.13629
-180 ALA 188 LYS 190 -0.79220
-181 ASP 193 ALA 195 -1.05957
-182 ASP 193 ALA 196 -0.41064
-183 LYS 194 ALA 196 -1.13256
-184 LYS 194 ILE 197 -0.58033
-185 ALA 195 ILE 197 -1.30264
-186 ALA 195 GLU 198 -0.69006
-187 ALA 196 GLU 198 -1.26000
-188 ALA 196 ALA 199 -0.33317
-189 ILE 197 ALA 199 -0.67174
-190 ILE 197 LYS 200 -0.36127
-191 GLU 198 LYS 200 -1.08788
-192 GLU 198 MET 201 -0.44210
-193 ALA 199 MET 201 -1.07480
-194 ALA 199 GLN 202 -0.58143
-195 LYS 200 GLN 202 -2.05843
-196 LYS 200 GLU 203 -0.59315
-197 MET 201 GLU 203 -0.99864
-198 MET 201 LEU 204 -0.44367
-199 GLN 202 LEU 204 -1.24868
-200 GLN 202 ALA 205 -0.59016
-201 GLU 203 ALA 205 -1.18427
-202 GLU 203 GLN 206 -0.36864
-203 LEU 204 GLN 206 -0.93046
-204 LEU 204 VAL 207 -0.42547
-205 ALA 205 VAL 207 -0.74962
-206 SER 208 LYS 210 -0.86250
-207 SER 208 LEU 211 -0.33978
-208 GLN 209 LEU 211 -0.76021
-209 GLN 209 MET 212 -0.35765
-210 LYS 210 MET 212 -1.31566
-211 LYS 210 GLU 213 -0.48755
-212 LEU 211 GLU 213 -1.18331
-213 LEU 211 ILE 214 -0.60932
-214 MET 212 ILE 214 -1.16421
-215 MET 212 ALA 215 -0.52775
-216 GLU 213 ALA 215 -0.94227
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.61267
- 2 VAL 7 ASN 28 -0.66395
- 3 PRO 9 LYS 27 -0.42607
- 4 LEU 10 ALA 26 -0.47769
- 5 SER 11 ILE 25 -0.79698
- 6 SER 11 GLN 55 -0.94672
- 7 LEU 12 THR 23 -0.48801
- 8 LEU 12 LEU 54 -0.53559
- 9 GLY 13 VAL 53 -0.43631
- 10 ILE 14 MET 21 -0.34630
- 11 GLU 15 VAL 20 -0.96682
- 12 THR 16 GLY 18 -1.80509
- 13 VAL 20 ARG 60 -0.71538
- 14 ALA 26 ASN 28 -0.51655
- 15 PRO 32 ILE 91 -0.43791
- 16 THR 33 ASP 90 -0.49354
- 17 LYS 34 PHE 89 -0.44460
- 18 HIS 35 THR 88 -0.48691
- 19 SER 36 VAL 87 -0.48107
- 20 PHE 39 ARG 219 -0.88773
- 21 THR 41 ARG 80 -0.33339
- 22 GLU 43 ASN 45 -0.63505
- 23 GLU 43 PRO 79 -0.56035
- 24 ASP 44 ALA 78 -0.30550
- 25 SER 47 GLY 74 -0.35791
- 26 ALA 48 LEU 72 -0.36598
- 27 VAL 49 ASN 71 -0.30325
- 28 VAL 49 THR 223 -0.73399
- 29 SER 50 PHE 70 -0.72927
- 30 ILE 51 GLN 69 -0.75560
- 31 HIS 52 GLY 68 -0.70840
- 32 VAL 53 SER 66 -1.12510
- 33 LEU 54 LYS 65 -0.60014
- 34 ARG 60 ALA 62 -1.00504
- 35 ALA 61 ASP 63 -0.87877
- 36 PRO 79 GLY 81 -0.50096
- 37 ILE 85 ALA 101 -0.72487
- 38 PHE 89 HIS 98 -0.45171
- 39 ASP 90 LEU 97 -0.70906
- 40 ILE 91 GLY 95 -0.44439
- 41 ASP 92 ASP 94 -0.93695
- 42 ILE 96 ILE 114 -0.34808
- 43 LEU 97 THR 113 -0.50052
- 44 HIS 98 ILE 112 -0.55490
- 45 VAL 99 LYS 111 -0.43874
- 46 SER 100 GLU 109 -0.47767
- 47 ALA 101 LYS 108 -0.43304
- 48 LYS 102 GLY 107 -0.76148
- 49 ASP 103 ASN 105 -0.71630
- 50 LYS 115 SER 117 -0.96003
- 51 LEU 120 GLU 124 -0.40622
- 52 ASN 121 ASP 123 -1.16261
- 53 ASN 121 GLU 124 -0.56303
- 54 GLU 122 GLU 124 -1.30132
- 55 GLU 122 ILE 125 -0.45458
- 56 ASP 123 ILE 125 -1.00193
- 57 ASP 123 GLN 126 -0.41944
- 58 GLU 124 GLN 126 -1.51988
- 59 GLU 124 LYS 127 -0.55140
- 60 ILE 125 LYS 127 -1.30599
- 61 ILE 125 MET 128 -0.40828
- 62 GLN 126 MET 128 -1.19300
- 63 GLN 126 VAL 129 -0.65900
- 64 LYS 127 VAL 129 -1.66488
- 65 LYS 127 ARG 130 -0.61640
- 66 MET 128 ARG 130 -0.90968
- 67 MET 128 ASP 131 -0.45998
- 68 VAL 129 ASP 131 -0.95227
- 69 ARG 130 ALA 132 -0.54770
- 70 ARG 130 GLU 133 -0.31244
- 71 ASP 131 GLU 133 -1.45797
- 72 ASP 131 ALA 134 -0.46678
- 73 ALA 132 ALA 134 -0.97020
- 74 ALA 132 ASN 135 -0.54610
- 75 GLU 133 ASN 135 -1.18748
- 76 ASN 135 GLU 137 -1.37154
- 77 ASN 135 ALA 138 -0.49048
- 78 ALA 136 ALA 138 -1.10323
- 79 ALA 136 ASP 139 -0.56291
- 80 GLU 137 ASP 139 -1.74761
- 81 GLU 137 ARG 140 -0.63420
- 82 ALA 138 ARG 140 -1.30606
- 83 ALA 138 LYS 141 -0.58969
- 84 ASP 139 LYS 141 -1.23117
- 85 ASP 139 PHE 142 -0.40427
- 86 ARG 140 PHE 142 -0.67033
- 87 ARG 140 GLU 143 -0.43134
- 88 LYS 141 GLU 143 -1.50332
- 89 LYS 141 GLU 144 -0.40762
- 90 PHE 142 GLU 144 -0.84707
- 91 PHE 142 LEU 145 -0.38820
- 92 GLU 143 LEU 145 -1.29850
- 93 GLU 143 VAL 146 -0.41007
- 94 GLU 144 VAL 146 -0.85833
- 95 GLU 144 GLN 147 -0.37327
- 96 LEU 145 GLN 147 -1.06851
- 97 LEU 145 THR 148 -0.38724
- 98 VAL 146 THR 148 -0.71742
- 99 VAL 146 ARG 149 -0.46221
-100 GLN 147 ARG 149 -1.29670
-101 GLN 147 ASN 150 -0.46928
-102 THR 148 ASN 150 -0.87831
-103 THR 148 GLN 151 -0.30059
-104 ARG 149 GLN 151 -1.08664
-105 ARG 149 GLY 152 -0.43321
-106 ASN 150 GLY 152 -1.03566
-107 ASN 150 ASP 153 -0.37758
-108 GLN 151 ASP 153 -1.27586
-109 GLN 151 HIS 154 -0.64157
-110 GLY 152 HIS 154 -2.10267
-111 GLY 152 LEU 155 -0.80835
-112 ASP 153 LEU 155 -1.20486
-113 ASP 153 LEU 156 -0.51005
-114 HIS 154 LEU 156 -0.99499
-115 HIS 154 HIS 157 -0.47100
-116 LEU 155 HIS 157 -0.87627
-117 LEU 155 SER 158 -0.50685
-118 LEU 156 SER 158 -1.01807
-119 LEU 156 THR 159 -0.54237
-120 HIS 157 THR 159 -1.04432
-121 SER 158 ARG 160 -0.64126
-122 SER 158 LYS 161 -0.41538
-123 THR 159 LYS 161 -1.18069
-124 ARG 160 GLN 162 -0.56487
-125 LYS 161 VAL 163 -1.11548
-126 LYS 161 GLU 164 -0.35198
-127 GLN 162 GLU 164 -0.90328
-128 GLN 162 GLU 165 -0.32784
-129 VAL 163 GLU 165 -1.14132
-130 VAL 163 ALA 166 -0.46768
-131 GLU 164 ALA 166 -1.28447
-132 ALA 166 ASP 168 -1.03974
-133 ALA 166 LYS 169 -0.43995
-134 GLY 167 LYS 169 -0.68834
-135 PRO 171 ASP 173 -1.19798
-136 PRO 171 ASP 174 -0.61201
-137 ALA 172 ASP 174 -1.30056
-138 ALA 172 LYS 175 -0.45055
-139 ASP 173 LYS 175 -0.85351
-140 ASP 174 THR 176 -0.76565
-141 LYS 175 ALA 177 -0.78492
-142 LYS 175 ILE 178 -0.36343
-143 THR 176 ILE 178 -0.88278
-144 THR 176 GLU 179 -0.37384
-145 ALA 177 GLU 179 -1.00064
-146 ALA 177 SER 180 -0.56450
-147 ILE 178 SER 180 -1.38906
-148 ILE 178 ALA 181 -0.63944
-149 GLU 179 ALA 181 -1.06836
-150 GLU 179 LEU 182 -0.41685
-151 SER 180 LEU 182 -0.96843
-152 SER 180 THR 183 -0.38959
-153 ALA 181 THR 183 -1.00295
-154 ALA 181 ALA 184 -0.47914
-155 LEU 182 ALA 184 -1.17708
-156 LEU 182 LEU 185 -0.51149
-157 THR 183 LEU 185 -1.13443
-158 THR 183 GLU 186 -0.41855
-159 ALA 184 GLU 186 -1.03682
-160 ALA 184 THR 187 -0.48638
-161 LEU 185 THR 187 -1.18341
-162 LEU 185 ALA 188 -0.49559
-163 GLU 186 ALA 188 -1.05643
-164 GLU 186 LEU 189 -0.36904
-165 THR 187 LEU 189 -1.13629
-166 ALA 188 LYS 190 -0.79220
-167 ASP 193 ALA 195 -1.05957
-168 ASP 193 ALA 196 -0.41064
-169 LYS 194 ALA 196 -1.13256
-170 LYS 194 ILE 197 -0.58033
-171 ALA 195 ILE 197 -1.30264
-172 ALA 195 GLU 198 -0.69006
-173 ALA 196 GLU 198 -1.26000
-174 ALA 196 ALA 199 -0.33317
-175 ILE 197 ALA 199 -0.67174
-176 ILE 197 LYS 200 -0.36127
-177 GLU 198 LYS 200 -1.08788
-178 GLU 198 MET 201 -0.44210
-179 ALA 199 MET 201 -1.07480
-180 ALA 199 GLN 202 -0.58143
-181 LYS 200 GLN 202 -2.05843
-182 LYS 200 GLU 203 -0.59315
-183 MET 201 GLU 203 -0.99864
-184 MET 201 LEU 204 -0.44367
-185 GLN 202 LEU 204 -1.24868
-186 GLN 202 ALA 205 -0.59016
-187 GLU 203 ALA 205 -1.18427
-188 GLU 203 GLN 206 -0.36864
-189 LEU 204 GLN 206 -0.93046
-190 LEU 204 VAL 207 -0.42547
-191 ALA 205 VAL 207 -0.74962
-192 SER 208 LYS 210 -0.86250
-193 SER 208 LEU 211 -0.33978
-194 GLN 209 LEU 211 -0.76021
-195 GLN 209 MET 212 -0.35765
-196 LYS 210 MET 212 -1.31566
-197 LYS 210 GLU 213 -0.48755
-198 LEU 211 GLU 213 -1.18331
-199 LEU 211 ILE 214 -0.60932
-200 MET 212 ILE 214 -1.16421
-201 MET 212 ALA 215 -0.52775
-202 GLU 213 ALA 215 -0.94227
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 174 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 10 13 55 52
-antiparallel beta 3 31 36 91 86
-antiparallel beta 4 47 52 72 67
-antiparallel beta 5 95 99 114 110
-antiparallel beta 6 99 102 109 106
- UNRES seq:
- beta 9 12 28 25
- beta 11 14 56 53
- beta 32 37 92 87
- beta 48 53 73 68
- beta 96 100 115 111
- beta 100 103 110 107
- helix 122 133
- helix 136 161
- helix 175 191
- helix 194 209
- helix 210 216
- roznica 0.376057255919345 1
- roznica 0.377209522679585 1
- roznica 0.378398962079987 1
- roznica 0.379623948073055 1
- roznica 0.380882861497499 1
- roznica 0.382174102707012 1
- roznica 0.383496102033661 1
- roznica 0.384847327989785 1
- roznica 0.386226293139531 1
- roznica 0.387631557554942 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 ILE 14 VAL 20
- 37 ILE 14 MET 21
- 38 ILE 14 ILE 51
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 GLY 19 ALA 61
- 54 VAL 20 LYS 59
- 55 VAL 20 ARG 60
- 56 THR 23 ILE 25
- 57 ALA 26 ASN 28
- 58 LYS 27 THR 29
- 59 THR 30 PRO 32
- 60 ILE 31 ILE 91
- 61 ILE 31 ASP 92
- 62 PRO 32 ASP 90
- 63 PRO 32 ILE 91
- 64 PRO 32 ASP 92
- 65 THR 33 PHE 89
- 66 THR 33 ASP 90
- 67 LYS 34 THR 88
- 68 LYS 34 PHE 89
- 69 HIS 35 VAL 87
- 70 HIS 35 THR 88
- 71 SER 36 GLU 86
- 72 SER 36 VAL 87
- 73 GLN 37 GLU 86
- 74 VAL 38 ASN 218
- 75 PHE 39 PRO 83
- 76 PHE 39 GLN 84
- 77 PHE 39 ASN 218
- 78 PHE 39 ARG 219
- 79 PHE 39 LEU 220
- 80 SER 40 ARG 80
- 81 SER 40 GLY 81
- 82 SER 40 MET 82
- 83 SER 40 PRO 83
- 84 SER 40 ARG 219
- 85 SER 40 LEU 220
- 86 THR 41 GLU 43
- 87 THR 41 ARG 80
- 88 THR 41 LEU 220
- 89 THR 41 LEU 221
- 90 ALA 42 ARG 80
- 91 GLU 43 ASN 45
- 92 GLU 43 PRO 79
- 93 GLU 43 ARG 80
- 94 ASP 44 GLN 46
- 95 ASP 44 PRO 77
- 96 ASP 44 ALA 78
- 97 ASP 44 PRO 79
- 98 ASN 45 SER 47
- 99 ASN 45 PRO 77
-100 GLN 46 ALA 48
-101 SER 47 ASP 73
-102 SER 47 GLY 74
-103 ALA 48 ASN 71
-104 ALA 48 LEU 72
-105 ALA 48 ASP 73
-106 ALA 48 THR 223
-107 VAL 49 PHE 70
-108 VAL 49 ASN 71
-109 VAL 49 LEU 222
-110 VAL 49 THR 223
-111 SER 50 GLN 69
-112 SER 50 PHE 70
-113 ILE 51 GLY 68
-114 ILE 51 GLN 69
-115 HIS 52 SER 66
-116 HIS 52 LEU 67
-117 HIS 52 GLY 68
-118 HIS 52 GLN 69
-119 VAL 53 LYS 65
-120 VAL 53 SER 66
-121 VAL 53 LEU 67
-122 LEU 54 ASN 64
-123 LEU 54 LYS 65
-124 LEU 54 SER 66
-125 GLN 55 ASN 64
-126 GLY 56 ARG 58
-127 GLU 57 LYS 59
-128 ARG 58 ARG 60
-129 LYS 59 ALA 61
-130 ARG 60 ALA 62
-131 ARG 60 ASP 63
-132 ALA 61 ASP 63
-133 ALA 62 ASN 64
-134 LYS 65 LEU 67
-135 SER 66 GLY 68
-136 LEU 72 GLY 74
-137 ILE 75 PRO 77
-138 ALA 78 ARG 80
-139 PRO 79 GLY 81
-140 ARG 80 MET 82
-141 GLY 81 PRO 83
-142 ILE 85 ALA 101
-143 ILE 85 LYS 102
-144 ILE 85 ASP 103
-145 GLU 86 SER 100
-146 GLU 86 ALA 101
-147 VAL 87 VAL 99
-148 VAL 87 SER 100
-149 THR 88 HIS 98
-150 THR 88 VAL 99
-151 PHE 89 LEU 97
-152 PHE 89 HIS 98
-153 ASP 90 ILE 96
-154 ASP 90 LEU 97
-155 ILE 91 ALA 93
-156 ILE 91 ASP 94
-157 ILE 91 GLY 95
-158 ILE 91 ILE 96
-159 ILE 91 LEU 97
-160 ASP 92 ASP 94
-161 ASP 92 GLY 95
-162 ALA 93 GLY 95
-163 ASP 94 ILE 96
-164 GLY 95 LYS 115
-165 ILE 96 THR 113
-166 ILE 96 ILE 114
-167 ILE 96 LYS 115
-168 LEU 97 ILE 112
-169 LEU 97 THR 113
-170 HIS 98 LYS 111
-171 HIS 98 ILE 112
-172 HIS 98 THR 113
-173 VAL 99 GLN 110
-174 VAL 99 LYS 111
-175 SER 100 GLU 109
-176 SER 100 GLN 110
-177 ALA 101 LYS 108
-178 ALA 101 GLU 109
-179 LYS 102 LYS 104
-180 LYS 102 ASN 105
-181 LYS 102 SER 106
-182 LYS 102 GLY 107
-183 LYS 102 LYS 108
-184 ASP 103 ASN 105
-185 ASP 103 SER 106
-186 LYS 104 SER 106
-187 ASN 105 GLY 107
-188 SER 106 LYS 108
-189 ILE 114 ALA 116
-190 ILE 114 SER 117
-191 LYS 115 SER 117
-192 ALA 116 SER 118
-193 LEU 120 GLU 122
-194 LEU 120 ASP 123
-195 LEU 120 GLU 124
-196 ASN 121 ASP 123
-197 ASN 121 GLU 124
-198 ASN 121 ILE 125
-199 GLU 122 GLU 124
-200 GLU 122 ILE 125
-201 ASP 123 ILE 125
-202 ASP 123 GLN 126
-203 GLU 124 GLN 126
-204 GLU 124 LYS 127
-205 ILE 125 LYS 127
-206 ILE 125 MET 128
-207 GLN 126 MET 128
-208 GLN 126 VAL 129
-209 GLN 126 ARG 130
-210 LYS 127 VAL 129
-211 LYS 127 ARG 130
-212 LYS 127 ASP 131
-213 MET 128 ARG 130
-214 MET 128 ASP 131
-215 VAL 129 ASP 131
-216 VAL 129 ALA 132
-217 ARG 130 ALA 132
-218 ARG 130 GLU 133
-219 ASP 131 GLU 133
-220 ASP 131 ALA 134
-221 ASP 131 ASN 135
-222 ALA 132 ALA 134
-223 ALA 132 ASN 135
-224 GLU 133 ASN 135
-225 ALA 134 ALA 136
-226 ASN 135 GLU 137
-227 ASN 135 ALA 138
-228 ALA 136 ALA 138
-229 ALA 136 ASP 139
-230 ALA 136 ARG 140
-231 GLU 137 ASP 139
-232 GLU 137 ARG 140
-233 GLU 137 LYS 141
-234 ALA 138 ARG 140
-235 ALA 138 LYS 141
-236 ALA 138 PHE 142
-237 ASP 139 LYS 141
-238 ASP 139 PHE 142
-239 ASP 139 GLU 143
-240 ARG 140 PHE 142
-241 ARG 140 GLU 143
-242 LYS 141 GLU 143
-243 LYS 141 GLU 144
-244 PHE 142 GLU 144
-245 PHE 142 LEU 145
-246 GLU 143 LEU 145
-247 GLU 143 VAL 146
-248 GLU 144 VAL 146
-249 GLU 144 GLN 147
-250 LEU 145 GLN 147
-251 LEU 145 THR 148
-252 LEU 145 ARG 149
-253 VAL 146 THR 148
-254 VAL 146 ARG 149
-255 VAL 146 ASN 150
-256 GLN 147 ARG 149
-257 GLN 147 ASN 150
-258 THR 148 ASN 150
-259 THR 148 GLN 151
-260 ARG 149 GLN 151
-261 ARG 149 GLY 152
-262 ASN 150 GLY 152
-263 ASN 150 ASP 153
-264 GLN 151 ASP 153
-265 GLN 151 HIS 154
-266 GLN 151 LEU 155
-267 GLY 152 HIS 154
-268 GLY 152 LEU 155
-269 GLY 152 LEU 156
-270 ASP 153 LEU 155
-271 ASP 153 LEU 156
-272 ASP 153 HIS 157
-273 HIS 154 LEU 156
-274 HIS 154 HIS 157
-275 HIS 154 SER 158
-276 LEU 155 HIS 157
-277 LEU 155 SER 158
-278 LEU 155 THR 159
-279 LEU 156 SER 158
-280 LEU 156 THR 159
-281 HIS 157 THR 159
-282 HIS 157 ARG 160
-283 SER 158 ARG 160
-284 SER 158 LYS 161
-285 SER 158 GLN 162
-286 THR 159 LYS 161
-287 THR 159 GLN 162
-288 ARG 160 GLN 162
-289 ARG 160 VAL 163
-290 LYS 161 VAL 163
-291 LYS 161 GLU 164
-292 GLN 162 GLU 164
-293 GLN 162 GLU 165
-294 VAL 163 GLU 165
-295 VAL 163 ALA 166
-296 GLU 164 ALA 166
-297 GLU 165 GLY 167
-298 ALA 166 ASP 168
-299 ALA 166 LYS 169
-300 GLY 167 LYS 169
-301 ASP 168 LEU 170
-302 LEU 170 ALA 172
-303 LEU 170 ASP 173
-304 LEU 170 ASP 174
-305 PRO 171 ASP 173
-306 PRO 171 ASP 174
-307 PRO 171 LYS 175
-308 ALA 172 ASP 174
-309 ALA 172 LYS 175
-310 ASP 173 LYS 175
-311 ASP 173 THR 176
-312 ASP 174 THR 176
-313 ASP 174 ALA 177
-314 LYS 175 ALA 177
-315 LYS 175 ILE 178
-316 THR 176 ILE 178
-317 THR 176 GLU 179
-318 ALA 177 GLU 179
-319 ALA 177 SER 180
-320 ALA 177 ALA 181
-321 ILE 178 SER 180
-322 ILE 178 ALA 181
-323 ILE 178 LEU 182
-324 GLU 179 ALA 181
-325 GLU 179 LEU 182
-326 SER 180 LEU 182
-327 SER 180 THR 183
-328 ALA 181 THR 183
-329 ALA 181 ALA 184
-330 ALA 181 LEU 185
-331 LEU 182 ALA 184
-332 LEU 182 LEU 185
-333 THR 183 LEU 185
-334 THR 183 GLU 186
-335 ALA 184 GLU 186
-336 ALA 184 THR 187
-337 ALA 184 ALA 188
-338 LEU 185 THR 187
-339 LEU 185 ALA 188
-340 GLU 186 ALA 188
-341 GLU 186 LEU 189
-342 THR 187 LEU 189
-343 THR 187 LYS 190
-344 ALA 188 LYS 190
-345 LEU 189 GLY 191
-346 GLY 191 ASP 193
-347 GLU 192 LYS 194
-348 ASP 193 ALA 195
-349 ASP 193 ALA 196
-350 LYS 194 ALA 196
-351 LYS 194 ILE 197
-352 LYS 194 GLU 198
-353 ALA 195 ILE 197
-354 ALA 195 GLU 198
-355 ALA 195 ALA 199
-356 ALA 196 GLU 198
-357 ALA 196 ALA 199
-358 ILE 197 ALA 199
-359 ILE 197 LYS 200
-360 GLU 198 LYS 200
-361 GLU 198 MET 201
-362 ALA 199 MET 201
-363 ALA 199 GLN 202
-364 LYS 200 GLN 202
-365 LYS 200 GLU 203
-366 LYS 200 LEU 204
-367 MET 201 GLU 203
-368 MET 201 LEU 204
-369 MET 201 ALA 205
-370 GLN 202 LEU 204
-371 GLN 202 ALA 205
-372 GLU 203 ALA 205
-373 GLU 203 GLN 206
-374 LEU 204 GLN 206
-375 LEU 204 VAL 207
-376 ALA 205 VAL 207
-377 ALA 205 SER 208
-378 GLN 206 SER 208
-379 VAL 207 GLN 209
-380 SER 208 LYS 210
-381 SER 208 LEU 211
-382 GLN 209 LEU 211
-383 GLN 209 MET 212
-384 LYS 210 MET 212
-385 LYS 210 GLU 213
-386 LYS 210 ILE 214
-387 LEU 211 GLU 213
-388 LEU 211 ILE 214
-389 LEU 211 ALA 215
-390 MET 212 ILE 214
-391 MET 212 ALA 215
-392 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -211.050809385824
- VDW energy between peptide-group centers: -386.563493225314
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.61803
- 2 VAL 7 ASN 28 -0.65778
- 3 VAL 7 THR 29 -0.65722
- 4 THR 8 LYS 27 -0.33986
- 5 PRO 9 LYS 27 -0.41858
- 6 LEU 10 ALA 26 -0.48314
- 7 LEU 10 GLN 55 -0.47393
- 8 SER 11 ILE 25 -0.79543
- 9 SER 11 GLN 55 -0.94810
- 10 LEU 12 THR 23 -0.48576
- 11 LEU 12 LEU 24 -0.40465
- 12 LEU 12 LEU 54 -0.53619
- 13 GLY 13 VAL 53 -0.44113
- 14 ILE 14 MET 21 -0.35947
- 15 GLU 15 GLY 19 -0.66348
- 16 GLU 15 VAL 20 -0.90208
- 17 THR 16 GLY 18 -1.84579
- 18 GLY 19 ARG 60 -0.65014
- 19 VAL 20 LYS 59 -0.47965
- 20 VAL 20 ARG 60 -0.71641
- 21 ALA 26 ASN 28 -0.53074
- 22 PRO 32 ILE 91 -0.42563
- 23 THR 33 ASP 90 -0.49378
- 24 LYS 34 THR 88 -0.31834
- 25 LYS 34 PHE 89 -0.43969
- 26 HIS 35 THR 88 -0.47505
- 27 SER 36 VAL 87 -0.47832
- 28 PHE 39 ARG 219 -0.88092
- 29 THR 41 ARG 80 -0.33017
- 30 GLU 43 ASN 45 -0.60043
- 31 GLU 43 PRO 79 -0.65924
- 32 ASP 44 ALA 78 -0.30576
- 33 SER 47 ASP 73 -0.32332
- 34 SER 47 GLY 74 -0.36862
- 35 ALA 48 LEU 72 -0.37350
- 36 VAL 49 THR 223 -0.76061
- 37 SER 50 PHE 70 -0.69917
- 38 ILE 51 GLN 69 -0.74605
- 39 HIS 52 GLY 68 -0.70504
- 40 VAL 53 SER 66 -1.11574
- 41 LEU 54 ASN 64 -0.38478
- 42 LEU 54 LYS 65 -0.60170
- 43 ARG 60 ALA 62 -1.01592
- 44 ALA 61 ASP 63 -0.87670
- 45 ILE 85 ALA 101 -0.70202
- 46 ILE 85 LYS 102 -0.35548
- 47 PHE 89 HIS 98 -0.45457
- 48 ASP 90 LEU 97 -0.70033
- 49 ILE 91 GLY 95 -0.44688
- 50 ILE 91 ILE 96 -0.43422
- 51 ASP 92 ASP 94 -0.95558
- 52 ILE 96 ILE 114 -0.34335
- 53 LEU 97 THR 113 -0.49852
- 54 HIS 98 ILE 112 -0.55655
- 55 VAL 99 LYS 111 -0.44462
- 56 SER 100 GLU 109 -0.47537
- 57 SER 100 GLN 110 -0.42610
- 58 ALA 101 LYS 108 -0.41455
- 59 LYS 102 GLY 107 -0.72671
- 60 LYS 102 LYS 108 -0.33017
- 61 ASP 103 ASN 105 -0.72976
- 62 LYS 115 SER 117 -0.96125
- 63 LEU 120 GLU 124 -0.42245
- 64 ASN 121 ASP 123 -1.20425
- 65 ASN 121 GLU 124 -0.63117
- 66 GLU 122 GLU 124 -1.48780
- 67 GLU 122 ILE 125 -0.46329
- 68 ASP 123 ILE 125 -0.91222
- 69 ASP 123 GLN 126 -0.39064
- 70 GLU 124 GLN 126 -1.43262
- 71 GLU 124 LYS 127 -0.55144
- 72 ILE 125 LYS 127 -1.41302
- 73 ILE 125 MET 128 -0.42423
- 74 GLN 126 MET 128 -1.28464
- 75 GLN 126 VAL 129 -0.70799
- 76 LYS 127 VAL 129 -1.68619
- 77 LYS 127 ARG 130 -0.60252
- 78 MET 128 ARG 130 -0.86803
- 79 MET 128 ASP 131 -0.45554
- 80 VAL 129 ASP 131 -0.99386
- 81 ASP 131 GLU 133 -1.40077
- 82 ASP 131 ALA 134 -0.45534
- 83 ALA 132 ALA 134 -0.97065
- 84 ALA 132 ASN 135 -0.60064
- 85 GLU 133 ASN 135 -1.37806
- 86 ASN 135 GLU 137 -1.29566
- 87 ASN 135 ALA 138 -0.47607
- 88 ALA 136 ALA 138 -1.12521
- 89 ALA 136 ASP 139 -0.58293
- 90 GLU 137 ASP 139 -1.96068
- 91 GLU 137 ARG 140 -0.67820
- 92 ALA 138 ARG 140 -1.27714
- 93 ALA 138 LYS 141 -0.59531
- 94 ASP 139 LYS 141 -1.23677
- 95 ASP 139 PHE 142 -0.36710
- 96 ARG 140 PHE 142 -0.61241
- 97 ARG 140 GLU 143 -0.41575
- 98 LYS 141 GLU 143 -1.52738
- 99 LYS 141 GLU 144 -0.41575
-100 PHE 142 GLU 144 -0.86770
-101 PHE 142 LEU 145 -0.40498
-102 GLU 143 LEU 145 -1.45169
-103 GLU 143 VAL 146 -0.42609
-104 GLU 144 VAL 146 -0.81628
-105 GLU 144 GLN 147 -0.36735
-106 LEU 145 GLN 147 -1.09489
-107 LEU 145 THR 148 -0.36187
-108 VAL 146 THR 148 -0.68464
-109 VAL 146 ARG 149 -0.44539
-110 GLN 147 ARG 149 -1.30519
-111 GLN 147 ASN 150 -0.47336
-112 THR 148 ASN 150 -0.91542
-113 THR 148 GLN 151 -0.30982
-114 ARG 149 GLN 151 -1.21546
-115 ARG 149 GLY 152 -0.46377
-116 ASN 150 GLY 152 -1.05793
-117 ASN 150 ASP 153 -0.37103
-118 GLN 151 ASP 153 -1.23040
-119 GLN 151 HIS 154 -0.62316
-120 GLY 152 HIS 154 -2.10202
-121 GLY 152 LEU 155 -0.80314
-122 ASP 153 LEU 155 -1.20695
-123 ASP 153 LEU 156 -0.51461
-124 HIS 154 LEU 156 -0.99963
-125 HIS 154 HIS 157 -0.47048
-126 LEU 155 HIS 157 -0.87165
-127 LEU 155 SER 158 -0.51071
-128 LEU 156 SER 158 -1.04630
-129 LEU 156 THR 159 -0.56091
-130 HIS 157 THR 159 -1.04594
-131 SER 158 ARG 160 -0.58885
-132 SER 158 LYS 161 -0.39350
-133 THR 159 LYS 161 -1.17926
-134 ARG 160 GLN 162 -0.57907
-135 LYS 161 VAL 163 -1.17576
-136 LYS 161 GLU 164 -0.34111
-137 GLN 162 GLU 164 -0.81285
-138 GLN 162 GLU 165 -0.30045
-139 VAL 163 GLU 165 -1.10615
-140 VAL 163 ALA 166 -0.47196
-141 GLU 164 ALA 166 -1.43817
-142 ALA 166 ASP 168 -1.04151
-143 ALA 166 LYS 169 -0.44382
-144 GLY 167 LYS 169 -0.69237
-145 PRO 171 ASP 173 -1.20592
-146 PRO 171 ASP 174 -0.61610
-147 ALA 172 ASP 174 -1.30629
-148 ALA 172 LYS 175 -0.44579
-149 ASP 173 LYS 175 -0.83764
-150 ASP 174 THR 176 -0.77704
-151 LYS 175 ALA 177 -0.78462
-152 LYS 175 ILE 178 -0.36421
-153 THR 176 ILE 178 -0.87519
-154 THR 176 GLU 179 -0.37284
-155 ALA 177 GLU 179 -0.99921
-156 ALA 177 SER 180 -0.56620
-157 ILE 178 SER 180 -1.40219
-158 ILE 178 ALA 181 -0.64241
-159 GLU 179 ALA 181 -1.05463
-160 GLU 179 LEU 182 -0.41240
-161 SER 180 LEU 182 -0.97138
-162 SER 180 THR 183 -0.38869
-163 ALA 181 THR 183 -1.00593
-164 ALA 181 ALA 184 -0.47605
-165 LEU 182 ALA 184 -1.17533
-166 LEU 182 LEU 185 -0.51171
-167 THR 183 LEU 185 -1.14202
-168 THR 183 GLU 186 -0.42411
-169 ALA 184 GLU 186 -1.05246
-170 ALA 184 THR 187 -0.49071
-171 LEU 185 THR 187 -1.18480
-172 LEU 185 ALA 188 -0.49389
-173 GLU 186 ALA 188 -1.04323
-174 GLU 186 LEU 189 -0.36929
-175 THR 187 LEU 189 -1.14771
-176 ALA 188 LYS 190 -0.79895
-177 ASP 193 ALA 195 -1.05801
-178 ASP 193 ALA 196 -0.40874
-179 LYS 194 ALA 196 -1.10814
-180 LYS 194 ILE 197 -0.58354
-181 ALA 195 ILE 197 -1.31493
-182 ALA 195 GLU 198 -0.70918
-183 ALA 196 GLU 198 -1.27719
-184 ALA 196 ALA 199 -0.33099
-185 ILE 197 ALA 199 -0.65550
-186 ILE 197 LYS 200 -0.34843
-187 GLU 198 LYS 200 -1.04109
-188 GLU 198 MET 201 -0.42714
-189 ALA 199 MET 201 -1.06961
-190 ALA 199 GLN 202 -0.58886
-191 LYS 200 GLN 202 -2.12198
-192 LYS 200 GLU 203 -0.61458
-193 MET 201 GLU 203 -1.01781
-194 MET 201 LEU 204 -0.44787
-195 GLN 202 LEU 204 -1.23098
-196 GLN 202 ALA 205 -0.58894
-197 GLU 203 ALA 205 -1.18630
-198 GLU 203 GLN 206 -0.36781
-199 LEU 204 GLN 206 -0.93750
-200 LEU 204 VAL 207 -0.42840
-201 ALA 205 VAL 207 -0.74473
-202 SER 208 LYS 210 -0.86065
-203 SER 208 LEU 211 -0.33290
-204 GLN 209 LEU 211 -0.74557
-205 GLN 209 MET 212 -0.35334
-206 LYS 210 MET 212 -1.33058
-207 LYS 210 GLU 213 -0.49071
-208 LEU 211 GLU 213 -1.18995
-209 LEU 211 ILE 214 -0.62087
-210 MET 212 ILE 214 -1.18945
-211 MET 212 ALA 215 -0.52909
-212 GLU 213 ALA 215 -0.92237
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.61803
- 2 VAL 7 ASN 28 -0.65778
- 3 PRO 9 LYS 27 -0.41858
- 4 LEU 10 ALA 26 -0.48314
- 5 SER 11 ILE 25 -0.79543
- 6 SER 11 GLN 55 -0.94810
- 7 LEU 12 THR 23 -0.48576
- 8 LEU 12 LEU 54 -0.53619
- 9 GLY 13 VAL 53 -0.44113
- 10 ILE 14 MET 21 -0.35947
- 11 GLU 15 VAL 20 -0.90208
- 12 THR 16 GLY 18 -1.84579
- 13 VAL 20 ARG 60 -0.71641
- 14 ALA 26 ASN 28 -0.53074
- 15 PRO 32 ILE 91 -0.42563
- 16 THR 33 ASP 90 -0.49378
- 17 LYS 34 PHE 89 -0.43969
- 18 HIS 35 THR 88 -0.47505
- 19 SER 36 VAL 87 -0.47832
- 20 PHE 39 ARG 219 -0.88092
- 21 THR 41 ARG 80 -0.33017
- 22 GLU 43 ASN 45 -0.60043
- 23 GLU 43 PRO 79 -0.65924
- 24 ASP 44 ALA 78 -0.30576
- 25 SER 47 GLY 74 -0.36862
- 26 ALA 48 LEU 72 -0.37350
- 27 VAL 49 THR 223 -0.76061
- 28 SER 50 PHE 70 -0.69917
- 29 ILE 51 GLN 69 -0.74605
- 30 HIS 52 GLY 68 -0.70504
- 31 VAL 53 SER 66 -1.11574
- 32 LEU 54 LYS 65 -0.60170
- 33 ARG 60 ALA 62 -1.01592
- 34 ALA 61 ASP 63 -0.87670
- 35 ILE 85 ALA 101 -0.70202
- 36 PHE 89 HIS 98 -0.45457
- 37 ASP 90 LEU 97 -0.70033
- 38 ILE 91 GLY 95 -0.44688
- 39 ASP 92 ASP 94 -0.95558
- 40 ILE 96 ILE 114 -0.34335
- 41 LEU 97 THR 113 -0.49852
- 42 HIS 98 ILE 112 -0.55655
- 43 VAL 99 LYS 111 -0.44462
- 44 SER 100 GLU 109 -0.47537
- 45 ALA 101 LYS 108 -0.41455
- 46 LYS 102 GLY 107 -0.72671
- 47 ASP 103 ASN 105 -0.72976
- 48 LYS 115 SER 117 -0.96125
- 49 LEU 120 GLU 124 -0.42245
- 50 ASN 121 ASP 123 -1.20425
- 51 ASN 121 GLU 124 -0.63117
- 52 GLU 122 GLU 124 -1.48780
- 53 GLU 122 ILE 125 -0.46329
- 54 ASP 123 ILE 125 -0.91222
- 55 ASP 123 GLN 126 -0.39064
- 56 GLU 124 GLN 126 -1.43262
- 57 GLU 124 LYS 127 -0.55144
- 58 ILE 125 LYS 127 -1.41302
- 59 ILE 125 MET 128 -0.42423
- 60 GLN 126 MET 128 -1.28464
- 61 GLN 126 VAL 129 -0.70799
- 62 LYS 127 VAL 129 -1.68619
- 63 LYS 127 ARG 130 -0.60252
- 64 MET 128 ARG 130 -0.86803
- 65 MET 128 ASP 131 -0.45554
- 66 VAL 129 ASP 131 -0.99386
- 67 ASP 131 GLU 133 -1.40077
- 68 ASP 131 ALA 134 -0.45534
- 69 ALA 132 ALA 134 -0.97065
- 70 ALA 132 ASN 135 -0.60064
- 71 GLU 133 ASN 135 -1.37806
- 72 ASN 135 GLU 137 -1.29566
- 73 ASN 135 ALA 138 -0.47607
- 74 ALA 136 ALA 138 -1.12521
- 75 ALA 136 ASP 139 -0.58293
- 76 GLU 137 ASP 139 -1.96068
- 77 GLU 137 ARG 140 -0.67820
- 78 ALA 138 ARG 140 -1.27714
- 79 ALA 138 LYS 141 -0.59531
- 80 ASP 139 LYS 141 -1.23677
- 81 ASP 139 PHE 142 -0.36710
- 82 ARG 140 PHE 142 -0.61241
- 83 ARG 140 GLU 143 -0.41575
- 84 LYS 141 GLU 143 -1.52738
- 85 LYS 141 GLU 144 -0.41575
- 86 PHE 142 GLU 144 -0.86770
- 87 PHE 142 LEU 145 -0.40498
- 88 GLU 143 LEU 145 -1.45169
- 89 GLU 143 VAL 146 -0.42609
- 90 GLU 144 VAL 146 -0.81628
- 91 GLU 144 GLN 147 -0.36735
- 92 LEU 145 GLN 147 -1.09489
- 93 LEU 145 THR 148 -0.36187
- 94 VAL 146 THR 148 -0.68464
- 95 VAL 146 ARG 149 -0.44539
- 96 GLN 147 ARG 149 -1.30519
- 97 GLN 147 ASN 150 -0.47336
- 98 THR 148 ASN 150 -0.91542
- 99 THR 148 GLN 151 -0.30982
-100 ARG 149 GLN 151 -1.21546
-101 ARG 149 GLY 152 -0.46377
-102 ASN 150 GLY 152 -1.05793
-103 ASN 150 ASP 153 -0.37103
-104 GLN 151 ASP 153 -1.23040
-105 GLN 151 HIS 154 -0.62316
-106 GLY 152 HIS 154 -2.10202
-107 GLY 152 LEU 155 -0.80314
-108 ASP 153 LEU 155 -1.20695
-109 ASP 153 LEU 156 -0.51461
-110 HIS 154 LEU 156 -0.99963
-111 HIS 154 HIS 157 -0.47048
-112 LEU 155 HIS 157 -0.87165
-113 LEU 155 SER 158 -0.51071
-114 LEU 156 SER 158 -1.04630
-115 LEU 156 THR 159 -0.56091
-116 HIS 157 THR 159 -1.04594
-117 SER 158 ARG 160 -0.58885
-118 SER 158 LYS 161 -0.39350
-119 THR 159 LYS 161 -1.17926
-120 ARG 160 GLN 162 -0.57907
-121 LYS 161 VAL 163 -1.17576
-122 LYS 161 GLU 164 -0.34111
-123 GLN 162 GLU 164 -0.81285
-124 GLN 162 GLU 165 -0.30045
-125 VAL 163 GLU 165 -1.10615
-126 VAL 163 ALA 166 -0.47196
-127 GLU 164 ALA 166 -1.43817
-128 ALA 166 ASP 168 -1.04151
-129 ALA 166 LYS 169 -0.44382
-130 GLY 167 LYS 169 -0.69237
-131 PRO 171 ASP 173 -1.20592
-132 PRO 171 ASP 174 -0.61610
-133 ALA 172 ASP 174 -1.30629
-134 ALA 172 LYS 175 -0.44579
-135 ASP 173 LYS 175 -0.83764
-136 ASP 174 THR 176 -0.77704
-137 LYS 175 ALA 177 -0.78462
-138 LYS 175 ILE 178 -0.36421
-139 THR 176 ILE 178 -0.87519
-140 THR 176 GLU 179 -0.37284
-141 ALA 177 GLU 179 -0.99921
-142 ALA 177 SER 180 -0.56620
-143 ILE 178 SER 180 -1.40219
-144 ILE 178 ALA 181 -0.64241
-145 GLU 179 ALA 181 -1.05463
-146 GLU 179 LEU 182 -0.41240
-147 SER 180 LEU 182 -0.97138
-148 SER 180 THR 183 -0.38869
-149 ALA 181 THR 183 -1.00593
-150 ALA 181 ALA 184 -0.47605
-151 LEU 182 ALA 184 -1.17533
-152 LEU 182 LEU 185 -0.51171
-153 THR 183 LEU 185 -1.14202
-154 THR 183 GLU 186 -0.42411
-155 ALA 184 GLU 186 -1.05246
-156 ALA 184 THR 187 -0.49071
-157 LEU 185 THR 187 -1.18480
-158 LEU 185 ALA 188 -0.49389
-159 GLU 186 ALA 188 -1.04323
-160 GLU 186 LEU 189 -0.36929
-161 THR 187 LEU 189 -1.14771
-162 ALA 188 LYS 190 -0.79895
-163 ASP 193 ALA 195 -1.05801
-164 ASP 193 ALA 196 -0.40874
-165 LYS 194 ALA 196 -1.10814
-166 LYS 194 ILE 197 -0.58354
-167 ALA 195 ILE 197 -1.31493
-168 ALA 195 GLU 198 -0.70918
-169 ALA 196 GLU 198 -1.27719
-170 ALA 196 ALA 199 -0.33099
-171 ILE 197 ALA 199 -0.65550
-172 ILE 197 LYS 200 -0.34843
-173 GLU 198 LYS 200 -1.04109
-174 GLU 198 MET 201 -0.42714
-175 ALA 199 MET 201 -1.06961
-176 ALA 199 GLN 202 -0.58886
-177 LYS 200 GLN 202 -2.12198
-178 LYS 200 GLU 203 -0.61458
-179 MET 201 GLU 203 -1.01781
-180 MET 201 LEU 204 -0.44787
-181 GLN 202 LEU 204 -1.23098
-182 GLN 202 ALA 205 -0.58894
-183 GLU 203 ALA 205 -1.18630
-184 GLU 203 GLN 206 -0.36781
-185 LEU 204 GLN 206 -0.93750
-186 LEU 204 VAL 207 -0.42840
-187 ALA 205 VAL 207 -0.74473
-188 SER 208 LYS 210 -0.86065
-189 SER 208 LEU 211 -0.33290
-190 GLN 209 LEU 211 -0.74557
-191 GLN 209 MET 212 -0.35334
-192 LYS 210 MET 212 -1.33058
-193 LYS 210 GLU 213 -0.49071
-194 LEU 211 GLU 213 -1.18995
-195 LEU 211 ILE 214 -0.62087
-196 MET 212 ILE 214 -1.18945
-197 MET 212 ALA 215 -0.52909
-198 GLU 213 ALA 215 -0.92237
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 174 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 10 13 55 52
-antiparallel beta 3 31 36 91 86
-antiparallel beta 4 49 52 70 67
-antiparallel beta 5 95 99 114 110
-antiparallel beta 6 99 102 109 106
- UNRES seq:
- beta 9 12 28 25
- beta 11 14 56 53
- beta 32 37 92 87
- beta 50 53 71 68
- beta 96 100 115 111
- beta 100 103 110 107
- helix 122 133
- helix 136 161
- helix 175 191
- helix 194 209
- helix 210 216
- roznica 0.389060362110241 1
- roznica 0.390512738931234 1
- roznica 0.391987388953200 1
- roznica 0.393483050977759 1
- roznica 0.394998493880660 1
- roznica 0.396532507006434 1
- roznica 0.398083889098560 1
- roznica 0.399651435997800 1
- roznica 0.401233927524961 1
- roznica 0.402830113859788 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 ILE 14 VAL 20
- 37 ILE 14 MET 21
- 38 ILE 14 ILE 51
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 GLY 19 ALA 61
- 54 VAL 20 LYS 59
- 55 VAL 20 ARG 60
- 56 THR 23 ILE 25
- 57 ALA 26 ASN 28
- 58 LYS 27 THR 29
- 59 THR 30 PRO 32
- 60 ILE 31 ILE 91
- 61 ILE 31 ASP 92
- 62 PRO 32 ASP 90
- 63 PRO 32 ILE 91
- 64 THR 33 PHE 89
- 65 THR 33 ASP 90
- 66 LYS 34 THR 88
- 67 LYS 34 PHE 89
- 68 HIS 35 VAL 87
- 69 HIS 35 THR 88
- 70 SER 36 GLU 86
- 71 SER 36 VAL 87
- 72 GLN 37 GLU 86
- 73 VAL 38 ASN 218
- 74 PHE 39 PRO 83
- 75 PHE 39 GLN 84
- 76 PHE 39 ASN 218
- 77 PHE 39 ARG 219
- 78 PHE 39 LEU 220
- 79 SER 40 ALA 42
- 80 SER 40 ARG 80
- 81 SER 40 GLY 81
- 82 SER 40 MET 82
- 83 SER 40 PRO 83
- 84 SER 40 ARG 219
- 85 SER 40 LEU 220
- 86 THR 41 GLU 43
- 87 THR 41 ARG 80
- 88 THR 41 LEU 220
- 89 THR 41 LEU 221
- 90 ALA 42 PRO 79
- 91 ALA 42 ARG 80
- 92 GLU 43 ASN 45
- 93 GLU 43 PRO 79
- 94 GLU 43 ARG 80
- 95 ASP 44 GLN 46
- 96 ASP 44 PRO 77
- 97 ASP 44 ALA 78
- 98 ASP 44 PRO 79
- 99 ASN 45 SER 47
-100 ASN 45 PRO 77
-101 GLN 46 ALA 48
-102 SER 47 ASP 73
-103 SER 47 GLY 74
-104 ALA 48 ASN 71
-105 ALA 48 LEU 72
-106 ALA 48 ASP 73
-107 ALA 48 THR 223
-108 VAL 49 PHE 70
-109 VAL 49 ASN 71
-110 VAL 49 LEU 222
-111 VAL 49 THR 223
-112 SER 50 GLN 69
-113 SER 50 PHE 70
-114 ILE 51 GLY 68
-115 ILE 51 GLN 69
-116 HIS 52 SER 66
-117 HIS 52 LEU 67
-118 HIS 52 GLY 68
-119 HIS 52 GLN 69
-120 VAL 53 LYS 65
-121 VAL 53 SER 66
-122 VAL 53 LEU 67
-123 LEU 54 ASN 64
-124 LEU 54 LYS 65
-125 LEU 54 SER 66
-126 GLN 55 ASN 64
-127 GLY 56 ARG 58
-128 GLU 57 LYS 59
-129 ARG 58 ARG 60
-130 LYS 59 ALA 61
-131 ARG 60 ALA 62
-132 ARG 60 ASP 63
-133 ALA 61 ASP 63
-134 ALA 62 ASN 64
-135 LYS 65 LEU 67
-136 SER 66 GLY 68
-137 LEU 72 GLY 74
-138 ILE 75 PRO 77
-139 ALA 78 ARG 80
-140 PRO 79 GLY 81
-141 ARG 80 MET 82
-142 GLY 81 PRO 83
-143 ILE 85 ALA 101
-144 ILE 85 LYS 102
-145 ILE 85 ASP 103
-146 GLU 86 SER 100
-147 GLU 86 ALA 101
-148 VAL 87 VAL 99
-149 VAL 87 SER 100
-150 THR 88 HIS 98
-151 THR 88 VAL 99
-152 PHE 89 LEU 97
-153 PHE 89 HIS 98
-154 ASP 90 ILE 96
-155 ASP 90 LEU 97
-156 ILE 91 ALA 93
-157 ILE 91 ASP 94
-158 ILE 91 GLY 95
-159 ILE 91 ILE 96
-160 ILE 91 LEU 97
-161 ASP 92 ASP 94
-162 ASP 92 GLY 95
-163 ALA 93 GLY 95
-164 GLY 95 LYS 115
-165 ILE 96 THR 113
-166 ILE 96 ILE 114
-167 ILE 96 LYS 115
-168 LEU 97 ILE 112
-169 LEU 97 THR 113
-170 HIS 98 LYS 111
-171 HIS 98 ILE 112
-172 HIS 98 THR 113
-173 VAL 99 GLN 110
-174 VAL 99 LYS 111
-175 SER 100 GLU 109
-176 SER 100 GLN 110
-177 ALA 101 LYS 108
-178 ALA 101 GLU 109
-179 LYS 102 LYS 104
-180 LYS 102 ASN 105
-181 LYS 102 SER 106
-182 LYS 102 GLY 107
-183 LYS 102 LYS 108
-184 ASP 103 ASN 105
-185 ASP 103 SER 106
-186 LYS 104 SER 106
-187 ASN 105 GLY 107
-188 SER 106 LYS 108
-189 ILE 114 ALA 116
-190 ILE 114 SER 117
-191 LYS 115 SER 117
-192 ALA 116 SER 118
-193 LEU 120 GLU 122
-194 LEU 120 ASP 123
-195 LEU 120 GLU 124
-196 ASN 121 ASP 123
-197 ASN 121 GLU 124
-198 ASN 121 ILE 125
-199 GLU 122 GLU 124
-200 GLU 122 ILE 125
-201 ASP 123 ILE 125
-202 ASP 123 GLN 126
-203 GLU 124 GLN 126
-204 GLU 124 LYS 127
-205 ILE 125 LYS 127
-206 ILE 125 MET 128
-207 GLN 126 MET 128
-208 GLN 126 VAL 129
-209 GLN 126 ARG 130
-210 LYS 127 VAL 129
-211 LYS 127 ARG 130
-212 LYS 127 ASP 131
-213 MET 128 ARG 130
-214 MET 128 ASP 131
-215 VAL 129 ASP 131
-216 VAL 129 ALA 132
-217 ARG 130 ALA 132
-218 ARG 130 GLU 133
-219 ASP 131 GLU 133
-220 ASP 131 ALA 134
-221 ASP 131 ASN 135
-222 ALA 132 ALA 134
-223 ALA 132 ASN 135
-224 GLU 133 ASN 135
-225 ALA 134 ALA 136
-226 ASN 135 GLU 137
-227 ASN 135 ALA 138
-228 ALA 136 ALA 138
-229 ALA 136 ASP 139
-230 ALA 136 ARG 140
-231 GLU 137 ASP 139
-232 GLU 137 ARG 140
-233 GLU 137 LYS 141
-234 ALA 138 ARG 140
-235 ALA 138 LYS 141
-236 ALA 138 PHE 142
-237 ASP 139 LYS 141
-238 ASP 139 PHE 142
-239 ASP 139 GLU 143
-240 ARG 140 PHE 142
-241 ARG 140 GLU 143
-242 LYS 141 GLU 143
-243 LYS 141 GLU 144
-244 PHE 142 GLU 144
-245 PHE 142 LEU 145
-246 GLU 143 LEU 145
-247 GLU 143 VAL 146
-248 GLU 144 VAL 146
-249 GLU 144 GLN 147
-250 LEU 145 GLN 147
-251 LEU 145 THR 148
-252 LEU 145 ARG 149
-253 VAL 146 THR 148
-254 VAL 146 ARG 149
-255 VAL 146 ASN 150
-256 GLN 147 ARG 149
-257 GLN 147 ASN 150
-258 THR 148 ASN 150
-259 THR 148 GLN 151
-260 ARG 149 GLN 151
-261 ARG 149 GLY 152
-262 ASN 150 GLY 152
-263 ASN 150 ASP 153
-264 GLN 151 ASP 153
-265 GLN 151 HIS 154
-266 GLN 151 LEU 155
-267 GLY 152 HIS 154
-268 GLY 152 LEU 155
-269 GLY 152 LEU 156
-270 ASP 153 LEU 155
-271 ASP 153 LEU 156
-272 ASP 153 HIS 157
-273 HIS 154 LEU 156
-274 HIS 154 HIS 157
-275 HIS 154 SER 158
-276 LEU 155 HIS 157
-277 LEU 155 SER 158
-278 LEU 155 THR 159
-279 LEU 156 SER 158
-280 LEU 156 THR 159
-281 HIS 157 THR 159
-282 HIS 157 ARG 160
-283 SER 158 ARG 160
-284 SER 158 LYS 161
-285 SER 158 GLN 162
-286 THR 159 LYS 161
-287 THR 159 GLN 162
-288 ARG 160 GLN 162
-289 ARG 160 VAL 163
-290 LYS 161 VAL 163
-291 LYS 161 GLU 164
-292 GLN 162 GLU 164
-293 GLN 162 GLU 165
-294 VAL 163 GLU 165
-295 VAL 163 ALA 166
-296 GLU 164 ALA 166
-297 GLU 165 GLY 167
-298 ALA 166 ASP 168
-299 ALA 166 LYS 169
-300 GLY 167 LYS 169
-301 ASP 168 LEU 170
-302 LEU 170 ALA 172
-303 LEU 170 ASP 173
-304 LEU 170 ASP 174
-305 PRO 171 ASP 173
-306 PRO 171 ASP 174
-307 PRO 171 LYS 175
-308 ALA 172 ASP 174
-309 ALA 172 LYS 175
-310 ASP 173 LYS 175
-311 ASP 173 THR 176
-312 ASP 174 THR 176
-313 ASP 174 ALA 177
-314 LYS 175 ALA 177
-315 LYS 175 ILE 178
-316 THR 176 ILE 178
-317 THR 176 GLU 179
-318 ALA 177 GLU 179
-319 ALA 177 SER 180
-320 ALA 177 ALA 181
-321 ILE 178 SER 180
-322 ILE 178 ALA 181
-323 ILE 178 LEU 182
-324 GLU 179 ALA 181
-325 GLU 179 LEU 182
-326 SER 180 LEU 182
-327 SER 180 THR 183
-328 ALA 181 THR 183
-329 ALA 181 ALA 184
-330 ALA 181 LEU 185
-331 LEU 182 ALA 184
-332 LEU 182 LEU 185
-333 THR 183 LEU 185
-334 THR 183 GLU 186
-335 ALA 184 GLU 186
-336 ALA 184 THR 187
-337 ALA 184 ALA 188
-338 LEU 185 THR 187
-339 LEU 185 ALA 188
-340 GLU 186 ALA 188
-341 GLU 186 LEU 189
-342 THR 187 LEU 189
-343 THR 187 LYS 190
-344 ALA 188 LYS 190
-345 LEU 189 GLY 191
-346 GLY 191 ASP 193
-347 GLU 192 LYS 194
-348 ASP 193 ALA 195
-349 ASP 193 ALA 196
-350 LYS 194 ALA 196
-351 LYS 194 ILE 197
-352 LYS 194 GLU 198
-353 ALA 195 ILE 197
-354 ALA 195 GLU 198
-355 ALA 195 ALA 199
-356 ALA 196 GLU 198
-357 ALA 196 ALA 199
-358 ILE 197 ALA 199
-359 ILE 197 LYS 200
-360 GLU 198 LYS 200
-361 GLU 198 MET 201
-362 ALA 199 MET 201
-363 ALA 199 GLN 202
-364 LYS 200 GLN 202
-365 LYS 200 GLU 203
-366 LYS 200 LEU 204
-367 MET 201 GLU 203
-368 MET 201 LEU 204
-369 MET 201 ALA 205
-370 GLN 202 LEU 204
-371 GLN 202 ALA 205
-372 GLU 203 ALA 205
-373 GLU 203 GLN 206
-374 LEU 204 GLN 206
-375 LEU 204 VAL 207
-376 ALA 205 VAL 207
-377 ALA 205 SER 208
-378 GLN 206 SER 208
-379 VAL 207 GLN 209
-380 SER 208 LYS 210
-381 SER 208 LEU 211
-382 GLN 209 LEU 211
-383 GLN 209 MET 212
-384 LYS 210 MET 212
-385 LYS 210 GLU 213
-386 LYS 210 ILE 214
-387 LEU 211 GLU 213
-388 LEU 211 ILE 214
-389 LEU 211 ALA 215
-390 MET 212 ILE 214
-391 MET 212 ALA 215
-392 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -212.119427703367
- VDW energy between peptide-group centers: -380.001129325201
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.61723
- 2 VAL 7 ASN 28 -0.65262
- 3 VAL 7 THR 29 -0.65933
- 4 THR 8 LYS 27 -0.33071
- 5 PRO 9 LYS 27 -0.41280
- 6 LEU 10 ALA 26 -0.48850
- 7 LEU 10 GLN 55 -0.47768
- 8 SER 11 ILE 25 -0.78945
- 9 SER 11 GLN 55 -0.95103
- 10 LEU 12 THR 23 -0.48111
- 11 LEU 12 LEU 24 -0.39347
- 12 LEU 12 LEU 54 -0.53858
- 13 GLY 13 THR 22 -0.30462
- 14 GLY 13 VAL 53 -0.44982
- 15 ILE 14 MET 21 -0.37242
- 16 GLU 15 GLY 19 -0.66033
- 17 GLU 15 VAL 20 -0.85320
- 18 THR 16 GLY 18 -1.86432
- 19 GLY 19 ARG 60 -0.64670
- 20 VAL 20 LYS 59 -0.48696
- 21 VAL 20 ARG 60 -0.71099
- 22 ALA 26 ASN 28 -0.54130
- 23 PRO 32 ILE 91 -0.41284
- 24 THR 33 ASP 90 -0.49292
- 25 LYS 34 THR 88 -0.31816
- 26 LYS 34 PHE 89 -0.43426
- 27 HIS 35 THR 88 -0.46329
- 28 SER 36 VAL 87 -0.47907
- 29 PHE 39 ARG 219 -0.87546
- 30 THR 41 ARG 80 -0.32561
- 31 ALA 42 ARG 80 -0.30976
- 32 GLU 43 ASN 45 -0.57389
- 33 GLU 43 PRO 79 -0.77335
- 34 ASP 44 ALA 78 -0.30694
- 35 SER 47 ASP 73 -0.32139
- 36 SER 47 GLY 74 -0.37943
- 37 ALA 48 LEU 72 -0.38373
- 38 VAL 49 THR 223 -0.78621
- 39 SER 50 PHE 70 -0.67221
- 40 ILE 51 GLN 69 -0.74150
- 41 HIS 52 GLY 68 -0.69664
- 42 VAL 53 SER 66 -1.09898
- 43 LEU 54 ASN 64 -0.38023
- 44 LEU 54 LYS 65 -0.60162
- 45 ARG 60 ALA 62 -1.02659
- 46 ALA 61 ASP 63 -0.87276
- 47 ILE 85 ALA 101 -0.68320
- 48 ILE 85 LYS 102 -0.36882
- 49 PHE 89 HIS 98 -0.45301
- 50 ASP 90 LEU 97 -0.69362
- 51 ILE 91 GLY 95 -0.45070
- 52 ILE 91 ILE 96 -0.43638
- 53 ASP 92 ASP 94 -0.97518
- 54 ILE 96 ILE 114 -0.33735
- 55 LEU 97 THR 113 -0.49909
- 56 HIS 98 ILE 112 -0.55432
- 57 VAL 99 LYS 111 -0.45293
- 58 SER 100 GLU 109 -0.47697
- 59 SER 100 GLN 110 -0.42640
- 60 ALA 101 LYS 108 -0.39694
- 61 LYS 102 GLY 107 -0.69688
- 62 LYS 102 LYS 108 -0.32592
- 63 ASP 103 ASN 105 -0.74698
- 64 LYS 115 SER 117 -0.96625
- 65 LEU 120 GLU 124 -0.44004
- 66 ASN 121 ASP 123 -1.23610
- 67 ASN 121 GLU 124 -0.70963
- 68 GLU 122 GLU 124 -1.70388
- 69 GLU 122 ILE 125 -0.47275
- 70 ASP 123 ILE 125 -0.83564
- 71 ASP 123 GLN 126 -0.36243
- 72 GLU 124 GLN 126 -1.32294
- 73 GLU 124 LYS 127 -0.55394
- 74 ILE 125 LYS 127 -1.52550
- 75 ILE 125 MET 128 -0.43612
- 76 GLN 126 MET 128 -1.37453
- 77 GLN 126 VAL 129 -0.75471
- 78 LYS 127 VAL 129 -1.62942
- 79 LYS 127 ARG 130 -0.58288
- 80 MET 128 ARG 130 -0.83521
- 81 MET 128 ASP 131 -0.45391
- 82 VAL 129 ASP 131 -1.02849
- 83 ASP 131 GLU 133 -1.31159
- 84 ASP 131 ALA 134 -0.43931
- 85 ALA 132 ALA 134 -0.95627
- 86 ALA 132 ASN 135 -0.66461
- 87 GLU 133 ASN 135 -1.63380
- 88 ASN 135 GLU 137 -1.19708
- 89 ASN 135 ALA 138 -0.45747
- 90 ALA 136 ALA 138 -1.13819
- 91 ALA 136 ASP 139 -0.59881
- 92 GLU 137 ASP 139 -2.21080
- 93 GLU 137 ARG 140 -0.72649
- 94 ALA 138 ARG 140 -1.25499
- 95 ALA 138 LYS 141 -0.60382
- 96 ASP 139 LYS 141 -1.24001
- 97 ASP 139 PHE 142 -0.33460
- 98 ARG 140 PHE 142 -0.56480
- 99 ARG 140 GLU 143 -0.39778
-100 LYS 141 GLU 143 -1.51449
-101 LYS 141 GLU 144 -0.42228
-102 PHE 142 GLU 144 -0.88346
-103 PHE 142 LEU 145 -0.41993
-104 GLU 143 LEU 145 -1.63436
-105 GLU 143 VAL 146 -0.44370
-106 GLU 144 VAL 146 -0.77249
-107 GLU 144 GLN 147 -0.36214
-108 LEU 145 GLN 147 -1.11914
-109 LEU 145 THR 148 -0.33643
-110 VAL 146 THR 148 -0.65318
-111 VAL 146 ARG 149 -0.42493
-112 GLN 147 ARG 149 -1.27110
-113 GLN 147 ASN 150 -0.47352
-114 THR 148 ASN 150 -0.94830
-115 THR 148 GLN 151 -0.31799
-116 ARG 149 GLN 151 -1.37921
-117 ARG 149 GLY 152 -0.49967
-118 ASN 150 GLY 152 -1.07326
-119 ASN 150 ASP 153 -0.36262
-120 GLN 151 ASP 153 -1.18989
-121 GLN 151 HIS 154 -0.60302
-122 GLY 152 HIS 154 -2.11069
-123 GLY 152 LEU 155 -0.79736
-124 ASP 153 LEU 155 -1.20960
-125 ASP 153 LEU 156 -0.51919
-126 HIS 154 LEU 156 -1.00343
-127 HIS 154 HIS 157 -0.47087
-128 LEU 155 HIS 157 -0.87131
-129 LEU 155 SER 158 -0.51445
-130 LEU 156 SER 158 -1.07075
-131 LEU 156 THR 159 -0.57973
-132 HIS 157 THR 159 -1.04133
-133 SER 158 ARG 160 -0.54090
-134 SER 158 LYS 161 -0.36857
-135 THR 159 LYS 161 -1.15702
-136 THR 159 GLN 162 -0.30245
-137 ARG 160 GLN 162 -0.58134
-138 LYS 161 VAL 163 -1.26730
-139 LYS 161 GLU 164 -0.33180
-140 GLN 162 GLU 164 -0.71206
-141 VAL 163 GLU 165 -1.05434
-142 VAL 163 ALA 166 -0.47077
-143 GLU 164 ALA 166 -1.59472
-144 ALA 166 ASP 168 -1.04819
-145 ALA 166 LYS 169 -0.45289
-146 GLY 167 LYS 169 -0.70162
-147 PRO 171 ASP 173 -1.21672
-148 PRO 171 ASP 174 -0.62025
-149 ALA 172 ASP 174 -1.31405
-150 ALA 172 LYS 175 -0.44282
-151 ASP 173 LYS 175 -0.82836
-152 ASP 174 THR 176 -0.78540
-153 LYS 175 ALA 177 -0.78302
-154 LYS 175 ILE 178 -0.36469
-155 THR 176 ILE 178 -0.87928
-156 THR 176 GLU 179 -0.37344
-157 ALA 177 GLU 179 -0.99587
-158 ALA 177 SER 180 -0.57073
-159 ILE 178 SER 180 -1.43188
-160 ILE 178 ALA 181 -0.64496
-161 GLU 179 ALA 181 -1.03882
-162 GLU 179 LEU 182 -0.40810
-163 SER 180 LEU 182 -0.97391
-164 SER 180 THR 183 -0.38782
-165 ALA 181 THR 183 -1.01546
-166 ALA 181 ALA 184 -0.47335
-167 LEU 182 ALA 184 -1.17153
-168 LEU 182 LEU 185 -0.51128
-169 THR 183 LEU 185 -1.15084
-170 THR 183 GLU 186 -0.42987
-171 ALA 184 GLU 186 -1.07535
-172 ALA 184 THR 187 -0.49646
-173 LEU 185 THR 187 -1.18810
-174 LEU 185 ALA 188 -0.49224
-175 GLU 186 ALA 188 -1.03133
-176 GLU 186 LEU 189 -0.36845
-177 THR 187 LEU 189 -1.15720
-178 ALA 188 LYS 190 -0.80688
-179 ASP 193 ALA 195 -1.05893
-180 ASP 193 ALA 196 -0.40634
-181 LYS 194 ALA 196 -1.08234
-182 LYS 194 ILE 197 -0.58555
-183 ALA 195 ILE 197 -1.33666
-184 ALA 195 GLU 198 -0.73377
-185 ALA 196 GLU 198 -1.29807
-186 ALA 196 ALA 199 -0.33075
-187 ILE 197 ALA 199 -0.64661
-188 ILE 197 LYS 200 -0.33527
-189 GLU 198 LYS 200 -0.98401
-190 GLU 198 MET 201 -0.41109
-191 ALA 199 MET 201 -1.07518
-192 ALA 199 GLN 202 -0.59363
-193 LYS 200 GLN 202 -2.21146
-194 LYS 200 GLU 203 -0.63863
-195 MET 201 GLU 203 -1.04154
-196 MET 201 LEU 204 -0.45206
-197 GLN 202 LEU 204 -1.22075
-198 GLN 202 ALA 205 -0.58636
-199 GLU 203 ALA 205 -1.18057
-200 GLU 203 GLN 206 -0.36830
-201 LEU 204 GLN 206 -0.95001
-202 LEU 204 VAL 207 -0.43054
-203 ALA 205 VAL 207 -0.74060
-204 SER 208 LYS 210 -0.86121
-205 SER 208 LEU 211 -0.32754
-206 GLN 209 LEU 211 -0.73460
-207 GLN 209 MET 212 -0.34888
-208 LYS 210 MET 212 -1.33544
-209 LYS 210 GLU 213 -0.49350
-210 LEU 211 GLU 213 -1.19882
-211 LEU 211 ILE 214 -0.63268
-212 MET 212 ILE 214 -1.21182
-213 MET 212 ALA 215 -0.53017
-214 GLU 213 ALA 215 -0.90253
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.61723
- 2 VAL 7 THR 29 -0.65933
- 3 PRO 9 LYS 27 -0.41280
- 4 LEU 10 ALA 26 -0.48850
- 5 SER 11 ILE 25 -0.78945
- 6 SER 11 GLN 55 -0.95103
- 7 LEU 12 THR 23 -0.48111
- 8 LEU 12 LEU 54 -0.53858
- 9 GLY 13 THR 22 -0.30462
- 10 GLY 13 VAL 53 -0.44982
- 11 ILE 14 MET 21 -0.37242
- 12 GLU 15 VAL 20 -0.85320
- 13 THR 16 GLY 18 -1.86432
- 14 VAL 20 ARG 60 -0.71099
- 15 ALA 26 ASN 28 -0.54130
- 16 PRO 32 ILE 91 -0.41284
- 17 THR 33 ASP 90 -0.49292
- 18 LYS 34 PHE 89 -0.43426
- 19 HIS 35 THR 88 -0.46329
- 20 SER 36 VAL 87 -0.47907
- 21 PHE 39 ARG 219 -0.87546
- 22 THR 41 ARG 80 -0.32561
- 23 GLU 43 ASN 45 -0.57389
- 24 GLU 43 PRO 79 -0.77335
- 25 ASP 44 ALA 78 -0.30694
- 26 SER 47 GLY 74 -0.37943
- 27 ALA 48 LEU 72 -0.38373
- 28 VAL 49 THR 223 -0.78621
- 29 SER 50 PHE 70 -0.67221
- 30 ILE 51 GLN 69 -0.74150
- 31 HIS 52 GLY 68 -0.69664
- 32 VAL 53 SER 66 -1.09898
- 33 LEU 54 LYS 65 -0.60162
- 34 ARG 60 ALA 62 -1.02659
- 35 ALA 61 ASP 63 -0.87276
- 36 ILE 85 ALA 101 -0.68320
- 37 PHE 89 HIS 98 -0.45301
- 38 ASP 90 LEU 97 -0.69362
- 39 ILE 91 GLY 95 -0.45070
- 40 ASP 92 ASP 94 -0.97518
- 41 ILE 96 ILE 114 -0.33735
- 42 LEU 97 THR 113 -0.49909
- 43 HIS 98 ILE 112 -0.55432
- 44 VAL 99 LYS 111 -0.45293
- 45 SER 100 GLU 109 -0.47697
- 46 ALA 101 LYS 108 -0.39694
- 47 LYS 102 GLY 107 -0.69688
- 48 ASP 103 ASN 105 -0.74698
- 49 LYS 115 SER 117 -0.96625
- 50 LEU 120 GLU 124 -0.44004
- 51 ASN 121 ASP 123 -1.23610
- 52 ASN 121 GLU 124 -0.70963
- 53 GLU 122 GLU 124 -1.70388
- 54 GLU 122 ILE 125 -0.47275
- 55 ASP 123 ILE 125 -0.83564
- 56 ASP 123 GLN 126 -0.36243
- 57 GLU 124 GLN 126 -1.32294
- 58 GLU 124 LYS 127 -0.55394
- 59 ILE 125 LYS 127 -1.52550
- 60 ILE 125 MET 128 -0.43612
- 61 GLN 126 MET 128 -1.37453
- 62 GLN 126 VAL 129 -0.75471
- 63 LYS 127 VAL 129 -1.62942
- 64 LYS 127 ARG 130 -0.58288
- 65 MET 128 ARG 130 -0.83521
- 66 MET 128 ASP 131 -0.45391
- 67 VAL 129 ASP 131 -1.02849
- 68 ASP 131 GLU 133 -1.31159
- 69 ASP 131 ALA 134 -0.43931
- 70 ALA 132 ALA 134 -0.95627
- 71 ALA 132 ASN 135 -0.66461
- 72 GLU 133 ASN 135 -1.63380
- 73 ASN 135 GLU 137 -1.19708
- 74 ASN 135 ALA 138 -0.45747
- 75 ALA 136 ALA 138 -1.13819
- 76 ALA 136 ASP 139 -0.59881
- 77 GLU 137 ASP 139 -2.21080
- 78 GLU 137 ARG 140 -0.72649
- 79 ALA 138 ARG 140 -1.25499
- 80 ALA 138 LYS 141 -0.60382
- 81 ASP 139 LYS 141 -1.24001
- 82 ASP 139 PHE 142 -0.33460
- 83 ARG 140 PHE 142 -0.56480
- 84 ARG 140 GLU 143 -0.39778
- 85 LYS 141 GLU 143 -1.51449
- 86 LYS 141 GLU 144 -0.42228
- 87 PHE 142 GLU 144 -0.88346
- 88 PHE 142 LEU 145 -0.41993
- 89 GLU 143 LEU 145 -1.63436
- 90 GLU 143 VAL 146 -0.44370
- 91 GLU 144 VAL 146 -0.77249
- 92 GLU 144 GLN 147 -0.36214
- 93 LEU 145 GLN 147 -1.11914
- 94 LEU 145 THR 148 -0.33643
- 95 VAL 146 THR 148 -0.65318
- 96 VAL 146 ARG 149 -0.42493
- 97 GLN 147 ARG 149 -1.27110
- 98 GLN 147 ASN 150 -0.47352
- 99 THR 148 ASN 150 -0.94830
-100 THR 148 GLN 151 -0.31799
-101 ARG 149 GLN 151 -1.37921
-102 ARG 149 GLY 152 -0.49967
-103 ASN 150 GLY 152 -1.07326
-104 ASN 150 ASP 153 -0.36262
-105 GLN 151 ASP 153 -1.18989
-106 GLN 151 HIS 154 -0.60302
-107 GLY 152 HIS 154 -2.11069
-108 GLY 152 LEU 155 -0.79736
-109 ASP 153 LEU 155 -1.20960
-110 ASP 153 LEU 156 -0.51919
-111 HIS 154 LEU 156 -1.00343
-112 HIS 154 HIS 157 -0.47087
-113 LEU 155 HIS 157 -0.87131
-114 LEU 155 SER 158 -0.51445
-115 LEU 156 SER 158 -1.07075
-116 LEU 156 THR 159 -0.57973
-117 HIS 157 THR 159 -1.04133
-118 SER 158 ARG 160 -0.54090
-119 SER 158 LYS 161 -0.36857
-120 THR 159 LYS 161 -1.15702
-121 THR 159 GLN 162 -0.30245
-122 ARG 160 GLN 162 -0.58134
-123 LYS 161 VAL 163 -1.26730
-124 LYS 161 GLU 164 -0.33180
-125 GLN 162 GLU 164 -0.71206
-126 VAL 163 GLU 165 -1.05434
-127 VAL 163 ALA 166 -0.47077
-128 GLU 164 ALA 166 -1.59472
-129 ALA 166 ASP 168 -1.04819
-130 ALA 166 LYS 169 -0.45289
-131 GLY 167 LYS 169 -0.70162
-132 PRO 171 ASP 173 -1.21672
-133 PRO 171 ASP 174 -0.62025
-134 ALA 172 ASP 174 -1.31405
-135 ALA 172 LYS 175 -0.44282
-136 ASP 173 LYS 175 -0.82836
-137 ASP 174 THR 176 -0.78540
-138 LYS 175 ALA 177 -0.78302
-139 LYS 175 ILE 178 -0.36469
-140 THR 176 ILE 178 -0.87928
-141 THR 176 GLU 179 -0.37344
-142 ALA 177 GLU 179 -0.99587
-143 ALA 177 SER 180 -0.57073
-144 ILE 178 SER 180 -1.43188
-145 ILE 178 ALA 181 -0.64496
-146 GLU 179 ALA 181 -1.03882
-147 GLU 179 LEU 182 -0.40810
-148 SER 180 LEU 182 -0.97391
-149 SER 180 THR 183 -0.38782
-150 ALA 181 THR 183 -1.01546
-151 ALA 181 ALA 184 -0.47335
-152 LEU 182 ALA 184 -1.17153
-153 LEU 182 LEU 185 -0.51128
-154 THR 183 LEU 185 -1.15084
-155 THR 183 GLU 186 -0.42987
-156 ALA 184 GLU 186 -1.07535
-157 ALA 184 THR 187 -0.49646
-158 LEU 185 THR 187 -1.18810
-159 LEU 185 ALA 188 -0.49224
-160 GLU 186 ALA 188 -1.03133
-161 GLU 186 LEU 189 -0.36845
-162 THR 187 LEU 189 -1.15720
-163 ALA 188 LYS 190 -0.80688
-164 ASP 193 ALA 195 -1.05893
-165 ASP 193 ALA 196 -0.40634
-166 LYS 194 ALA 196 -1.08234
-167 LYS 194 ILE 197 -0.58555
-168 ALA 195 ILE 197 -1.33666
-169 ALA 195 GLU 198 -0.73377
-170 ALA 196 GLU 198 -1.29807
-171 ALA 196 ALA 199 -0.33075
-172 ILE 197 ALA 199 -0.64661
-173 ILE 197 LYS 200 -0.33527
-174 GLU 198 LYS 200 -0.98401
-175 GLU 198 MET 201 -0.41109
-176 ALA 199 MET 201 -1.07518
-177 ALA 199 GLN 202 -0.59363
-178 LYS 200 GLN 202 -2.21146
-179 LYS 200 GLU 203 -0.63863
-180 MET 201 GLU 203 -1.04154
-181 MET 201 LEU 204 -0.45206
-182 GLN 202 LEU 204 -1.22075
-183 GLN 202 ALA 205 -0.58636
-184 GLU 203 ALA 205 -1.18057
-185 GLU 203 GLN 206 -0.36830
-186 LEU 204 GLN 206 -0.95001
-187 LEU 204 VAL 207 -0.43054
-188 ALA 205 VAL 207 -0.74060
-189 SER 208 LYS 210 -0.86121
-190 SER 208 LEU 211 -0.32754
-191 GLN 209 LEU 211 -0.73460
-192 GLN 209 MET 212 -0.34888
-193 LYS 210 MET 212 -1.33544
-194 LYS 210 GLU 213 -0.49350
-195 LEU 211 GLU 213 -1.19882
-196 LEU 211 ILE 214 -0.63268
-197 MET 212 ILE 214 -1.21182
-198 MET 212 ALA 215 -0.53017
-199 GLU 213 ALA 215 -0.90253
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 174 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 10 13 55 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 95 99 114 110
-antiparallel beta 7 99 102 109 106
- UNRES seq:
- beta 9 12 28 25
- beta 11 14 56 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 96 100 115 111
- beta 100 103 110 107
- helix 122 133
- helix 136 161
- helix 175 191
- helix 194 209
- helix 210 216
- roznica 0.404438030912883 1
- roznica 0.406057003961135 1
- roznica 0.407685613716998 1
- roznica 0.409322358334576 1
- roznica 0.410965641948307 1
- roznica 0.412613764407831 1
- roznica 0.414264912493520 1
- roznica 0.415917152880108 1
- roznica 0.417568427069508 1
- roznica 0.419216548419376 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 ILE 14 VAL 20
- 37 ILE 14 MET 21
- 38 ILE 14 ILE 51
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 GLY 19 ALA 61
- 54 VAL 20 LYS 59
- 55 VAL 20 ARG 60
- 56 THR 23 ILE 25
- 57 ALA 26 ASN 28
- 58 LYS 27 THR 29
- 59 THR 30 PRO 32
- 60 ILE 31 ILE 91
- 61 ILE 31 ASP 92
- 62 PRO 32 ASP 90
- 63 PRO 32 ILE 91
- 64 THR 33 PHE 89
- 65 THR 33 ASP 90
- 66 LYS 34 THR 88
- 67 LYS 34 PHE 89
- 68 HIS 35 VAL 87
- 69 HIS 35 THR 88
- 70 SER 36 GLU 86
- 71 SER 36 VAL 87
- 72 GLN 37 GLU 86
- 73 VAL 38 ASN 218
- 74 PHE 39 PRO 83
- 75 PHE 39 GLN 84
- 76 PHE 39 ASN 218
- 77 PHE 39 ARG 219
- 78 PHE 39 LEU 220
- 79 SER 40 ALA 42
- 80 SER 40 ARG 80
- 81 SER 40 GLY 81
- 82 SER 40 MET 82
- 83 SER 40 PRO 83
- 84 SER 40 ARG 219
- 85 SER 40 LEU 220
- 86 THR 41 GLU 43
- 87 THR 41 ARG 80
- 88 THR 41 LEU 220
- 89 THR 41 LEU 221
- 90 ALA 42 PRO 79
- 91 ALA 42 ARG 80
- 92 GLU 43 ASN 45
- 93 GLU 43 PRO 79
- 94 GLU 43 ARG 80
- 95 ASP 44 GLN 46
- 96 ASP 44 PRO 77
- 97 ASP 44 ALA 78
- 98 ASP 44 PRO 79
- 99 ASN 45 SER 47
-100 GLN 46 ALA 48
-101 SER 47 ASP 73
-102 SER 47 GLY 74
-103 ALA 48 ASN 71
-104 ALA 48 LEU 72
-105 ALA 48 ASP 73
-106 ALA 48 THR 223
-107 VAL 49 PHE 70
-108 VAL 49 ASN 71
-109 VAL 49 LEU 222
-110 VAL 49 THR 223
-111 SER 50 GLN 69
-112 SER 50 PHE 70
-113 ILE 51 GLY 68
-114 ILE 51 GLN 69
-115 HIS 52 SER 66
-116 HIS 52 LEU 67
-117 HIS 52 GLY 68
-118 HIS 52 GLN 69
-119 VAL 53 LYS 65
-120 VAL 53 SER 66
-121 VAL 53 LEU 67
-122 LEU 54 ASN 64
-123 LEU 54 LYS 65
-124 LEU 54 SER 66
-125 GLN 55 ASN 64
-126 GLY 56 ARG 58
-127 GLU 57 LYS 59
-128 ARG 58 ARG 60
-129 LYS 59 ALA 61
-130 ARG 60 ALA 62
-131 ARG 60 ASP 63
-132 ALA 61 ASP 63
-133 ALA 62 ASN 64
-134 LYS 65 LEU 67
-135 SER 66 GLY 68
-136 LEU 72 GLY 74
-137 ILE 75 PRO 77
-138 ALA 78 ARG 80
-139 PRO 79 GLY 81
-140 ARG 80 MET 82
-141 GLY 81 PRO 83
-142 ILE 85 ALA 101
-143 ILE 85 LYS 102
-144 ILE 85 ASP 103
-145 GLU 86 SER 100
-146 GLU 86 ALA 101
-147 VAL 87 VAL 99
-148 VAL 87 SER 100
-149 THR 88 HIS 98
-150 THR 88 VAL 99
-151 PHE 89 LEU 97
-152 PHE 89 HIS 98
-153 ASP 90 ILE 96
-154 ASP 90 LEU 97
-155 ILE 91 ALA 93
-156 ILE 91 ASP 94
-157 ILE 91 GLY 95
-158 ILE 91 ILE 96
-159 ILE 91 LEU 97
-160 ASP 92 ASP 94
-161 ASP 92 GLY 95
-162 ALA 93 GLY 95
-163 GLY 95 LYS 115
-164 ILE 96 THR 113
-165 ILE 96 ILE 114
-166 ILE 96 LYS 115
-167 LEU 97 ILE 112
-168 LEU 97 THR 113
-169 HIS 98 LYS 111
-170 HIS 98 ILE 112
-171 HIS 98 THR 113
-172 VAL 99 GLN 110
-173 VAL 99 LYS 111
-174 SER 100 GLU 109
-175 SER 100 GLN 110
-176 ALA 101 LYS 108
-177 ALA 101 GLU 109
-178 LYS 102 LYS 104
-179 LYS 102 ASN 105
-180 LYS 102 SER 106
-181 LYS 102 GLY 107
-182 LYS 102 LYS 108
-183 ASP 103 ASN 105
-184 ASP 103 SER 106
-185 LYS 104 SER 106
-186 ASN 105 GLY 107
-187 SER 106 LYS 108
-188 ILE 114 ALA 116
-189 ILE 114 SER 117
-190 LYS 115 SER 117
-191 ALA 116 SER 118
-192 LEU 120 GLU 122
-193 LEU 120 ASP 123
-194 LEU 120 GLU 124
-195 ASN 121 ASP 123
-196 ASN 121 GLU 124
-197 ASN 121 ILE 125
-198 GLU 122 GLU 124
-199 GLU 122 ILE 125
-200 ASP 123 ILE 125
-201 ASP 123 GLN 126
-202 GLU 124 GLN 126
-203 GLU 124 LYS 127
-204 ILE 125 LYS 127
-205 ILE 125 MET 128
-206 GLN 126 MET 128
-207 GLN 126 VAL 129
-208 GLN 126 ARG 130
-209 LYS 127 VAL 129
-210 LYS 127 ARG 130
-211 LYS 127 ASP 131
-212 MET 128 ARG 130
-213 MET 128 ASP 131
-214 VAL 129 ASP 131
-215 VAL 129 ALA 132
-216 ARG 130 ALA 132
-217 ARG 130 GLU 133
-218 ASP 131 GLU 133
-219 ASP 131 ALA 134
-220 ASP 131 ASN 135
-221 ALA 132 ALA 134
-222 ALA 132 ASN 135
-223 GLU 133 ASN 135
-224 ALA 134 ALA 136
-225 ASN 135 GLU 137
-226 ASN 135 ALA 138
-227 ALA 136 ALA 138
-228 ALA 136 ASP 139
-229 ALA 136 ARG 140
-230 GLU 137 ASP 139
-231 GLU 137 ARG 140
-232 GLU 137 LYS 141
-233 ALA 138 ARG 140
-234 ALA 138 LYS 141
-235 ALA 138 PHE 142
-236 ASP 139 LYS 141
-237 ASP 139 PHE 142
-238 ASP 139 GLU 143
-239 ARG 140 PHE 142
-240 ARG 140 GLU 143
-241 LYS 141 GLU 143
-242 LYS 141 GLU 144
-243 PHE 142 GLU 144
-244 PHE 142 LEU 145
-245 GLU 143 LEU 145
-246 GLU 143 VAL 146
-247 GLU 144 VAL 146
-248 GLU 144 GLN 147
-249 LEU 145 GLN 147
-250 LEU 145 THR 148
-251 LEU 145 ARG 149
-252 VAL 146 THR 148
-253 VAL 146 ARG 149
-254 VAL 146 ASN 150
-255 GLN 147 ARG 149
-256 GLN 147 ASN 150
-257 THR 148 ASN 150
-258 THR 148 GLN 151
-259 ARG 149 GLN 151
-260 ARG 149 GLY 152
-261 ASN 150 GLY 152
-262 ASN 150 ASP 153
-263 GLN 151 ASP 153
-264 GLN 151 HIS 154
-265 GLN 151 LEU 155
-266 GLY 152 HIS 154
-267 GLY 152 LEU 155
-268 GLY 152 LEU 156
-269 ASP 153 LEU 155
-270 ASP 153 LEU 156
-271 ASP 153 HIS 157
-272 HIS 154 LEU 156
-273 HIS 154 HIS 157
-274 HIS 154 SER 158
-275 LEU 155 HIS 157
-276 LEU 155 SER 158
-277 LEU 155 THR 159
-278 LEU 156 SER 158
-279 LEU 156 THR 159
-280 HIS 157 THR 159
-281 HIS 157 ARG 160
-282 SER 158 ARG 160
-283 SER 158 LYS 161
-284 SER 158 GLN 162
-285 THR 159 LYS 161
-286 THR 159 GLN 162
-287 ARG 160 GLN 162
-288 ARG 160 VAL 163
-289 LYS 161 VAL 163
-290 LYS 161 GLU 164
-291 GLN 162 GLU 164
-292 GLN 162 GLU 165
-293 VAL 163 GLU 165
-294 VAL 163 ALA 166
-295 GLU 164 ALA 166
-296 GLU 165 GLY 167
-297 ALA 166 ASP 168
-298 ALA 166 LYS 169
-299 GLY 167 LYS 169
-300 ASP 168 LEU 170
-301 LEU 170 ALA 172
-302 LEU 170 ASP 173
-303 LEU 170 ASP 174
-304 PRO 171 ASP 173
-305 PRO 171 ASP 174
-306 PRO 171 LYS 175
-307 ALA 172 ASP 174
-308 ALA 172 LYS 175
-309 ASP 173 LYS 175
-310 ASP 173 THR 176
-311 ASP 174 THR 176
-312 ASP 174 ALA 177
-313 LYS 175 ALA 177
-314 LYS 175 ILE 178
-315 THR 176 ILE 178
-316 THR 176 GLU 179
-317 ALA 177 GLU 179
-318 ALA 177 SER 180
-319 ALA 177 ALA 181
-320 ILE 178 SER 180
-321 ILE 178 ALA 181
-322 ILE 178 LEU 182
-323 GLU 179 ALA 181
-324 GLU 179 LEU 182
-325 SER 180 LEU 182
-326 SER 180 THR 183
-327 ALA 181 THR 183
-328 ALA 181 ALA 184
-329 LEU 182 ALA 184
-330 LEU 182 LEU 185
-331 THR 183 LEU 185
-332 THR 183 GLU 186
-333 ALA 184 GLU 186
-334 ALA 184 THR 187
-335 ALA 184 ALA 188
-336 LEU 185 THR 187
-337 LEU 185 ALA 188
-338 GLU 186 ALA 188
-339 GLU 186 LEU 189
-340 THR 187 LEU 189
-341 THR 187 LYS 190
-342 ALA 188 LYS 190
-343 LEU 189 GLY 191
-344 GLY 191 ASP 193
-345 GLU 192 LYS 194
-346 ASP 193 ALA 195
-347 ASP 193 ALA 196
-348 ASP 193 ILE 197
-349 LYS 194 ALA 196
-350 LYS 194 ILE 197
-351 LYS 194 GLU 198
-352 ALA 195 ILE 197
-353 ALA 195 GLU 198
-354 ALA 195 ALA 199
-355 ALA 196 GLU 198
-356 ALA 196 ALA 199
-357 ILE 197 ALA 199
-358 ILE 197 LYS 200
-359 GLU 198 LYS 200
-360 GLU 198 MET 201
-361 ALA 199 MET 201
-362 ALA 199 GLN 202
-363 LYS 200 GLN 202
-364 LYS 200 GLU 203
-365 LYS 200 LEU 204
-366 MET 201 GLU 203
-367 MET 201 LEU 204
-368 MET 201 ALA 205
-369 GLN 202 LEU 204
-370 GLN 202 ALA 205
-371 GLU 203 ALA 205
-372 GLU 203 GLN 206
-373 LEU 204 GLN 206
-374 LEU 204 VAL 207
-375 ALA 205 VAL 207
-376 ALA 205 SER 208
-377 GLN 206 SER 208
-378 VAL 207 GLN 209
-379 SER 208 LYS 210
-380 SER 208 LEU 211
-381 GLN 209 LEU 211
-382 GLN 209 MET 212
-383 LYS 210 MET 212
-384 LYS 210 GLU 213
-385 LYS 210 ILE 214
-386 LEU 211 GLU 213
-387 LEU 211 ILE 214
-388 LEU 211 ALA 215
-389 MET 212 ILE 214
-390 MET 212 ALA 215
-391 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -213.235806350190
- VDW energy between peptide-group centers: -370.924567744562
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.61117
- 2 VAL 7 ASN 28 -0.64774
- 3 VAL 7 THR 29 -0.66253
- 4 THR 8 LYS 27 -0.32134
- 5 PRO 9 LYS 27 -0.40875
- 6 LEU 10 ALA 26 -0.49241
- 7 LEU 10 GLN 55 -0.48234
- 8 SER 11 ILE 25 -0.77946
- 9 SER 11 GLN 55 -0.95581
- 10 LEU 12 THR 23 -0.47388
- 11 LEU 12 LEU 24 -0.38491
- 12 LEU 12 LEU 54 -0.54306
- 13 GLY 13 THR 22 -0.30949
- 14 GLY 13 VAL 53 -0.46197
- 15 ILE 14 MET 21 -0.38233
- 16 GLU 15 GLY 19 -0.64656
- 17 GLU 15 VAL 20 -0.82345
- 18 THR 16 GLY 18 -1.85398
- 19 GLY 19 ARG 60 -0.64139
- 20 VAL 20 LYS 59 -0.49185
- 21 VAL 20 ARG 60 -0.70094
- 22 ALA 26 ASN 28 -0.54768
- 23 PRO 32 ILE 91 -0.40076
- 24 THR 33 ASP 90 -0.49121
- 25 LYS 34 THR 88 -0.31730
- 26 LYS 34 PHE 89 -0.42849
- 27 HIS 35 THR 88 -0.45316
- 28 SER 36 VAL 87 -0.48268
- 29 PHE 39 ARG 219 -0.87198
- 30 THR 41 ARG 80 -0.32059
- 31 ALA 42 ARG 80 -0.34243
- 32 GLU 43 ASN 45 -0.55688
- 33 GLU 43 PRO 79 -0.89038
- 34 ASP 44 ALA 78 -0.30847
- 35 SER 47 ASP 73 -0.32147
- 36 SER 47 GLY 74 -0.38958
- 37 ALA 48 LEU 72 -0.39646
- 38 VAL 49 THR 223 -0.80800
- 39 SER 50 PHE 70 -0.65201
- 40 ILE 51 GLN 69 -0.74119
- 41 HIS 52 GLY 68 -0.68346
- 42 VAL 53 SER 66 -1.07631
- 43 LEU 54 ASN 64 -0.37547
- 44 LEU 54 LYS 65 -0.60035
- 45 ARG 60 ALA 62 -1.03602
- 46 ALA 61 ASP 63 -0.86756
- 47 ILE 85 ALA 101 -0.66875
- 48 ILE 85 LYS 102 -0.37352
- 49 PHE 89 HIS 98 -0.44778
- 50 ASP 90 LEU 97 -0.68859
- 51 ILE 91 GLY 95 -0.45491
- 52 ILE 91 ILE 96 -0.43743
- 53 ASP 92 ASP 94 -0.99302
- 54 ILE 96 ILE 114 -0.33135
- 55 LEU 97 THR 113 -0.50103
- 56 HIS 98 ILE 112 -0.55033
- 57 VAL 99 LYS 111 -0.46224
- 58 SER 100 GLU 109 -0.48006
- 59 SER 100 GLN 110 -0.42925
- 60 ALA 101 LYS 108 -0.38223
- 61 LYS 102 GLY 107 -0.67215
- 62 LYS 102 LYS 108 -0.32231
- 63 ASP 103 ASN 105 -0.76414
- 64 LYS 115 SER 117 -0.97500
- 65 LEU 120 GLU 124 -0.45718
- 66 ASN 121 ASP 123 -1.25639
- 67 ASN 121 GLU 124 -0.79066
- 68 GLU 122 GLU 124 -1.93389
- 69 GLU 122 ILE 125 -0.48235
- 70 ASP 123 ILE 125 -0.77591
- 71 ASP 123 GLN 126 -0.33753
- 72 GLU 124 GLN 126 -1.20984
- 73 GLU 124 LYS 127 -0.55838
- 74 ILE 125 LYS 127 -1.63858
- 75 ILE 125 MET 128 -0.44166
- 76 GLN 126 MET 128 -1.45826
- 77 GLN 126 VAL 129 -0.79459
- 78 LYS 127 VAL 129 -1.52039
- 79 LYS 127 ARG 130 -0.56072
- 80 MET 128 ARG 130 -0.81332
- 81 MET 128 ASP 131 -0.45407
- 82 VAL 129 ASP 131 -1.04975
- 83 ASP 131 GLU 133 -1.21262
- 84 ASP 131 ALA 134 -0.42152
- 85 ALA 132 ALA 134 -0.93002
- 86 ALA 132 ASN 135 -0.73243
- 87 GLU 133 ASN 135 -1.94645
- 88 ASN 135 GLU 137 -1.09586
- 89 ASN 135 ALA 138 -0.43763
- 90 ALA 136 ALA 138 -1.13955
- 91 ALA 136 ASP 139 -0.60865
- 92 GLU 137 ASP 139 -2.47493
- 93 GLU 137 ARG 140 -0.77379
- 94 ALA 138 ARG 140 -1.24062
- 95 ALA 138 LYS 141 -0.61465
- 96 ASP 139 LYS 141 -1.23898
- 97 ASP 139 PHE 142 -0.30851
- 98 ARG 140 PHE 142 -0.52986
- 99 ARG 140 GLU 143 -0.37963
-100 LYS 141 GLU 143 -1.46745
-101 LYS 141 GLU 144 -0.42674
-102 PHE 142 GLU 144 -0.89492
-103 PHE 142 LEU 145 -0.43120
-104 GLU 143 LEU 145 -1.83359
-105 GLU 143 VAL 146 -0.46110
-106 GLU 144 VAL 146 -0.72993
-107 GLU 144 GLN 147 -0.35795
-108 LEU 145 GLN 147 -1.13762
-109 LEU 145 THR 148 -0.31261
-110 VAL 146 THR 148 -0.62360
-111 VAL 146 ARG 149 -0.40232
-112 GLN 147 ARG 149 -1.20158
-113 GLN 147 ASN 150 -0.46955
-114 THR 148 ASN 150 -0.97133
-115 THR 148 GLN 151 -0.32338
-116 ARG 149 GLN 151 -1.57398
-117 ARG 149 GLY 152 -0.53924
-118 ASN 150 GLY 152 -1.07952
-119 ASN 150 ASP 153 -0.35309
-120 GLN 151 ASP 153 -1.15767
-121 GLN 151 HIS 154 -0.58282
-122 GLY 152 HIS 154 -2.12796
-123 GLY 152 LEU 155 -0.79157
-124 ASP 153 LEU 155 -1.21344
-125 ASP 153 LEU 156 -0.52360
-126 HIS 154 LEU 156 -1.00593
-127 HIS 154 HIS 157 -0.47232
-128 LEU 155 HIS 157 -0.87538
-129 LEU 155 SER 158 -0.51764
-130 LEU 156 SER 158 -1.08740
-131 LEU 156 THR 159 -0.59618
-132 HIS 157 THR 159 -1.02970
-133 SER 158 ARG 160 -0.50076
-134 SER 158 LYS 161 -0.34377
-135 THR 159 LYS 161 -1.12047
-136 THR 159 GLN 162 -0.30485
-137 ARG 160 GLN 162 -0.57345
-138 LYS 161 VAL 163 -1.38342
-139 LYS 161 GLU 164 -0.32412
-140 GLN 162 GLU 164 -0.61469
-141 VAL 163 GLU 165 -0.99368
-142 VAL 163 ALA 166 -0.46493
-143 GLU 164 ALA 166 -1.73453
-144 ALA 166 ASP 168 -1.05946
-145 ALA 166 LYS 169 -0.46618
-146 GLY 167 LYS 169 -0.71508
-147 PRO 171 ASP 173 -1.23017
-148 PRO 171 ASP 174 -0.62409
-149 ALA 172 ASP 174 -1.32180
-150 ALA 172 LYS 175 -0.44192
-151 ASP 173 LYS 175 -0.82635
-152 ASP 174 THR 176 -0.79083
-153 LYS 175 ALA 177 -0.78046
-154 LYS 175 ILE 178 -0.36475
-155 THR 176 ILE 178 -0.89340
-156 THR 176 GLU 179 -0.37524
-157 ALA 177 GLU 179 -0.99076
-158 ALA 177 SER 180 -0.57775
-159 ILE 178 SER 180 -1.47640
-160 ILE 178 ALA 181 -0.64678
-161 GLU 179 ALA 181 -1.02119
-162 GLU 179 LEU 182 -0.40423
-163 SER 180 LEU 182 -0.97577
-164 SER 180 THR 183 -0.38703
-165 ALA 181 THR 183 -1.03106
-166 ALA 181 ALA 184 -0.47116
-167 LEU 182 ALA 184 -1.16565
-168 LEU 182 LEU 185 -0.51017
-169 THR 183 LEU 185 -1.15966
-170 THR 183 GLU 186 -0.43544
-171 ALA 184 GLU 186 -1.10428
-172 ALA 184 THR 187 -0.50365
-173 LEU 185 THR 187 -1.19350
-174 LEU 185 ALA 188 -0.49128
-175 GLU 186 ALA 188 -1.02236
-176 GLU 186 LEU 189 -0.36684
-177 THR 187 LEU 189 -1.16300
-178 ALA 188 LYS 190 -0.81443
-179 ASP 193 ALA 195 -1.06120
-180 ASP 193 ALA 196 -0.40390
-181 LYS 194 ALA 196 -1.05938
-182 LYS 194 ILE 197 -0.58650
-183 ALA 195 ILE 197 -1.36878
-184 ALA 195 GLU 198 -0.76215
-185 ALA 196 GLU 198 -1.32057
-186 ALA 196 ALA 199 -0.33250
-187 ILE 197 ALA 199 -0.64579
-188 ILE 197 LYS 200 -0.32319
-189 GLU 198 LYS 200 -0.92597
-190 GLU 198 MET 201 -0.39539
-191 ALA 199 MET 201 -1.08634
-192 ALA 199 GLN 202 -0.59433
-193 LYS 200 GLN 202 -2.32085
-194 LYS 200 GLU 203 -0.66351
-195 MET 201 GLU 203 -1.06891
-196 MET 201 LEU 204 -0.45653
-197 GLN 202 LEU 204 -1.21878
-198 GLN 202 ALA 205 -0.58286
-199 GLU 203 ALA 205 -1.16977
-200 GLU 203 GLN 206 -0.37003
-201 LEU 204 GLN 206 -0.96703
-202 LEU 204 VAL 207 -0.43171
-203 ALA 205 VAL 207 -0.73854
-204 SER 208 LYS 210 -0.86489
-205 SER 208 LEU 211 -0.32403
-206 GLN 209 LEU 211 -0.72812
-207 GLN 209 MET 212 -0.34464
-208 LYS 210 MET 212 -1.33094
-209 LYS 210 GLU 213 -0.49545
-210 LEU 211 GLU 213 -1.20898
-211 LEU 211 ILE 214 -0.64387
-212 MET 212 ILE 214 -1.23067
-213 MET 212 ALA 215 -0.53139
-214 GLU 213 ALA 215 -0.88535
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.61117
- 2 VAL 7 THR 29 -0.66253
- 3 PRO 9 LYS 27 -0.40875
- 4 LEU 10 ALA 26 -0.49241
- 5 SER 11 ILE 25 -0.77946
- 6 SER 11 GLN 55 -0.95581
- 7 LEU 12 THR 23 -0.47388
- 8 LEU 12 LEU 54 -0.54306
- 9 GLY 13 THR 22 -0.30949
- 10 GLY 13 VAL 53 -0.46197
- 11 ILE 14 MET 21 -0.38233
- 12 GLU 15 VAL 20 -0.82345
- 13 THR 16 GLY 18 -1.85398
- 14 VAL 20 ARG 60 -0.70094
- 15 ALA 26 ASN 28 -0.54768
- 16 PRO 32 ILE 91 -0.40076
- 17 THR 33 ASP 90 -0.49121
- 18 LYS 34 PHE 89 -0.42849
- 19 HIS 35 THR 88 -0.45316
- 20 SER 36 VAL 87 -0.48268
- 21 PHE 39 ARG 219 -0.87198
- 22 ALA 42 ARG 80 -0.34243
- 23 GLU 43 ASN 45 -0.55688
- 24 GLU 43 PRO 79 -0.89038
- 25 ASP 44 ALA 78 -0.30847
- 26 SER 47 GLY 74 -0.38958
- 27 ALA 48 LEU 72 -0.39646
- 28 VAL 49 THR 223 -0.80800
- 29 SER 50 PHE 70 -0.65201
- 30 ILE 51 GLN 69 -0.74119
- 31 HIS 52 GLY 68 -0.68346
- 32 VAL 53 SER 66 -1.07631
- 33 LEU 54 LYS 65 -0.60035
- 34 ARG 60 ALA 62 -1.03602
- 35 ALA 61 ASP 63 -0.86756
- 36 ILE 85 ALA 101 -0.66875
- 37 PHE 89 HIS 98 -0.44778
- 38 ASP 90 LEU 97 -0.68859
- 39 ILE 91 GLY 95 -0.45491
- 40 ASP 92 ASP 94 -0.99302
- 41 ILE 96 ILE 114 -0.33135
- 42 LEU 97 THR 113 -0.50103
- 43 HIS 98 ILE 112 -0.55033
- 44 VAL 99 LYS 111 -0.46224
- 45 SER 100 GLU 109 -0.48006
- 46 ALA 101 LYS 108 -0.38223
- 47 LYS 102 GLY 107 -0.67215
- 48 ASP 103 ASN 105 -0.76414
- 49 LYS 115 SER 117 -0.97500
- 50 LEU 120 GLU 124 -0.45718
- 51 ASN 121 ASP 123 -1.25639
- 52 ASN 121 GLU 124 -0.79066
- 53 GLU 122 GLU 124 -1.93389
- 54 GLU 122 ILE 125 -0.48235
- 55 ASP 123 ILE 125 -0.77591
- 56 ASP 123 GLN 126 -0.33753
- 57 GLU 124 GLN 126 -1.20984
- 58 GLU 124 LYS 127 -0.55838
- 59 ILE 125 LYS 127 -1.63858
- 60 ILE 125 MET 128 -0.44166
- 61 GLN 126 MET 128 -1.45826
- 62 GLN 126 VAL 129 -0.79459
- 63 LYS 127 VAL 129 -1.52039
- 64 LYS 127 ARG 130 -0.56072
- 65 MET 128 ARG 130 -0.81332
- 66 MET 128 ASP 131 -0.45407
- 67 VAL 129 ASP 131 -1.04975
- 68 ASP 131 GLU 133 -1.21262
- 69 ASP 131 ALA 134 -0.42152
- 70 ALA 132 ALA 134 -0.93002
- 71 ALA 132 ASN 135 -0.73243
- 72 GLU 133 ASN 135 -1.94645
- 73 ASN 135 GLU 137 -1.09586
- 74 ASN 135 ALA 138 -0.43763
- 75 ALA 136 ALA 138 -1.13955
- 76 ALA 136 ASP 139 -0.60865
- 77 GLU 137 ASP 139 -2.47493
- 78 GLU 137 ARG 140 -0.77379
- 79 ALA 138 ARG 140 -1.24062
- 80 ALA 138 LYS 141 -0.61465
- 81 ASP 139 LYS 141 -1.23898
- 82 ASP 139 PHE 142 -0.30851
- 83 ARG 140 PHE 142 -0.52986
- 84 ARG 140 GLU 143 -0.37963
- 85 LYS 141 GLU 143 -1.46745
- 86 LYS 141 GLU 144 -0.42674
- 87 PHE 142 GLU 144 -0.89492
- 88 PHE 142 LEU 145 -0.43120
- 89 GLU 143 LEU 145 -1.83359
- 90 GLU 143 VAL 146 -0.46110
- 91 GLU 144 VAL 146 -0.72993
- 92 GLU 144 GLN 147 -0.35795
- 93 LEU 145 GLN 147 -1.13762
- 94 LEU 145 THR 148 -0.31261
- 95 VAL 146 THR 148 -0.62360
- 96 VAL 146 ARG 149 -0.40232
- 97 GLN 147 ARG 149 -1.20158
- 98 GLN 147 ASN 150 -0.46955
- 99 THR 148 ASN 150 -0.97133
-100 THR 148 GLN 151 -0.32338
-101 ARG 149 GLN 151 -1.57398
-102 ARG 149 GLY 152 -0.53924
-103 ASN 150 GLY 152 -1.07952
-104 ASN 150 ASP 153 -0.35309
-105 GLN 151 ASP 153 -1.15767
-106 GLN 151 HIS 154 -0.58282
-107 GLY 152 HIS 154 -2.12796
-108 GLY 152 LEU 155 -0.79157
-109 ASP 153 LEU 155 -1.21344
-110 ASP 153 LEU 156 -0.52360
-111 HIS 154 LEU 156 -1.00593
-112 HIS 154 HIS 157 -0.47232
-113 LEU 155 HIS 157 -0.87538
-114 LEU 155 SER 158 -0.51764
-115 LEU 156 SER 158 -1.08740
-116 LEU 156 THR 159 -0.59618
-117 HIS 157 THR 159 -1.02970
-118 SER 158 ARG 160 -0.50076
-119 SER 158 LYS 161 -0.34377
-120 THR 159 LYS 161 -1.12047
-121 THR 159 GLN 162 -0.30485
-122 ARG 160 GLN 162 -0.57345
-123 LYS 161 VAL 163 -1.38342
-124 LYS 161 GLU 164 -0.32412
-125 GLN 162 GLU 164 -0.61469
-126 VAL 163 GLU 165 -0.99368
-127 VAL 163 ALA 166 -0.46493
-128 GLU 164 ALA 166 -1.73453
-129 ALA 166 ASP 168 -1.05946
-130 ALA 166 LYS 169 -0.46618
-131 GLY 167 LYS 169 -0.71508
-132 PRO 171 ASP 173 -1.23017
-133 PRO 171 ASP 174 -0.62409
-134 ALA 172 ASP 174 -1.32180
-135 ALA 172 LYS 175 -0.44192
-136 ASP 173 LYS 175 -0.82635
-137 ASP 174 THR 176 -0.79083
-138 LYS 175 ALA 177 -0.78046
-139 LYS 175 ILE 178 -0.36475
-140 THR 176 ILE 178 -0.89340
-141 THR 176 GLU 179 -0.37524
-142 ALA 177 GLU 179 -0.99076
-143 ALA 177 SER 180 -0.57775
-144 ILE 178 SER 180 -1.47640
-145 ILE 178 ALA 181 -0.64678
-146 GLU 179 ALA 181 -1.02119
-147 GLU 179 LEU 182 -0.40423
-148 SER 180 LEU 182 -0.97577
-149 SER 180 THR 183 -0.38703
-150 ALA 181 THR 183 -1.03106
-151 ALA 181 ALA 184 -0.47116
-152 LEU 182 ALA 184 -1.16565
-153 LEU 182 LEU 185 -0.51017
-154 THR 183 LEU 185 -1.15966
-155 THR 183 GLU 186 -0.43544
-156 ALA 184 GLU 186 -1.10428
-157 ALA 184 THR 187 -0.50365
-158 LEU 185 THR 187 -1.19350
-159 LEU 185 ALA 188 -0.49128
-160 GLU 186 ALA 188 -1.02236
-161 GLU 186 LEU 189 -0.36684
-162 THR 187 LEU 189 -1.16300
-163 ALA 188 LYS 190 -0.81443
-164 ASP 193 ALA 195 -1.06120
-165 ASP 193 ALA 196 -0.40390
-166 LYS 194 ALA 196 -1.05938
-167 LYS 194 ILE 197 -0.58650
-168 ALA 195 ILE 197 -1.36878
-169 ALA 195 GLU 198 -0.76215
-170 ALA 196 GLU 198 -1.32057
-171 ALA 196 ALA 199 -0.33250
-172 ILE 197 ALA 199 -0.64579
-173 ILE 197 LYS 200 -0.32319
-174 GLU 198 LYS 200 -0.92597
-175 GLU 198 MET 201 -0.39539
-176 ALA 199 MET 201 -1.08634
-177 ALA 199 GLN 202 -0.59433
-178 LYS 200 GLN 202 -2.32085
-179 LYS 200 GLU 203 -0.66351
-180 MET 201 GLU 203 -1.06891
-181 MET 201 LEU 204 -0.45653
-182 GLN 202 LEU 204 -1.21878
-183 GLN 202 ALA 205 -0.58286
-184 GLU 203 ALA 205 -1.16977
-185 GLU 203 GLN 206 -0.37003
-186 LEU 204 GLN 206 -0.96703
-187 LEU 204 VAL 207 -0.43171
-188 ALA 205 VAL 207 -0.73854
-189 SER 208 LYS 210 -0.86489
-190 SER 208 LEU 211 -0.32403
-191 GLN 209 LEU 211 -0.72812
-192 GLN 209 MET 212 -0.34464
-193 LYS 210 MET 212 -1.33094
-194 LYS 210 GLU 213 -0.49545
-195 LEU 211 GLU 213 -1.20898
-196 LEU 211 ILE 214 -0.64387
-197 MET 212 ILE 214 -1.23067
-198 MET 212 ALA 215 -0.53139
-199 GLU 213 ALA 215 -0.88535
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 174 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 10 13 55 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 41 44 80 77
-antiparallel beta 6 49 52 70 67
-antiparallel beta 7 95 99 114 110
-antiparallel beta 8 99 102 109 106
- UNRES seq:
- beta 9 12 28 25
- beta 11 14 56 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 42 45 81 78
- beta 50 53 71 68
- beta 96 100 115 111
- beta 100 103 110 107
- helix 122 133
- helix 136 161
- helix 175 191
- helix 194 209
- helix 210 216
- roznica 0.420859217561706 1
- roznica 0.422493975286905 1
- roznica 0.424118254275277 1
- roznica 0.425729368355810 1
- roznica 0.427324519989111 1
- roznica 0.428900809663756 1
- roznica 0.430455247106460 1
- roznica 0.431984764154990 1
- roznica 0.433486229152547 1
- roznica 0.434956462668620 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 ILE 14 VAL 20
- 37 ILE 14 MET 21
- 38 ILE 14 ILE 51
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 GLY 19 ALA 61
- 54 VAL 20 ARG 58
- 55 VAL 20 LYS 59
- 56 VAL 20 ARG 60
- 57 THR 23 ILE 25
- 58 ALA 26 ASN 28
- 59 LYS 27 THR 29
- 60 THR 30 PRO 32
- 61 ILE 31 ILE 91
- 62 ILE 31 ASP 92
- 63 PRO 32 ASP 90
- 64 PRO 32 ILE 91
- 65 THR 33 PHE 89
- 66 THR 33 ASP 90
- 67 LYS 34 THR 88
- 68 LYS 34 PHE 89
- 69 HIS 35 VAL 87
- 70 HIS 35 THR 88
- 71 SER 36 GLU 86
- 72 SER 36 VAL 87
- 73 GLN 37 GLU 86
- 74 VAL 38 ASN 218
- 75 PHE 39 PRO 83
- 76 PHE 39 GLN 84
- 77 PHE 39 ASN 218
- 78 PHE 39 ARG 219
- 79 PHE 39 LEU 220
- 80 SER 40 ALA 42
- 81 SER 40 ARG 80
- 82 SER 40 GLY 81
- 83 SER 40 MET 82
- 84 SER 40 PRO 83
- 85 SER 40 ARG 219
- 86 SER 40 LEU 220
- 87 THR 41 GLU 43
- 88 THR 41 ARG 80
- 89 THR 41 LEU 220
- 90 THR 41 LEU 221
- 91 ALA 42 PRO 79
- 92 ALA 42 ARG 80
- 93 GLU 43 ASN 45
- 94 GLU 43 PRO 79
- 95 GLU 43 ARG 80
- 96 ASP 44 GLN 46
- 97 ASP 44 PRO 77
- 98 ASP 44 ALA 78
- 99 ASP 44 PRO 79
-100 ASN 45 SER 47
-101 GLN 46 ALA 48
-102 SER 47 ASP 73
-103 SER 47 GLY 74
-104 ALA 48 ASN 71
-105 ALA 48 LEU 72
-106 ALA 48 ASP 73
-107 ALA 48 THR 223
-108 VAL 49 PHE 70
-109 VAL 49 ASN 71
-110 VAL 49 LEU 222
-111 VAL 49 THR 223
-112 SER 50 GLN 69
-113 SER 50 PHE 70
-114 ILE 51 GLY 68
-115 ILE 51 GLN 69
-116 HIS 52 SER 66
-117 HIS 52 LEU 67
-118 HIS 52 GLY 68
-119 HIS 52 GLN 69
-120 VAL 53 LYS 65
-121 VAL 53 SER 66
-122 VAL 53 LEU 67
-123 LEU 54 ASN 64
-124 LEU 54 LYS 65
-125 LEU 54 SER 66
-126 GLN 55 ASN 64
-127 GLY 56 ARG 58
-128 GLU 57 LYS 59
-129 ARG 58 ARG 60
-130 LYS 59 ALA 61
-131 ARG 60 ALA 62
-132 ARG 60 ASP 63
-133 ALA 61 ASP 63
-134 ALA 62 ASN 64
-135 LYS 65 LEU 67
-136 SER 66 GLY 68
-137 LEU 72 GLY 74
-138 ILE 75 PRO 77
-139 ALA 78 ARG 80
-140 PRO 79 GLY 81
-141 ARG 80 MET 82
-142 GLY 81 PRO 83
-143 ILE 85 ALA 101
-144 ILE 85 LYS 102
-145 GLU 86 SER 100
-146 GLU 86 ALA 101
-147 VAL 87 VAL 99
-148 VAL 87 SER 100
-149 THR 88 ASP 90
-150 THR 88 HIS 98
-151 THR 88 VAL 99
-152 PHE 89 LEU 97
-153 PHE 89 HIS 98
-154 ASP 90 ILE 96
-155 ASP 90 LEU 97
-156 ILE 91 ALA 93
-157 ILE 91 ASP 94
-158 ILE 91 GLY 95
-159 ILE 91 ILE 96
-160 ILE 91 LEU 97
-161 ASP 92 ASP 94
-162 ASP 92 GLY 95
-163 ALA 93 GLY 95
-164 GLY 95 LYS 115
-165 ILE 96 THR 113
-166 ILE 96 ILE 114
-167 ILE 96 LYS 115
-168 LEU 97 ILE 112
-169 LEU 97 THR 113
-170 HIS 98 LYS 111
-171 HIS 98 ILE 112
-172 HIS 98 THR 113
-173 VAL 99 GLN 110
-174 VAL 99 LYS 111
-175 SER 100 GLU 109
-176 SER 100 GLN 110
-177 ALA 101 LYS 108
-178 ALA 101 GLU 109
-179 LYS 102 LYS 104
-180 LYS 102 ASN 105
-181 LYS 102 SER 106
-182 LYS 102 GLY 107
-183 LYS 102 LYS 108
-184 ASP 103 ASN 105
-185 ASP 103 SER 106
-186 LYS 104 SER 106
-187 ASN 105 GLY 107
-188 SER 106 LYS 108
-189 ILE 114 ALA 116
-190 ILE 114 SER 117
-191 LYS 115 SER 117
-192 ALA 116 SER 118
-193 LEU 120 GLU 122
-194 LEU 120 ASP 123
-195 LEU 120 GLU 124
-196 ASN 121 ASP 123
-197 ASN 121 GLU 124
-198 ASN 121 ILE 125
-199 GLU 122 GLU 124
-200 GLU 122 ILE 125
-201 ASP 123 ILE 125
-202 ASP 123 GLN 126
-203 GLU 124 GLN 126
-204 GLU 124 LYS 127
-205 ILE 125 LYS 127
-206 ILE 125 MET 128
-207 GLN 126 MET 128
-208 GLN 126 VAL 129
-209 GLN 126 ARG 130
-210 LYS 127 VAL 129
-211 LYS 127 ARG 130
-212 LYS 127 ASP 131
-213 MET 128 ARG 130
-214 MET 128 ASP 131
-215 VAL 129 ASP 131
-216 VAL 129 ALA 132
-217 ARG 130 ALA 132
-218 ARG 130 GLU 133
-219 ASP 131 GLU 133
-220 ASP 131 ALA 134
-221 ASP 131 ASN 135
-222 ALA 132 ALA 134
-223 ALA 132 ASN 135
-224 GLU 133 ASN 135
-225 ALA 134 ALA 136
-226 ASN 135 GLU 137
-227 ASN 135 ALA 138
-228 ALA 136 ALA 138
-229 ALA 136 ASP 139
-230 ALA 136 ARG 140
-231 GLU 137 ASP 139
-232 GLU 137 ARG 140
-233 GLU 137 LYS 141
-234 ALA 138 ARG 140
-235 ALA 138 LYS 141
-236 ASP 139 LYS 141
-237 ASP 139 PHE 142
-238 ARG 140 PHE 142
-239 ARG 140 GLU 143
-240 LYS 141 GLU 143
-241 LYS 141 GLU 144
-242 PHE 142 GLU 144
-243 PHE 142 LEU 145
-244 GLU 143 LEU 145
-245 GLU 143 VAL 146
-246 GLU 143 GLN 147
-247 GLU 144 VAL 146
-248 GLU 144 GLN 147
-249 LEU 145 GLN 147
-250 LEU 145 THR 148
-251 VAL 146 THR 148
-252 VAL 146 ARG 149
-253 VAL 146 ASN 150
-254 GLN 147 ARG 149
-255 GLN 147 ASN 150
-256 THR 148 ASN 150
-257 THR 148 GLN 151
-258 ARG 149 GLN 151
-259 ARG 149 GLY 152
-260 ASN 150 GLY 152
-261 ASN 150 ASP 153
-262 GLN 151 ASP 153
-263 GLN 151 HIS 154
-264 GLN 151 LEU 155
-265 GLY 152 HIS 154
-266 GLY 152 LEU 155
-267 GLY 152 LEU 156
-268 ASP 153 LEU 155
-269 ASP 153 LEU 156
-270 ASP 153 HIS 157
-271 HIS 154 LEU 156
-272 HIS 154 HIS 157
-273 HIS 154 SER 158
-274 LEU 155 HIS 157
-275 LEU 155 SER 158
-276 LEU 155 THR 159
-277 LEU 156 SER 158
-278 LEU 156 THR 159
-279 HIS 157 THR 159
-280 HIS 157 ARG 160
-281 SER 158 ARG 160
-282 SER 158 LYS 161
-283 SER 158 GLN 162
-284 THR 159 LYS 161
-285 THR 159 GLN 162
-286 ARG 160 GLN 162
-287 ARG 160 VAL 163
-288 LYS 161 VAL 163
-289 LYS 161 GLU 164
-290 GLN 162 GLU 164
-291 GLN 162 GLU 165
-292 VAL 163 GLU 165
-293 VAL 163 ALA 166
-294 GLU 164 ALA 166
-295 GLU 165 GLY 167
-296 ALA 166 ASP 168
-297 ALA 166 LYS 169
-298 GLY 167 LYS 169
-299 ASP 168 LEU 170
-300 LEU 170 ALA 172
-301 LEU 170 ASP 173
-302 LEU 170 ASP 174
-303 PRO 171 ASP 173
-304 PRO 171 ASP 174
-305 PRO 171 LYS 175
-306 ALA 172 ASP 174
-307 ALA 172 LYS 175
-308 ASP 173 LYS 175
-309 ASP 173 THR 176
-310 ASP 174 THR 176
-311 ASP 174 ALA 177
-312 LYS 175 ALA 177
-313 LYS 175 ILE 178
-314 THR 176 ILE 178
-315 THR 176 GLU 179
-316 ALA 177 GLU 179
-317 ALA 177 SER 180
-318 ALA 177 ALA 181
-319 ILE 178 SER 180
-320 ILE 178 ALA 181
-321 ILE 178 LEU 182
-322 GLU 179 ALA 181
-323 GLU 179 LEU 182
-324 SER 180 LEU 182
-325 SER 180 THR 183
-326 ALA 181 THR 183
-327 ALA 181 ALA 184
-328 LEU 182 ALA 184
-329 LEU 182 LEU 185
-330 THR 183 LEU 185
-331 THR 183 GLU 186
-332 ALA 184 GLU 186
-333 ALA 184 THR 187
-334 ALA 184 ALA 188
-335 LEU 185 THR 187
-336 LEU 185 ALA 188
-337 GLU 186 ALA 188
-338 GLU 186 LEU 189
-339 THR 187 LEU 189
-340 THR 187 LYS 190
-341 ALA 188 LYS 190
-342 LEU 189 GLY 191
-343 GLY 191 ASP 193
-344 GLU 192 LYS 194
-345 ASP 193 ALA 195
-346 ASP 193 ALA 196
-347 ASP 193 ILE 197
-348 LYS 194 ALA 196
-349 LYS 194 ILE 197
-350 LYS 194 GLU 198
-351 ALA 195 ILE 197
-352 ALA 195 GLU 198
-353 ALA 195 ALA 199
-354 ALA 196 GLU 198
-355 ALA 196 ALA 199
-356 ILE 197 ALA 199
-357 ILE 197 LYS 200
-358 GLU 198 LYS 200
-359 GLU 198 MET 201
-360 ALA 199 MET 201
-361 ALA 199 GLN 202
-362 LYS 200 GLN 202
-363 LYS 200 GLU 203
-364 LYS 200 LEU 204
-365 MET 201 GLU 203
-366 MET 201 LEU 204
-367 MET 201 ALA 205
-368 GLN 202 LEU 204
-369 GLN 202 ALA 205
-370 GLU 203 ALA 205
-371 GLU 203 GLN 206
-372 LEU 204 GLN 206
-373 LEU 204 VAL 207
-374 ALA 205 VAL 207
-375 ALA 205 SER 208
-376 GLN 206 SER 208
-377 VAL 207 GLN 209
-378 SER 208 LYS 210
-379 SER 208 LEU 211
-380 GLN 209 LEU 211
-381 GLN 209 MET 212
-382 LYS 210 MET 212
-383 LYS 210 GLU 213
-384 LYS 210 ILE 214
-385 LEU 211 GLU 213
-386 LEU 211 ILE 214
-387 LEU 211 ALA 215
-388 MET 212 ILE 214
-389 MET 212 ALA 215
-390 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -214.325515860770
- VDW energy between peptide-group centers: -360.179083447177
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.60216
- 2 VAL 7 ASN 28 -0.64215
- 3 VAL 7 THR 29 -0.66674
- 4 THR 8 LYS 27 -0.31254
- 5 PRO 9 LYS 27 -0.40598
- 6 LEU 10 ALA 26 -0.49374
- 7 LEU 10 GLN 55 -0.48786
- 8 SER 11 ILE 25 -0.76644
- 9 SER 11 GLN 55 -0.96170
- 10 LEU 12 THR 23 -0.46425
- 11 LEU 12 LEU 24 -0.37946
- 12 LEU 12 LEU 54 -0.55039
- 13 GLY 13 THR 22 -0.31504
- 14 GLY 13 VAL 53 -0.47698
- 15 ILE 14 MET 21 -0.38682
- 16 GLU 15 GLY 19 -0.62107
- 17 GLU 15 VAL 20 -0.81248
- 18 THR 16 GLY 18 -1.81685
- 19 THR 16 LEU 221 -0.30112
- 20 GLY 19 ARG 60 -0.63667
- 21 VAL 20 LYS 59 -0.49388
- 22 VAL 20 ARG 60 -0.68886
- 23 ALA 26 ASN 28 -0.55082
- 24 PRO 32 ILE 91 -0.39059
- 25 THR 33 ASP 90 -0.48926
- 26 LYS 34 THR 88 -0.31591
- 27 LYS 34 PHE 89 -0.42288
- 28 HIS 35 THR 88 -0.44585
- 29 SER 36 VAL 87 -0.48727
- 30 PHE 39 ARG 219 -0.87044
- 31 THR 41 ARG 80 -0.31609
- 32 ALA 42 ARG 80 -0.37035
- 33 GLU 43 ASN 45 -0.54939
- 34 GLU 43 PRO 79 -0.99248
- 35 ASP 44 ALA 78 -0.30982
- 36 SER 47 ASP 73 -0.32313
- 37 SER 47 GLY 74 -0.39846
- 38 ALA 48 LEU 72 -0.41092
- 39 VAL 49 THR 223 -0.82435
- 40 SER 50 PHE 70 -0.63999
- 41 ILE 51 GLN 69 -0.74394
- 42 HIS 52 GLY 68 -0.66692
- 43 VAL 53 SER 66 -1.05009
- 44 LEU 54 ASN 64 -0.37020
- 45 LEU 54 LYS 65 -0.59880
- 46 ARG 60 ALA 62 -1.04345
- 47 ALA 61 ASP 63 -0.86202
- 48 ILE 85 ALA 101 -0.65694
- 49 ILE 85 LYS 102 -0.36950
- 50 PHE 89 HIS 98 -0.44100
- 51 ASP 90 LEU 97 -0.68438
- 52 ILE 91 GLY 95 -0.45821
- 53 ILE 91 ILE 96 -0.43786
- 54 ASP 92 ASP 94 -1.00608
- 55 ILE 96 ILE 114 -0.32658
- 56 LEU 97 THR 113 -0.50259
- 57 HIS 98 ILE 112 -0.54740
- 58 VAL 99 LYS 111 -0.47051
- 59 SER 100 GLU 109 -0.48097
- 60 SER 100 GLN 110 -0.43727
- 61 ALA 101 LYS 108 -0.37135
- 62 LYS 102 GLY 107 -0.65150
- 63 LYS 102 LYS 108 -0.31969
- 64 ASP 103 ASN 105 -0.77511
- 65 LYS 115 SER 117 -0.98513
- 66 LEU 120 GLU 124 -0.47198
- 67 ASN 121 ASP 123 -1.26704
- 68 ASN 121 GLU 124 -0.86266
- 69 GLU 122 GLU 124 -2.15068
- 70 GLU 122 ILE 125 -0.49091
- 71 ASP 123 ILE 125 -0.73408
- 72 ASP 123 GLN 126 -0.31812
- 73 GLU 124 GLN 126 -1.11212
- 74 GLU 124 LYS 127 -0.56419
- 75 ILE 125 LYS 127 -1.74661
- 76 ILE 125 MET 128 -0.44143
- 77 GLN 126 MET 128 -1.53341
- 78 GLN 126 VAL 129 -0.82530
- 79 LYS 127 VAL 129 -1.40022
- 80 LYS 127 ARG 130 -0.54001
- 81 MET 128 ARG 130 -0.80288
- 82 MET 128 ASP 131 -0.45455
- 83 VAL 129 ASP 131 -1.05449
- 84 ASP 131 GLU 133 -1.12708
- 85 ASP 131 ALA 134 -0.40523
- 86 ALA 132 ALA 134 -0.89834
- 87 ALA 132 ASN 135 -0.79489
- 88 GLU 133 ASN 135 -2.27854
- 89 ASN 135 GLU 137 -1.01173
- 90 ASN 135 ALA 138 -0.42021
- 91 ALA 136 ALA 138 -1.12972
- 92 ALA 136 ASP 139 -0.61228
- 93 GLU 137 ASP 139 -2.71139
- 94 GLU 137 ARG 140 -0.81311
- 95 ALA 138 ARG 140 -1.23386
- 96 ALA 138 LYS 141 -0.62616
- 97 ASP 139 LYS 141 -1.23214
- 98 ARG 140 PHE 142 -0.50806
- 99 ARG 140 GLU 143 -0.36409
-100 LYS 141 GLU 143 -1.40176
-101 LYS 141 GLU 144 -0.42946
-102 PHE 142 GLU 144 -0.90417
-103 PHE 142 LEU 145 -0.43822
-104 GLU 143 LEU 145 -2.02534
-105 GLU 143 VAL 146 -0.47599
-106 GLU 144 VAL 146 -0.69190
-107 GLU 144 GLN 147 -0.35460
-108 LEU 145 GLN 147 -1.14677
-109 VAL 146 THR 148 -0.59622
-110 VAL 146 ARG 149 -0.37986
-111 GLN 147 ARG 149 -1.11589
-112 GLN 147 ASN 150 -0.46272
-113 THR 148 ASN 150 -0.98155
-114 THR 148 GLN 151 -0.32527
-115 ARG 149 GLN 151 -1.78652
-116 ARG 149 GLY 152 -0.57937
-117 ASN 150 GLY 152 -1.07712
-118 ASN 150 ASP 153 -0.34330
-119 GLN 151 ASP 153 -1.13390
-120 GLN 151 HIS 154 -0.56372
-121 GLY 152 HIS 154 -2.14943
-122 GLY 152 LEU 155 -0.78609
-123 ASP 153 LEU 155 -1.21899
-124 ASP 153 LEU 156 -0.52797
-125 HIS 154 LEU 156 -1.00765
-126 HIS 154 HIS 157 -0.47490
-127 LEU 155 HIS 157 -0.88307
-128 LEU 155 SER 158 -0.51998
-129 LEU 156 SER 158 -1.09406
-130 LEU 156 THR 159 -0.60738
-131 HIS 157 THR 159 -1.01205
-132 SER 158 LYS 161 -0.32284
-133 THR 159 LYS 161 -1.08171
-134 THR 159 GLN 162 -0.30619
-135 ARG 160 GLN 162 -0.56047
-136 LYS 161 VAL 163 -1.50608
-137 LYS 161 GLU 164 -0.31762
-138 GLN 162 GLU 164 -0.53239
-139 VAL 163 GLU 165 -0.93386
-140 VAL 163 ALA 166 -0.45638
-141 GLU 164 ALA 166 -1.84142
-142 ALA 166 ASP 168 -1.07402
-143 ALA 166 LYS 169 -0.48139
-144 GLY 167 LYS 169 -0.73046
-145 PRO 171 ASP 173 -1.24579
-146 PRO 171 ASP 174 -0.62748
-147 ALA 172 ASP 174 -1.32776
-148 ALA 172 LYS 175 -0.44283
-149 ASP 173 LYS 175 -0.83036
-150 ASP 174 THR 176 -0.79389
-151 LYS 175 ALA 177 -0.77783
-152 LYS 175 ILE 178 -0.36447
-153 THR 176 ILE 178 -0.91302
-154 THR 176 GLU 179 -0.37759
-155 ALA 177 GLU 179 -0.98474
-156 ALA 177 SER 180 -0.58604
-157 ILE 178 SER 180 -1.52940
-158 ILE 178 ALA 181 -0.64783
-159 GLU 179 ALA 181 -1.00363
-160 GLU 179 LEU 182 -0.40106
-161 SER 180 LEU 182 -0.97734
-162 SER 180 THR 183 -0.38645
-163 ALA 181 THR 183 -1.05041
-164 ALA 181 ALA 184 -0.46942
-165 LEU 182 ALA 184 -1.15912
-166 LEU 182 LEU 185 -0.50859
-167 THR 183 LEU 185 -1.16721
-168 THR 183 GLU 186 -0.44048
-169 ALA 184 GLU 186 -1.13643
-170 ALA 184 THR 187 -0.51191
-171 LEU 185 THR 187 -1.20085
-172 LEU 185 ALA 188 -0.49159
-173 GLU 186 ALA 188 -1.01779
-174 GLU 186 LEU 189 -0.36500
-175 THR 187 LEU 189 -1.16421
-176 ALA 188 LYS 190 -0.81979
-177 ASP 193 ALA 195 -1.06301
-178 ASP 193 ALA 196 -0.40196
-179 LYS 194 ALA 196 -1.04322
-180 LYS 194 ILE 197 -0.58684
-181 ALA 195 ILE 197 -1.40935
-182 ALA 195 GLU 198 -0.79134
-183 ALA 196 GLU 198 -1.34212
-184 ALA 196 ALA 199 -0.33603
-185 ILE 197 ALA 199 -0.65201
-186 ILE 197 LYS 200 -0.31365
-187 GLU 198 LYS 200 -0.87711
-188 GLU 198 MET 201 -0.38161
-189 ALA 199 MET 201 -1.09604
-190 ALA 199 GLN 202 -0.59054
-191 LYS 200 GLN 202 -2.43346
-192 LYS 200 GLU 203 -0.68628
-193 MET 201 GLU 203 -1.09804
-194 MET 201 LEU 204 -0.46157
-195 GLN 202 LEU 204 -1.22445
-196 GLN 202 ALA 205 -0.57952
-197 GLU 203 ALA 205 -1.15853
-198 GLU 203 GLN 206 -0.37259
-199 LEU 204 GLN 206 -0.98635
-200 LEU 204 VAL 207 -0.43212
-201 ALA 205 VAL 207 -0.73921
-202 SER 208 LYS 210 -0.87125
-203 SER 208 LEU 211 -0.32235
-204 GLN 209 LEU 211 -0.72640
-205 GLN 209 MET 212 -0.34101
-206 LYS 210 MET 212 -1.31956
-207 LYS 210 GLU 213 -0.49622
-208 LEU 211 GLU 213 -1.21903
-209 LEU 211 ILE 214 -0.65364
-210 MET 212 ILE 214 -1.24647
-211 MET 212 ALA 215 -0.53321
-212 GLU 213 ALA 215 -0.87285
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.60216
- 2 VAL 7 THR 29 -0.66674
- 3 PRO 9 LYS 27 -0.40598
- 4 LEU 10 ALA 26 -0.49374
- 5 SER 11 ILE 25 -0.76644
- 6 SER 11 GLN 55 -0.96170
- 7 LEU 12 THR 23 -0.46425
- 8 LEU 12 LEU 54 -0.55039
- 9 GLY 13 THR 22 -0.31504
- 10 GLY 13 VAL 53 -0.47698
- 11 ILE 14 MET 21 -0.38682
- 12 GLU 15 VAL 20 -0.81248
- 13 THR 16 GLY 18 -1.81685
- 14 THR 16 LEU 221 -0.30112
- 15 VAL 20 ARG 60 -0.68886
- 16 ALA 26 ASN 28 -0.55082
- 17 PRO 32 ILE 91 -0.39059
- 18 THR 33 ASP 90 -0.48926
- 19 LYS 34 PHE 89 -0.42288
- 20 HIS 35 THR 88 -0.44585
- 21 SER 36 VAL 87 -0.48727
- 22 PHE 39 ARG 219 -0.87044
- 23 ALA 42 ARG 80 -0.37035
- 24 GLU 43 ASN 45 -0.54939
- 25 GLU 43 PRO 79 -0.99248
- 26 ASP 44 ALA 78 -0.30982
- 27 SER 47 GLY 74 -0.39846
- 28 ALA 48 LEU 72 -0.41092
- 29 VAL 49 THR 223 -0.82435
- 30 SER 50 PHE 70 -0.63999
- 31 ILE 51 GLN 69 -0.74394
- 32 HIS 52 GLY 68 -0.66692
- 33 VAL 53 SER 66 -1.05009
- 34 LEU 54 LYS 65 -0.59880
- 35 ARG 60 ALA 62 -1.04345
- 36 ALA 61 ASP 63 -0.86202
- 37 ILE 85 ALA 101 -0.65694
- 38 PHE 89 HIS 98 -0.44100
- 39 ASP 90 LEU 97 -0.68438
- 40 ILE 91 GLY 95 -0.45821
- 41 ASP 92 ASP 94 -1.00608
- 42 ILE 96 ILE 114 -0.32658
- 43 LEU 97 THR 113 -0.50259
- 44 HIS 98 ILE 112 -0.54740
- 45 VAL 99 LYS 111 -0.47051
- 46 SER 100 GLU 109 -0.48097
- 47 ALA 101 LYS 108 -0.37135
- 48 LYS 102 GLY 107 -0.65150
- 49 ASP 103 ASN 105 -0.77511
- 50 LYS 115 SER 117 -0.98513
- 51 LEU 120 GLU 124 -0.47198
- 52 ASN 121 ASP 123 -1.26704
- 53 ASN 121 GLU 124 -0.86266
- 54 GLU 122 GLU 124 -2.15068
- 55 GLU 122 ILE 125 -0.49091
- 56 ASP 123 ILE 125 -0.73408
- 57 ASP 123 GLN 126 -0.31812
- 58 GLU 124 GLN 126 -1.11212
- 59 GLU 124 LYS 127 -0.56419
- 60 ILE 125 LYS 127 -1.74661
- 61 ILE 125 MET 128 -0.44143
- 62 GLN 126 MET 128 -1.53341
- 63 GLN 126 VAL 129 -0.82530
- 64 LYS 127 VAL 129 -1.40022
- 65 LYS 127 ARG 130 -0.54001
- 66 MET 128 ARG 130 -0.80288
- 67 MET 128 ASP 131 -0.45455
- 68 VAL 129 ASP 131 -1.05449
- 69 ASP 131 GLU 133 -1.12708
- 70 ASP 131 ALA 134 -0.40523
- 71 ALA 132 ALA 134 -0.89834
- 72 ALA 132 ASN 135 -0.79489
- 73 GLU 133 ASN 135 -2.27854
- 74 ASN 135 GLU 137 -1.01173
- 75 ASN 135 ALA 138 -0.42021
- 76 ALA 136 ALA 138 -1.12972
- 77 ALA 136 ASP 139 -0.61228
- 78 GLU 137 ASP 139 -2.71139
- 79 GLU 137 ARG 140 -0.81311
- 80 ALA 138 ARG 140 -1.23386
- 81 ALA 138 LYS 141 -0.62616
- 82 ASP 139 LYS 141 -1.23214
- 83 ARG 140 PHE 142 -0.50806
- 84 ARG 140 GLU 143 -0.36409
- 85 LYS 141 GLU 143 -1.40176
- 86 LYS 141 GLU 144 -0.42946
- 87 PHE 142 GLU 144 -0.90417
- 88 PHE 142 LEU 145 -0.43822
- 89 GLU 143 LEU 145 -2.02534
- 90 GLU 143 VAL 146 -0.47599
- 91 GLU 144 VAL 146 -0.69190
- 92 GLU 144 GLN 147 -0.35460
- 93 LEU 145 GLN 147 -1.14677
- 94 VAL 146 THR 148 -0.59622
- 95 VAL 146 ARG 149 -0.37986
- 96 GLN 147 ARG 149 -1.11589
- 97 GLN 147 ASN 150 -0.46272
- 98 THR 148 ASN 150 -0.98155
- 99 THR 148 GLN 151 -0.32527
-100 ARG 149 GLN 151 -1.78652
-101 ARG 149 GLY 152 -0.57937
-102 ASN 150 GLY 152 -1.07712
-103 ASN 150 ASP 153 -0.34330
-104 GLN 151 ASP 153 -1.13390
-105 GLN 151 HIS 154 -0.56372
-106 GLY 152 HIS 154 -2.14943
-107 GLY 152 LEU 155 -0.78609
-108 ASP 153 LEU 155 -1.21899
-109 ASP 153 LEU 156 -0.52797
-110 HIS 154 LEU 156 -1.00765
-111 HIS 154 HIS 157 -0.47490
-112 LEU 155 HIS 157 -0.88307
-113 LEU 155 SER 158 -0.51998
-114 LEU 156 SER 158 -1.09406
-115 LEU 156 THR 159 -0.60738
-116 HIS 157 THR 159 -1.01205
-117 SER 158 LYS 161 -0.32284
-118 THR 159 LYS 161 -1.08171
-119 THR 159 GLN 162 -0.30619
-120 ARG 160 GLN 162 -0.56047
-121 LYS 161 VAL 163 -1.50608
-122 LYS 161 GLU 164 -0.31762
-123 GLN 162 GLU 164 -0.53239
-124 VAL 163 GLU 165 -0.93386
-125 VAL 163 ALA 166 -0.45638
-126 GLU 164 ALA 166 -1.84142
-127 ALA 166 ASP 168 -1.07402
-128 ALA 166 LYS 169 -0.48139
-129 GLY 167 LYS 169 -0.73046
-130 PRO 171 ASP 173 -1.24579
-131 PRO 171 ASP 174 -0.62748
-132 ALA 172 ASP 174 -1.32776
-133 ALA 172 LYS 175 -0.44283
-134 ASP 173 LYS 175 -0.83036
-135 ASP 174 THR 176 -0.79389
-136 LYS 175 ALA 177 -0.77783
-137 LYS 175 ILE 178 -0.36447
-138 THR 176 ILE 178 -0.91302
-139 THR 176 GLU 179 -0.37759
-140 ALA 177 GLU 179 -0.98474
-141 ALA 177 SER 180 -0.58604
-142 ILE 178 SER 180 -1.52940
-143 ILE 178 ALA 181 -0.64783
-144 GLU 179 ALA 181 -1.00363
-145 GLU 179 LEU 182 -0.40106
-146 SER 180 LEU 182 -0.97734
-147 SER 180 THR 183 -0.38645
-148 ALA 181 THR 183 -1.05041
-149 ALA 181 ALA 184 -0.46942
-150 LEU 182 ALA 184 -1.15912
-151 LEU 182 LEU 185 -0.50859
-152 THR 183 LEU 185 -1.16721
-153 THR 183 GLU 186 -0.44048
-154 ALA 184 GLU 186 -1.13643
-155 ALA 184 THR 187 -0.51191
-156 LEU 185 THR 187 -1.20085
-157 LEU 185 ALA 188 -0.49159
-158 GLU 186 ALA 188 -1.01779
-159 GLU 186 LEU 189 -0.36500
-160 THR 187 LEU 189 -1.16421
-161 ALA 188 LYS 190 -0.81979
-162 ASP 193 ALA 195 -1.06301
-163 ASP 193 ALA 196 -0.40196
-164 LYS 194 ALA 196 -1.04322
-165 LYS 194 ILE 197 -0.58684
-166 ALA 195 ILE 197 -1.40935
-167 ALA 195 GLU 198 -0.79134
-168 ALA 196 GLU 198 -1.34212
-169 ALA 196 ALA 199 -0.33603
-170 ILE 197 ALA 199 -0.65201
-171 ILE 197 LYS 200 -0.31365
-172 GLU 198 LYS 200 -0.87711
-173 GLU 198 MET 201 -0.38161
-174 ALA 199 MET 201 -1.09604
-175 ALA 199 GLN 202 -0.59054
-176 LYS 200 GLN 202 -2.43346
-177 LYS 200 GLU 203 -0.68628
-178 MET 201 GLU 203 -1.09804
-179 MET 201 LEU 204 -0.46157
-180 GLN 202 LEU 204 -1.22445
-181 GLN 202 ALA 205 -0.57952
-182 GLU 203 ALA 205 -1.15853
-183 GLU 203 GLN 206 -0.37259
-184 LEU 204 GLN 206 -0.98635
-185 LEU 204 VAL 207 -0.43212
-186 ALA 205 VAL 207 -0.73921
-187 SER 208 LYS 210 -0.87125
-188 SER 208 LEU 211 -0.32235
-189 GLN 209 LEU 211 -0.72640
-190 GLN 209 MET 212 -0.34101
-191 LYS 210 MET 212 -1.31956
-192 LYS 210 GLU 213 -0.49622
-193 LEU 211 GLU 213 -1.21903
-194 LEU 211 ILE 214 -0.65364
-195 MET 212 ILE 214 -1.24647
-196 MET 212 ALA 215 -0.53321
-197 GLU 213 ALA 215 -0.87285
-Helix 1 121 132
-Helix 2 135 142
-Helix 3 145 160
-Helix 4 174 190
-Helix 5 193 208
-Helix 6 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 10 13 55 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 41 44 80 77
-antiparallel beta 6 49 52 70 67
-antiparallel beta 7 95 99 114 110
-antiparallel beta 8 99 102 109 106
- UNRES seq:
- beta 9 12 28 25
- beta 11 14 56 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 42 45 81 78
- beta 50 53 71 68
- beta 96 100 115 111
- beta 100 103 110 107
- helix 122 133
- helix 136 143
- helix 146 161
- helix 175 191
- helix 194 209
- helix 210 216
- roznica 0.436392255780435 1
- roznica 0.437790383564057 1
- roznica 0.439147627867759 1
- roznica 0.440460794797735 1
- roznica 0.441726733888081 1
- roznica 0.442942357232164 1
- roznica 0.444104658374652 1
- roznica 0.445210730711952 1
- roznica 0.446257785194141 1
- roznica 0.447243167114271 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 ILE 14 VAL 20
- 37 ILE 14 MET 21
- 38 ILE 14 ILE 51
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 GLY 19 ALA 61
- 54 VAL 20 ARG 58
- 55 VAL 20 LYS 59
- 56 VAL 20 ARG 60
- 57 THR 23 ILE 25
- 58 ALA 26 ASN 28
- 59 LYS 27 THR 29
- 60 THR 30 PRO 32
- 61 ILE 31 ILE 91
- 62 ILE 31 ASP 92
- 63 PRO 32 ASP 90
- 64 PRO 32 ILE 91
- 65 THR 33 PHE 89
- 66 THR 33 ASP 90
- 67 LYS 34 THR 88
- 68 LYS 34 PHE 89
- 69 HIS 35 VAL 87
- 70 HIS 35 THR 88
- 71 SER 36 GLU 86
- 72 SER 36 VAL 87
- 73 GLN 37 GLU 86
- 74 VAL 38 ASN 218
- 75 PHE 39 PRO 83
- 76 PHE 39 GLN 84
- 77 PHE 39 ASN 218
- 78 PHE 39 ARG 219
- 79 PHE 39 LEU 220
- 80 SER 40 ALA 42
- 81 SER 40 ARG 80
- 82 SER 40 GLY 81
- 83 SER 40 MET 82
- 84 SER 40 PRO 83
- 85 SER 40 ARG 219
- 86 SER 40 LEU 220
- 87 THR 41 GLU 43
- 88 THR 41 ARG 80
- 89 THR 41 LEU 220
- 90 THR 41 LEU 221
- 91 ALA 42 PRO 79
- 92 ALA 42 ARG 80
- 93 GLU 43 ASN 45
- 94 GLU 43 PRO 79
- 95 GLU 43 ARG 80
- 96 ASP 44 GLN 46
- 97 ASP 44 PRO 77
- 98 ASP 44 ALA 78
- 99 ASP 44 PRO 79
-100 ASN 45 SER 47
-101 GLN 46 ALA 48
-102 SER 47 ASP 73
-103 SER 47 GLY 74
-104 ALA 48 ASN 71
-105 ALA 48 LEU 72
-106 ALA 48 ASP 73
-107 ALA 48 THR 223
-108 VAL 49 PHE 70
-109 VAL 49 ASN 71
-110 VAL 49 LEU 222
-111 VAL 49 THR 223
-112 SER 50 GLN 69
-113 SER 50 PHE 70
-114 ILE 51 GLY 68
-115 ILE 51 GLN 69
-116 HIS 52 SER 66
-117 HIS 52 LEU 67
-118 HIS 52 GLY 68
-119 HIS 52 GLN 69
-120 VAL 53 LYS 65
-121 VAL 53 SER 66
-122 VAL 53 LEU 67
-123 LEU 54 ASN 64
-124 LEU 54 LYS 65
-125 LEU 54 SER 66
-126 GLN 55 ASN 64
-127 GLY 56 ARG 58
-128 GLU 57 LYS 59
-129 ARG 58 ARG 60
-130 LYS 59 ALA 61
-131 ARG 60 ALA 62
-132 ARG 60 ASP 63
-133 ALA 61 ASP 63
-134 ALA 62 ASN 64
-135 LYS 65 LEU 67
-136 SER 66 GLY 68
-137 LEU 72 GLY 74
-138 ILE 75 PRO 77
-139 PRO 79 GLY 81
-140 ARG 80 MET 82
-141 GLY 81 PRO 83
-142 ILE 85 ALA 101
-143 ILE 85 LYS 102
-144 GLU 86 SER 100
-145 GLU 86 ALA 101
-146 VAL 87 VAL 99
-147 VAL 87 SER 100
-148 THR 88 ASP 90
-149 THR 88 HIS 98
-150 THR 88 VAL 99
-151 PHE 89 LEU 97
-152 PHE 89 HIS 98
-153 ASP 90 ILE 96
-154 ASP 90 LEU 97
-155 ILE 91 ALA 93
-156 ILE 91 ASP 94
-157 ILE 91 GLY 95
-158 ILE 91 ILE 96
-159 ILE 91 LEU 97
-160 ASP 92 ASP 94
-161 ASP 92 GLY 95
-162 ALA 93 GLY 95
-163 ASP 94 ILE 96
-164 GLY 95 LYS 115
-165 ILE 96 THR 113
-166 ILE 96 ILE 114
-167 ILE 96 LYS 115
-168 LEU 97 ILE 112
-169 LEU 97 THR 113
-170 HIS 98 LYS 111
-171 HIS 98 ILE 112
-172 HIS 98 THR 113
-173 VAL 99 GLN 110
-174 VAL 99 LYS 111
-175 SER 100 GLU 109
-176 SER 100 GLN 110
-177 ALA 101 LYS 108
-178 ALA 101 GLU 109
-179 LYS 102 LYS 104
-180 LYS 102 ASN 105
-181 LYS 102 SER 106
-182 LYS 102 GLY 107
-183 LYS 102 LYS 108
-184 ASP 103 ASN 105
-185 ASP 103 SER 106
-186 LYS 104 SER 106
-187 ASN 105 GLY 107
-188 SER 106 LYS 108
-189 ILE 114 ALA 116
-190 ILE 114 SER 117
-191 LYS 115 SER 117
-192 ALA 116 SER 118
-193 LEU 120 GLU 122
-194 LEU 120 ASP 123
-195 LEU 120 GLU 124
-196 ASN 121 ASP 123
-197 ASN 121 GLU 124
-198 ASN 121 ILE 125
-199 GLU 122 GLU 124
-200 GLU 122 ILE 125
-201 ASP 123 ILE 125
-202 ASP 123 GLN 126
-203 GLU 124 GLN 126
-204 GLU 124 LYS 127
-205 ILE 125 LYS 127
-206 ILE 125 MET 128
-207 GLN 126 MET 128
-208 GLN 126 VAL 129
-209 GLN 126 ARG 130
-210 LYS 127 VAL 129
-211 LYS 127 ARG 130
-212 LYS 127 ASP 131
-213 MET 128 ARG 130
-214 MET 128 ASP 131
-215 VAL 129 ASP 131
-216 VAL 129 ALA 132
-217 ARG 130 ALA 132
-218 ARG 130 GLU 133
-219 ASP 131 GLU 133
-220 ASP 131 ALA 134
-221 ASP 131 ASN 135
-222 ALA 132 ALA 134
-223 ALA 132 ASN 135
-224 GLU 133 ASN 135
-225 GLU 133 ALA 136
-226 ALA 134 ALA 136
-227 ASN 135 GLU 137
-228 ASN 135 ALA 138
-229 ALA 136 ALA 138
-230 ALA 136 ASP 139
-231 ALA 136 ARG 140
-232 GLU 137 ASP 139
-233 GLU 137 ARG 140
-234 GLU 137 LYS 141
-235 ALA 138 ARG 140
-236 ALA 138 LYS 141
-237 ASP 139 LYS 141
-238 ASP 139 PHE 142
-239 ARG 140 PHE 142
-240 ARG 140 GLU 143
-241 LYS 141 GLU 143
-242 LYS 141 GLU 144
-243 PHE 142 GLU 144
-244 PHE 142 LEU 145
-245 GLU 143 LEU 145
-246 GLU 143 VAL 146
-247 GLU 143 GLN 147
-248 GLU 144 VAL 146
-249 GLU 144 GLN 147
-250 LEU 145 GLN 147
-251 LEU 145 THR 148
-252 VAL 146 THR 148
-253 VAL 146 ARG 149
-254 VAL 146 ASN 150
-255 GLN 147 ARG 149
-256 GLN 147 ASN 150
-257 THR 148 ASN 150
-258 THR 148 GLN 151
-259 ARG 149 GLN 151
-260 ARG 149 GLY 152
-261 ASN 150 GLY 152
-262 ASN 150 ASP 153
-263 GLN 151 ASP 153
-264 GLN 151 HIS 154
-265 GLY 152 HIS 154
-266 GLY 152 LEU 155
-267 GLY 152 LEU 156
-268 ASP 153 LEU 155
-269 ASP 153 LEU 156
-270 ASP 153 HIS 157
-271 HIS 154 LEU 156
-272 HIS 154 HIS 157
-273 HIS 154 SER 158
-274 LEU 155 HIS 157
-275 LEU 155 SER 158
-276 LEU 155 THR 159
-277 LEU 156 SER 158
-278 LEU 156 THR 159
-279 HIS 157 THR 159
-280 HIS 157 ARG 160
-281 SER 158 ARG 160
-282 SER 158 LYS 161
-283 SER 158 GLN 162
-284 THR 159 LYS 161
-285 THR 159 GLN 162
-286 ARG 160 GLN 162
-287 ARG 160 VAL 163
-288 LYS 161 VAL 163
-289 LYS 161 GLU 164
-290 GLN 162 GLU 164
-291 GLN 162 GLU 165
-292 VAL 163 GLU 165
-293 VAL 163 ALA 166
-294 GLU 164 ALA 166
-295 GLU 165 GLY 167
-296 ALA 166 ASP 168
-297 ALA 166 LYS 169
-298 GLY 167 LYS 169
-299 ASP 168 LEU 170
-300 LEU 170 ALA 172
-301 LEU 170 ASP 173
-302 LEU 170 ASP 174
-303 PRO 171 ASP 173
-304 PRO 171 ASP 174
-305 PRO 171 LYS 175
-306 ALA 172 ASP 174
-307 ALA 172 LYS 175
-308 ASP 173 LYS 175
-309 ASP 173 THR 176
-310 ASP 174 THR 176
-311 ASP 174 ALA 177
-312 LYS 175 ALA 177
-313 LYS 175 ILE 178
-314 THR 176 ILE 178
-315 THR 176 GLU 179
-316 ALA 177 GLU 179
-317 ALA 177 SER 180
-318 ALA 177 ALA 181
-319 ILE 178 SER 180
-320 ILE 178 ALA 181
-321 ILE 178 LEU 182
-322 GLU 179 ALA 181
-323 GLU 179 LEU 182
-324 SER 180 LEU 182
-325 SER 180 THR 183
-326 ALA 181 THR 183
-327 ALA 181 ALA 184
-328 LEU 182 ALA 184
-329 LEU 182 LEU 185
-330 THR 183 LEU 185
-331 THR 183 GLU 186
-332 ALA 184 GLU 186
-333 ALA 184 THR 187
-334 ALA 184 ALA 188
-335 LEU 185 THR 187
-336 LEU 185 ALA 188
-337 GLU 186 ALA 188
-338 GLU 186 LEU 189
-339 THR 187 LEU 189
-340 THR 187 LYS 190
-341 ALA 188 LYS 190
-342 LEU 189 GLY 191
-343 GLY 191 ASP 193
-344 GLU 192 LYS 194
-345 ASP 193 ALA 195
-346 ASP 193 ALA 196
-347 ASP 193 ILE 197
-348 LYS 194 ALA 196
-349 LYS 194 ILE 197
-350 LYS 194 GLU 198
-351 ALA 195 ILE 197
-352 ALA 195 GLU 198
-353 ALA 195 ALA 199
-354 ALA 196 GLU 198
-355 ALA 196 ALA 199
-356 ILE 197 ALA 199
-357 ILE 197 LYS 200
-358 GLU 198 LYS 200
-359 GLU 198 MET 201
-360 ALA 199 MET 201
-361 ALA 199 GLN 202
-362 LYS 200 GLN 202
-363 LYS 200 GLU 203
-364 LYS 200 LEU 204
-365 MET 201 GLU 203
-366 MET 201 LEU 204
-367 MET 201 ALA 205
-368 GLN 202 LEU 204
-369 GLN 202 ALA 205
-370 GLU 203 ALA 205
-371 GLU 203 GLN 206
-372 LEU 204 GLN 206
-373 LEU 204 VAL 207
-374 ALA 205 VAL 207
-375 ALA 205 SER 208
-376 GLN 206 SER 208
-377 VAL 207 GLN 209
-378 SER 208 LYS 210
-379 SER 208 LEU 211
-380 GLN 209 LEU 211
-381 GLN 209 MET 212
-382 LYS 210 MET 212
-383 LYS 210 GLU 213
-384 LYS 210 ILE 214
-385 LEU 211 GLU 213
-386 LEU 211 ILE 214
-387 LEU 211 ALA 215
-388 MET 212 ILE 214
-389 MET 212 ALA 215
-390 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -215.201075658914
- VDW energy between peptide-group centers: -350.414258471202
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.59295
- 2 VAL 7 ASN 28 -0.63526
- 3 VAL 7 THR 29 -0.67112
- 4 THR 8 LYS 27 -0.30494
- 5 PRO 9 LYS 27 -0.40385
- 6 LEU 10 ALA 26 -0.49200
- 7 LEU 10 GLN 55 -0.49404
- 8 SER 11 ILE 25 -0.75190
- 9 SER 11 GLN 55 -0.96701
- 10 LEU 12 THR 23 -0.45290
- 11 LEU 12 LEU 24 -0.37680
- 12 LEU 12 LEU 54 -0.56158
- 13 GLY 13 THR 22 -0.32108
- 14 GLY 13 VAL 53 -0.49394
- 15 ILE 14 MET 21 -0.38507
- 16 GLU 15 GLY 19 -0.58636
- 17 GLU 15 VAL 20 -0.81744
- 18 THR 16 GLY 18 -1.76180
- 19 THR 16 LEU 221 -0.30213
- 20 GLY 19 ARG 60 -0.63496
- 21 VAL 20 LYS 59 -0.49300
- 22 VAL 20 ARG 60 -0.67706
- 23 ALA 26 ASN 28 -0.55252
- 24 PRO 32 ILE 91 -0.38321
- 25 THR 33 ASP 90 -0.48775
- 26 LYS 34 THR 88 -0.31429
- 27 LYS 34 PHE 89 -0.41830
- 28 HIS 35 THR 88 -0.44210
- 29 SER 36 VAL 87 -0.49056
- 30 PHE 39 ARG 219 -0.86994
- 31 THR 41 ARG 80 -0.31285
- 32 ALA 42 ARG 80 -0.38914
- 33 GLU 43 ASN 45 -0.55068
- 34 GLU 43 PRO 79 -1.06030
- 35 ASP 44 ALA 78 -0.31071
- 36 SER 47 ASP 73 -0.32563
- 37 SER 47 GLY 74 -0.40546
- 38 ALA 48 LEU 72 -0.42580
- 39 VAL 49 THR 223 -0.83481
- 40 SER 50 PHE 70 -0.63554
- 41 ILE 51 GLN 69 -0.74888
- 42 HIS 52 GLY 68 -0.64893
- 43 VAL 53 SER 66 -1.02260
- 44 LEU 54 ASN 64 -0.36430
- 45 LEU 54 LYS 65 -0.59773
- 46 ARG 60 ALA 62 -1.04855
- 47 ALA 61 ASP 63 -0.85714
- 48 ILE 85 ALA 101 -0.64470
- 49 ILE 85 LYS 102 -0.35812
- 50 PHE 89 HIS 98 -0.43490
- 51 ASP 90 LEU 97 -0.68005
- 52 ILE 91 GLY 95 -0.45932
- 53 ILE 91 ILE 96 -0.43821
- 54 ASP 92 ASP 94 -1.01163
- 55 ILE 96 ILE 114 -0.32386
- 56 LEU 97 THR 113 -0.50225
- 57 HIS 98 ILE 112 -0.54765
- 58 VAL 99 LYS 111 -0.47583
- 59 SER 100 GLU 109 -0.47606
- 60 SER 100 GLN 110 -0.45236
- 61 ALA 101 LYS 108 -0.36401
- 62 LYS 102 GLY 107 -0.63351
- 63 LYS 102 LYS 108 -0.31790
- 64 ASP 103 ASN 105 -0.77446
- 65 LYS 115 SER 117 -0.99271
- 66 LEU 120 GLU 124 -0.48273
- 67 ASN 121 ASP 123 -1.27113
- 68 ASN 121 GLU 124 -0.91237
- 69 GLU 122 GLU 124 -2.31686
- 70 GLU 122 ILE 125 -0.49699
- 71 ASP 123 ILE 125 -0.70991
- 72 ASP 123 GLN 126 -0.30571
- 73 GLU 124 GLN 126 -1.04302
- 74 GLU 124 LYS 127 -0.57088
- 75 ILE 125 LYS 127 -1.84168
- 76 ILE 125 MET 128 -0.43916
- 77 GLN 126 MET 128 -1.59754
- 78 GLN 126 VAL 129 -0.84707
- 79 LYS 127 VAL 129 -1.30372
- 80 LYS 127 ARG 130 -0.52447
- 81 MET 128 ARG 130 -0.80346
- 82 MET 128 ASP 131 -0.45411
- 83 VAL 129 ASP 131 -1.04440
- 84 ASP 131 GLU 133 -1.07132
- 85 ASP 131 ALA 134 -0.39310
- 86 ALA 132 ALA 134 -0.86853
- 87 ALA 132 ASN 135 -0.84034
- 88 GLU 133 ASN 135 -2.55770
- 89 ASN 135 GLU 137 -0.95842
- 90 ASN 135 ALA 138 -0.40863
- 91 ALA 136 ALA 138 -1.11267
- 92 ALA 136 ASP 139 -0.61173
- 93 GLU 137 ASP 139 -2.86899
- 94 GLU 137 ARG 140 -0.83698
- 95 ALA 138 ARG 140 -1.23382
- 96 ALA 138 LYS 141 -0.63589
- 97 ASP 139 LYS 141 -1.21913
- 98 ARG 140 GLU 143 -0.35377
- 99 LYS 141 GLU 143 -1.33766
-100 LYS 141 GLU 144 -0.43148
-101 PHE 142 GLU 144 -0.91371
-102 PHE 142 LEU 145 -0.44202
-103 GLU 143 LEU 145 -2.17633
-104 GLU 143 VAL 146 -0.48596
-105 GLU 144 VAL 146 -0.66121
-106 GLU 144 GLN 147 -0.35150
-107 LEU 145 GLN 147 -1.14393
-108 VAL 146 THR 148 -0.57171
-109 VAL 146 ARG 149 -0.36028
-110 GLN 147 ARG 149 -1.03556
-111 GLN 147 ASN 150 -0.45539
-112 THR 148 ASN 150 -0.97991
-113 THR 148 GLN 151 -0.32450
-114 ARG 149 GLN 151 -1.99194
-115 ARG 149 GLY 152 -0.61536
-116 ASN 150 GLY 152 -1.06858
-117 ASN 150 ASP 153 -0.33415
-118 GLN 151 ASP 153 -1.11661
-119 GLN 151 HIS 154 -0.54642
-120 GLY 152 HIS 154 -2.16804
-121 GLY 152 LEU 155 -0.78105
-122 ASP 153 LEU 155 -1.22635
-123 ASP 153 LEU 156 -0.53264
-124 HIS 154 LEU 156 -1.00996
-125 HIS 154 HIS 157 -0.47860
-126 LEU 155 HIS 157 -0.89291
-127 LEU 155 SER 158 -0.52133
-128 LEU 156 SER 158 -1.09085
-129 LEU 156 THR 159 -0.61101
-130 HIS 157 THR 159 -0.99069
-131 SER 158 LYS 161 -0.30896
-132 THR 159 LYS 161 -1.05328
-133 THR 159 GLN 162 -0.30765
-134 ARG 160 GLN 162 -0.54821
-135 LYS 161 VAL 163 -1.60665
-136 LYS 161 GLU 164 -0.31179
-137 VAL 163 GLU 165 -0.88411
-138 VAL 163 ALA 166 -0.44744
-139 GLU 164 ALA 166 -1.90732
-140 ALA 166 ASP 168 -1.08988
-141 ALA 166 LYS 169 -0.49552
-142 GLY 167 LYS 169 -0.74460
-143 PRO 171 ASP 173 -1.26250
-144 PRO 171 ASP 174 -0.63051
-145 ALA 172 ASP 174 -1.33101
-146 ALA 172 LYS 175 -0.44494
-147 ASP 173 LYS 175 -0.83787
-148 ASP 174 THR 176 -0.79521
-149 LYS 175 ALA 177 -0.77643
-150 LYS 175 ILE 178 -0.36418
-151 THR 176 ILE 178 -0.93211
-152 THR 176 GLU 179 -0.37972
-153 ALA 177 GLU 179 -0.97906
-154 ALA 177 SER 180 -0.59367
-155 ILE 178 SER 180 -1.58054
-156 ILE 178 ALA 181 -0.64821
-157 GLU 179 ALA 181 -0.98910
-158 GLU 179 LEU 182 -0.39879
-159 SER 180 LEU 182 -0.97932
-160 SER 180 THR 183 -0.38623
-161 ALA 181 THR 183 -1.06981
-162 ALA 181 ALA 184 -0.46801
-163 LEU 182 ALA 184 -1.15416
-164 LEU 182 LEU 185 -0.50687
-165 THR 183 LEU 185 -1.17249
-166 THR 183 GLU 186 -0.44474
-167 ALA 184 GLU 186 -1.16787
-168 ALA 184 THR 187 -0.52058
-169 LEU 185 THR 187 -1.20978
-170 LEU 185 ALA 188 -0.49362
-171 GLU 186 ALA 188 -1.01838
-172 GLU 186 LEU 189 -0.36347
-173 THR 187 LEU 189 -1.16092
-174 ALA 188 LYS 190 -0.82144
-175 ASP 193 ALA 195 -1.06261
-176 ASP 193 ALA 196 -0.40104
-177 LYS 194 ALA 196 -1.03652
-178 LYS 194 ILE 197 -0.58712
-179 ALA 195 ILE 197 -1.45338
-180 ALA 195 GLU 198 -0.81761
-181 ALA 196 GLU 198 -1.36021
-182 ALA 196 ALA 199 -0.34094
-183 ILE 197 ALA 199 -0.66296
-184 ILE 197 LYS 200 -0.30779
-185 GLU 198 LYS 200 -0.84541
-186 GLU 198 MET 201 -0.37110
-187 ALA 199 MET 201 -1.09762
-188 ALA 199 GLN 202 -0.58299
-189 LYS 200 GLN 202 -2.52518
-190 LYS 200 GLU 203 -0.70349
-191 MET 201 GLU 203 -1.12658
-192 MET 201 LEU 204 -0.46740
-193 GLN 202 LEU 204 -1.23637
-194 GLN 202 ALA 205 -0.57764
-195 GLU 203 ALA 205 -1.15135
-196 GLU 203 GLN 206 -0.37533
-197 LEU 204 GLN 206 -1.00485
-198 LEU 204 VAL 207 -0.43232
-199 ALA 205 VAL 207 -0.74252
-200 SER 208 LYS 210 -0.87883
-201 SER 208 LEU 211 -0.32224
-202 GLN 209 LEU 211 -0.72923
-203 GLN 209 MET 212 -0.33829
-204 LYS 210 MET 212 -1.30450
-205 LYS 210 GLU 213 -0.49556
-206 LEU 211 GLU 213 -1.22736
-207 LEU 211 ILE 214 -0.66131
-208 MET 212 ILE 214 -1.26034
-209 MET 212 ALA 215 -0.53606
-210 GLU 213 ALA 215 -0.86630
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.59295
- 2 VAL 7 THR 29 -0.67112
- 3 PRO 9 LYS 27 -0.40385
- 4 LEU 10 ALA 26 -0.49200
- 5 SER 11 ILE 25 -0.75190
- 6 SER 11 GLN 55 -0.96701
- 7 LEU 12 THR 23 -0.45290
- 8 LEU 12 LEU 54 -0.56158
- 9 GLY 13 THR 22 -0.32108
- 10 GLY 13 VAL 53 -0.49394
- 11 ILE 14 MET 21 -0.38507
- 12 GLU 15 VAL 20 -0.81744
- 13 THR 16 GLY 18 -1.76180
- 14 THR 16 LEU 221 -0.30213
- 15 VAL 20 ARG 60 -0.67706
- 16 ALA 26 ASN 28 -0.55252
- 17 PRO 32 ILE 91 -0.38321
- 18 THR 33 ASP 90 -0.48775
- 19 LYS 34 PHE 89 -0.41830
- 20 HIS 35 THR 88 -0.44210
- 21 SER 36 VAL 87 -0.49056
- 22 PHE 39 ARG 219 -0.86994
- 23 ALA 42 ARG 80 -0.38914
- 24 GLU 43 ASN 45 -0.55068
- 25 GLU 43 PRO 79 -1.06030
- 26 ASP 44 ALA 78 -0.31071
- 27 SER 47 GLY 74 -0.40546
- 28 ALA 48 LEU 72 -0.42580
- 29 VAL 49 THR 223 -0.83481
- 30 SER 50 PHE 70 -0.63554
- 31 ILE 51 GLN 69 -0.74888
- 32 HIS 52 GLY 68 -0.64893
- 33 VAL 53 SER 66 -1.02260
- 34 LEU 54 LYS 65 -0.59773
- 35 ARG 60 ALA 62 -1.04855
- 36 ALA 61 ASP 63 -0.85714
- 37 ILE 85 ALA 101 -0.64470
- 38 PHE 89 HIS 98 -0.43490
- 39 ASP 90 LEU 97 -0.68005
- 40 ILE 91 GLY 95 -0.45932
- 41 ASP 92 ASP 94 -1.01163
- 42 ILE 96 ILE 114 -0.32386
- 43 LEU 97 THR 113 -0.50225
- 44 HIS 98 ILE 112 -0.54765
- 45 VAL 99 LYS 111 -0.47583
- 46 SER 100 GLU 109 -0.47606
- 47 ALA 101 LYS 108 -0.36401
- 48 LYS 102 GLY 107 -0.63351
- 49 ASP 103 ASN 105 -0.77446
- 50 LYS 115 SER 117 -0.99271
- 51 LEU 120 GLU 124 -0.48273
- 52 ASN 121 ASP 123 -1.27113
- 53 ASN 121 GLU 124 -0.91237
- 54 GLU 122 GLU 124 -2.31686
- 55 GLU 122 ILE 125 -0.49699
- 56 ASP 123 ILE 125 -0.70991
- 57 ASP 123 GLN 126 -0.30571
- 58 GLU 124 GLN 126 -1.04302
- 59 GLU 124 LYS 127 -0.57088
- 60 ILE 125 LYS 127 -1.84168
- 61 ILE 125 MET 128 -0.43916
- 62 GLN 126 MET 128 -1.59754
- 63 GLN 126 VAL 129 -0.84707
- 64 LYS 127 VAL 129 -1.30372
- 65 LYS 127 ARG 130 -0.52447
- 66 MET 128 ARG 130 -0.80346
- 67 MET 128 ASP 131 -0.45411
- 68 VAL 129 ASP 131 -1.04440
- 69 ASP 131 GLU 133 -1.07132
- 70 ASP 131 ALA 134 -0.39310
- 71 ALA 132 ALA 134 -0.86853
- 72 ALA 132 ASN 135 -0.84034
- 73 GLU 133 ASN 135 -2.55770
- 74 ASN 135 GLU 137 -0.95842
- 75 ASN 135 ALA 138 -0.40863
- 76 ALA 136 ALA 138 -1.11267
- 77 ALA 136 ASP 139 -0.61173
- 78 GLU 137 ASP 139 -2.86899
- 79 GLU 137 ARG 140 -0.83698
- 80 ALA 138 ARG 140 -1.23382
- 81 ALA 138 LYS 141 -0.63589
- 82 ASP 139 LYS 141 -1.21913
- 83 ARG 140 GLU 143 -0.35377
- 84 LYS 141 GLU 143 -1.33766
- 85 LYS 141 GLU 144 -0.43148
- 86 PHE 142 GLU 144 -0.91371
- 87 PHE 142 LEU 145 -0.44202
- 88 GLU 143 LEU 145 -2.17633
- 89 GLU 143 VAL 146 -0.48596
- 90 GLU 144 VAL 146 -0.66121
- 91 GLU 144 GLN 147 -0.35150
- 92 LEU 145 GLN 147 -1.14393
- 93 VAL 146 THR 148 -0.57171
- 94 VAL 146 ARG 149 -0.36028
- 95 GLN 147 ARG 149 -1.03556
- 96 GLN 147 ASN 150 -0.45539
- 97 THR 148 ASN 150 -0.97991
- 98 THR 148 GLN 151 -0.32450
- 99 ARG 149 GLN 151 -1.99194
-100 ARG 149 GLY 152 -0.61536
-101 ASN 150 GLY 152 -1.06858
-102 ASN 150 ASP 153 -0.33415
-103 GLN 151 ASP 153 -1.11661
-104 GLN 151 HIS 154 -0.54642
-105 GLY 152 HIS 154 -2.16804
-106 GLY 152 LEU 155 -0.78105
-107 ASP 153 LEU 155 -1.22635
-108 ASP 153 LEU 156 -0.53264
-109 HIS 154 LEU 156 -1.00996
-110 HIS 154 HIS 157 -0.47860
-111 LEU 155 HIS 157 -0.89291
-112 LEU 155 SER 158 -0.52133
-113 LEU 156 SER 158 -1.09085
-114 LEU 156 THR 159 -0.61101
-115 HIS 157 THR 159 -0.99069
-116 SER 158 LYS 161 -0.30896
-117 THR 159 LYS 161 -1.05328
-118 THR 159 GLN 162 -0.30765
-119 ARG 160 GLN 162 -0.54821
-120 LYS 161 VAL 163 -1.60665
-121 LYS 161 GLU 164 -0.31179
-122 VAL 163 GLU 165 -0.88411
-123 VAL 163 ALA 166 -0.44744
-124 GLU 164 ALA 166 -1.90732
-125 ALA 166 ASP 168 -1.08988
-126 ALA 166 LYS 169 -0.49552
-127 GLY 167 LYS 169 -0.74460
-128 PRO 171 ASP 173 -1.26250
-129 PRO 171 ASP 174 -0.63051
-130 ALA 172 ASP 174 -1.33101
-131 ALA 172 LYS 175 -0.44494
-132 ASP 173 LYS 175 -0.83787
-133 ASP 174 THR 176 -0.79521
-134 LYS 175 ALA 177 -0.77643
-135 LYS 175 ILE 178 -0.36418
-136 THR 176 ILE 178 -0.93211
-137 THR 176 GLU 179 -0.37972
-138 ALA 177 GLU 179 -0.97906
-139 ALA 177 SER 180 -0.59367
-140 ILE 178 SER 180 -1.58054
-141 ILE 178 ALA 181 -0.64821
-142 GLU 179 ALA 181 -0.98910
-143 GLU 179 LEU 182 -0.39879
-144 SER 180 LEU 182 -0.97932
-145 SER 180 THR 183 -0.38623
-146 ALA 181 THR 183 -1.06981
-147 ALA 181 ALA 184 -0.46801
-148 LEU 182 ALA 184 -1.15416
-149 LEU 182 LEU 185 -0.50687
-150 THR 183 LEU 185 -1.17249
-151 THR 183 GLU 186 -0.44474
-152 ALA 184 GLU 186 -1.16787
-153 ALA 184 THR 187 -0.52058
-154 LEU 185 THR 187 -1.20978
-155 LEU 185 ALA 188 -0.49362
-156 GLU 186 ALA 188 -1.01838
-157 GLU 186 LEU 189 -0.36347
-158 THR 187 LEU 189 -1.16092
-159 ALA 188 LYS 190 -0.82144
-160 ASP 193 ALA 195 -1.06261
-161 ASP 193 ALA 196 -0.40104
-162 LYS 194 ALA 196 -1.03652
-163 LYS 194 ILE 197 -0.58712
-164 ALA 195 ILE 197 -1.45338
-165 ALA 195 GLU 198 -0.81761
-166 ALA 196 GLU 198 -1.36021
-167 ALA 196 ALA 199 -0.34094
-168 ILE 197 ALA 199 -0.66296
-169 ILE 197 LYS 200 -0.30779
-170 GLU 198 LYS 200 -0.84541
-171 GLU 198 MET 201 -0.37110
-172 ALA 199 MET 201 -1.09762
-173 ALA 199 GLN 202 -0.58299
-174 LYS 200 GLN 202 -2.52518
-175 LYS 200 GLU 203 -0.70349
-176 MET 201 GLU 203 -1.12658
-177 MET 201 LEU 204 -0.46740
-178 GLN 202 LEU 204 -1.23637
-179 GLN 202 ALA 205 -0.57764
-180 GLU 203 ALA 205 -1.15135
-181 GLU 203 GLN 206 -0.37533
-182 LEU 204 GLN 206 -1.00485
-183 LEU 204 VAL 207 -0.43232
-184 ALA 205 VAL 207 -0.74252
-185 SER 208 LYS 210 -0.87883
-186 SER 208 LEU 211 -0.32224
-187 GLN 209 LEU 211 -0.72923
-188 GLN 209 MET 212 -0.33829
-189 LYS 210 MET 212 -1.30450
-190 LYS 210 GLU 213 -0.49556
-191 LEU 211 GLU 213 -1.22736
-192 LEU 211 ILE 214 -0.66131
-193 MET 212 ILE 214 -1.26034
-194 MET 212 ALA 215 -0.53606
-195 GLU 213 ALA 215 -0.86630
-Helix 1 121 132
-Helix 2 135 142
-Helix 3 145 160
-Helix 4 174 190
-Helix 5 193 208
-Helix 6 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 10 13 55 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 41 44 80 77
-antiparallel beta 6 49 52 70 67
-antiparallel beta 7 95 99 114 110
-antiparallel beta 8 99 102 109 106
- UNRES seq:
- beta 9 12 28 25
- beta 11 14 56 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 42 45 81 78
- beta 50 53 71 68
- beta 96 100 115 111
- beta 100 103 110 107
- helix 122 133
- helix 136 143
- helix 146 161
- helix 175 191
- helix 194 209
- helix 210 216
- roznica 0.448163303710508 1
- roznica 0.449016927954847 1
- roznica 0.449801877430882 1
- roznica 0.450516178700643 1
- roznica 0.451158057202204 1
- roznica 0.451725945533903 1
- roznica 0.452218490103910 1
- roznica 0.452634556198762 1
- roznica 0.452973231516382 1
-Velocities reset to random values, time 3.00
-Momenta zeroed out, time 3.00
- roznica 0.453204671671297 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 ILE 14 VAL 20
- 37 ILE 14 MET 21
- 38 ILE 14 ILE 51
- 39 ILE 14 HIS 52
- 40 GLU 15 GLY 18
- 41 GLU 15 GLY 19
- 42 GLU 15 VAL 20
- 43 GLU 15 MET 21
- 44 GLU 15 LEU 221
- 45 THR 16 GLY 18
- 46 THR 16 GLY 19
- 47 THR 16 LEU 220
- 48 THR 16 LEU 221
- 49 MET 17 GLY 19
- 50 GLY 19 LYS 59
- 51 GLY 19 ARG 60
- 52 GLY 19 ALA 61
- 53 VAL 20 ARG 58
- 54 VAL 20 LYS 59
- 55 VAL 20 ARG 60
- 56 THR 23 ILE 25
- 57 ALA 26 ASN 28
- 58 LYS 27 THR 29
- 59 THR 30 PRO 32
- 60 ILE 31 ILE 91
- 61 ILE 31 ASP 92
- 62 PRO 32 ASP 90
- 63 PRO 32 ILE 91
- 64 THR 33 PHE 89
- 65 THR 33 ASP 90
- 66 LYS 34 THR 88
- 67 LYS 34 PHE 89
- 68 HIS 35 VAL 87
- 69 HIS 35 THR 88
- 70 SER 36 GLU 86
- 71 SER 36 VAL 87
- 72 GLN 37 GLU 86
- 73 VAL 38 ASN 218
- 74 PHE 39 PRO 83
- 75 PHE 39 GLN 84
- 76 PHE 39 ASN 218
- 77 PHE 39 ARG 219
- 78 PHE 39 LEU 220
- 79 SER 40 ALA 42
- 80 SER 40 ARG 80
- 81 SER 40 GLY 81
- 82 SER 40 MET 82
- 83 SER 40 PRO 83
- 84 SER 40 ARG 219
- 85 SER 40 LEU 220
- 86 THR 41 GLU 43
- 87 THR 41 ARG 80
- 88 THR 41 LEU 220
- 89 THR 41 LEU 221
- 90 ALA 42 PRO 79
- 91 ALA 42 ARG 80
- 92 GLU 43 ASN 45
- 93 GLU 43 ALA 78
- 94 GLU 43 PRO 79
- 95 GLU 43 ARG 80
- 96 ASP 44 GLN 46
- 97 ASP 44 PRO 77
- 98 ASP 44 ALA 78
- 99 ASP 44 PRO 79
-100 ASN 45 SER 47
-101 GLN 46 ALA 48
-102 SER 47 ASP 73
-103 SER 47 GLY 74
-104 ALA 48 ASN 71
-105 ALA 48 LEU 72
-106 ALA 48 ASP 73
-107 ALA 48 THR 223
-108 VAL 49 PHE 70
-109 VAL 49 ASN 71
-110 VAL 49 LEU 222
-111 VAL 49 THR 223
-112 SER 50 GLN 69
-113 SER 50 PHE 70
-114 ILE 51 GLY 68
-115 ILE 51 GLN 69
-116 HIS 52 SER 66
-117 HIS 52 LEU 67
-118 HIS 52 GLY 68
-119 HIS 52 GLN 69
-120 VAL 53 LYS 65
-121 VAL 53 SER 66
-122 VAL 53 LEU 67
-123 LEU 54 ASN 64
-124 LEU 54 LYS 65
-125 LEU 54 SER 66
-126 GLN 55 ASN 64
-127 GLY 56 ARG 58
-128 GLU 57 LYS 59
-129 ARG 58 ARG 60
-130 LYS 59 ALA 61
-131 ARG 60 ALA 62
-132 ARG 60 ASP 63
-133 ALA 61 ASP 63
-134 ALA 62 ASN 64
-135 LYS 65 LEU 67
-136 SER 66 GLY 68
-137 ILE 75 PRO 77
-138 PRO 79 GLY 81
-139 ARG 80 MET 82
-140 GLY 81 PRO 83
-141 ILE 85 ALA 101
-142 ILE 85 LYS 102
-143 GLU 86 SER 100
-144 GLU 86 ALA 101
-145 VAL 87 VAL 99
-146 VAL 87 SER 100
-147 THR 88 ASP 90
-148 THR 88 HIS 98
-149 THR 88 VAL 99
-150 PHE 89 LEU 97
-151 PHE 89 HIS 98
-152 ASP 90 ILE 96
-153 ASP 90 LEU 97
-154 ILE 91 ALA 93
-155 ILE 91 ASP 94
-156 ILE 91 GLY 95
-157 ILE 91 ILE 96
-158 ILE 91 LEU 97
-159 ASP 92 ASP 94
-160 ASP 92 GLY 95
-161 ALA 93 GLY 95
-162 ASP 94 ILE 96
-163 GLY 95 LYS 115
-164 ILE 96 THR 113
-165 ILE 96 ILE 114
-166 ILE 96 LYS 115
-167 LEU 97 ILE 112
-168 LEU 97 THR 113
-169 HIS 98 LYS 111
-170 HIS 98 ILE 112
-171 HIS 98 THR 113
-172 VAL 99 GLN 110
-173 VAL 99 LYS 111
-174 SER 100 GLU 109
-175 SER 100 GLN 110
-176 ALA 101 LYS 108
-177 ALA 101 GLU 109
-178 LYS 102 LYS 104
-179 LYS 102 ASN 105
-180 LYS 102 SER 106
-181 LYS 102 GLY 107
-182 LYS 102 LYS 108
-183 ASP 103 ASN 105
-184 ASP 103 SER 106
-185 LYS 104 SER 106
-186 ASN 105 GLY 107
-187 SER 106 LYS 108
-188 ILE 114 ALA 116
-189 ILE 114 SER 117
-190 LYS 115 SER 117
-191 ALA 116 SER 118
-192 LEU 120 GLU 122
-193 LEU 120 ASP 123
-194 LEU 120 GLU 124
-195 ASN 121 ASP 123
-196 ASN 121 GLU 124
-197 ASN 121 ILE 125
-198 GLU 122 GLU 124
-199 GLU 122 ILE 125
-200 ASP 123 ILE 125
-201 ASP 123 GLN 126
-202 GLU 124 GLN 126
-203 GLU 124 LYS 127
-204 ILE 125 LYS 127
-205 ILE 125 MET 128
-206 GLN 126 MET 128
-207 GLN 126 VAL 129
-208 GLN 126 ARG 130
-209 LYS 127 VAL 129
-210 LYS 127 ARG 130
-211 LYS 127 ASP 131
-212 MET 128 ARG 130
-213 MET 128 ASP 131
-214 VAL 129 ASP 131
-215 VAL 129 ALA 132
-216 ARG 130 ALA 132
-217 ARG 130 GLU 133
-218 ASP 131 GLU 133
-219 ASP 131 ALA 134
-220 ASP 131 ASN 135
-221 ALA 132 ALA 134
-222 ALA 132 ASN 135
-223 GLU 133 ASN 135
-224 GLU 133 ALA 136
-225 ALA 134 ALA 136
-226 ASN 135 GLU 137
-227 ASN 135 ALA 138
-228 ALA 136 ALA 138
-229 ALA 136 ASP 139
-230 ALA 136 ARG 140
-231 GLU 137 ASP 139
-232 GLU 137 ARG 140
-233 GLU 137 LYS 141
-234 ALA 138 ARG 140
-235 ALA 138 LYS 141
-236 ASP 139 LYS 141
-237 ASP 139 PHE 142
-238 ARG 140 PHE 142
-239 ARG 140 GLU 143
-240 ARG 140 GLU 144
-241 LYS 141 GLU 143
-242 LYS 141 GLU 144
-243 PHE 142 GLU 144
-244 PHE 142 LEU 145
-245 GLU 143 LEU 145
-246 GLU 143 VAL 146
-247 GLU 143 GLN 147
-248 GLU 144 VAL 146
-249 GLU 144 GLN 147
-250 LEU 145 GLN 147
-251 LEU 145 THR 148
-252 VAL 146 THR 148
-253 VAL 146 ARG 149
-254 VAL 146 ASN 150
-255 GLN 147 ARG 149
-256 GLN 147 ASN 150
-257 THR 148 ASN 150
-258 THR 148 GLN 151
-259 ARG 149 GLN 151
-260 ARG 149 GLY 152
-261 ASN 150 GLY 152
-262 ASN 150 ASP 153
-263 GLN 151 ASP 153
-264 GLN 151 HIS 154
-265 GLY 152 HIS 154
-266 GLY 152 LEU 155
-267 GLY 152 LEU 156
-268 ASP 153 LEU 155
-269 ASP 153 LEU 156
-270 ASP 153 HIS 157
-271 HIS 154 LEU 156
-272 HIS 154 HIS 157
-273 HIS 154 SER 158
-274 LEU 155 HIS 157
-275 LEU 155 SER 158
-276 LEU 155 THR 159
-277 LEU 156 SER 158
-278 LEU 156 THR 159
-279 HIS 157 THR 159
-280 HIS 157 ARG 160
-281 SER 158 ARG 160
-282 SER 158 LYS 161
-283 SER 158 GLN 162
-284 THR 159 LYS 161
-285 THR 159 GLN 162
-286 ARG 160 GLN 162
-287 ARG 160 VAL 163
-288 LYS 161 VAL 163
-289 LYS 161 GLU 164
-290 GLN 162 GLU 164
-291 GLN 162 GLU 165
-292 VAL 163 GLU 165
-293 VAL 163 ALA 166
-294 GLU 164 ALA 166
-295 GLU 165 GLY 167
-296 ALA 166 ASP 168
-297 ALA 166 LYS 169
-298 GLY 167 LYS 169
-299 ASP 168 LEU 170
-300 LEU 170 ALA 172
-301 LEU 170 ASP 173
-302 LEU 170 ASP 174
-303 PRO 171 ASP 173
-304 PRO 171 ASP 174
-305 PRO 171 LYS 175
-306 ALA 172 ASP 174
-307 ALA 172 LYS 175
-308 ASP 173 LYS 175
-309 ASP 173 THR 176
-310 ASP 174 THR 176
-311 ASP 174 ALA 177
-312 LYS 175 ALA 177
-313 LYS 175 ILE 178
-314 THR 176 ILE 178
-315 THR 176 GLU 179
-316 ALA 177 GLU 179
-317 ALA 177 SER 180
-318 ALA 177 ALA 181
-319 ILE 178 SER 180
-320 ILE 178 ALA 181
-321 ILE 178 LEU 182
-322 GLU 179 ALA 181
-323 GLU 179 LEU 182
-324 SER 180 LEU 182
-325 SER 180 THR 183
-326 ALA 181 THR 183
-327 ALA 181 ALA 184
-328 LEU 182 ALA 184
-329 LEU 182 LEU 185
-330 THR 183 LEU 185
-331 THR 183 GLU 186
-332 ALA 184 GLU 186
-333 ALA 184 THR 187
-334 ALA 184 ALA 188
-335 LEU 185 THR 187
-336 LEU 185 ALA 188
-337 GLU 186 ALA 188
-338 GLU 186 LEU 189
-339 THR 187 LEU 189
-340 THR 187 LYS 190
-341 ALA 188 LYS 190
-342 LEU 189 GLY 191
-343 GLY 191 ASP 193
-344 GLU 192 LYS 194
-345 ASP 193 ALA 195
-346 ASP 193 ALA 196
-347 ASP 193 ILE 197
-348 LYS 194 ALA 196
-349 LYS 194 ILE 197
-350 LYS 194 GLU 198
-351 ALA 195 ILE 197
-352 ALA 195 GLU 198
-353 ALA 195 ALA 199
-354 ALA 196 GLU 198
-355 ALA 196 ALA 199
-356 ILE 197 ALA 199
-357 ILE 197 LYS 200
-358 GLU 198 LYS 200
-359 GLU 198 MET 201
-360 ALA 199 MET 201
-361 ALA 199 GLN 202
-362 LYS 200 GLN 202
-363 LYS 200 GLU 203
-364 LYS 200 LEU 204
-365 MET 201 GLU 203
-366 MET 201 LEU 204
-367 MET 201 ALA 205
-368 GLN 202 LEU 204
-369 GLN 202 ALA 205
-370 GLU 203 ALA 205
-371 GLU 203 GLN 206
-372 LEU 204 GLN 206
-373 LEU 204 VAL 207
-374 ALA 205 VAL 207
-375 ALA 205 SER 208
-376 GLN 206 SER 208
-377 VAL 207 GLN 209
-378 SER 208 LYS 210
-379 SER 208 LEU 211
-380 GLN 209 LEU 211
-381 GLN 209 MET 212
-382 LYS 210 MET 212
-383 LYS 210 GLU 213
-384 LYS 210 ILE 214
-385 LEU 211 GLU 213
-386 LEU 211 ILE 214
-387 LEU 211 ALA 215
-388 MET 212 ILE 214
-389 MET 212 ALA 215
-390 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -215.621598773488
- VDW energy between peptide-group centers: -345.217909996687
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.58591
- 2 VAL 7 ASN 28 -0.62725
- 3 VAL 7 THR 29 -0.67426
- 4 PRO 9 LYS 27 -0.40182
- 5 LEU 10 ALA 26 -0.48744
- 6 LEU 10 GLN 55 -0.50054
- 7 LEU 10 GLY 56 -0.30255
- 8 SER 11 ILE 25 -0.73778
- 9 SER 11 GLN 55 -0.96969
- 10 LEU 12 THR 23 -0.44107
- 11 LEU 12 LEU 24 -0.37586
- 12 LEU 12 LEU 54 -0.57720
- 13 GLY 13 THR 22 -0.32644
- 14 GLY 13 VAL 53 -0.51137
- 15 ILE 14 MET 21 -0.37844
- 16 GLU 15 GLY 19 -0.54816
- 17 GLU 15 VAL 20 -0.83293
- 18 THR 16 GLY 18 -1.69986
- 19 GLY 19 ARG 60 -0.63761
- 20 VAL 20 LYS 59 -0.48941
- 21 VAL 20 ARG 60 -0.66695
- 22 ALA 26 ASN 28 -0.55464
- 23 PRO 32 ILE 91 -0.37895
- 24 THR 33 ASP 90 -0.48708
- 25 LYS 34 THR 88 -0.31290
- 26 LYS 34 PHE 89 -0.41583
- 27 HIS 35 THR 88 -0.44197
- 28 SER 36 VAL 87 -0.49090
- 29 PHE 39 ARG 219 -0.86911
- 30 THR 41 ARG 80 -0.31112
- 31 ALA 42 ARG 80 -0.39596
- 32 GLU 43 ASN 45 -0.55938
- 33 GLU 43 PRO 79 -1.07990
- 34 ASP 44 ALA 78 -0.31116
- 35 SER 47 ASP 73 -0.32820
- 36 SER 47 GLY 74 -0.40990
- 37 ALA 48 LEU 72 -0.43913
- 38 VAL 49 THR 223 -0.83945
- 39 SER 50 PHE 70 -0.63661
- 40 ILE 51 GLN 69 -0.75583
- 41 HIS 52 GLY 68 -0.63149
- 42 VAL 53 SER 66 -0.99570
- 43 LEU 54 ASN 64 -0.35803
- 44 LEU 54 LYS 65 -0.59738
- 45 GLN 55 ASN 64 -0.30097
- 46 ARG 60 ALA 62 -1.05140
- 47 ALA 61 ASP 63 -0.85371
- 48 ILE 85 ALA 101 -0.62893
- 49 ILE 85 LYS 102 -0.34213
- 50 PHE 89 HIS 98 -0.43086
- 51 ASP 90 LEU 97 -0.67518
- 52 ILE 91 GLY 95 -0.45762
- 53 ILE 91 ILE 96 -0.43883
- 54 ASP 92 ASP 94 -1.00818
- 55 ILE 96 ILE 114 -0.32340
- 56 LEU 97 THR 113 -0.49960
- 57 HIS 98 ILE 112 -0.55159
- 58 VAL 99 LYS 111 -0.47739
- 59 SER 100 GLU 109 -0.46365
- 60 SER 100 GLN 110 -0.47459
- 61 ALA 101 LYS 108 -0.35903
- 62 LYS 102 GLY 107 -0.61719
- 63 LYS 102 LYS 108 -0.31630
- 64 ASP 103 ASN 105 -0.76065
- 65 LYS 115 SER 117 -0.99381
- 66 LEU 120 GLU 124 -0.48817
- 67 ASN 121 ASP 123 -1.27025
- 68 ASN 121 GLU 124 -0.92910
- 69 GLU 122 GLU 124 -2.39407
- 70 GLU 122 ILE 125 -0.49929
- 71 ASP 123 ILE 125 -0.70261
- 72 ASP 123 GLN 126 -0.30124
- 73 GLU 124 GLN 126 -1.00980
- 74 GLU 124 LYS 127 -0.57806
- 75 ILE 125 LYS 127 -1.91239
- 76 ILE 125 MET 128 -0.43982
- 77 GLN 126 MET 128 -1.64547
- 78 GLN 126 VAL 129 -0.86151
- 79 LYS 127 VAL 129 -1.25183
- 80 LYS 127 ARG 130 -0.51674
- 81 MET 128 ARG 130 -0.81329
- 82 MET 128 ASP 131 -0.45202
- 83 VAL 129 ASP 131 -1.02532
- 84 ASP 131 GLU 133 -1.05376
- 85 ASP 131 ALA 134 -0.38686
- 86 ALA 132 ALA 134 -0.84665
- 87 ALA 132 ASN 135 -0.85870
- 88 GLU 133 ASN 135 -2.69883
- 89 ASN 135 GLU 137 -0.94200
- 90 ASN 135 ALA 138 -0.40522
- 91 ALA 136 ALA 138 -1.09440
- 92 ALA 136 ASP 139 -0.60971
- 93 GLU 137 ASP 139 -2.90938
- 94 GLU 137 ARG 140 -0.84027
- 95 ALA 138 ARG 140 -1.23913
- 96 ALA 138 LYS 141 -0.64129
- 97 ASP 139 LYS 141 -1.20108
- 98 ARG 140 PHE 142 -0.50163
- 99 ARG 140 GLU 143 -0.35060
-100 LYS 141 GLU 143 -1.29280
-101 LYS 141 GLU 144 -0.43407
-102 PHE 142 GLU 144 -0.92504
-103 PHE 142 LEU 145 -0.44446
-104 GLU 143 LEU 145 -2.25327
-105 GLU 143 VAL 146 -0.48912
-106 GLU 144 VAL 146 -0.63999
-107 GLU 144 GLN 147 -0.34803
-108 LEU 145 GLN 147 -1.12863
-109 VAL 146 THR 148 -0.55161
-110 VAL 146 ARG 149 -0.34618
-111 GLN 147 ARG 149 -0.97716
-112 GLN 147 ASN 150 -0.45028
-113 THR 148 ASN 150 -0.97107
-114 THR 148 GLN 151 -0.32342
-115 ARG 149 GLN 151 -2.15565
-116 ARG 149 GLY 152 -0.64161
-117 ASN 150 GLY 152 -1.05777
-118 ASN 150 ASP 153 -0.32642
-119 GLN 151 ASP 153 -1.10312
-120 GLN 151 HIS 154 -0.53144
-121 GLY 152 HIS 154 -2.17565
-122 GLY 152 LEU 155 -0.77639
-123 ASP 153 LEU 155 -1.23496
-124 ASP 153 LEU 156 -0.53797
-125 HIS 154 LEU 156 -1.01452
-126 HIS 154 HIS 157 -0.48339
-127 LEU 155 HIS 157 -0.90319
-128 LEU 155 SER 158 -0.52175
-129 LEU 156 SER 158 -1.07988
-130 LEU 156 THR 159 -0.60610
-131 HIS 157 THR 159 -0.96869
-132 SER 158 LYS 161 -0.30425
-133 THR 159 LYS 161 -1.04451
-134 THR 159 GLN 162 -0.31047
-135 ARG 160 GLN 162 -0.54128
-136 LYS 161 VAL 163 -1.65439
-137 LYS 161 GLU 164 -0.30643
-138 VAL 163 GLU 165 -0.85197
-139 VAL 163 ALA 166 -0.44027
-140 GLU 164 ALA 166 -1.93203
-141 ALA 166 ASP 168 -1.10442
-142 ALA 166 LYS 169 -0.50566
-143 GLY 167 LYS 169 -0.75413
-144 PRO 171 ASP 173 -1.27828
-145 PRO 171 ASP 174 -0.63328
-146 ALA 172 ASP 174 -1.33177
-147 ALA 172 LYS 175 -0.44755
-148 ASP 173 LYS 175 -0.84589
-149 ASP 174 THR 176 -0.79524
-150 LYS 175 ALA 177 -0.77758
-151 LYS 175 ILE 178 -0.36435
-152 THR 176 ILE 178 -0.94508
-153 THR 176 GLU 179 -0.38102
-154 ALA 177 GLU 179 -0.97498
-155 ALA 177 SER 180 -0.59856
-156 ILE 178 SER 180 -1.61753
-157 ILE 178 ALA 181 -0.64810
-158 GLU 179 ALA 181 -0.98057
-159 GLU 179 LEU 182 -0.39759
-160 SER 180 LEU 182 -0.98233
-161 SER 180 THR 183 -0.38653
-162 ALA 181 THR 183 -1.08502
-163 ALA 181 ALA 184 -0.46669
-164 LEU 182 ALA 184 -1.15264
-165 LEU 182 LEU 185 -0.50533
-166 THR 183 LEU 185 -1.17496
-167 THR 183 GLU 186 -0.44810
-168 ALA 184 GLU 186 -1.19412
-169 ALA 184 THR 187 -0.52887
-170 LEU 185 THR 187 -1.21989
-171 LEU 185 ALA 188 -0.49750
-172 GLU 186 ALA 188 -1.02380
-173 GLU 186 LEU 189 -0.36256
-174 THR 187 LEU 189 -1.15391
-175 ALA 188 LYS 190 -0.81853
-176 ASP 193 ALA 195 -1.05915
-177 ASP 193 ALA 196 -0.40153
-178 LYS 194 ALA 196 -1.03995
-179 LYS 194 ILE 197 -0.58780
-180 ALA 195 ILE 197 -1.49319
-181 ALA 195 GLU 198 -0.83722
-182 ALA 196 GLU 198 -1.37279
-183 ALA 196 ALA 199 -0.34668
-184 ILE 197 ALA 199 -0.67566
-185 ILE 197 LYS 200 -0.30625
-186 GLU 198 LYS 200 -0.83547
-187 GLU 198 MET 201 -0.36475
-188 ALA 199 MET 201 -1.08703
-189 ALA 199 GLN 202 -0.57318
-190 LYS 200 GLN 202 -2.57187
-191 LYS 200 GLU 203 -0.71216
-192 MET 201 GLU 203 -1.15201
-193 MET 201 LEU 204 -0.47417
-194 GLN 202 LEU 204 -1.25269
-195 GLN 202 ALA 205 -0.57836
-196 GLU 203 ALA 205 -1.15094
-197 GLU 203 GLN 206 -0.37756
-198 LEU 204 GLN 206 -1.01919
-199 LEU 204 VAL 207 -0.43288
-200 ALA 205 VAL 207 -0.74770
-201 SER 208 LYS 210 -0.88556
-202 SER 208 LEU 211 -0.32335
-203 GLN 209 LEU 211 -0.73613
-204 GLN 209 MET 212 -0.33671
-205 LYS 210 MET 212 -1.28887
-206 LYS 210 GLU 213 -0.49348
-207 LEU 211 GLU 213 -1.23236
-208 LEU 211 ILE 214 -0.66632
-209 MET 212 ILE 214 -1.27333
-210 MET 212 ALA 215 -0.54008
-211 GLU 213 ALA 215 -0.86608
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.58591
- 2 VAL 7 THR 29 -0.67426
- 3 PRO 9 LYS 27 -0.40182
- 4 LEU 10 ALA 26 -0.48744
- 5 LEU 10 GLY 56 -0.30255
- 6 SER 11 ILE 25 -0.73778
- 7 SER 11 GLN 55 -0.96969
- 8 LEU 12 THR 23 -0.44107
- 9 LEU 12 LEU 54 -0.57720
- 10 GLY 13 THR 22 -0.32644
- 11 GLY 13 VAL 53 -0.51137
- 12 ILE 14 MET 21 -0.37844
- 13 GLU 15 VAL 20 -0.83293
- 14 THR 16 GLY 18 -1.69986
- 15 VAL 20 ARG 60 -0.66695
- 16 ALA 26 ASN 28 -0.55464
- 17 PRO 32 ILE 91 -0.37895
- 18 THR 33 ASP 90 -0.48708
- 19 LYS 34 PHE 89 -0.41583
- 20 HIS 35 THR 88 -0.44197
- 21 SER 36 VAL 87 -0.49090
- 22 PHE 39 ARG 219 -0.86911
- 23 ALA 42 ARG 80 -0.39596
- 24 GLU 43 ASN 45 -0.55938
- 25 GLU 43 PRO 79 -1.07990
- 26 ASP 44 ALA 78 -0.31116
- 27 SER 47 GLY 74 -0.40990
- 28 ALA 48 LEU 72 -0.43913
- 29 VAL 49 THR 223 -0.83945
- 30 SER 50 PHE 70 -0.63661
- 31 ILE 51 GLN 69 -0.75583
- 32 HIS 52 GLY 68 -0.63149
- 33 VAL 53 SER 66 -0.99570
- 34 LEU 54 LYS 65 -0.59738
- 35 GLN 55 ASN 64 -0.30097
- 36 ARG 60 ALA 62 -1.05140
- 37 ALA 61 ASP 63 -0.85371
- 38 ILE 85 ALA 101 -0.62893
- 39 PHE 89 HIS 98 -0.43086
- 40 ASP 90 LEU 97 -0.67518
- 41 ILE 91 GLY 95 -0.45762
- 42 ASP 92 ASP 94 -1.00818
- 43 ILE 96 ILE 114 -0.32340
- 44 LEU 97 THR 113 -0.49960
- 45 HIS 98 ILE 112 -0.55159
- 46 VAL 99 LYS 111 -0.47739
- 47 SER 100 GLN 110 -0.47459
- 48 ALA 101 LYS 108 -0.35903
- 49 LYS 102 GLY 107 -0.61719
- 50 ASP 103 ASN 105 -0.76065
- 51 LYS 115 SER 117 -0.99381
- 52 LEU 120 GLU 124 -0.48817
- 53 ASN 121 ASP 123 -1.27025
- 54 ASN 121 GLU 124 -0.92910
- 55 GLU 122 GLU 124 -2.39407
- 56 GLU 122 ILE 125 -0.49929
- 57 ASP 123 ILE 125 -0.70261
- 58 ASP 123 GLN 126 -0.30124
- 59 GLU 124 GLN 126 -1.00980
- 60 GLU 124 LYS 127 -0.57806
- 61 ILE 125 LYS 127 -1.91239
- 62 ILE 125 MET 128 -0.43982
- 63 GLN 126 MET 128 -1.64547
- 64 GLN 126 VAL 129 -0.86151
- 65 LYS 127 VAL 129 -1.25183
- 66 LYS 127 ARG 130 -0.51674
- 67 MET 128 ARG 130 -0.81329
- 68 MET 128 ASP 131 -0.45202
- 69 VAL 129 ASP 131 -1.02532
- 70 ASP 131 GLU 133 -1.05376
- 71 ASP 131 ALA 134 -0.38686
- 72 ALA 132 ALA 134 -0.84665
- 73 ALA 132 ASN 135 -0.85870
- 74 GLU 133 ASN 135 -2.69883
- 75 ASN 135 GLU 137 -0.94200
- 76 ASN 135 ALA 138 -0.40522
- 77 ALA 136 ALA 138 -1.09440
- 78 ALA 136 ASP 139 -0.60971
- 79 GLU 137 ASP 139 -2.90938
- 80 GLU 137 ARG 140 -0.84027
- 81 ALA 138 ARG 140 -1.23913
- 82 ALA 138 LYS 141 -0.64129
- 83 ASP 139 LYS 141 -1.20108
- 84 ARG 140 PHE 142 -0.50163
- 85 ARG 140 GLU 143 -0.35060
- 86 LYS 141 GLU 143 -1.29280
- 87 LYS 141 GLU 144 -0.43407
- 88 PHE 142 GLU 144 -0.92504
- 89 PHE 142 LEU 145 -0.44446
- 90 GLU 143 LEU 145 -2.25327
- 91 GLU 143 VAL 146 -0.48912
- 92 GLU 144 VAL 146 -0.63999
- 93 GLU 144 GLN 147 -0.34803
- 94 LEU 145 GLN 147 -1.12863
- 95 VAL 146 THR 148 -0.55161
- 96 VAL 146 ARG 149 -0.34618
- 97 GLN 147 ARG 149 -0.97716
- 98 GLN 147 ASN 150 -0.45028
- 99 THR 148 ASN 150 -0.97107
-100 THR 148 GLN 151 -0.32342
-101 ARG 149 GLN 151 -2.15565
-102 ARG 149 GLY 152 -0.64161
-103 ASN 150 GLY 152 -1.05777
-104 ASN 150 ASP 153 -0.32642
-105 GLN 151 ASP 153 -1.10312
-106 GLN 151 HIS 154 -0.53144
-107 GLY 152 HIS 154 -2.17565
-108 GLY 152 LEU 155 -0.77639
-109 ASP 153 LEU 155 -1.23496
-110 ASP 153 LEU 156 -0.53797
-111 HIS 154 LEU 156 -1.01452
-112 HIS 154 HIS 157 -0.48339
-113 LEU 155 HIS 157 -0.90319
-114 LEU 155 SER 158 -0.52175
-115 LEU 156 SER 158 -1.07988
-116 LEU 156 THR 159 -0.60610
-117 HIS 157 THR 159 -0.96869
-118 SER 158 LYS 161 -0.30425
-119 THR 159 LYS 161 -1.04451
-120 THR 159 GLN 162 -0.31047
-121 ARG 160 GLN 162 -0.54128
-122 LYS 161 VAL 163 -1.65439
-123 LYS 161 GLU 164 -0.30643
-124 VAL 163 GLU 165 -0.85197
-125 VAL 163 ALA 166 -0.44027
-126 GLU 164 ALA 166 -1.93203
-127 ALA 166 ASP 168 -1.10442
-128 ALA 166 LYS 169 -0.50566
-129 GLY 167 LYS 169 -0.75413
-130 PRO 171 ASP 173 -1.27828
-131 PRO 171 ASP 174 -0.63328
-132 ALA 172 ASP 174 -1.33177
-133 ALA 172 LYS 175 -0.44755
-134 ASP 173 LYS 175 -0.84589
-135 ASP 174 THR 176 -0.79524
-136 LYS 175 ALA 177 -0.77758
-137 LYS 175 ILE 178 -0.36435
-138 THR 176 ILE 178 -0.94508
-139 THR 176 GLU 179 -0.38102
-140 ALA 177 GLU 179 -0.97498
-141 ALA 177 SER 180 -0.59856
-142 ILE 178 SER 180 -1.61753
-143 ILE 178 ALA 181 -0.64810
-144 GLU 179 ALA 181 -0.98057
-145 GLU 179 LEU 182 -0.39759
-146 SER 180 LEU 182 -0.98233
-147 SER 180 THR 183 -0.38653
-148 ALA 181 THR 183 -1.08502
-149 ALA 181 ALA 184 -0.46669
-150 LEU 182 ALA 184 -1.15264
-151 LEU 182 LEU 185 -0.50533
-152 THR 183 LEU 185 -1.17496
-153 THR 183 GLU 186 -0.44810
-154 ALA 184 GLU 186 -1.19412
-155 ALA 184 THR 187 -0.52887
-156 LEU 185 THR 187 -1.21989
-157 LEU 185 ALA 188 -0.49750
-158 GLU 186 ALA 188 -1.02380
-159 GLU 186 LEU 189 -0.36256
-160 THR 187 LEU 189 -1.15391
-161 ALA 188 LYS 190 -0.81853
-162 ASP 193 ALA 195 -1.05915
-163 ASP 193 ALA 196 -0.40153
-164 LYS 194 ALA 196 -1.03995
-165 LYS 194 ILE 197 -0.58780
-166 ALA 195 ILE 197 -1.49319
-167 ALA 195 GLU 198 -0.83722
-168 ALA 196 GLU 198 -1.37279
-169 ALA 196 ALA 199 -0.34668
-170 ILE 197 ALA 199 -0.67566
-171 ILE 197 LYS 200 -0.30625
-172 GLU 198 LYS 200 -0.83547
-173 GLU 198 MET 201 -0.36475
-174 ALA 199 MET 201 -1.08703
-175 ALA 199 GLN 202 -0.57318
-176 LYS 200 GLN 202 -2.57187
-177 LYS 200 GLU 203 -0.71216
-178 MET 201 GLU 203 -1.15201
-179 MET 201 LEU 204 -0.47417
-180 GLN 202 LEU 204 -1.25269
-181 GLN 202 ALA 205 -0.57836
-182 GLU 203 ALA 205 -1.15094
-183 GLU 203 GLN 206 -0.37756
-184 LEU 204 GLN 206 -1.01919
-185 LEU 204 VAL 207 -0.43288
-186 ALA 205 VAL 207 -0.74770
-187 SER 208 LYS 210 -0.88556
-188 SER 208 LEU 211 -0.32335
-189 GLN 209 LEU 211 -0.73613
-190 GLN 209 MET 212 -0.33671
-191 LYS 210 MET 212 -1.28887
-192 LYS 210 GLU 213 -0.49348
-193 LEU 211 GLU 213 -1.23236
-194 LEU 211 ILE 214 -0.66632
-195 MET 212 ILE 214 -1.27333
-196 MET 212 ALA 215 -0.54008
-197 GLU 213 ALA 215 -0.86608
-Helix 1 121 132
-Helix 2 135 142
-Helix 3 145 160
-Helix 4 174 190
-Helix 5 193 208
-Helix 6 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 41 44 80 77
-antiparallel beta 6 49 52 70 67
-antiparallel beta 7 52 55 66 63
-antiparallel beta 8 95 100 114 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 42 45 81 78
- beta 50 53 71 68
- beta 53 56 67 64
- beta 96 101 115 110
- helix 122 133
- helix 136 143
- helix 146 161
- helix 175 191
- helix 194 209
- helix 210 216
- roznica 0.453090716674086 1
- roznica 0.452889813312338 1
- roznica 0.452602645412762 1
- roznica 0.452230289571796 1
- roznica 0.451774191792607 1
- roznica 0.451236128138099 1
- roznica 0.450618164014256 1
- roznica 0.449922617960326 1
- roznica 0.449152030373184 1
- roznica 0.448309135868231 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 ILE 51
- 40 ILE 14 HIS 52
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 GLY 19 ALA 61
- 54 VAL 20 ARG 58
- 55 VAL 20 LYS 59
- 56 VAL 20 ARG 60
- 57 THR 23 ILE 25
- 58 ALA 26 ASN 28
- 59 LYS 27 THR 29
- 60 THR 30 PRO 32
- 61 ILE 31 ILE 91
- 62 ILE 31 ASP 92
- 63 PRO 32 ASP 90
- 64 PRO 32 ILE 91
- 65 THR 33 PHE 89
- 66 THR 33 ASP 90
- 67 LYS 34 THR 88
- 68 LYS 34 PHE 89
- 69 HIS 35 VAL 87
- 70 HIS 35 THR 88
- 71 SER 36 GLU 86
- 72 SER 36 VAL 87
- 73 GLN 37 GLU 86
- 74 VAL 38 ASN 218
- 75 PHE 39 PRO 83
- 76 PHE 39 GLN 84
- 77 PHE 39 ASN 218
- 78 PHE 39 ARG 219
- 79 PHE 39 LEU 220
- 80 SER 40 ALA 42
- 81 SER 40 ARG 80
- 82 SER 40 GLY 81
- 83 SER 40 MET 82
- 84 SER 40 PRO 83
- 85 SER 40 ARG 219
- 86 SER 40 LEU 220
- 87 THR 41 GLU 43
- 88 THR 41 ARG 80
- 89 THR 41 LEU 220
- 90 THR 41 LEU 221
- 91 ALA 42 PRO 79
- 92 ALA 42 ARG 80
- 93 GLU 43 ASN 45
- 94 GLU 43 ALA 78
- 95 GLU 43 PRO 79
- 96 GLU 43 ARG 80
- 97 ASP 44 GLN 46
- 98 ASP 44 PRO 77
- 99 ASP 44 ALA 78
-100 ASP 44 PRO 79
-101 ASN 45 SER 47
-102 GLN 46 ALA 48
-103 SER 47 ASP 73
-104 SER 47 GLY 74
-105 ALA 48 ASN 71
-106 ALA 48 LEU 72
-107 ALA 48 ASP 73
-108 ALA 48 THR 223
-109 VAL 49 PHE 70
-110 VAL 49 ASN 71
-111 VAL 49 LEU 222
-112 VAL 49 THR 223
-113 SER 50 GLN 69
-114 SER 50 PHE 70
-115 ILE 51 GLY 68
-116 ILE 51 GLN 69
-117 HIS 52 SER 66
-118 HIS 52 LEU 67
-119 HIS 52 GLY 68
-120 HIS 52 GLN 69
-121 VAL 53 LYS 65
-122 VAL 53 SER 66
-123 VAL 53 LEU 67
-124 LEU 54 ASN 64
-125 LEU 54 LYS 65
-126 LEU 54 SER 66
-127 GLN 55 ASN 64
-128 GLY 56 ARG 58
-129 GLU 57 LYS 59
-130 ARG 58 ARG 60
-131 LYS 59 ALA 61
-132 ARG 60 ALA 62
-133 ARG 60 ASP 63
-134 ALA 61 ASP 63
-135 ALA 62 ASN 64
-136 LYS 65 LEU 67
-137 SER 66 GLY 68
-138 ILE 75 PRO 77
-139 PRO 79 GLY 81
-140 ARG 80 MET 82
-141 GLY 81 PRO 83
-142 ILE 85 ALA 101
-143 ILE 85 LYS 102
-144 GLU 86 SER 100
-145 GLU 86 ALA 101
-146 VAL 87 VAL 99
-147 VAL 87 SER 100
-148 THR 88 ASP 90
-149 THR 88 HIS 98
-150 THR 88 VAL 99
-151 PHE 89 LEU 97
-152 PHE 89 HIS 98
-153 ASP 90 ILE 96
-154 ASP 90 LEU 97
-155 ILE 91 ALA 93
-156 ILE 91 ASP 94
-157 ILE 91 GLY 95
-158 ILE 91 ILE 96
-159 ILE 91 LEU 97
-160 ASP 92 ASP 94
-161 ASP 92 GLY 95
-162 ALA 93 GLY 95
-163 ASP 94 ILE 96
-164 GLY 95 LYS 115
-165 ILE 96 THR 113
-166 ILE 96 ILE 114
-167 ILE 96 LYS 115
-168 LEU 97 ILE 112
-169 LEU 97 THR 113
-170 HIS 98 LYS 111
-171 HIS 98 ILE 112
-172 HIS 98 THR 113
-173 VAL 99 GLN 110
-174 VAL 99 LYS 111
-175 SER 100 GLU 109
-176 SER 100 GLN 110
-177 ALA 101 LYS 108
-178 ALA 101 GLU 109
-179 LYS 102 LYS 104
-180 LYS 102 ASN 105
-181 LYS 102 SER 106
-182 LYS 102 GLY 107
-183 LYS 102 LYS 108
-184 ASP 103 ASN 105
-185 ASP 103 SER 106
-186 LYS 104 SER 106
-187 ASN 105 GLY 107
-188 SER 106 LYS 108
-189 ILE 114 ALA 116
-190 ILE 114 SER 117
-191 LYS 115 SER 117
-192 ALA 116 SER 118
-193 LEU 120 GLU 122
-194 LEU 120 ASP 123
-195 LEU 120 GLU 124
-196 ASN 121 ASP 123
-197 ASN 121 GLU 124
-198 ASN 121 ILE 125
-199 GLU 122 GLU 124
-200 GLU 122 ILE 125
-201 ASP 123 ILE 125
-202 ASP 123 GLN 126
-203 GLU 124 GLN 126
-204 GLU 124 LYS 127
-205 ILE 125 LYS 127
-206 ILE 125 MET 128
-207 GLN 126 MET 128
-208 GLN 126 VAL 129
-209 GLN 126 ARG 130
-210 LYS 127 VAL 129
-211 LYS 127 ARG 130
-212 LYS 127 ASP 131
-213 MET 128 ARG 130
-214 MET 128 ASP 131
-215 VAL 129 ASP 131
-216 VAL 129 ALA 132
-217 ARG 130 ALA 132
-218 ARG 130 GLU 133
-219 ASP 131 GLU 133
-220 ASP 131 ALA 134
-221 ASP 131 ASN 135
-222 ALA 132 ALA 134
-223 ALA 132 ASN 135
-224 GLU 133 ASN 135
-225 GLU 133 ALA 136
-226 ALA 134 ALA 136
-227 ASN 135 GLU 137
-228 ASN 135 ALA 138
-229 ALA 136 ALA 138
-230 ALA 136 ASP 139
-231 ALA 136 ARG 140
-232 GLU 137 ASP 139
-233 GLU 137 ARG 140
-234 GLU 137 LYS 141
-235 ALA 138 ARG 140
-236 ALA 138 LYS 141
-237 ASP 139 LYS 141
-238 ASP 139 PHE 142
-239 ARG 140 PHE 142
-240 ARG 140 GLU 143
-241 LYS 141 GLU 143
-242 LYS 141 GLU 144
-243 PHE 142 GLU 144
-244 PHE 142 LEU 145
-245 GLU 143 LEU 145
-246 GLU 143 VAL 146
-247 GLU 143 GLN 147
-248 GLU 144 VAL 146
-249 GLU 144 GLN 147
-250 LEU 145 GLN 147
-251 LEU 145 THR 148
-252 VAL 146 THR 148
-253 VAL 146 ARG 149
-254 VAL 146 ASN 150
-255 GLN 147 ARG 149
-256 GLN 147 ASN 150
-257 THR 148 ASN 150
-258 THR 148 GLN 151
-259 ARG 149 GLN 151
-260 ARG 149 GLY 152
-261 ASN 150 GLY 152
-262 ASN 150 ASP 153
-263 GLN 151 ASP 153
-264 GLN 151 HIS 154
-265 GLY 152 HIS 154
-266 GLY 152 LEU 155
-267 GLY 152 LEU 156
-268 ASP 153 LEU 155
-269 ASP 153 LEU 156
-270 ASP 153 HIS 157
-271 HIS 154 LEU 156
-272 HIS 154 HIS 157
-273 HIS 154 SER 158
-274 LEU 155 HIS 157
-275 LEU 155 SER 158
-276 LEU 155 THR 159
-277 LEU 156 SER 158
-278 LEU 156 THR 159
-279 HIS 157 THR 159
-280 HIS 157 ARG 160
-281 SER 158 ARG 160
-282 SER 158 LYS 161
-283 SER 158 GLN 162
-284 THR 159 LYS 161
-285 THR 159 GLN 162
-286 ARG 160 GLN 162
-287 ARG 160 VAL 163
-288 LYS 161 VAL 163
-289 LYS 161 GLU 164
-290 GLN 162 GLU 164
-291 GLN 162 GLU 165
-292 VAL 163 GLU 165
-293 VAL 163 ALA 166
-294 GLU 164 ALA 166
-295 GLU 165 GLY 167
-296 ALA 166 ASP 168
-297 ALA 166 LYS 169
-298 GLY 167 LYS 169
-299 ASP 168 LEU 170
-300 LEU 170 ALA 172
-301 LEU 170 ASP 173
-302 LEU 170 ASP 174
-303 PRO 171 ASP 173
-304 PRO 171 ASP 174
-305 PRO 171 LYS 175
-306 ALA 172 ASP 174
-307 ALA 172 LYS 175
-308 ASP 173 LYS 175
-309 ASP 173 THR 176
-310 ASP 174 THR 176
-311 ASP 174 ALA 177
-312 LYS 175 ALA 177
-313 LYS 175 ILE 178
-314 THR 176 ILE 178
-315 THR 176 GLU 179
-316 ALA 177 GLU 179
-317 ALA 177 SER 180
-318 ALA 177 ALA 181
-319 ILE 178 SER 180
-320 ILE 178 ALA 181
-321 ILE 178 LEU 182
-322 GLU 179 ALA 181
-323 GLU 179 LEU 182
-324 SER 180 LEU 182
-325 SER 180 THR 183
-326 ALA 181 THR 183
-327 ALA 181 ALA 184
-328 LEU 182 ALA 184
-329 LEU 182 LEU 185
-330 THR 183 LEU 185
-331 THR 183 GLU 186
-332 ALA 184 GLU 186
-333 ALA 184 THR 187
-334 ALA 184 ALA 188
-335 LEU 185 THR 187
-336 LEU 185 ALA 188
-337 GLU 186 ALA 188
-338 GLU 186 LEU 189
-339 THR 187 LEU 189
-340 THR 187 LYS 190
-341 ALA 188 LYS 190
-342 LEU 189 GLY 191
-343 GLY 191 ASP 193
-344 GLU 192 LYS 194
-345 ASP 193 ALA 195
-346 ASP 193 ALA 196
-347 ASP 193 ILE 197
-348 LYS 194 ALA 196
-349 LYS 194 ILE 197
-350 LYS 194 GLU 198
-351 ALA 195 ILE 197
-352 ALA 195 GLU 198
-353 ALA 195 ALA 199
-354 ALA 196 GLU 198
-355 ALA 196 ALA 199
-356 ILE 197 ALA 199
-357 ILE 197 LYS 200
-358 GLU 198 LYS 200
-359 GLU 198 MET 201
-360 ALA 199 MET 201
-361 ALA 199 GLN 202
-362 LYS 200 GLN 202
-363 LYS 200 GLU 203
-364 LYS 200 LEU 204
-365 MET 201 GLU 203
-366 MET 201 LEU 204
-367 MET 201 ALA 205
-368 GLN 202 LEU 204
-369 GLN 202 ALA 205
-370 GLU 203 ALA 205
-371 GLU 203 GLN 206
-372 LEU 204 GLN 206
-373 LEU 204 VAL 207
-374 ALA 205 VAL 207
-375 ALA 205 SER 208
-376 GLN 206 SER 208
-377 VAL 207 GLN 209
-378 SER 208 LYS 210
-379 SER 208 LEU 211
-380 GLN 209 LEU 211
-381 GLN 209 MET 212
-382 LYS 210 MET 212
-383 LYS 210 GLU 213
-384 LYS 210 ILE 214
-385 LEU 211 GLU 213
-386 LEU 211 ILE 214
-387 LEU 211 ALA 215
-388 MET 212 ILE 214
-389 MET 212 ALA 215
-390 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -215.364835520177
- VDW energy between peptide-group centers: -348.806487983366
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.59299
- 2 VAL 7 ASN 28 -0.63244
- 3 VAL 7 THR 29 -0.67426
- 4 PRO 9 LYS 27 -0.40189
- 5 LEU 10 ALA 26 -0.48483
- 6 LEU 10 GLN 55 -0.50377
- 7 LEU 10 GLY 56 -0.30292
- 8 SER 11 ILE 25 -0.73017
- 9 SER 11 GLN 55 -0.97131
- 10 LEU 12 THR 23 -0.44193
- 11 LEU 12 LEU 24 -0.37804
- 12 LEU 12 LEU 54 -0.58116
- 13 GLY 13 THR 22 -0.33002
- 14 GLY 13 VAL 53 -0.51023
- 15 ILE 14 MET 21 -0.37805
- 16 GLU 15 GLY 19 -0.54899
- 17 GLU 15 VAL 20 -0.83943
- 18 THR 16 GLY 18 -1.70213
- 19 GLY 19 ARG 60 -0.64117
- 20 VAL 20 LYS 59 -0.48834
- 21 VAL 20 ARG 60 -0.66903
- 22 ALA 26 ASN 28 -0.55910
- 23 PRO 32 ILE 91 -0.37506
- 24 THR 33 ASP 90 -0.48836
- 25 LYS 34 THR 88 -0.31500
- 26 LYS 34 PHE 89 -0.41848
- 27 HIS 35 THR 88 -0.44093
- 28 SER 36 VAL 87 -0.48966
- 29 PHE 39 ARG 219 -0.87956
- 30 THR 41 ARG 80 -0.31140
- 31 ALA 42 ARG 80 -0.38963
- 32 GLU 43 ASN 45 -0.56342
- 33 GLU 43 PRO 79 -1.06065
- 34 ASP 44 ALA 78 -0.31178
- 35 SER 47 ASP 73 -0.32658
- 36 SER 47 GLY 74 -0.40852
- 37 ALA 48 LEU 72 -0.43811
- 38 VAL 49 THR 223 -0.83563
- 39 SER 50 PHE 70 -0.63659
- 40 ILE 51 GLN 69 -0.75541
- 41 HIS 52 GLY 68 -0.63212
- 42 VAL 53 SER 66 -0.99852
- 43 LEU 54 ASN 64 -0.35857
- 44 LEU 54 LYS 65 -0.60138
- 45 GLN 55 ASN 64 -0.30101
- 46 ARG 60 ALA 62 -1.05238
- 47 ALA 61 ASP 63 -0.85862
- 48 ILE 85 ALA 101 -0.62298
- 49 ILE 85 LYS 102 -0.34200
- 50 PHE 89 HIS 98 -0.43173
- 51 ASP 90 LEU 97 -0.67450
- 52 ILE 91 GLY 95 -0.46150
- 53 ILE 91 ILE 96 -0.43888
- 54 ASP 92 ASP 94 -1.01085
- 55 ILE 96 ILE 114 -0.32567
- 56 LEU 97 THR 113 -0.49938
- 57 HIS 98 ILE 112 -0.55434
- 58 VAL 99 LYS 111 -0.47900
- 59 SER 100 GLU 109 -0.46042
- 60 SER 100 GLN 110 -0.47942
- 61 ALA 101 LYS 108 -0.35643
- 62 LYS 102 GLY 107 -0.61783
- 63 LYS 102 LYS 108 -0.31739
- 64 ASP 103 ASN 105 -0.74673
- 65 LYS 115 SER 117 -0.98551
- 66 LEU 120 GLU 124 -0.48274
- 67 ASN 121 ASP 123 -1.24079
- 68 ASN 121 GLU 124 -0.90167
- 69 GLU 122 GLU 124 -2.32048
- 70 GLU 122 ILE 125 -0.49747
- 71 ASP 123 ILE 125 -0.71162
- 72 ASP 123 GLN 126 -0.30669
- 73 GLU 124 GLN 126 -1.03396
- 74 GLU 124 LYS 127 -0.58103
- 75 ILE 125 LYS 127 -1.89122
- 76 ILE 125 MET 128 -0.44168
- 77 GLN 126 MET 128 -1.63884
- 78 GLN 126 VAL 129 -0.85222
- 79 LYS 127 VAL 129 -1.26636
- 80 LYS 127 ARG 130 -0.51999
- 81 MET 128 ARG 130 -0.82116
- 82 MET 128 ASP 131 -0.45183
- 83 VAL 129 ASP 131 -1.02736
- 84 ASP 131 GLU 133 -1.07881
- 85 ASP 131 ALA 134 -0.39293
- 86 ALA 132 ALA 134 -0.86357
- 87 ALA 132 ASN 135 -0.85303
- 88 GLU 133 ASN 135 -2.63062
- 89 ASN 135 GLU 137 -0.94271
- 90 ASN 135 ALA 138 -0.40724
- 91 ALA 136 ALA 138 -1.10268
- 92 ALA 136 ASP 139 -0.61463
- 93 GLU 137 ASP 139 -2.84787
- 94 GLU 137 ARG 140 -0.83886
- 95 ALA 138 ARG 140 -1.25545
- 96 ALA 138 LYS 141 -0.64267
- 97 ASP 139 LYS 141 -1.19518
- 98 ARG 140 PHE 142 -0.50489
- 99 ARG 140 GLU 143 -0.35422
-100 LYS 141 GLU 143 -1.30711
-101 LYS 141 GLU 144 -0.43279
-102 PHE 142 GLU 144 -0.92063
-103 PHE 142 LEU 145 -0.44431
-104 GLU 143 LEU 145 -2.19782
-105 GLU 143 VAL 146 -0.48553
-106 GLU 144 VAL 146 -0.64668
-107 GLU 144 GLN 147 -0.34916
-108 LEU 145 GLN 147 -1.12608
-109 VAL 146 THR 148 -0.55917
-110 VAL 146 ARG 149 -0.35037
-111 GLN 147 ARG 149 -0.98843
-112 GLN 147 ASN 150 -0.45138
-113 THR 148 ASN 150 -0.97445
-114 THR 148 GLN 151 -0.32495
-115 ARG 149 GLN 151 -2.13206
-116 ARG 149 GLY 152 -0.64177
-117 ASN 150 GLY 152 -1.06884
-118 ASN 150 ASP 153 -0.32908
-119 GLN 151 ASP 153 -1.10470
-120 GLN 151 HIS 154 -0.53350
-121 GLY 152 HIS 154 -2.14216
-122 GLY 152 LEU 155 -0.77250
-123 ASP 153 LEU 155 -1.22940
-124 ASP 153 LEU 156 -0.53335
-125 HIS 154 LEU 156 -1.00854
-126 HIS 154 HIS 157 -0.48600
-127 LEU 155 HIS 157 -0.90936
-128 LEU 155 SER 158 -0.52369
-129 LEU 156 SER 158 -1.07660
-130 LEU 156 THR 159 -0.60397
-131 HIS 157 THR 159 -0.97475
-132 SER 158 LYS 161 -0.30629
-133 THR 159 LYS 161 -1.05531
-134 THR 159 GLN 162 -0.31054
-135 ARG 160 GLN 162 -0.54299
-136 LYS 161 VAL 163 -1.61140
-137 LYS 161 GLU 164 -0.30810
-138 VAL 163 GLU 165 -0.86701
-139 VAL 163 ALA 166 -0.44406
-140 GLU 164 ALA 166 -1.93455
-141 ALA 166 ASP 168 -1.08500
-142 ALA 166 LYS 169 -0.49922
-143 GLY 167 LYS 169 -0.74902
-144 PRO 171 ASP 173 -1.27621
-145 PRO 171 ASP 174 -0.63079
-146 ALA 172 ASP 174 -1.32552
-147 ALA 172 LYS 175 -0.44893
-148 ASP 173 LYS 175 -0.85167
-149 ASP 174 THR 176 -0.79721
-150 LYS 175 ALA 177 -0.77139
-151 LYS 175 ILE 178 -0.36436
-152 THR 176 ILE 178 -0.94874
-153 THR 176 GLU 179 -0.38340
-154 ALA 177 GLU 179 -0.98048
-155 ALA 177 SER 180 -0.59908
-156 ILE 178 SER 180 -1.60719
-157 ILE 178 ALA 181 -0.64901
-158 GLU 179 ALA 181 -0.98156
-159 GLU 179 LEU 182 -0.39741
-160 SER 180 LEU 182 -0.98545
-161 SER 180 THR 183 -0.38613
-162 ALA 181 THR 183 -1.07849
-163 ALA 181 ALA 184 -0.46464
-164 LEU 182 ALA 184 -1.15193
-165 LEU 182 LEU 185 -0.50447
-166 THR 183 LEU 185 -1.17570
-167 THR 183 GLU 186 -0.44649
-168 ALA 184 GLU 186 -1.18326
-169 ALA 184 THR 187 -0.53145
-170 LEU 185 THR 187 -1.22793
-171 LEU 185 ALA 188 -0.49841
-172 GLU 186 ALA 188 -1.02341
-173 GLU 186 LEU 189 -0.36107
-174 THR 187 LEU 189 -1.15003
-175 ALA 188 LYS 190 -0.81034
-176 ASP 193 ALA 195 -1.06407
-177 ASP 193 ALA 196 -0.40243
-178 LYS 194 ALA 196 -1.03779
-179 LYS 194 ILE 197 -0.58881
-180 ALA 195 ILE 197 -1.49747
-181 ALA 195 GLU 198 -0.83906
-182 ALA 196 GLU 198 -1.37427
-183 ALA 196 ALA 199 -0.34668
-184 ILE 197 ALA 199 -0.67404
-185 ILE 197 LYS 200 -0.30790
-186 GLU 198 LYS 200 -0.84543
-187 GLU 198 MET 201 -0.36407
-188 ALA 199 MET 201 -1.07100
-189 ALA 199 GLN 202 -0.56809
-190 LYS 200 GLN 202 -2.52593
-191 LYS 200 GLU 203 -0.70693
-192 MET 201 GLU 203 -1.15033
-193 MET 201 LEU 204 -0.47477
-194 GLN 202 LEU 204 -1.24836
-195 GLN 202 ALA 205 -0.58371
-196 GLU 203 ALA 205 -1.16062
-197 GLU 203 GLN 206 -0.38105
-198 LEU 204 GLN 206 -1.01711
-199 LEU 204 VAL 207 -0.43247
-200 ALA 205 VAL 207 -0.74366
-201 SER 208 LYS 210 -0.88939
-202 SER 208 LEU 211 -0.32577
-203 GLN 209 LEU 211 -0.74329
-204 GLN 209 MET 212 -0.33678
-205 LYS 210 MET 212 -1.29207
-206 LYS 210 GLU 213 -0.49287
-207 LEU 211 GLU 213 -1.22880
-208 LEU 211 ILE 214 -0.66232
-209 MET 212 ILE 214 -1.27792
-210 MET 212 ALA 215 -0.54053
-211 GLU 213 ALA 215 -0.86811
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.59299
- 2 VAL 7 THR 29 -0.67426
- 3 PRO 9 LYS 27 -0.40189
- 4 LEU 10 ALA 26 -0.48483
- 5 LEU 10 GLY 56 -0.30292
- 6 SER 11 ILE 25 -0.73017
- 7 SER 11 GLN 55 -0.97131
- 8 LEU 12 THR 23 -0.44193
- 9 LEU 12 LEU 54 -0.58116
- 10 GLY 13 THR 22 -0.33002
- 11 GLY 13 VAL 53 -0.51023
- 12 ILE 14 MET 21 -0.37805
- 13 GLU 15 VAL 20 -0.83943
- 14 THR 16 GLY 18 -1.70213
- 15 VAL 20 ARG 60 -0.66903
- 16 ALA 26 ASN 28 -0.55910
- 17 PRO 32 ILE 91 -0.37506
- 18 THR 33 ASP 90 -0.48836
- 19 LYS 34 PHE 89 -0.41848
- 20 HIS 35 THR 88 -0.44093
- 21 SER 36 VAL 87 -0.48966
- 22 PHE 39 ARG 219 -0.87956
- 23 ALA 42 ARG 80 -0.38963
- 24 GLU 43 ASN 45 -0.56342
- 25 GLU 43 PRO 79 -1.06065
- 26 ASP 44 ALA 78 -0.31178
- 27 SER 47 GLY 74 -0.40852
- 28 ALA 48 LEU 72 -0.43811
- 29 VAL 49 THR 223 -0.83563
- 30 SER 50 PHE 70 -0.63659
- 31 ILE 51 GLN 69 -0.75541
- 32 HIS 52 GLY 68 -0.63212
- 33 VAL 53 SER 66 -0.99852
- 34 LEU 54 LYS 65 -0.60138
- 35 GLN 55 ASN 64 -0.30101
- 36 ARG 60 ALA 62 -1.05238
- 37 ALA 61 ASP 63 -0.85862
- 38 ILE 85 ALA 101 -0.62298
- 39 PHE 89 HIS 98 -0.43173
- 40 ASP 90 LEU 97 -0.67450
- 41 ILE 91 GLY 95 -0.46150
- 42 ASP 92 ASP 94 -1.01085
- 43 ILE 96 ILE 114 -0.32567
- 44 LEU 97 THR 113 -0.49938
- 45 HIS 98 ILE 112 -0.55434
- 46 VAL 99 LYS 111 -0.47900
- 47 SER 100 GLN 110 -0.47942
- 48 ALA 101 LYS 108 -0.35643
- 49 LYS 102 GLY 107 -0.61783
- 50 ASP 103 ASN 105 -0.74673
- 51 LYS 115 SER 117 -0.98551
- 52 LEU 120 GLU 124 -0.48274
- 53 ASN 121 ASP 123 -1.24079
- 54 ASN 121 GLU 124 -0.90167
- 55 GLU 122 GLU 124 -2.32048
- 56 GLU 122 ILE 125 -0.49747
- 57 ASP 123 ILE 125 -0.71162
- 58 ASP 123 GLN 126 -0.30669
- 59 GLU 124 GLN 126 -1.03396
- 60 GLU 124 LYS 127 -0.58103
- 61 ILE 125 LYS 127 -1.89122
- 62 ILE 125 MET 128 -0.44168
- 63 GLN 126 MET 128 -1.63884
- 64 GLN 126 VAL 129 -0.85222
- 65 LYS 127 VAL 129 -1.26636
- 66 LYS 127 ARG 130 -0.51999
- 67 MET 128 ARG 130 -0.82116
- 68 MET 128 ASP 131 -0.45183
- 69 VAL 129 ASP 131 -1.02736
- 70 ASP 131 GLU 133 -1.07881
- 71 ASP 131 ALA 134 -0.39293
- 72 ALA 132 ALA 134 -0.86357
- 73 ALA 132 ASN 135 -0.85303
- 74 GLU 133 ASN 135 -2.63062
- 75 ASN 135 GLU 137 -0.94271
- 76 ASN 135 ALA 138 -0.40724
- 77 ALA 136 ALA 138 -1.10268
- 78 ALA 136 ASP 139 -0.61463
- 79 GLU 137 ASP 139 -2.84787
- 80 GLU 137 ARG 140 -0.83886
- 81 ALA 138 ARG 140 -1.25545
- 82 ALA 138 LYS 141 -0.64267
- 83 ASP 139 LYS 141 -1.19518
- 84 ARG 140 PHE 142 -0.50489
- 85 ARG 140 GLU 143 -0.35422
- 86 LYS 141 GLU 143 -1.30711
- 87 LYS 141 GLU 144 -0.43279
- 88 PHE 142 GLU 144 -0.92063
- 89 PHE 142 LEU 145 -0.44431
- 90 GLU 143 LEU 145 -2.19782
- 91 GLU 143 VAL 146 -0.48553
- 92 GLU 144 VAL 146 -0.64668
- 93 GLU 144 GLN 147 -0.34916
- 94 LEU 145 GLN 147 -1.12608
- 95 VAL 146 THR 148 -0.55917
- 96 VAL 146 ARG 149 -0.35037
- 97 GLN 147 ARG 149 -0.98843
- 98 GLN 147 ASN 150 -0.45138
- 99 THR 148 ASN 150 -0.97445
-100 THR 148 GLN 151 -0.32495
-101 ARG 149 GLN 151 -2.13206
-102 ARG 149 GLY 152 -0.64177
-103 ASN 150 GLY 152 -1.06884
-104 ASN 150 ASP 153 -0.32908
-105 GLN 151 ASP 153 -1.10470
-106 GLN 151 HIS 154 -0.53350
-107 GLY 152 HIS 154 -2.14216
-108 GLY 152 LEU 155 -0.77250
-109 ASP 153 LEU 155 -1.22940
-110 ASP 153 LEU 156 -0.53335
-111 HIS 154 LEU 156 -1.00854
-112 HIS 154 HIS 157 -0.48600
-113 LEU 155 HIS 157 -0.90936
-114 LEU 155 SER 158 -0.52369
-115 LEU 156 SER 158 -1.07660
-116 LEU 156 THR 159 -0.60397
-117 HIS 157 THR 159 -0.97475
-118 SER 158 LYS 161 -0.30629
-119 THR 159 LYS 161 -1.05531
-120 THR 159 GLN 162 -0.31054
-121 ARG 160 GLN 162 -0.54299
-122 LYS 161 VAL 163 -1.61140
-123 LYS 161 GLU 164 -0.30810
-124 VAL 163 GLU 165 -0.86701
-125 VAL 163 ALA 166 -0.44406
-126 GLU 164 ALA 166 -1.93455
-127 ALA 166 ASP 168 -1.08500
-128 ALA 166 LYS 169 -0.49922
-129 GLY 167 LYS 169 -0.74902
-130 PRO 171 ASP 173 -1.27621
-131 PRO 171 ASP 174 -0.63079
-132 ALA 172 ASP 174 -1.32552
-133 ALA 172 LYS 175 -0.44893
-134 ASP 173 LYS 175 -0.85167
-135 ASP 174 THR 176 -0.79721
-136 LYS 175 ALA 177 -0.77139
-137 LYS 175 ILE 178 -0.36436
-138 THR 176 ILE 178 -0.94874
-139 THR 176 GLU 179 -0.38340
-140 ALA 177 GLU 179 -0.98048
-141 ALA 177 SER 180 -0.59908
-142 ILE 178 SER 180 -1.60719
-143 ILE 178 ALA 181 -0.64901
-144 GLU 179 ALA 181 -0.98156
-145 GLU 179 LEU 182 -0.39741
-146 SER 180 LEU 182 -0.98545
-147 SER 180 THR 183 -0.38613
-148 ALA 181 THR 183 -1.07849
-149 ALA 181 ALA 184 -0.46464
-150 LEU 182 ALA 184 -1.15193
-151 LEU 182 LEU 185 -0.50447
-152 THR 183 LEU 185 -1.17570
-153 THR 183 GLU 186 -0.44649
-154 ALA 184 GLU 186 -1.18326
-155 ALA 184 THR 187 -0.53145
-156 LEU 185 THR 187 -1.22793
-157 LEU 185 ALA 188 -0.49841
-158 GLU 186 ALA 188 -1.02341
-159 GLU 186 LEU 189 -0.36107
-160 THR 187 LEU 189 -1.15003
-161 ALA 188 LYS 190 -0.81034
-162 ASP 193 ALA 195 -1.06407
-163 ASP 193 ALA 196 -0.40243
-164 LYS 194 ALA 196 -1.03779
-165 LYS 194 ILE 197 -0.58881
-166 ALA 195 ILE 197 -1.49747
-167 ALA 195 GLU 198 -0.83906
-168 ALA 196 GLU 198 -1.37427
-169 ALA 196 ALA 199 -0.34668
-170 ILE 197 ALA 199 -0.67404
-171 ILE 197 LYS 200 -0.30790
-172 GLU 198 LYS 200 -0.84543
-173 GLU 198 MET 201 -0.36407
-174 ALA 199 MET 201 -1.07100
-175 ALA 199 GLN 202 -0.56809
-176 LYS 200 GLN 202 -2.52593
-177 LYS 200 GLU 203 -0.70693
-178 MET 201 GLU 203 -1.15033
-179 MET 201 LEU 204 -0.47477
-180 GLN 202 LEU 204 -1.24836
-181 GLN 202 ALA 205 -0.58371
-182 GLU 203 ALA 205 -1.16062
-183 GLU 203 GLN 206 -0.38105
-184 LEU 204 GLN 206 -1.01711
-185 LEU 204 VAL 207 -0.43247
-186 ALA 205 VAL 207 -0.74366
-187 SER 208 LYS 210 -0.88939
-188 SER 208 LEU 211 -0.32577
-189 GLN 209 LEU 211 -0.74329
-190 GLN 209 MET 212 -0.33678
-191 LYS 210 MET 212 -1.29207
-192 LYS 210 GLU 213 -0.49287
-193 LEU 211 GLU 213 -1.22880
-194 LEU 211 ILE 214 -0.66232
-195 MET 212 ILE 214 -1.27792
-196 MET 212 ALA 215 -0.54053
-197 GLU 213 ALA 215 -0.86811
-Helix 1 121 132
-Helix 2 135 142
-Helix 3 145 160
-Helix 4 174 190
-Helix 5 193 208
-Helix 6 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 41 44 80 77
-antiparallel beta 6 49 52 70 67
-antiparallel beta 7 52 55 66 63
-antiparallel beta 8 95 100 114 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 42 45 81 78
- beta 50 53 71 68
- beta 53 56 67 64
- beta 96 101 115 110
- helix 122 133
- helix 136 143
- helix 146 161
- helix 175 191
- helix 194 209
- helix 210 216
- roznica 0.447396815047887 1
- roznica 0.446418138645381 1
- roznica 0.445376275506519 1
- roznica 0.444274492294995 1
- roznica 0.443116130760942 1
- roznica 0.441904585488934 1
- roznica 0.440643282261234 1
- roznica 0.439335657223964 1
- roznica 0.437985137024171 1
- roznica 0.436595120114195 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 ILE 51
- 40 ILE 14 HIS 52
- 41 GLU 15 MET 17
- 42 GLU 15 GLY 18
- 43 GLU 15 GLY 19
- 44 GLU 15 VAL 20
- 45 GLU 15 MET 21
- 46 GLU 15 LEU 221
- 47 THR 16 GLY 18
- 48 THR 16 GLY 19
- 49 THR 16 LEU 220
- 50 THR 16 LEU 221
- 51 MET 17 GLY 19
- 52 GLY 19 LYS 59
- 53 GLY 19 ARG 60
- 54 GLY 19 ALA 61
- 55 VAL 20 ARG 58
- 56 VAL 20 LYS 59
- 57 VAL 20 ARG 60
- 58 THR 23 ILE 25
- 59 ALA 26 ASN 28
- 60 LYS 27 THR 29
- 61 THR 30 PRO 32
- 62 ILE 31 ILE 91
- 63 ILE 31 ASP 92
- 64 PRO 32 ASP 90
- 65 PRO 32 ILE 91
- 66 THR 33 PHE 89
- 67 THR 33 ASP 90
- 68 LYS 34 THR 88
- 69 LYS 34 PHE 89
- 70 HIS 35 VAL 87
- 71 HIS 35 THR 88
- 72 SER 36 GLU 86
- 73 SER 36 VAL 87
- 74 GLN 37 GLU 86
- 75 VAL 38 ASN 218
- 76 PHE 39 PRO 83
- 77 PHE 39 GLN 84
- 78 PHE 39 ASN 218
- 79 PHE 39 ARG 219
- 80 PHE 39 LEU 220
- 81 SER 40 ALA 42
- 82 SER 40 ARG 80
- 83 SER 40 GLY 81
- 84 SER 40 MET 82
- 85 SER 40 PRO 83
- 86 SER 40 ARG 219
- 87 SER 40 LEU 220
- 88 THR 41 GLU 43
- 89 THR 41 ARG 80
- 90 THR 41 LEU 220
- 91 THR 41 LEU 221
- 92 ALA 42 PRO 79
- 93 ALA 42 ARG 80
- 94 GLU 43 ASN 45
- 95 GLU 43 PRO 79
- 96 GLU 43 ARG 80
- 97 ASP 44 GLN 46
- 98 ASP 44 PRO 77
- 99 ASP 44 ALA 78
-100 ASP 44 PRO 79
-101 ASN 45 SER 47
-102 GLN 46 ALA 48
-103 SER 47 ASP 73
-104 SER 47 GLY 74
-105 ALA 48 ASN 71
-106 ALA 48 LEU 72
-107 ALA 48 ASP 73
-108 ALA 48 THR 223
-109 VAL 49 PHE 70
-110 VAL 49 ASN 71
-111 VAL 49 LEU 222
-112 VAL 49 THR 223
-113 SER 50 GLN 69
-114 SER 50 PHE 70
-115 ILE 51 GLY 68
-116 ILE 51 GLN 69
-117 HIS 52 SER 66
-118 HIS 52 LEU 67
-119 HIS 52 GLY 68
-120 HIS 52 GLN 69
-121 VAL 53 LYS 65
-122 VAL 53 SER 66
-123 VAL 53 LEU 67
-124 LEU 54 ASN 64
-125 LEU 54 LYS 65
-126 LEU 54 SER 66
-127 GLN 55 ASN 64
-128 GLY 56 ARG 58
-129 GLU 57 LYS 59
-130 ARG 58 ARG 60
-131 LYS 59 ALA 61
-132 ARG 60 ALA 62
-133 ARG 60 ASP 63
-134 ALA 61 ASP 63
-135 ALA 62 ASN 64
-136 LYS 65 LEU 67
-137 SER 66 GLY 68
-138 ILE 75 PRO 77
-139 ALA 78 ARG 80
-140 PRO 79 GLY 81
-141 ARG 80 MET 82
-142 GLY 81 PRO 83
-143 ILE 85 ALA 101
-144 ILE 85 LYS 102
-145 GLU 86 SER 100
-146 GLU 86 ALA 101
-147 VAL 87 VAL 99
-148 VAL 87 SER 100
-149 THR 88 HIS 98
-150 THR 88 VAL 99
-151 PHE 89 LEU 97
-152 PHE 89 HIS 98
-153 ASP 90 ILE 96
-154 ASP 90 LEU 97
-155 ILE 91 ALA 93
-156 ILE 91 ASP 94
-157 ILE 91 GLY 95
-158 ILE 91 ILE 96
-159 ILE 91 LEU 97
-160 ASP 92 ASP 94
-161 ASP 92 GLY 95
-162 ALA 93 GLY 95
-163 GLY 95 LYS 115
-164 ILE 96 THR 113
-165 ILE 96 ILE 114
-166 ILE 96 LYS 115
-167 LEU 97 ILE 112
-168 LEU 97 THR 113
-169 HIS 98 LYS 111
-170 HIS 98 ILE 112
-171 HIS 98 THR 113
-172 VAL 99 GLN 110
-173 VAL 99 LYS 111
-174 SER 100 GLU 109
-175 SER 100 GLN 110
-176 ALA 101 LYS 108
-177 ALA 101 GLU 109
-178 LYS 102 LYS 104
-179 LYS 102 ASN 105
-180 LYS 102 SER 106
-181 LYS 102 GLY 107
-182 LYS 102 LYS 108
-183 ASP 103 ASN 105
-184 ASP 103 SER 106
-185 LYS 104 SER 106
-186 ASN 105 GLY 107
-187 SER 106 LYS 108
-188 ILE 114 ALA 116
-189 ILE 114 SER 117
-190 LYS 115 SER 117
-191 ALA 116 SER 118
-192 LEU 120 GLU 122
-193 LEU 120 ASP 123
-194 LEU 120 GLU 124
-195 ASN 121 ASP 123
-196 ASN 121 GLU 124
-197 ASN 121 ILE 125
-198 GLU 122 GLU 124
-199 GLU 122 ILE 125
-200 ASP 123 ILE 125
-201 ASP 123 GLN 126
-202 GLU 124 GLN 126
-203 GLU 124 LYS 127
-204 ILE 125 LYS 127
-205 ILE 125 MET 128
-206 GLN 126 MET 128
-207 GLN 126 VAL 129
-208 GLN 126 ARG 130
-209 LYS 127 VAL 129
-210 LYS 127 ARG 130
-211 LYS 127 ASP 131
-212 MET 128 ARG 130
-213 MET 128 ASP 131
-214 VAL 129 ASP 131
-215 VAL 129 ALA 132
-216 ARG 130 ALA 132
-217 ARG 130 GLU 133
-218 ASP 131 GLU 133
-219 ASP 131 ALA 134
-220 ASP 131 ASN 135
-221 ALA 132 ALA 134
-222 ALA 132 ASN 135
-223 GLU 133 ASN 135
-224 ALA 134 ALA 136
-225 ASN 135 GLU 137
-226 ASN 135 ALA 138
-227 ALA 136 ALA 138
-228 ALA 136 ASP 139
-229 ALA 136 ARG 140
-230 GLU 137 ASP 139
-231 GLU 137 ARG 140
-232 GLU 137 LYS 141
-233 ALA 138 ARG 140
-234 ALA 138 LYS 141
-235 ASP 139 LYS 141
-236 ASP 139 PHE 142
-237 ARG 140 PHE 142
-238 ARG 140 GLU 143
-239 LYS 141 GLU 143
-240 LYS 141 GLU 144
-241 PHE 142 GLU 144
-242 PHE 142 LEU 145
-243 GLU 143 LEU 145
-244 GLU 143 VAL 146
-245 GLU 143 GLN 147
-246 GLU 144 VAL 146
-247 GLU 144 GLN 147
-248 LEU 145 GLN 147
-249 LEU 145 THR 148
-250 VAL 146 THR 148
-251 VAL 146 ARG 149
-252 VAL 146 ASN 150
-253 GLN 147 ARG 149
-254 GLN 147 ASN 150
-255 THR 148 ASN 150
-256 THR 148 GLN 151
-257 ARG 149 GLN 151
-258 ARG 149 GLY 152
-259 ASN 150 GLY 152
-260 ASN 150 ASP 153
-261 GLN 151 ASP 153
-262 GLN 151 HIS 154
-263 GLY 152 HIS 154
-264 GLY 152 LEU 155
-265 GLY 152 LEU 156
-266 ASP 153 LEU 155
-267 ASP 153 LEU 156
-268 ASP 153 HIS 157
-269 HIS 154 LEU 156
-270 HIS 154 HIS 157
-271 HIS 154 SER 158
-272 LEU 155 HIS 157
-273 LEU 155 SER 158
-274 LEU 155 THR 159
-275 LEU 156 SER 158
-276 LEU 156 THR 159
-277 HIS 157 THR 159
-278 HIS 157 ARG 160
-279 SER 158 ARG 160
-280 SER 158 LYS 161
-281 SER 158 GLN 162
-282 THR 159 LYS 161
-283 THR 159 GLN 162
-284 ARG 160 GLN 162
-285 ARG 160 VAL 163
-286 LYS 161 VAL 163
-287 LYS 161 GLU 164
-288 GLN 162 GLU 164
-289 GLN 162 GLU 165
-290 VAL 163 GLU 165
-291 VAL 163 ALA 166
-292 GLU 164 ALA 166
-293 GLU 165 GLY 167
-294 ALA 166 ASP 168
-295 ALA 166 LYS 169
-296 GLY 167 LYS 169
-297 ASP 168 LEU 170
-298 LEU 170 ALA 172
-299 LEU 170 ASP 173
-300 LEU 170 ASP 174
-301 PRO 171 ASP 173
-302 PRO 171 ASP 174
-303 PRO 171 LYS 175
-304 ALA 172 ASP 174
-305 ALA 172 LYS 175
-306 ASP 173 LYS 175
-307 ASP 173 THR 176
-308 ASP 174 THR 176
-309 ASP 174 ALA 177
-310 LYS 175 ALA 177
-311 LYS 175 ILE 178
-312 THR 176 ILE 178
-313 THR 176 GLU 179
-314 ALA 177 GLU 179
-315 ALA 177 SER 180
-316 ALA 177 ALA 181
-317 ILE 178 SER 180
-318 ILE 178 ALA 181
-319 ILE 178 LEU 182
-320 GLU 179 ALA 181
-321 GLU 179 LEU 182
-322 SER 180 LEU 182
-323 SER 180 THR 183
-324 ALA 181 THR 183
-325 ALA 181 ALA 184
-326 LEU 182 ALA 184
-327 LEU 182 LEU 185
-328 THR 183 LEU 185
-329 THR 183 GLU 186
-330 ALA 184 GLU 186
-331 ALA 184 THR 187
-332 ALA 184 ALA 188
-333 LEU 185 THR 187
-334 LEU 185 ALA 188
-335 GLU 186 ALA 188
-336 GLU 186 LEU 189
-337 THR 187 LEU 189
-338 THR 187 LYS 190
-339 ALA 188 LYS 190
-340 LEU 189 GLY 191
-341 GLY 191 ASP 193
-342 GLU 192 LYS 194
-343 ASP 193 ALA 195
-344 ASP 193 ALA 196
-345 ASP 193 ILE 197
-346 LYS 194 ALA 196
-347 LYS 194 ILE 197
-348 LYS 194 GLU 198
-349 ALA 195 ILE 197
-350 ALA 195 GLU 198
-351 ALA 195 ALA 199
-352 ALA 196 GLU 198
-353 ALA 196 ALA 199
-354 ILE 197 ALA 199
-355 ILE 197 LYS 200
-356 GLU 198 LYS 200
-357 GLU 198 MET 201
-358 ALA 199 MET 201
-359 ALA 199 GLN 202
-360 LYS 200 GLN 202
-361 LYS 200 GLU 203
-362 LYS 200 LEU 204
-363 MET 201 GLU 203
-364 MET 201 LEU 204
-365 MET 201 ALA 205
-366 GLN 202 LEU 204
-367 GLN 202 ALA 205
-368 GLU 203 ALA 205
-369 GLU 203 GLN 206
-370 LEU 204 GLN 206
-371 LEU 204 VAL 207
-372 ALA 205 VAL 207
-373 ALA 205 SER 208
-374 GLN 206 SER 208
-375 VAL 207 GLN 209
-376 SER 208 LYS 210
-377 SER 208 LEU 211
-378 GLN 209 LEU 211
-379 GLN 209 MET 212
-380 LYS 210 MET 212
-381 LYS 210 GLU 213
-382 LYS 210 ILE 214
-383 LEU 211 GLU 213
-384 LEU 211 ILE 214
-385 LEU 211 ALA 215
-386 MET 212 ILE 214
-387 MET 212 ALA 215
-388 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -214.595287171436
- VDW energy between peptide-group centers: -357.581941991709
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.60193
- 2 VAL 7 ASN 28 -0.63677
- 3 VAL 7 THR 29 -0.67129
- 4 THR 8 LYS 27 -0.30085
- 5 PRO 9 LYS 27 -0.40197
- 6 LEU 10 ALA 26 -0.48051
- 7 LEU 10 GLN 55 -0.50602
- 8 LEU 10 GLY 56 -0.30357
- 9 SER 11 ILE 25 -0.72530
- 10 SER 11 GLN 55 -0.97000
- 11 LEU 12 THR 23 -0.44319
- 12 LEU 12 LEU 24 -0.38000
- 13 LEU 12 LEU 54 -0.58905
- 14 GLY 13 THR 22 -0.33149
- 15 GLY 13 VAL 53 -0.50953
- 16 ILE 14 MET 21 -0.37580
- 17 GLU 15 GLY 19 -0.54883
- 18 GLU 15 VAL 20 -0.84956
- 19 THR 16 GLY 18 -1.69723
- 20 GLY 19 ARG 60 -0.64825
- 21 VAL 20 LYS 59 -0.48482
- 22 VAL 20 ARG 60 -0.67199
- 23 ALA 26 ASN 28 -0.56338
- 24 PRO 32 ILE 91 -0.37409
- 25 THR 33 ASP 90 -0.48966
- 26 LYS 34 THR 88 -0.31753
- 27 LYS 34 PHE 89 -0.42374
- 28 HIS 35 THR 88 -0.44294
- 29 SER 36 VAL 87 -0.48540
- 30 PHE 39 ARG 219 -0.88708
- 31 THR 41 ARG 80 -0.31277
- 32 ALA 42 ARG 80 -0.37244
- 33 GLU 43 ASN 45 -0.57364
- 34 GLU 43 PRO 79 -0.99615
- 35 ASP 44 ALA 78 -0.31174
- 36 SER 47 ASP 73 -0.32494
- 37 SER 47 GLY 74 -0.40431
- 38 ALA 48 LEU 72 -0.43456
- 39 VAL 49 THR 223 -0.82791
- 40 SER 50 PHE 70 -0.63970
- 41 ILE 51 GLN 69 -0.75864
- 42 HIS 52 GLY 68 -0.63401
- 43 VAL 53 SER 66 -1.00014
- 44 LEU 54 ASN 64 -0.35878
- 45 LEU 54 LYS 65 -0.60528
- 46 GLN 55 ASN 64 -0.30109
- 47 ARG 60 ALA 62 -1.04910
- 48 ALA 61 ASP 63 -0.86344
- 49 ILE 85 ALA 101 -0.61180
- 50 ILE 85 LYS 102 -0.33882
- 51 PHE 89 HIS 98 -0.43400
- 52 ASP 90 LEU 97 -0.67343
- 53 ILE 91 GLY 95 -0.46279
- 54 ILE 91 ILE 96 -0.43914
- 55 ASP 92 ASP 94 -1.00615
- 56 ILE 96 ILE 114 -0.32949
- 57 LEU 97 THR 113 -0.49823
- 58 HIS 98 ILE 112 -0.55867
- 59 VAL 99 LYS 111 -0.47817
- 60 SER 100 GLU 109 -0.45141
- 61 SER 100 GLN 110 -0.48779
- 62 ALA 101 LYS 108 -0.35489
- 63 LYS 102 GLY 107 -0.61895
- 64 LYS 102 LYS 108 -0.31746
- 65 ASP 103 ASN 105 -0.72556
- 66 LYS 115 SER 117 -0.96976
- 67 LEU 120 GLU 124 -0.47223
- 68 ASN 121 ASP 123 -1.20966
- 69 ASN 121 GLU 124 -0.84400
- 70 GLU 122 GLU 124 -2.16037
- 71 GLU 122 ILE 125 -0.49206
- 72 ASP 123 ILE 125 -0.73657
- 73 ASP 123 GLN 126 -0.32027
- 74 GLU 124 GLN 126 -1.09410
- 75 GLU 124 LYS 127 -0.58444
- 76 ILE 125 LYS 127 -1.83979
- 77 ILE 125 MET 128 -0.44748
- 78 GLN 126 MET 128 -1.60579
- 79 GLN 126 VAL 129 -0.83710
- 80 LYS 127 VAL 129 -1.32809
- 81 LYS 127 ARG 130 -0.53050
- 82 MET 128 ARG 130 -0.83311
- 83 MET 128 ASP 131 -0.45010
- 84 VAL 129 ASP 131 -1.02521
- 85 ASP 131 GLU 133 -1.13885
- 86 ASP 131 ALA 134 -0.40404
- 87 ALA 132 ALA 134 -0.88621
- 88 ALA 132 ASN 135 -0.81767
- 89 GLU 133 ASN 135 -2.40179
- 90 ASN 135 GLU 137 -0.97778
- 91 ASN 135 ALA 138 -0.41794
- 92 ALA 136 ALA 138 -1.11216
- 93 ALA 136 ASP 139 -0.61760
- 94 GLU 137 ASP 139 -2.68791
- 95 GLU 137 ARG 140 -0.81765
- 96 ALA 138 ARG 140 -1.27396
- 97 ALA 138 LYS 141 -0.63877
- 98 ASP 139 LYS 141 -1.18501
- 99 ARG 140 PHE 142 -0.51986
-100 ARG 140 GLU 143 -0.36534
-101 LYS 141 GLU 143 -1.34481
-102 LYS 141 GLU 144 -0.43272
-103 PHE 142 GLU 144 -0.91764
-104 PHE 142 LEU 145 -0.44295
-105 GLU 143 LEU 145 -2.07108
-106 GLU 143 VAL 146 -0.47538
-107 GLU 144 VAL 146 -0.66130
-108 GLU 144 GLN 147 -0.34974
-109 LEU 145 GLN 147 -1.11450
-110 VAL 146 THR 148 -0.57090
-111 VAL 146 ARG 149 -0.36053
-112 GLN 147 ARG 149 -1.02321
-113 GLN 147 ASN 150 -0.45635
-114 THR 148 ASN 150 -0.97609
-115 THR 148 GLN 151 -0.32904
-116 ARG 149 GLN 151 -2.04239
-117 ARG 149 GLY 152 -0.62882
-118 ASN 150 GLY 152 -1.07933
-119 ASN 150 ASP 153 -0.33294
-120 GLN 151 ASP 153 -1.10849
-121 GLN 151 HIS 154 -0.53673
-122 GLY 152 HIS 154 -2.09968
-123 GLY 152 LEU 155 -0.76898
-124 ASP 153 LEU 155 -1.22497
-125 ASP 153 LEU 156 -0.53027
-126 HIS 154 LEU 156 -1.00766
-127 HIS 154 HIS 157 -0.48972
-128 LEU 155 HIS 157 -0.91445
-129 LEU 155 SER 158 -0.52463
-130 LEU 156 SER 158 -1.06811
-131 LEU 156 THR 159 -0.59397
-132 HIS 157 THR 159 -0.98026
-133 SER 158 LYS 161 -0.31748
-134 THR 159 LYS 161 -1.08747
-135 THR 159 GLN 162 -0.31256
-136 ARG 160 GLN 162 -0.55134
-137 LYS 161 VAL 163 -1.51622
-138 LYS 161 GLU 164 -0.31013
-139 VAL 163 GLU 165 -0.90128
-140 VAL 163 ALA 166 -0.45019
-141 GLU 164 ALA 166 -1.89200
-142 ALA 166 ASP 168 -1.06729
-143 ALA 166 LYS 169 -0.48947
-144 GLY 167 LYS 169 -0.73876
-145 PRO 171 ASP 173 -1.26982
-146 PRO 171 ASP 174 -0.62870
-147 ALA 172 ASP 174 -1.32173
-148 ALA 172 LYS 175 -0.45048
-149 ASP 173 LYS 175 -0.85434
-150 ASP 174 THR 176 -0.79776
-151 LYS 175 ALA 177 -0.77035
-152 LYS 175 ILE 178 -0.36550
-153 THR 176 ILE 178 -0.94404
-154 THR 176 GLU 179 -0.38442
-155 ALA 177 GLU 179 -0.98826
-156 ALA 177 SER 180 -0.59559
-157 ILE 178 SER 180 -1.57806
-158 ILE 178 ALA 181 -0.64939
-159 GLU 179 ALA 181 -0.99007
-160 GLU 179 LEU 182 -0.39836
-161 SER 180 LEU 182 -0.98963
-162 SER 180 THR 183 -0.38665
-163 ALA 181 THR 183 -1.06789
-164 ALA 181 ALA 184 -0.46268
-165 LEU 182 ALA 184 -1.15430
-166 LEU 182 LEU 185 -0.50379
-167 THR 183 LEU 185 -1.17307
-168 THR 183 GLU 186 -0.44430
-169 ALA 184 GLU 186 -1.16674
-170 ALA 184 THR 187 -0.53371
-171 LEU 185 THR 187 -1.23739
-172 LEU 185 ALA 188 -0.50099
-173 GLU 186 ALA 188 -1.02451
-174 GLU 186 LEU 189 -0.35991
-175 THR 187 LEU 189 -1.14335
-176 ALA 188 LYS 190 -0.79779
-177 ASP 193 ALA 195 -1.06560
-178 ASP 193 ALA 196 -0.40477
-179 LYS 194 ALA 196 -1.04481
-180 LYS 194 ILE 197 -0.59033
-181 ALA 195 ILE 197 -1.49050
-182 ALA 195 GLU 198 -0.83280
-183 ALA 196 GLU 198 -1.36994
-184 ALA 196 ALA 199 -0.34731
-185 ILE 197 ALA 199 -0.67320
-186 ILE 197 LYS 200 -0.31375
-187 GLU 198 LYS 200 -0.87585
-188 GLU 198 MET 201 -0.36705
-189 ALA 199 MET 201 -1.04504
-190 ALA 199 GLN 202 -0.56063
-191 LYS 200 GLN 202 -2.43360
-192 LYS 200 GLU 203 -0.69328
-193 MET 201 GLU 203 -1.14500
-194 MET 201 LEU 204 -0.47676
-195 GLN 202 LEU 204 -1.24984
-196 GLN 202 ALA 205 -0.59230
-197 GLU 203 ALA 205 -1.17715
-198 GLU 203 GLN 206 -0.38320
-199 LEU 204 GLN 206 -1.00890
-200 LEU 204 VAL 207 -0.43234
-201 ALA 205 VAL 207 -0.74149
-202 SER 208 LYS 210 -0.89040
-203 SER 208 LEU 211 -0.32871
-204 GLN 209 LEU 211 -0.75282
-205 GLN 209 MET 212 -0.33799
-206 LYS 210 MET 212 -1.29439
-207 LYS 210 GLU 213 -0.49083
-208 LEU 211 GLU 213 -1.22168
-209 LEU 211 ILE 214 -0.65622
-210 MET 212 ILE 214 -1.27977
-211 MET 212 ALA 215 -0.54196
-212 GLU 213 ALA 215 -0.87601
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.60193
- 2 VAL 7 THR 29 -0.67129
- 3 PRO 9 LYS 27 -0.40197
- 4 LEU 10 ALA 26 -0.48051
- 5 LEU 10 GLY 56 -0.30357
- 6 SER 11 ILE 25 -0.72530
- 7 SER 11 GLN 55 -0.97000
- 8 LEU 12 THR 23 -0.44319
- 9 LEU 12 LEU 54 -0.58905
- 10 GLY 13 THR 22 -0.33149
- 11 GLY 13 VAL 53 -0.50953
- 12 ILE 14 MET 21 -0.37580
- 13 GLU 15 VAL 20 -0.84956
- 14 THR 16 GLY 18 -1.69723
- 15 VAL 20 ARG 60 -0.67199
- 16 ALA 26 ASN 28 -0.56338
- 17 PRO 32 ILE 91 -0.37409
- 18 THR 33 ASP 90 -0.48966
- 19 LYS 34 PHE 89 -0.42374
- 20 HIS 35 THR 88 -0.44294
- 21 SER 36 VAL 87 -0.48540
- 22 PHE 39 ARG 219 -0.88708
- 23 ALA 42 ARG 80 -0.37244
- 24 GLU 43 ASN 45 -0.57364
- 25 GLU 43 PRO 79 -0.99615
- 26 ASP 44 ALA 78 -0.31174
- 27 SER 47 GLY 74 -0.40431
- 28 ALA 48 LEU 72 -0.43456
- 29 VAL 49 THR 223 -0.82791
- 30 SER 50 PHE 70 -0.63970
- 31 ILE 51 GLN 69 -0.75864
- 32 HIS 52 GLY 68 -0.63401
- 33 VAL 53 SER 66 -1.00014
- 34 LEU 54 LYS 65 -0.60528
- 35 GLN 55 ASN 64 -0.30109
- 36 ARG 60 ALA 62 -1.04910
- 37 ALA 61 ASP 63 -0.86344
- 38 ILE 85 ALA 101 -0.61180
- 39 PHE 89 HIS 98 -0.43400
- 40 ASP 90 LEU 97 -0.67343
- 41 ILE 91 GLY 95 -0.46279
- 42 ASP 92 ASP 94 -1.00615
- 43 ILE 96 ILE 114 -0.32949
- 44 LEU 97 THR 113 -0.49823
- 45 HIS 98 ILE 112 -0.55867
- 46 VAL 99 LYS 111 -0.47817
- 47 SER 100 GLN 110 -0.48779
- 48 ALA 101 LYS 108 -0.35489
- 49 LYS 102 GLY 107 -0.61895
- 50 ASP 103 ASN 105 -0.72556
- 51 LYS 115 SER 117 -0.96976
- 52 LEU 120 GLU 124 -0.47223
- 53 ASN 121 ASP 123 -1.20966
- 54 ASN 121 GLU 124 -0.84400
- 55 GLU 122 GLU 124 -2.16037
- 56 GLU 122 ILE 125 -0.49206
- 57 ASP 123 ILE 125 -0.73657
- 58 ASP 123 GLN 126 -0.32027
- 59 GLU 124 GLN 126 -1.09410
- 60 GLU 124 LYS 127 -0.58444
- 61 ILE 125 LYS 127 -1.83979
- 62 ILE 125 MET 128 -0.44748
- 63 GLN 126 MET 128 -1.60579
- 64 GLN 126 VAL 129 -0.83710
- 65 LYS 127 VAL 129 -1.32809
- 66 LYS 127 ARG 130 -0.53050
- 67 MET 128 ARG 130 -0.83311
- 68 MET 128 ASP 131 -0.45010
- 69 VAL 129 ASP 131 -1.02521
- 70 ASP 131 GLU 133 -1.13885
- 71 ASP 131 ALA 134 -0.40404
- 72 ALA 132 ALA 134 -0.88621
- 73 ALA 132 ASN 135 -0.81767
- 74 GLU 133 ASN 135 -2.40179
- 75 ASN 135 GLU 137 -0.97778
- 76 ASN 135 ALA 138 -0.41794
- 77 ALA 136 ALA 138 -1.11216
- 78 ALA 136 ASP 139 -0.61760
- 79 GLU 137 ASP 139 -2.68791
- 80 GLU 137 ARG 140 -0.81765
- 81 ALA 138 ARG 140 -1.27396
- 82 ALA 138 LYS 141 -0.63877
- 83 ASP 139 LYS 141 -1.18501
- 84 ARG 140 PHE 142 -0.51986
- 85 ARG 140 GLU 143 -0.36534
- 86 LYS 141 GLU 143 -1.34481
- 87 LYS 141 GLU 144 -0.43272
- 88 PHE 142 GLU 144 -0.91764
- 89 PHE 142 LEU 145 -0.44295
- 90 GLU 143 LEU 145 -2.07108
- 91 GLU 143 VAL 146 -0.47538
- 92 GLU 144 VAL 146 -0.66130
- 93 GLU 144 GLN 147 -0.34974
- 94 LEU 145 GLN 147 -1.11450
- 95 VAL 146 THR 148 -0.57090
- 96 VAL 146 ARG 149 -0.36053
- 97 GLN 147 ARG 149 -1.02321
- 98 GLN 147 ASN 150 -0.45635
- 99 THR 148 ASN 150 -0.97609
-100 THR 148 GLN 151 -0.32904
-101 ARG 149 GLN 151 -2.04239
-102 ARG 149 GLY 152 -0.62882
-103 ASN 150 GLY 152 -1.07933
-104 ASN 150 ASP 153 -0.33294
-105 GLN 151 ASP 153 -1.10849
-106 GLN 151 HIS 154 -0.53673
-107 GLY 152 HIS 154 -2.09968
-108 GLY 152 LEU 155 -0.76898
-109 ASP 153 LEU 155 -1.22497
-110 ASP 153 LEU 156 -0.53027
-111 HIS 154 LEU 156 -1.00766
-112 HIS 154 HIS 157 -0.48972
-113 LEU 155 HIS 157 -0.91445
-114 LEU 155 SER 158 -0.52463
-115 LEU 156 SER 158 -1.06811
-116 LEU 156 THR 159 -0.59397
-117 HIS 157 THR 159 -0.98026
-118 SER 158 LYS 161 -0.31748
-119 THR 159 LYS 161 -1.08747
-120 THR 159 GLN 162 -0.31256
-121 ARG 160 GLN 162 -0.55134
-122 LYS 161 VAL 163 -1.51622
-123 LYS 161 GLU 164 -0.31013
-124 VAL 163 GLU 165 -0.90128
-125 VAL 163 ALA 166 -0.45019
-126 GLU 164 ALA 166 -1.89200
-127 ALA 166 ASP 168 -1.06729
-128 ALA 166 LYS 169 -0.48947
-129 GLY 167 LYS 169 -0.73876
-130 PRO 171 ASP 173 -1.26982
-131 PRO 171 ASP 174 -0.62870
-132 ALA 172 ASP 174 -1.32173
-133 ALA 172 LYS 175 -0.45048
-134 ASP 173 LYS 175 -0.85434
-135 ASP 174 THR 176 -0.79776
-136 LYS 175 ALA 177 -0.77035
-137 LYS 175 ILE 178 -0.36550
-138 THR 176 ILE 178 -0.94404
-139 THR 176 GLU 179 -0.38442
-140 ALA 177 GLU 179 -0.98826
-141 ALA 177 SER 180 -0.59559
-142 ILE 178 SER 180 -1.57806
-143 ILE 178 ALA 181 -0.64939
-144 GLU 179 ALA 181 -0.99007
-145 GLU 179 LEU 182 -0.39836
-146 SER 180 LEU 182 -0.98963
-147 SER 180 THR 183 -0.38665
-148 ALA 181 THR 183 -1.06789
-149 ALA 181 ALA 184 -0.46268
-150 LEU 182 ALA 184 -1.15430
-151 LEU 182 LEU 185 -0.50379
-152 THR 183 LEU 185 -1.17307
-153 THR 183 GLU 186 -0.44430
-154 ALA 184 GLU 186 -1.16674
-155 ALA 184 THR 187 -0.53371
-156 LEU 185 THR 187 -1.23739
-157 LEU 185 ALA 188 -0.50099
-158 GLU 186 ALA 188 -1.02451
-159 GLU 186 LEU 189 -0.35991
-160 THR 187 LEU 189 -1.14335
-161 ALA 188 LYS 190 -0.79779
-162 ASP 193 ALA 195 -1.06560
-163 ASP 193 ALA 196 -0.40477
-164 LYS 194 ALA 196 -1.04481
-165 LYS 194 ILE 197 -0.59033
-166 ALA 195 ILE 197 -1.49050
-167 ALA 195 GLU 198 -0.83280
-168 ALA 196 GLU 198 -1.36994
-169 ALA 196 ALA 199 -0.34731
-170 ILE 197 ALA 199 -0.67320
-171 ILE 197 LYS 200 -0.31375
-172 GLU 198 LYS 200 -0.87585
-173 GLU 198 MET 201 -0.36705
-174 ALA 199 MET 201 -1.04504
-175 ALA 199 GLN 202 -0.56063
-176 LYS 200 GLN 202 -2.43360
-177 LYS 200 GLU 203 -0.69328
-178 MET 201 GLU 203 -1.14500
-179 MET 201 LEU 204 -0.47676
-180 GLN 202 LEU 204 -1.24984
-181 GLN 202 ALA 205 -0.59230
-182 GLU 203 ALA 205 -1.17715
-183 GLU 203 GLN 206 -0.38320
-184 LEU 204 GLN 206 -1.00890
-185 LEU 204 VAL 207 -0.43234
-186 ALA 205 VAL 207 -0.74149
-187 SER 208 LYS 210 -0.89040
-188 SER 208 LEU 211 -0.32871
-189 GLN 209 LEU 211 -0.75282
-190 GLN 209 MET 212 -0.33799
-191 LYS 210 MET 212 -1.29439
-192 LYS 210 GLU 213 -0.49083
-193 LEU 211 GLU 213 -1.22168
-194 LEU 211 ILE 214 -0.65622
-195 MET 212 ILE 214 -1.27977
-196 MET 212 ALA 215 -0.54196
-197 GLU 213 ALA 215 -0.87601
-Helix 1 121 132
-Helix 2 135 142
-Helix 3 145 160
-Helix 4 174 190
-Helix 5 193 208
-Helix 6 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 41 44 80 77
-antiparallel beta 6 49 52 70 67
-antiparallel beta 7 52 55 66 63
-antiparallel beta 8 95 100 114 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 42 45 81 78
- beta 50 53 71 68
- beta 53 56 67 64
- beta 96 101 115 110
- helix 122 133
- helix 136 143
- helix 146 161
- helix 175 191
- helix 194 209
- helix 210 216
- roznica 0.435168777845188 1
- roznica 0.433709584390117 1
- roznica 0.432220755773407 1
- roznica 0.430705419597291 1
- roznica 0.429166604168990 1
- roznica 0.427607229411620 1
- roznica 0.426030099621182 1
- roznica 0.424437898016891 1
- roznica 0.422833183093609 1
- roznica 0.421218386689838 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 ILE 51
- 40 ILE 14 HIS 52
- 41 GLU 15 MET 17
- 42 GLU 15 GLY 18
- 43 GLU 15 GLY 19
- 44 GLU 15 VAL 20
- 45 GLU 15 MET 21
- 46 GLU 15 LEU 221
- 47 THR 16 GLY 18
- 48 THR 16 GLY 19
- 49 THR 16 LEU 220
- 50 THR 16 LEU 221
- 51 MET 17 GLY 19
- 52 GLY 19 LYS 59
- 53 GLY 19 ARG 60
- 54 GLY 19 ALA 61
- 55 VAL 20 LYS 59
- 56 VAL 20 ARG 60
- 57 THR 23 ILE 25
- 58 ALA 26 ASN 28
- 59 LYS 27 THR 29
- 60 THR 30 PRO 32
- 61 ILE 31 ILE 91
- 62 ILE 31 ASP 92
- 63 PRO 32 ASP 90
- 64 PRO 32 ILE 91
- 65 THR 33 PHE 89
- 66 THR 33 ASP 90
- 67 LYS 34 THR 88
- 68 LYS 34 PHE 89
- 69 HIS 35 VAL 87
- 70 HIS 35 THR 88
- 71 SER 36 GLU 86
- 72 SER 36 VAL 87
- 73 GLN 37 GLU 86
- 74 VAL 38 ASN 218
- 75 PHE 39 PRO 83
- 76 PHE 39 GLN 84
- 77 PHE 39 ASN 218
- 78 PHE 39 ARG 219
- 79 PHE 39 LEU 220
- 80 SER 40 ALA 42
- 81 SER 40 ARG 80
- 82 SER 40 GLY 81
- 83 SER 40 MET 82
- 84 SER 40 PRO 83
- 85 SER 40 ARG 219
- 86 SER 40 LEU 220
- 87 THR 41 GLU 43
- 88 THR 41 ARG 80
- 89 THR 41 LEU 220
- 90 THR 41 LEU 221
- 91 ALA 42 PRO 79
- 92 ALA 42 ARG 80
- 93 GLU 43 ASN 45
- 94 GLU 43 PRO 79
- 95 GLU 43 ARG 80
- 96 ASP 44 GLN 46
- 97 ASP 44 PRO 77
- 98 ASP 44 ALA 78
- 99 ASP 44 PRO 79
-100 ASN 45 SER 47
-101 ASN 45 PRO 77
-102 GLN 46 ALA 48
-103 SER 47 ASP 73
-104 SER 47 GLY 74
-105 ALA 48 ASN 71
-106 ALA 48 LEU 72
-107 ALA 48 ASP 73
-108 ALA 48 THR 223
-109 VAL 49 PHE 70
-110 VAL 49 ASN 71
-111 VAL 49 LEU 222
-112 VAL 49 THR 223
-113 SER 50 GLN 69
-114 SER 50 PHE 70
-115 ILE 51 GLY 68
-116 ILE 51 GLN 69
-117 HIS 52 SER 66
-118 HIS 52 LEU 67
-119 HIS 52 GLY 68
-120 HIS 52 GLN 69
-121 VAL 53 LYS 65
-122 VAL 53 SER 66
-123 VAL 53 LEU 67
-124 LEU 54 ASN 64
-125 LEU 54 LYS 65
-126 LEU 54 SER 66
-127 GLN 55 ASN 64
-128 GLY 56 ARG 58
-129 GLU 57 LYS 59
-130 ARG 58 ARG 60
-131 LYS 59 ALA 61
-132 ARG 60 ALA 62
-133 ARG 60 ASP 63
-134 ALA 61 ASP 63
-135 ALA 62 ASN 64
-136 LYS 65 LEU 67
-137 SER 66 GLY 68
-138 ILE 75 PRO 77
-139 ALA 78 ARG 80
-140 PRO 79 GLY 81
-141 ARG 80 MET 82
-142 GLY 81 PRO 83
-143 ILE 85 ALA 101
-144 ILE 85 LYS 102
-145 GLU 86 SER 100
-146 GLU 86 ALA 101
-147 VAL 87 VAL 99
-148 VAL 87 SER 100
-149 THR 88 HIS 98
-150 THR 88 VAL 99
-151 PHE 89 LEU 97
-152 PHE 89 HIS 98
-153 ASP 90 ILE 96
-154 ASP 90 LEU 97
-155 ILE 91 ALA 93
-156 ILE 91 ASP 94
-157 ILE 91 GLY 95
-158 ILE 91 ILE 96
-159 ILE 91 LEU 97
-160 ASP 92 ASP 94
-161 ASP 92 GLY 95
-162 ALA 93 GLY 95
-163 GLY 95 LYS 115
-164 ILE 96 THR 113
-165 ILE 96 ILE 114
-166 ILE 96 LYS 115
-167 LEU 97 ILE 112
-168 LEU 97 THR 113
-169 HIS 98 LYS 111
-170 HIS 98 ILE 112
-171 HIS 98 THR 113
-172 VAL 99 GLN 110
-173 VAL 99 LYS 111
-174 SER 100 GLU 109
-175 SER 100 GLN 110
-176 ALA 101 LYS 108
-177 ALA 101 GLU 109
-178 LYS 102 LYS 104
-179 LYS 102 ASN 105
-180 LYS 102 SER 106
-181 LYS 102 GLY 107
-182 LYS 102 LYS 108
-183 ASP 103 ASN 105
-184 ASP 103 SER 106
-185 LYS 104 SER 106
-186 ASN 105 GLY 107
-187 SER 106 LYS 108
-188 ILE 114 ALA 116
-189 ILE 114 SER 117
-190 LYS 115 SER 117
-191 ALA 116 SER 118
-192 LEU 120 GLU 122
-193 LEU 120 ASP 123
-194 LEU 120 GLU 124
-195 ASN 121 ASP 123
-196 ASN 121 GLU 124
-197 ASN 121 ILE 125
-198 GLU 122 GLU 124
-199 GLU 122 ILE 125
-200 ASP 123 ILE 125
-201 ASP 123 GLN 126
-202 GLU 124 GLN 126
-203 GLU 124 LYS 127
-204 ILE 125 LYS 127
-205 ILE 125 MET 128
-206 GLN 126 MET 128
-207 GLN 126 VAL 129
-208 GLN 126 ARG 130
-209 LYS 127 VAL 129
-210 LYS 127 ARG 130
-211 LYS 127 ASP 131
-212 MET 128 ARG 130
-213 MET 128 ASP 131
-214 VAL 129 ASP 131
-215 VAL 129 ALA 132
-216 ARG 130 ALA 132
-217 ARG 130 GLU 133
-218 ASP 131 GLU 133
-219 ASP 131 ALA 134
-220 ASP 131 ASN 135
-221 ALA 132 ALA 134
-222 ALA 132 ASN 135
-223 GLU 133 ASN 135
-224 ALA 134 ALA 136
-225 ASN 135 GLU 137
-226 ASN 135 ALA 138
-227 ALA 136 ALA 138
-228 ALA 136 ASP 139
-229 ALA 136 ARG 140
-230 GLU 137 ASP 139
-231 GLU 137 ARG 140
-232 GLU 137 LYS 141
-233 ALA 138 ARG 140
-234 ALA 138 LYS 141
-235 ALA 138 PHE 142
-236 ASP 139 LYS 141
-237 ASP 139 PHE 142
-238 ARG 140 PHE 142
-239 ARG 140 GLU 143
-240 LYS 141 GLU 143
-241 LYS 141 GLU 144
-242 PHE 142 GLU 144
-243 PHE 142 LEU 145
-244 GLU 143 LEU 145
-245 GLU 143 VAL 146
-246 GLU 143 GLN 147
-247 GLU 144 VAL 146
-248 GLU 144 GLN 147
-249 LEU 145 GLN 147
-250 LEU 145 THR 148
-251 VAL 146 THR 148
-252 VAL 146 ARG 149
-253 VAL 146 ASN 150
-254 GLN 147 ARG 149
-255 GLN 147 ASN 150
-256 THR 148 ASN 150
-257 THR 148 GLN 151
-258 ARG 149 GLN 151
-259 ARG 149 GLY 152
-260 ASN 150 GLY 152
-261 ASN 150 ASP 153
-262 GLN 151 ASP 153
-263 GLN 151 HIS 154
-264 GLN 151 LEU 155
-265 GLY 152 HIS 154
-266 GLY 152 LEU 155
-267 GLY 152 LEU 156
-268 ASP 153 LEU 155
-269 ASP 153 LEU 156
-270 ASP 153 HIS 157
-271 HIS 154 LEU 156
-272 HIS 154 HIS 157
-273 HIS 154 SER 158
-274 LEU 155 HIS 157
-275 LEU 155 SER 158
-276 LEU 155 THR 159
-277 LEU 156 SER 158
-278 LEU 156 THR 159
-279 HIS 157 THR 159
-280 HIS 157 ARG 160
-281 SER 158 ARG 160
-282 SER 158 LYS 161
-283 SER 158 GLN 162
-284 THR 159 LYS 161
-285 THR 159 GLN 162
-286 ARG 160 GLN 162
-287 ARG 160 VAL 163
-288 LYS 161 VAL 163
-289 LYS 161 GLU 164
-290 GLN 162 GLU 164
-291 GLN 162 GLU 165
-292 VAL 163 GLU 165
-293 VAL 163 ALA 166
-294 GLU 164 ALA 166
-295 GLU 165 GLY 167
-296 ALA 166 ASP 168
-297 ALA 166 LYS 169
-298 GLY 167 LYS 169
-299 ASP 168 LEU 170
-300 LEU 170 ALA 172
-301 LEU 170 ASP 173
-302 LEU 170 ASP 174
-303 PRO 171 ASP 173
-304 PRO 171 ASP 174
-305 PRO 171 LYS 175
-306 ALA 172 ASP 174
-307 ALA 172 LYS 175
-308 ASP 173 LYS 175
-309 ASP 173 THR 176
-310 ASP 174 THR 176
-311 ASP 174 ALA 177
-312 LYS 175 ALA 177
-313 LYS 175 ILE 178
-314 THR 176 ILE 178
-315 THR 176 GLU 179
-316 ALA 177 GLU 179
-317 ALA 177 SER 180
-318 ALA 177 ALA 181
-319 ILE 178 SER 180
-320 ILE 178 ALA 181
-321 ILE 178 LEU 182
-322 GLU 179 ALA 181
-323 GLU 179 LEU 182
-324 SER 180 LEU 182
-325 SER 180 THR 183
-326 ALA 181 THR 183
-327 ALA 181 ALA 184
-328 LEU 182 ALA 184
-329 LEU 182 LEU 185
-330 THR 183 LEU 185
-331 THR 183 GLU 186
-332 ALA 184 GLU 186
-333 ALA 184 THR 187
-334 ALA 184 ALA 188
-335 LEU 185 THR 187
-336 LEU 185 ALA 188
-337 GLU 186 ALA 188
-338 GLU 186 LEU 189
-339 THR 187 LEU 189
-340 THR 187 LYS 190
-341 ALA 188 LYS 190
-342 LEU 189 GLY 191
-343 GLY 191 ASP 193
-344 GLU 192 LYS 194
-345 ASP 193 ALA 195
-346 ASP 193 ALA 196
-347 ASP 193 ILE 197
-348 LYS 194 ALA 196
-349 LYS 194 ILE 197
-350 LYS 194 GLU 198
-351 ALA 195 ILE 197
-352 ALA 195 GLU 198
-353 ALA 195 ALA 199
-354 ALA 196 GLU 198
-355 ALA 196 ALA 199
-356 ILE 197 ALA 199
-357 ILE 197 LYS 200
-358 GLU 198 LYS 200
-359 GLU 198 MET 201
-360 ALA 199 MET 201
-361 ALA 199 GLN 202
-362 LYS 200 GLN 202
-363 LYS 200 GLU 203
-364 LYS 200 LEU 204
-365 MET 201 GLU 203
-366 MET 201 LEU 204
-367 MET 201 ALA 205
-368 GLN 202 LEU 204
-369 GLN 202 ALA 205
-370 GLU 203 ALA 205
-371 GLU 203 GLN 206
-372 LEU 204 GLN 206
-373 LEU 204 VAL 207
-374 ALA 205 VAL 207
-375 ALA 205 SER 208
-376 GLN 206 SER 208
-377 VAL 207 GLN 209
-378 SER 208 LYS 210
-379 SER 208 LEU 211
-380 GLN 209 LEU 211
-381 GLN 209 MET 212
-382 LYS 210 MET 212
-383 LYS 210 GLU 213
-384 LYS 210 ILE 214
-385 LEU 211 GLU 213
-386 LEU 211 ILE 214
-387 LEU 211 ALA 215
-388 MET 212 ILE 214
-389 MET 212 ALA 215
-390 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -213.560249312021
- VDW energy between peptide-group centers: -368.088943495966
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.61081
- 2 VAL 7 ASN 28 -0.64088
- 3 VAL 7 THR 29 -0.66557
- 4 THR 8 LYS 27 -0.30295
- 5 PRO 9 LYS 27 -0.40251
- 6 LEU 10 ALA 26 -0.47485
- 7 LEU 10 GLN 55 -0.50658
- 8 LEU 10 GLY 56 -0.30452
- 9 SER 11 ILE 25 -0.72326
- 10 SER 11 GLN 55 -0.96717
- 11 LEU 12 THR 23 -0.44519
- 12 LEU 12 LEU 24 -0.38130
- 13 LEU 12 LEU 54 -0.59913
- 14 GLY 13 THR 22 -0.33126
- 15 GLY 13 VAL 53 -0.50999
- 16 ILE 14 MET 21 -0.37290
- 17 GLU 15 GLY 19 -0.54808
- 18 GLU 15 VAL 20 -0.86164
- 19 THR 16 GLY 18 -1.68190
- 20 GLY 19 ARG 60 -0.65654
- 21 VAL 20 LYS 59 -0.47908
- 22 VAL 20 ARG 60 -0.67458
- 23 ALA 26 ASN 28 -0.56529
- 24 PRO 32 ILE 91 -0.37535
- 25 THR 33 ASP 90 -0.49019
- 26 LYS 34 THR 88 -0.32032
- 27 LYS 34 PHE 89 -0.43101
- 28 HIS 35 THR 88 -0.44739
- 29 SER 36 VAL 87 -0.47896
- 30 PHE 39 ARG 219 -0.89159
- 31 THR 41 ARG 80 -0.31467
- 32 ALA 42 ARG 80 -0.34772
- 33 GLU 43 ASN 45 -0.58975
- 34 GLU 43 PRO 79 -0.90230
- 35 ASP 44 ALA 78 -0.31090
- 36 SER 47 ASP 73 -0.32361
- 37 SER 47 GLY 74 -0.39750
- 38 ALA 48 LEU 72 -0.42919
- 39 VAL 49 THR 223 -0.81748
- 40 SER 50 PHE 70 -0.64591
- 41 ILE 51 GLN 69 -0.76600
- 42 HIS 52 GLY 68 -0.63687
- 43 VAL 53 SER 66 -0.99995
- 44 LEU 54 ASN 64 -0.35885
- 45 LEU 54 LYS 65 -0.60834
- 46 GLN 55 ASN 64 -0.30114
- 47 ARG 60 ALA 62 -1.04055
- 48 ALA 61 ASP 63 -0.86677
- 49 ILE 85 ALA 101 -0.59834
- 50 ILE 85 LYS 102 -0.33312
- 51 PHE 89 HIS 98 -0.43616
- 52 ASP 90 LEU 97 -0.67260
- 53 ILE 91 GLY 95 -0.46256
- 54 ILE 91 ILE 96 -0.43922
- 55 ASP 92 ASP 94 -0.99726
- 56 ILE 96 ILE 114 -0.33420
- 57 LEU 97 THR 113 -0.49735
- 58 HIS 98 ILE 112 -0.56251
- 59 VAL 99 LYS 111 -0.47634
- 60 SER 100 GLU 109 -0.43985
- 61 SER 100 GLN 110 -0.49681
- 62 ALA 101 LYS 108 -0.35443
- 63 LYS 102 GLY 107 -0.62100
- 64 LYS 102 LYS 108 -0.31641
- 65 ASP 103 ASN 105 -0.70309
- 66 LYS 115 SER 117 -0.95004
- 67 LEU 120 GLU 124 -0.45782
- 68 ASN 121 ASP 123 -1.17674
- 69 ASN 121 GLU 124 -0.76836
- 70 GLU 122 GLU 124 -1.95152
- 71 GLU 122 ILE 125 -0.48441
- 72 ASP 123 ILE 125 -0.77680
- 73 ASP 123 GLN 126 -0.34113
- 74 GLU 124 GLN 126 -1.18448
- 75 GLU 124 LYS 127 -0.58851
- 76 ILE 125 LYS 127 -1.76514
- 77 ILE 125 MET 128 -0.45243
- 78 GLN 126 MET 128 -1.54525
- 79 GLN 126 VAL 129 -0.81462
- 80 LYS 127 VAL 129 -1.42368
- 81 LYS 127 ARG 130 -0.54520
- 82 MET 128 ARG 130 -0.84600
- 83 MET 128 ASP 131 -0.44779
- 84 VAL 129 ASP 131 -1.01880
- 85 ASP 131 GLU 133 -1.22207
- 86 ASP 131 ALA 134 -0.41803
- 87 ALA 132 ALA 134 -0.90956
- 88 ALA 132 ASN 135 -0.76213
- 89 GLU 133 ASN 135 -2.09176
- 90 ASN 135 GLU 137 -1.03801
- 91 ASN 135 ALA 138 -0.43528
- 92 ALA 136 ALA 138 -1.11994
- 93 ALA 136 ASP 139 -0.61624
- 94 GLU 137 ASP 139 -2.47587
- 95 GLU 137 ARG 140 -0.78273
- 96 ALA 138 ARG 140 -1.29322
- 97 ALA 138 LYS 141 -0.63129
- 98 ASP 139 LYS 141 -1.17156
- 99 ARG 140 PHE 142 -0.54628
-100 ARG 140 GLU 143 -0.38232
-101 LYS 141 GLU 143 -1.39698
-102 LYS 141 GLU 144 -0.43275
-103 PHE 142 GLU 144 -0.91297
-104 PHE 142 LEU 145 -0.43853
-105 GLU 143 LEU 145 -1.90635
-106 GLU 143 VAL 146 -0.46066
-107 GLU 144 VAL 146 -0.68192
-108 GLU 144 GLN 147 -0.35020
-109 LEU 145 GLN 147 -1.09834
-110 VAL 146 THR 148 -0.58684
-111 VAL 146 ARG 149 -0.37546
-112 GLN 147 ARG 149 -1.07464
-113 GLN 147 ASN 150 -0.46367
-114 THR 148 ASN 150 -0.97492
-115 THR 148 GLN 151 -0.33420
-116 ARG 149 GLN 151 -1.90997
-117 ARG 149 GLY 152 -0.60616
-118 ASN 150 GLY 152 -1.08820
-119 ASN 150 ASP 153 -0.33775
-120 GLN 151 ASP 153 -1.11566
-121 GLN 151 HIS 154 -0.54094
-122 GLY 152 HIS 154 -2.05535
-123 GLY 152 LEU 155 -0.76586
-124 ASP 153 LEU 155 -1.22126
-125 ASP 153 LEU 156 -0.52844
-126 HIS 154 LEU 156 -1.01170
-127 HIS 154 HIS 157 -0.49444
-128 LEU 155 HIS 157 -0.91881
-129 LEU 155 SER 158 -0.52457
-130 LEU 156 SER 158 -1.05531
-131 LEU 156 THR 159 -0.57812
-132 HIS 157 THR 159 -0.98427
-133 SER 158 LYS 161 -0.33550
-134 THR 159 LYS 161 -1.13330
-135 THR 159 GLN 162 -0.31528
-136 ARG 160 GLN 162 -0.56282
-137 LYS 161 VAL 163 -1.39956
-138 LYS 161 GLU 164 -0.31302
-139 GLN 162 GLU 164 -0.54499
-140 VAL 163 GLU 165 -0.95107
-141 VAL 163 ALA 166 -0.45746
-142 GLU 164 ALA 166 -1.80334
-143 ALA 166 ASP 168 -1.05388
-144 ALA 166 LYS 169 -0.47907
-145 GLY 167 LYS 169 -0.72593
-146 PRO 171 ASP 173 -1.25817
-147 PRO 171 ASP 174 -0.62714
-148 ALA 172 ASP 174 -1.32314
-149 ALA 172 LYS 175 -0.45261
-150 ASP 173 LYS 175 -0.85431
-151 ASP 174 THR 176 -0.79658
-152 LYS 175 ALA 177 -0.77421
-153 LYS 175 ILE 178 -0.36779
-154 THR 176 ILE 178 -0.93502
-155 THR 176 GLU 179 -0.38433
-156 ALA 177 GLU 179 -0.99756
-157 ALA 177 SER 180 -0.58910
-158 ILE 178 SER 180 -1.53817
-159 ILE 178 ALA 181 -0.64897
-160 GLU 179 ALA 181 -1.00435
-161 GLU 179 LEU 182 -0.40032
-162 SER 180 LEU 182 -0.99421
-163 SER 180 THR 183 -0.38815
-164 ALA 181 THR 183 -1.05665
-165 ALA 181 ALA 184 -0.46092
-166 LEU 182 ALA 184 -1.15736
-167 LEU 182 LEU 185 -0.50304
-168 THR 183 LEU 185 -1.16742
-169 THR 183 GLU 186 -0.44171
-170 ALA 184 GLU 186 -1.14755
-171 ALA 184 THR 187 -0.53627
-172 LEU 185 THR 187 -1.24875
-173 LEU 185 ALA 188 -0.50480
-174 GLU 186 ALA 188 -1.02484
-175 GLU 186 LEU 189 -0.35860
-176 THR 187 LEU 189 -1.13446
-177 ALA 188 LYS 190 -0.78202
-178 ASP 193 ALA 195 -1.06491
-179 ASP 193 ALA 196 -0.40812
-180 LYS 194 ALA 196 -1.05898
-181 LYS 194 ILE 197 -0.59183
-182 ALA 195 ILE 197 -1.47476
-183 ALA 195 GLU 198 -0.82086
-184 ALA 196 GLU 198 -1.36118
-185 ALA 196 ALA 199 -0.34867
-186 ILE 197 ALA 199 -0.67471
-187 ILE 197 LYS 200 -0.32289
-188 GLU 198 LYS 200 -0.92079
-189 GLU 198 MET 201 -0.37264
-190 ALA 199 MET 201 -1.01488
-191 ALA 199 GLN 202 -0.55031
-192 LYS 200 GLN 202 -2.31641
-193 LYS 200 GLU 203 -0.67422
-194 MET 201 GLU 203 -1.13747
-195 MET 201 LEU 204 -0.48004
-196 GLN 202 LEU 204 -1.25866
-197 GLN 202 ALA 205 -0.60339
-198 GLU 203 ALA 205 -1.19792
-199 GLU 203 GLN 206 -0.38410
-200 LEU 204 GLN 206 -0.99609
-201 LEU 204 VAL 207 -0.43165
-202 ALA 205 VAL 207 -0.74127
-203 SER 208 LYS 210 -0.88916
-204 SER 208 LEU 211 -0.33193
-205 GLN 209 LEU 211 -0.76337
-206 GLN 209 MET 212 -0.34005
-207 LYS 210 MET 212 -1.29428
-208 LYS 210 GLU 213 -0.48763
-209 LEU 211 GLU 213 -1.21211
-210 LEU 211 ILE 214 -0.64861
-211 MET 212 ILE 214 -1.27631
-212 MET 212 ALA 215 -0.54387
-213 GLU 213 ALA 215 -0.88878
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.61081
- 2 VAL 7 THR 29 -0.66557
- 3 PRO 9 LYS 27 -0.40251
- 4 LEU 10 ALA 26 -0.47485
- 5 LEU 10 GLY 56 -0.30452
- 6 SER 11 ILE 25 -0.72326
- 7 SER 11 GLN 55 -0.96717
- 8 LEU 12 THR 23 -0.44519
- 9 LEU 12 LEU 54 -0.59913
- 10 GLY 13 THR 22 -0.33126
- 11 GLY 13 VAL 53 -0.50999
- 12 ILE 14 MET 21 -0.37290
- 13 GLU 15 VAL 20 -0.86164
- 14 THR 16 GLY 18 -1.68190
- 15 VAL 20 ARG 60 -0.67458
- 16 ALA 26 ASN 28 -0.56529
- 17 PRO 32 ILE 91 -0.37535
- 18 THR 33 ASP 90 -0.49019
- 19 LYS 34 PHE 89 -0.43101
- 20 HIS 35 THR 88 -0.44739
- 21 SER 36 VAL 87 -0.47896
- 22 PHE 39 ARG 219 -0.89159
- 23 ALA 42 ARG 80 -0.34772
- 24 GLU 43 ASN 45 -0.58975
- 25 GLU 43 PRO 79 -0.90230
- 26 ASP 44 ALA 78 -0.31090
- 27 SER 47 GLY 74 -0.39750
- 28 ALA 48 LEU 72 -0.42919
- 29 VAL 49 THR 223 -0.81748
- 30 SER 50 PHE 70 -0.64591
- 31 ILE 51 GLN 69 -0.76600
- 32 HIS 52 GLY 68 -0.63687
- 33 VAL 53 SER 66 -0.99995
- 34 LEU 54 LYS 65 -0.60834
- 35 GLN 55 ASN 64 -0.30114
- 36 ARG 60 ALA 62 -1.04055
- 37 ALA 61 ASP 63 -0.86677
- 38 ILE 85 ALA 101 -0.59834
- 39 PHE 89 HIS 98 -0.43616
- 40 ASP 90 LEU 97 -0.67260
- 41 ILE 91 GLY 95 -0.46256
- 42 ASP 92 ASP 94 -0.99726
- 43 ILE 96 ILE 114 -0.33420
- 44 LEU 97 THR 113 -0.49735
- 45 HIS 98 ILE 112 -0.56251
- 46 VAL 99 LYS 111 -0.47634
- 47 SER 100 GLN 110 -0.49681
- 48 ALA 101 LYS 108 -0.35443
- 49 LYS 102 GLY 107 -0.62100
- 50 ASP 103 ASN 105 -0.70309
- 51 LYS 115 SER 117 -0.95004
- 52 LEU 120 GLU 124 -0.45782
- 53 ASN 121 ASP 123 -1.17674
- 54 ASN 121 GLU 124 -0.76836
- 55 GLU 122 GLU 124 -1.95152
- 56 GLU 122 ILE 125 -0.48441
- 57 ASP 123 ILE 125 -0.77680
- 58 ASP 123 GLN 126 -0.34113
- 59 GLU 124 GLN 126 -1.18448
- 60 GLU 124 LYS 127 -0.58851
- 61 ILE 125 LYS 127 -1.76514
- 62 ILE 125 MET 128 -0.45243
- 63 GLN 126 MET 128 -1.54525
- 64 GLN 126 VAL 129 -0.81462
- 65 LYS 127 VAL 129 -1.42368
- 66 LYS 127 ARG 130 -0.54520
- 67 MET 128 ARG 130 -0.84600
- 68 MET 128 ASP 131 -0.44779
- 69 VAL 129 ASP 131 -1.01880
- 70 ASP 131 GLU 133 -1.22207
- 71 ASP 131 ALA 134 -0.41803
- 72 ALA 132 ALA 134 -0.90956
- 73 ALA 132 ASN 135 -0.76213
- 74 GLU 133 ASN 135 -2.09176
- 75 ASN 135 GLU 137 -1.03801
- 76 ASN 135 ALA 138 -0.43528
- 77 ALA 136 ALA 138 -1.11994
- 78 ALA 136 ASP 139 -0.61624
- 79 GLU 137 ASP 139 -2.47587
- 80 GLU 137 ARG 140 -0.78273
- 81 ALA 138 ARG 140 -1.29322
- 82 ALA 138 LYS 141 -0.63129
- 83 ASP 139 LYS 141 -1.17156
- 84 ARG 140 PHE 142 -0.54628
- 85 ARG 140 GLU 143 -0.38232
- 86 LYS 141 GLU 143 -1.39698
- 87 LYS 141 GLU 144 -0.43275
- 88 PHE 142 GLU 144 -0.91297
- 89 PHE 142 LEU 145 -0.43853
- 90 GLU 143 LEU 145 -1.90635
- 91 GLU 143 VAL 146 -0.46066
- 92 GLU 144 VAL 146 -0.68192
- 93 GLU 144 GLN 147 -0.35020
- 94 LEU 145 GLN 147 -1.09834
- 95 VAL 146 THR 148 -0.58684
- 96 VAL 146 ARG 149 -0.37546
- 97 GLN 147 ARG 149 -1.07464
- 98 GLN 147 ASN 150 -0.46367
- 99 THR 148 ASN 150 -0.97492
-100 THR 148 GLN 151 -0.33420
-101 ARG 149 GLN 151 -1.90997
-102 ARG 149 GLY 152 -0.60616
-103 ASN 150 GLY 152 -1.08820
-104 ASN 150 ASP 153 -0.33775
-105 GLN 151 ASP 153 -1.11566
-106 GLN 151 HIS 154 -0.54094
-107 GLY 152 HIS 154 -2.05535
-108 GLY 152 LEU 155 -0.76586
-109 ASP 153 LEU 155 -1.22126
-110 ASP 153 LEU 156 -0.52844
-111 HIS 154 LEU 156 -1.01170
-112 HIS 154 HIS 157 -0.49444
-113 LEU 155 HIS 157 -0.91881
-114 LEU 155 SER 158 -0.52457
-115 LEU 156 SER 158 -1.05531
-116 LEU 156 THR 159 -0.57812
-117 HIS 157 THR 159 -0.98427
-118 SER 158 LYS 161 -0.33550
-119 THR 159 LYS 161 -1.13330
-120 THR 159 GLN 162 -0.31528
-121 ARG 160 GLN 162 -0.56282
-122 LYS 161 VAL 163 -1.39956
-123 LYS 161 GLU 164 -0.31302
-124 GLN 162 GLU 164 -0.54499
-125 VAL 163 GLU 165 -0.95107
-126 VAL 163 ALA 166 -0.45746
-127 GLU 164 ALA 166 -1.80334
-128 ALA 166 ASP 168 -1.05388
-129 ALA 166 LYS 169 -0.47907
-130 GLY 167 LYS 169 -0.72593
-131 PRO 171 ASP 173 -1.25817
-132 PRO 171 ASP 174 -0.62714
-133 ALA 172 ASP 174 -1.32314
-134 ALA 172 LYS 175 -0.45261
-135 ASP 173 LYS 175 -0.85431
-136 ASP 174 THR 176 -0.79658
-137 LYS 175 ALA 177 -0.77421
-138 LYS 175 ILE 178 -0.36779
-139 THR 176 ILE 178 -0.93502
-140 THR 176 GLU 179 -0.38433
-141 ALA 177 GLU 179 -0.99756
-142 ALA 177 SER 180 -0.58910
-143 ILE 178 SER 180 -1.53817
-144 ILE 178 ALA 181 -0.64897
-145 GLU 179 ALA 181 -1.00435
-146 GLU 179 LEU 182 -0.40032
-147 SER 180 LEU 182 -0.99421
-148 SER 180 THR 183 -0.38815
-149 ALA 181 THR 183 -1.05665
-150 ALA 181 ALA 184 -0.46092
-151 LEU 182 ALA 184 -1.15736
-152 LEU 182 LEU 185 -0.50304
-153 THR 183 LEU 185 -1.16742
-154 THR 183 GLU 186 -0.44171
-155 ALA 184 GLU 186 -1.14755
-156 ALA 184 THR 187 -0.53627
-157 LEU 185 THR 187 -1.24875
-158 LEU 185 ALA 188 -0.50480
-159 GLU 186 ALA 188 -1.02484
-160 GLU 186 LEU 189 -0.35860
-161 THR 187 LEU 189 -1.13446
-162 ALA 188 LYS 190 -0.78202
-163 ASP 193 ALA 195 -1.06491
-164 ASP 193 ALA 196 -0.40812
-165 LYS 194 ALA 196 -1.05898
-166 LYS 194 ILE 197 -0.59183
-167 ALA 195 ILE 197 -1.47476
-168 ALA 195 GLU 198 -0.82086
-169 ALA 196 GLU 198 -1.36118
-170 ALA 196 ALA 199 -0.34867
-171 ILE 197 ALA 199 -0.67471
-172 ILE 197 LYS 200 -0.32289
-173 GLU 198 LYS 200 -0.92079
-174 GLU 198 MET 201 -0.37264
-175 ALA 199 MET 201 -1.01488
-176 ALA 199 GLN 202 -0.55031
-177 LYS 200 GLN 202 -2.31641
-178 LYS 200 GLU 203 -0.67422
-179 MET 201 GLU 203 -1.13747
-180 MET 201 LEU 204 -0.48004
-181 GLN 202 LEU 204 -1.25866
-182 GLN 202 ALA 205 -0.60339
-183 GLU 203 ALA 205 -1.19792
-184 GLU 203 GLN 206 -0.38410
-185 LEU 204 GLN 206 -0.99609
-186 LEU 204 VAL 207 -0.43165
-187 ALA 205 VAL 207 -0.74127
-188 SER 208 LYS 210 -0.88916
-189 SER 208 LEU 211 -0.33193
-190 GLN 209 LEU 211 -0.76337
-191 GLN 209 MET 212 -0.34005
-192 LYS 210 MET 212 -1.29428
-193 LYS 210 GLU 213 -0.48763
-194 LEU 211 GLU 213 -1.21211
-195 LEU 211 ILE 214 -0.64861
-196 MET 212 ILE 214 -1.27631
-197 MET 212 ALA 215 -0.54387
-198 GLU 213 ALA 215 -0.88878
-Helix 1 121 132
-Helix 2 135 142
-Helix 3 145 160
-Helix 4 174 190
-Helix 5 193 208
-Helix 6 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 41 44 80 77
-antiparallel beta 6 49 52 70 67
-antiparallel beta 7 52 55 66 63
-antiparallel beta 8 95 100 114 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 42 45 81 78
- beta 50 53 71 68
- beta 53 56 67 64
- beta 96 101 115 110
- helix 122 133
- helix 136 143
- helix 146 161
- helix 175 191
- helix 194 209
- helix 210 216
- roznica 0.419595652074338 1
- roznica 0.417967321543386 1
- roznica 0.416335452125090 1
- roznica 0.414701982060185 1
- roznica 0.413068736035304 1
- roznica 0.411437431413035 1
- roznica 0.409809685252384 1
- roznica 0.408187021912126 1
- roznica 0.406570881020376 1
- roznica 0.404962625591451 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 ILE 51
- 40 ILE 14 HIS 52
- 41 GLU 15 MET 17
- 42 GLU 15 GLY 18
- 43 GLU 15 GLY 19
- 44 GLU 15 VAL 20
- 45 GLU 15 MET 21
- 46 GLU 15 LEU 221
- 47 THR 16 GLY 18
- 48 THR 16 GLY 19
- 49 THR 16 LEU 220
- 50 THR 16 LEU 221
- 51 MET 17 GLY 19
- 52 GLY 19 LYS 59
- 53 GLY 19 ARG 60
- 54 GLY 19 ALA 61
- 55 VAL 20 LYS 59
- 56 VAL 20 ARG 60
- 57 THR 23 ILE 25
- 58 ALA 26 ASN 28
- 59 LYS 27 THR 29
- 60 THR 30 PRO 32
- 61 ILE 31 ILE 91
- 62 ILE 31 ASP 92
- 63 PRO 32 ASP 90
- 64 PRO 32 ILE 91
- 65 THR 33 PHE 89
- 66 THR 33 ASP 90
- 67 LYS 34 THR 88
- 68 LYS 34 PHE 89
- 69 HIS 35 VAL 87
- 70 HIS 35 THR 88
- 71 SER 36 GLU 86
- 72 SER 36 VAL 87
- 73 GLN 37 GLU 86
- 74 VAL 38 ASN 218
- 75 PHE 39 PRO 83
- 76 PHE 39 GLN 84
- 77 PHE 39 ASN 218
- 78 PHE 39 ARG 219
- 79 PHE 39 LEU 220
- 80 SER 40 ALA 42
- 81 SER 40 ARG 80
- 82 SER 40 GLY 81
- 83 SER 40 MET 82
- 84 SER 40 PRO 83
- 85 SER 40 ARG 219
- 86 SER 40 LEU 220
- 87 THR 41 GLU 43
- 88 THR 41 ARG 80
- 89 THR 41 LEU 220
- 90 THR 41 LEU 221
- 91 ALA 42 PRO 79
- 92 ALA 42 ARG 80
- 93 GLU 43 ASN 45
- 94 GLU 43 PRO 79
- 95 GLU 43 ARG 80
- 96 ASP 44 GLN 46
- 97 ASP 44 PRO 77
- 98 ASP 44 ALA 78
- 99 ASP 44 PRO 79
-100 ASN 45 SER 47
-101 ASN 45 PRO 77
-102 GLN 46 ALA 48
-103 SER 47 ASP 73
-104 SER 47 GLY 74
-105 ALA 48 ASN 71
-106 ALA 48 LEU 72
-107 ALA 48 ASP 73
-108 ALA 48 THR 223
-109 VAL 49 PHE 70
-110 VAL 49 ASN 71
-111 VAL 49 LEU 222
-112 VAL 49 THR 223
-113 SER 50 GLN 69
-114 SER 50 PHE 70
-115 ILE 51 GLY 68
-116 ILE 51 GLN 69
-117 HIS 52 SER 66
-118 HIS 52 LEU 67
-119 HIS 52 GLY 68
-120 HIS 52 GLN 69
-121 VAL 53 LYS 65
-122 VAL 53 SER 66
-123 VAL 53 LEU 67
-124 LEU 54 ASN 64
-125 LEU 54 LYS 65
-126 LEU 54 SER 66
-127 GLN 55 ASN 64
-128 GLY 56 ARG 58
-129 GLU 57 LYS 59
-130 ARG 58 ARG 60
-131 LYS 59 ALA 61
-132 ARG 60 ALA 62
-133 ARG 60 ASP 63
-134 ALA 61 ASP 63
-135 ALA 62 ASN 64
-136 LYS 65 LEU 67
-137 SER 66 GLY 68
-138 ILE 75 PRO 77
-139 ALA 78 ARG 80
-140 PRO 79 GLY 81
-141 ARG 80 MET 82
-142 GLY 81 PRO 83
-143 ILE 85 ALA 101
-144 ILE 85 LYS 102
-145 GLU 86 SER 100
-146 GLU 86 ALA 101
-147 VAL 87 VAL 99
-148 VAL 87 SER 100
-149 THR 88 HIS 98
-150 THR 88 VAL 99
-151 PHE 89 LEU 97
-152 PHE 89 HIS 98
-153 ASP 90 ILE 96
-154 ASP 90 LEU 97
-155 ILE 91 ALA 93
-156 ILE 91 ASP 94
-157 ILE 91 GLY 95
-158 ILE 91 ILE 96
-159 ILE 91 LEU 97
-160 ASP 92 ASP 94
-161 ASP 92 GLY 95
-162 ALA 93 GLY 95
-163 GLY 95 LYS 115
-164 ILE 96 THR 113
-165 ILE 96 ILE 114
-166 ILE 96 LYS 115
-167 LEU 97 ILE 112
-168 LEU 97 THR 113
-169 HIS 98 LYS 111
-170 HIS 98 ILE 112
-171 HIS 98 THR 113
-172 VAL 99 GLN 110
-173 VAL 99 LYS 111
-174 SER 100 GLU 109
-175 SER 100 GLN 110
-176 ALA 101 LYS 108
-177 ALA 101 GLU 109
-178 LYS 102 LYS 104
-179 LYS 102 ASN 105
-180 LYS 102 SER 106
-181 LYS 102 GLY 107
-182 LYS 102 LYS 108
-183 ASP 103 ASN 105
-184 ASP 103 SER 106
-185 LYS 104 SER 106
-186 ASN 105 GLY 107
-187 SER 106 LYS 108
-188 ILE 114 ALA 116
-189 ILE 114 SER 117
-190 LYS 115 SER 117
-191 ALA 116 SER 118
-192 LEU 120 GLU 122
-193 LEU 120 ASP 123
-194 LEU 120 GLU 124
-195 ASN 121 ASP 123
-196 ASN 121 GLU 124
-197 ASN 121 ILE 125
-198 GLU 122 GLU 124
-199 GLU 122 ILE 125
-200 ASP 123 ILE 125
-201 ASP 123 GLN 126
-202 GLU 124 GLN 126
-203 GLU 124 LYS 127
-204 ILE 125 LYS 127
-205 ILE 125 MET 128
-206 GLN 126 MET 128
-207 GLN 126 VAL 129
-208 GLN 126 ARG 130
-209 LYS 127 VAL 129
-210 LYS 127 ARG 130
-211 LYS 127 ASP 131
-212 MET 128 ARG 130
-213 MET 128 ASP 131
-214 VAL 129 ASP 131
-215 VAL 129 ALA 132
-216 ARG 130 ALA 132
-217 ARG 130 GLU 133
-218 ASP 131 GLU 133
-219 ASP 131 ALA 134
-220 ASP 131 ASN 135
-221 ALA 132 ALA 134
-222 ALA 132 ASN 135
-223 GLU 133 ASN 135
-224 ALA 134 ALA 136
-225 ASN 135 GLU 137
-226 ASN 135 ALA 138
-227 ALA 136 ALA 138
-228 ALA 136 ASP 139
-229 ALA 136 ARG 140
-230 GLU 137 ASP 139
-231 GLU 137 ARG 140
-232 GLU 137 LYS 141
-233 ALA 138 ARG 140
-234 ALA 138 LYS 141
-235 ALA 138 PHE 142
-236 ASP 139 LYS 141
-237 ASP 139 PHE 142
-238 ASP 139 GLU 143
-239 ARG 140 PHE 142
-240 ARG 140 GLU 143
-241 LYS 141 GLU 143
-242 LYS 141 GLU 144
-243 PHE 142 GLU 144
-244 PHE 142 LEU 145
-245 GLU 143 LEU 145
-246 GLU 143 VAL 146
-247 GLU 144 VAL 146
-248 GLU 144 GLN 147
-249 LEU 145 GLN 147
-250 LEU 145 THR 148
-251 LEU 145 ARG 149
-252 VAL 146 THR 148
-253 VAL 146 ARG 149
-254 VAL 146 ASN 150
-255 GLN 147 ARG 149
-256 GLN 147 ASN 150
-257 THR 148 ASN 150
-258 THR 148 GLN 151
-259 ARG 149 GLN 151
-260 ARG 149 GLY 152
-261 ASN 150 GLY 152
-262 ASN 150 ASP 153
-263 GLN 151 ASP 153
-264 GLN 151 HIS 154
-265 GLN 151 LEU 155
-266 GLY 152 HIS 154
-267 GLY 152 LEU 155
-268 GLY 152 LEU 156
-269 ASP 153 LEU 155
-270 ASP 153 LEU 156
-271 ASP 153 HIS 157
-272 HIS 154 LEU 156
-273 HIS 154 HIS 157
-274 HIS 154 SER 158
-275 LEU 155 HIS 157
-276 LEU 155 SER 158
-277 LEU 155 THR 159
-278 LEU 156 SER 158
-279 LEU 156 THR 159
-280 HIS 157 THR 159
-281 HIS 157 ARG 160
-282 SER 158 ARG 160
-283 SER 158 LYS 161
-284 SER 158 GLN 162
-285 THR 159 LYS 161
-286 THR 159 GLN 162
-287 ARG 160 GLN 162
-288 ARG 160 VAL 163
-289 LYS 161 VAL 163
-290 LYS 161 GLU 164
-291 GLN 162 GLU 164
-292 GLN 162 GLU 165
-293 VAL 163 GLU 165
-294 VAL 163 ALA 166
-295 GLU 164 ALA 166
-296 GLU 165 GLY 167
-297 ALA 166 ASP 168
-298 ALA 166 LYS 169
-299 GLY 167 LYS 169
-300 ASP 168 LEU 170
-301 LEU 170 ALA 172
-302 LEU 170 ASP 173
-303 LEU 170 ASP 174
-304 PRO 171 ASP 173
-305 PRO 171 ASP 174
-306 PRO 171 LYS 175
-307 ALA 172 ASP 174
-308 ALA 172 LYS 175
-309 ASP 173 LYS 175
-310 ASP 173 THR 176
-311 ASP 174 THR 176
-312 ASP 174 ALA 177
-313 LYS 175 ALA 177
-314 LYS 175 ILE 178
-315 THR 176 ILE 178
-316 THR 176 GLU 179
-317 ALA 177 GLU 179
-318 ALA 177 SER 180
-319 ALA 177 ALA 181
-320 ILE 178 SER 180
-321 ILE 178 ALA 181
-322 ILE 178 LEU 182
-323 GLU 179 ALA 181
-324 GLU 179 LEU 182
-325 SER 180 LEU 182
-326 SER 180 THR 183
-327 ALA 181 THR 183
-328 ALA 181 ALA 184
-329 LEU 182 ALA 184
-330 LEU 182 LEU 185
-331 THR 183 LEU 185
-332 THR 183 GLU 186
-333 ALA 184 GLU 186
-334 ALA 184 THR 187
-335 ALA 184 ALA 188
-336 LEU 185 THR 187
-337 LEU 185 ALA 188
-338 GLU 186 ALA 188
-339 GLU 186 LEU 189
-340 THR 187 LEU 189
-341 THR 187 LYS 190
-342 ALA 188 LYS 190
-343 LEU 189 GLY 191
-344 GLY 191 ASP 193
-345 GLU 192 LYS 194
-346 ASP 193 ALA 195
-347 ASP 193 ALA 196
-348 ASP 193 ILE 197
-349 LYS 194 ALA 196
-350 LYS 194 ILE 197
-351 LYS 194 GLU 198
-352 ALA 195 ILE 197
-353 ALA 195 GLU 198
-354 ALA 195 ALA 199
-355 ALA 196 GLU 198
-356 ALA 196 ALA 199
-357 ILE 197 ALA 199
-358 ILE 197 LYS 200
-359 GLU 198 LYS 200
-360 GLU 198 MET 201
-361 ALA 199 MET 201
-362 ALA 199 GLN 202
-363 LYS 200 GLN 202
-364 LYS 200 GLU 203
-365 LYS 200 LEU 204
-366 MET 201 GLU 203
-367 MET 201 LEU 204
-368 MET 201 ALA 205
-369 GLN 202 LEU 204
-370 GLN 202 ALA 205
-371 GLU 203 ALA 205
-372 GLU 203 GLN 206
-373 LEU 204 GLN 206
-374 LEU 204 VAL 207
-375 ALA 205 VAL 207
-376 ALA 205 SER 208
-377 GLN 206 SER 208
-378 VAL 207 GLN 209
-379 SER 208 LYS 210
-380 SER 208 LEU 211
-381 GLN 209 LEU 211
-382 GLN 209 MET 212
-383 LYS 210 MET 212
-384 LYS 210 GLU 213
-385 LYS 210 ILE 214
-386 LEU 211 GLU 213
-387 LEU 211 ILE 214
-388 LEU 211 ALA 215
-389 MET 212 ILE 214
-390 MET 212 ALA 215
-391 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -212.486140914405
- VDW energy between peptide-group centers: -377.521546717623
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.61749
- 2 VAL 7 ASN 28 -0.64560
- 3 VAL 7 THR 29 -0.65783
- 4 THR 8 LYS 27 -0.30518
- 5 PRO 9 LYS 27 -0.40383
- 6 LEU 10 ALA 26 -0.46828
- 7 LEU 10 GLN 55 -0.50544
- 8 LEU 10 GLY 56 -0.30575
- 9 SER 11 ILE 25 -0.72327
- 10 SER 11 GLN 55 -0.96435
- 11 LEU 12 THR 23 -0.44811
- 12 LEU 12 LEU 24 -0.38176
- 13 LEU 12 LEU 54 -0.60960
- 14 GLY 13 THR 22 -0.33027
- 15 GLY 13 VAL 53 -0.51252
- 16 ILE 14 MET 21 -0.37061
- 17 GLU 15 GLY 19 -0.54687
- 18 GLU 15 VAL 20 -0.87415
- 19 THR 16 GLY 18 -1.65318
- 20 GLY 19 ARG 60 -0.66336
- 21 VAL 20 LYS 59 -0.47137
- 22 VAL 20 ARG 60 -0.67503
- 23 ALA 26 ASN 28 -0.56304
- 24 PRO 32 ILE 91 -0.37784
- 25 THR 33 ASP 90 -0.48949
- 26 LYS 34 THR 88 -0.32327
- 27 LYS 34 PHE 89 -0.43959
- 28 HIS 35 THR 88 -0.45339
- 29 SER 36 VAL 87 -0.47138
- 30 PHE 39 ARG 219 -0.89351
- 31 THR 41 ARG 80 -0.31649
- 32 ALA 42 ARG 80 -0.31926
- 33 GLU 43 ASN 45 -0.61132
- 34 GLU 43 PRO 79 -0.79732
- 35 ASP 44 ALA 78 -0.30947
- 36 SER 47 ASP 73 -0.32290
- 37 SER 47 GLY 74 -0.38844
- 38 ALA 48 LEU 72 -0.42297
- 39 VAL 49 THR 223 -0.80579
- 40 SER 50 PHE 70 -0.65516
- 41 ILE 51 GLN 69 -0.77798
- 42 HIS 52 GLY 68 -0.63993
- 43 VAL 53 SER 66 -0.99734
- 44 LEU 54 ASN 64 -0.35906
- 45 LEU 54 LYS 65 -0.60969
- 46 GLN 55 ASN 64 -0.30108
- 47 ARG 60 ALA 62 -1.02749
- 48 ALA 61 ASP 63 -0.86798
- 49 ILE 85 ALA 101 -0.58606
- 50 ILE 85 LYS 102 -0.32560
- 51 PHE 89 HIS 98 -0.43671
- 52 ASP 90 LEU 97 -0.67263
- 53 ILE 91 GLY 95 -0.46212
- 54 ILE 91 ILE 96 -0.43869
- 55 ASP 92 ASP 94 -0.98721
- 56 ILE 96 ILE 114 -0.33905
- 57 LEU 97 THR 113 -0.49778
- 58 HIS 98 ILE 112 -0.56402
- 59 VAL 99 LYS 111 -0.47500
- 60 SER 100 GLU 109 -0.42893
- 61 SER 100 GLN 110 -0.50371
- 62 ALA 101 LYS 108 -0.35505
- 63 LYS 102 GLY 107 -0.62415
- 64 LYS 102 LYS 108 -0.31435
- 65 ASP 103 ASN 105 -0.68460
- 66 LYS 115 SER 117 -0.93042
- 67 LEU 120 GLU 124 -0.44112
- 68 ASN 121 ASP 123 -1.14070
- 69 ASN 121 GLU 124 -0.68794
- 70 GLU 122 GLU 124 -1.73069
- 71 GLU 122 ILE 125 -0.47611
- 72 ASP 123 ILE 125 -0.83133
- 73 ASP 123 GLN 126 -0.36791
- 74 GLU 124 GLN 126 -1.29488
- 75 GLU 124 LYS 127 -0.59372
- 76 ILE 125 LYS 127 -1.67558
- 77 ILE 125 MET 128 -0.45236
- 78 GLN 126 MET 128 -1.46081
- 79 GLN 126 VAL 129 -0.78398
- 80 LYS 127 VAL 129 -1.53078
- 81 LYS 127 ARG 130 -0.56023
- 82 MET 128 ARG 130 -0.85695
- 83 MET 128 ASP 131 -0.44595
- 84 VAL 129 ASP 131 -1.00873
- 85 ASP 131 GLU 133 -1.31105
- 86 ASP 131 ALA 134 -0.43223
- 87 ALA 132 ALA 134 -0.92909
- 88 ALA 132 ASN 135 -0.69862
- 89 GLU 133 ASN 135 -1.78033
- 90 ASN 135 GLU 137 -1.11057
- 91 ASN 135 ALA 138 -0.45628
- 92 ALA 136 ALA 138 -1.12314
- 93 ALA 136 ASP 139 -0.60914
- 94 GLU 137 ASP 139 -2.25439
- 95 GLU 137 ARG 140 -0.74105
- 96 ALA 138 ARG 140 -1.31207
- 97 ALA 138 LYS 141 -0.62228
- 98 ASP 139 LYS 141 -1.15688
- 99 ASP 139 PHE 142 -0.31947
-100 ARG 140 PHE 142 -0.58334
-101 ARG 140 GLU 143 -0.40298
-102 LYS 141 GLU 143 -1.45206
-103 LYS 141 GLU 144 -0.43176
-104 PHE 142 GLU 144 -0.90303
-105 PHE 142 LEU 145 -0.43000
-106 GLU 143 LEU 145 -1.73544
-107 GLU 143 VAL 146 -0.44371
-108 GLU 144 VAL 146 -0.70626
-109 GLU 144 GLN 147 -0.35090
-110 LEU 145 GLN 147 -1.08181
-111 LEU 145 THR 148 -0.30793
-112 VAL 146 THR 148 -0.60754
-113 VAL 146 ARG 149 -0.39365
-114 GLN 147 ARG 149 -1.13268
-115 GLN 147 ASN 150 -0.47139
-116 THR 148 ASN 150 -0.97036
-117 THR 148 GLN 151 -0.33880
-118 ARG 149 GLN 151 -1.76108
-119 ARG 149 GLY 152 -0.57824
-120 ASN 150 GLY 152 -1.09482
-121 ASN 150 ASP 153 -0.34319
-122 GLN 151 ASP 153 -1.12689
-123 GLN 151 HIS 154 -0.54589
-124 GLY 152 HIS 154 -2.01439
-125 GLY 152 LEU 155 -0.76296
-126 ASP 153 LEU 155 -1.21763
-127 ASP 153 LEU 156 -0.52752
-128 HIS 154 LEU 156 -1.01988
-129 HIS 154 HIS 157 -0.50011
-130 LEU 155 HIS 157 -0.92330
-131 LEU 155 SER 158 -0.52362
-132 LEU 156 SER 158 -1.03937
-133 LEU 156 THR 159 -0.55898
-134 HIS 157 THR 159 -0.98577
-135 SER 158 ARG 160 -0.51277
-136 SER 158 LYS 161 -0.35723
-137 THR 159 LYS 161 -1.18247
-138 THR 159 GLN 162 -0.31733
-139 ARG 160 GLN 162 -0.57275
-140 LYS 161 VAL 163 -1.28923
-141 LYS 161 GLU 164 -0.31752
-142 GLN 162 GLU 164 -0.61391
-143 VAL 163 GLU 165 -1.01085
-144 VAL 163 ALA 166 -0.46437
-145 GLU 164 ALA 166 -1.67732
-146 ALA 166 ASP 168 -1.04564
-147 ALA 166 LYS 169 -0.47036
-148 GLY 167 LYS 169 -0.71325
-149 PRO 171 ASP 173 -1.24136
-150 PRO 171 ASP 174 -0.62598
-151 ALA 172 ASP 174 -1.33100
-152 ALA 172 LYS 175 -0.45582
-153 ASP 173 LYS 175 -0.85343
-154 ASP 174 THR 176 -0.79351
-155 LYS 175 ALA 177 -0.78179
-156 LYS 175 ILE 178 -0.37110
-157 THR 176 ILE 178 -0.92722
-158 THR 176 GLU 179 -0.38362
-159 ALA 177 GLU 179 -1.00678
-160 ALA 177 SER 180 -0.58096
-161 ILE 178 SER 180 -1.49605
-162 ILE 178 ALA 181 -0.64739
-163 GLU 179 ALA 181 -1.02173
-164 GLU 179 LEU 182 -0.40307
-165 SER 180 LEU 182 -0.99847
-166 SER 180 THR 183 -0.39061
-167 ALA 181 THR 183 -1.04775
-168 ALA 181 ALA 184 -0.45945
-169 LEU 182 ALA 184 -1.15875
-170 LEU 182 LEU 185 -0.50200
-171 THR 183 LEU 185 -1.15978
-172 THR 183 GLU 186 -0.43890
-173 ALA 184 GLU 186 -1.12877
-174 ALA 184 THR 187 -0.53965
-175 LEU 185 THR 187 -1.26239
-176 LEU 185 ALA 188 -0.50938
-177 GLU 186 ALA 188 -1.02337
-178 GLU 186 LEU 189 -0.35680
-179 THR 187 LEU 189 -1.12407
-180 ALA 188 LYS 190 -0.76450
-181 ASP 193 ALA 195 -1.06364
-182 ASP 193 ALA 196 -0.41203
-183 LYS 194 ALA 196 -1.07758
-184 LYS 194 ILE 197 -0.59274
-185 ALA 195 ILE 197 -1.45395
-186 ALA 195 GLU 198 -0.80637
-187 ALA 196 GLU 198 -1.34970
-188 ALA 196 ALA 199 -0.35087
-189 ILE 197 ALA 199 -0.68010
-190 ILE 197 LYS 200 -0.33412
-191 GLU 198 LYS 200 -0.97198
-192 GLU 198 MET 201 -0.37951
-193 ALA 199 MET 201 -0.98665
-194 ALA 199 GLN 202 -0.53730
-195 LYS 200 GLN 202 -2.19626
-196 LYS 200 GLU 203 -0.65323
-197 MET 201 GLU 203 -1.12972
-198 MET 201 LEU 204 -0.48440
-199 GLN 202 LEU 204 -1.27578
-200 GLN 202 ALA 205 -0.61595
-201 GLU 203 ALA 205 -1.21877
-202 GLU 203 GLN 206 -0.38407
-203 LEU 204 GLN 206 -0.98091
-204 LEU 204 VAL 207 -0.42951
-205 ALA 205 VAL 207 -0.74245
-206 SER 208 LYS 210 -0.88692
-207 SER 208 LEU 211 -0.33549
-208 GLN 209 LEU 211 -0.77403
-209 GLN 209 MET 212 -0.34256
-210 LYS 210 MET 212 -1.29012
-211 LYS 210 GLU 213 -0.48365
-212 LEU 211 GLU 213 -1.20124
-213 LEU 211 ILE 214 -0.64001
-214 MET 212 ILE 214 -1.26611
-215 MET 212 ALA 215 -0.54570
-216 GLU 213 ALA 215 -0.90496
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.61749
- 2 VAL 7 THR 29 -0.65783
- 3 PRO 9 LYS 27 -0.40383
- 4 LEU 10 ALA 26 -0.46828
- 5 LEU 10 GLY 56 -0.30575
- 6 SER 11 ILE 25 -0.72327
- 7 SER 11 GLN 55 -0.96435
- 8 LEU 12 THR 23 -0.44811
- 9 LEU 12 LEU 54 -0.60960
- 10 GLY 13 THR 22 -0.33027
- 11 GLY 13 VAL 53 -0.51252
- 12 ILE 14 MET 21 -0.37061
- 13 GLU 15 VAL 20 -0.87415
- 14 THR 16 GLY 18 -1.65318
- 15 VAL 20 ARG 60 -0.67503
- 16 ALA 26 ASN 28 -0.56304
- 17 PRO 32 ILE 91 -0.37784
- 18 THR 33 ASP 90 -0.48949
- 19 LYS 34 PHE 89 -0.43959
- 20 HIS 35 THR 88 -0.45339
- 21 SER 36 VAL 87 -0.47138
- 22 PHE 39 ARG 219 -0.89351
- 23 ALA 42 ARG 80 -0.31926
- 24 GLU 43 ASN 45 -0.61132
- 25 GLU 43 PRO 79 -0.79732
- 26 ASP 44 ALA 78 -0.30947
- 27 SER 47 GLY 74 -0.38844
- 28 ALA 48 LEU 72 -0.42297
- 29 VAL 49 THR 223 -0.80579
- 30 SER 50 PHE 70 -0.65516
- 31 ILE 51 GLN 69 -0.77798
- 32 HIS 52 GLY 68 -0.63993
- 33 VAL 53 SER 66 -0.99734
- 34 LEU 54 LYS 65 -0.60969
- 35 GLN 55 ASN 64 -0.30108
- 36 ARG 60 ALA 62 -1.02749
- 37 ALA 61 ASP 63 -0.86798
- 38 ILE 85 ALA 101 -0.58606
- 39 PHE 89 HIS 98 -0.43671
- 40 ASP 90 LEU 97 -0.67263
- 41 ILE 91 GLY 95 -0.46212
- 42 ASP 92 ASP 94 -0.98721
- 43 ILE 96 ILE 114 -0.33905
- 44 LEU 97 THR 113 -0.49778
- 45 HIS 98 ILE 112 -0.56402
- 46 VAL 99 LYS 111 -0.47500
- 47 SER 100 GLN 110 -0.50371
- 48 ALA 101 LYS 108 -0.35505
- 49 LYS 102 GLY 107 -0.62415
- 50 ASP 103 ASN 105 -0.68460
- 51 LYS 115 SER 117 -0.93042
- 52 LEU 120 GLU 124 -0.44112
- 53 ASN 121 ASP 123 -1.14070
- 54 ASN 121 GLU 124 -0.68794
- 55 GLU 122 GLU 124 -1.73069
- 56 GLU 122 ILE 125 -0.47611
- 57 ASP 123 ILE 125 -0.83133
- 58 ASP 123 GLN 126 -0.36791
- 59 GLU 124 GLN 126 -1.29488
- 60 GLU 124 LYS 127 -0.59372
- 61 ILE 125 LYS 127 -1.67558
- 62 ILE 125 MET 128 -0.45236
- 63 GLN 126 MET 128 -1.46081
- 64 GLN 126 VAL 129 -0.78398
- 65 LYS 127 VAL 129 -1.53078
- 66 LYS 127 ARG 130 -0.56023
- 67 MET 128 ARG 130 -0.85695
- 68 MET 128 ASP 131 -0.44595
- 69 VAL 129 ASP 131 -1.00873
- 70 ASP 131 GLU 133 -1.31105
- 71 ASP 131 ALA 134 -0.43223
- 72 ALA 132 ALA 134 -0.92909
- 73 ALA 132 ASN 135 -0.69862
- 74 GLU 133 ASN 135 -1.78033
- 75 ASN 135 GLU 137 -1.11057
- 76 ASN 135 ALA 138 -0.45628
- 77 ALA 136 ALA 138 -1.12314
- 78 ALA 136 ASP 139 -0.60914
- 79 GLU 137 ASP 139 -2.25439
- 80 GLU 137 ARG 140 -0.74105
- 81 ALA 138 ARG 140 -1.31207
- 82 ALA 138 LYS 141 -0.62228
- 83 ASP 139 LYS 141 -1.15688
- 84 ASP 139 PHE 142 -0.31947
- 85 ARG 140 PHE 142 -0.58334
- 86 ARG 140 GLU 143 -0.40298
- 87 LYS 141 GLU 143 -1.45206
- 88 LYS 141 GLU 144 -0.43176
- 89 PHE 142 GLU 144 -0.90303
- 90 PHE 142 LEU 145 -0.43000
- 91 GLU 143 LEU 145 -1.73544
- 92 GLU 143 VAL 146 -0.44371
- 93 GLU 144 VAL 146 -0.70626
- 94 GLU 144 GLN 147 -0.35090
- 95 LEU 145 GLN 147 -1.08181
- 96 LEU 145 THR 148 -0.30793
- 97 VAL 146 THR 148 -0.60754
- 98 VAL 146 ARG 149 -0.39365
- 99 GLN 147 ARG 149 -1.13268
-100 GLN 147 ASN 150 -0.47139
-101 THR 148 ASN 150 -0.97036
-102 THR 148 GLN 151 -0.33880
-103 ARG 149 GLN 151 -1.76108
-104 ARG 149 GLY 152 -0.57824
-105 ASN 150 GLY 152 -1.09482
-106 ASN 150 ASP 153 -0.34319
-107 GLN 151 ASP 153 -1.12689
-108 GLN 151 HIS 154 -0.54589
-109 GLY 152 HIS 154 -2.01439
-110 GLY 152 LEU 155 -0.76296
-111 ASP 153 LEU 155 -1.21763
-112 ASP 153 LEU 156 -0.52752
-113 HIS 154 LEU 156 -1.01988
-114 HIS 154 HIS 157 -0.50011
-115 LEU 155 HIS 157 -0.92330
-116 LEU 155 SER 158 -0.52362
-117 LEU 156 SER 158 -1.03937
-118 LEU 156 THR 159 -0.55898
-119 HIS 157 THR 159 -0.98577
-120 SER 158 ARG 160 -0.51277
-121 SER 158 LYS 161 -0.35723
-122 THR 159 LYS 161 -1.18247
-123 THR 159 GLN 162 -0.31733
-124 ARG 160 GLN 162 -0.57275
-125 LYS 161 VAL 163 -1.28923
-126 LYS 161 GLU 164 -0.31752
-127 GLN 162 GLU 164 -0.61391
-128 VAL 163 GLU 165 -1.01085
-129 VAL 163 ALA 166 -0.46437
-130 GLU 164 ALA 166 -1.67732
-131 ALA 166 ASP 168 -1.04564
-132 ALA 166 LYS 169 -0.47036
-133 GLY 167 LYS 169 -0.71325
-134 PRO 171 ASP 173 -1.24136
-135 PRO 171 ASP 174 -0.62598
-136 ALA 172 ASP 174 -1.33100
-137 ALA 172 LYS 175 -0.45582
-138 ASP 173 LYS 175 -0.85343
-139 ASP 174 THR 176 -0.79351
-140 LYS 175 ALA 177 -0.78179
-141 LYS 175 ILE 178 -0.37110
-142 THR 176 ILE 178 -0.92722
-143 THR 176 GLU 179 -0.38362
-144 ALA 177 GLU 179 -1.00678
-145 ALA 177 SER 180 -0.58096
-146 ILE 178 SER 180 -1.49605
-147 ILE 178 ALA 181 -0.64739
-148 GLU 179 ALA 181 -1.02173
-149 GLU 179 LEU 182 -0.40307
-150 SER 180 LEU 182 -0.99847
-151 SER 180 THR 183 -0.39061
-152 ALA 181 THR 183 -1.04775
-153 ALA 181 ALA 184 -0.45945
-154 LEU 182 ALA 184 -1.15875
-155 LEU 182 LEU 185 -0.50200
-156 THR 183 LEU 185 -1.15978
-157 THR 183 GLU 186 -0.43890
-158 ALA 184 GLU 186 -1.12877
-159 ALA 184 THR 187 -0.53965
-160 LEU 185 THR 187 -1.26239
-161 LEU 185 ALA 188 -0.50938
-162 GLU 186 ALA 188 -1.02337
-163 GLU 186 LEU 189 -0.35680
-164 THR 187 LEU 189 -1.12407
-165 ALA 188 LYS 190 -0.76450
-166 ASP 193 ALA 195 -1.06364
-167 ASP 193 ALA 196 -0.41203
-168 LYS 194 ALA 196 -1.07758
-169 LYS 194 ILE 197 -0.59274
-170 ALA 195 ILE 197 -1.45395
-171 ALA 195 GLU 198 -0.80637
-172 ALA 196 GLU 198 -1.34970
-173 ALA 196 ALA 199 -0.35087
-174 ILE 197 ALA 199 -0.68010
-175 ILE 197 LYS 200 -0.33412
-176 GLU 198 LYS 200 -0.97198
-177 GLU 198 MET 201 -0.37951
-178 ALA 199 MET 201 -0.98665
-179 ALA 199 GLN 202 -0.53730
-180 LYS 200 GLN 202 -2.19626
-181 LYS 200 GLU 203 -0.65323
-182 MET 201 GLU 203 -1.12972
-183 MET 201 LEU 204 -0.48440
-184 GLN 202 LEU 204 -1.27578
-185 GLN 202 ALA 205 -0.61595
-186 GLU 203 ALA 205 -1.21877
-187 GLU 203 GLN 206 -0.38407
-188 LEU 204 GLN 206 -0.98091
-189 LEU 204 VAL 207 -0.42951
-190 ALA 205 VAL 207 -0.74245
-191 SER 208 LYS 210 -0.88692
-192 SER 208 LEU 211 -0.33549
-193 GLN 209 LEU 211 -0.77403
-194 GLN 209 MET 212 -0.34256
-195 LYS 210 MET 212 -1.29012
-196 LYS 210 GLU 213 -0.48365
-197 LEU 211 GLU 213 -1.20124
-198 LEU 211 ILE 214 -0.64001
-199 MET 212 ILE 214 -1.26611
-200 MET 212 ALA 215 -0.54570
-201 GLU 213 ALA 215 -0.90496
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 174 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 41 44 80 77
-antiparallel beta 6 49 52 70 67
-antiparallel beta 7 52 55 66 63
-antiparallel beta 8 95 100 114 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 42 45 81 78
- beta 50 53 71 68
- beta 53 56 67 64
- beta 96 101 115 110
- helix 122 133
- helix 136 161
- helix 175 191
- helix 194 209
- helix 210 216
- roznica 0.403363666127310 1
- roznica 0.401775120127502 1
- roznica 0.400198168614864 1
- roznica 0.398633946651535 1
- roznica 0.397083549865753 1
- roznica 0.395548040297779 1
- roznica 0.394028451473659 1
- roznica 0.392525792637051 1
- roznica 0.391041052083812 1
- roznica 0.389575199533596 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 ILE 51
- 40 ILE 14 HIS 52
- 41 GLU 15 MET 17
- 42 GLU 15 GLY 18
- 43 GLU 15 GLY 19
- 44 GLU 15 VAL 20
- 45 GLU 15 MET 21
- 46 GLU 15 LEU 221
- 47 THR 16 GLY 18
- 48 THR 16 GLY 19
- 49 THR 16 LEU 220
- 50 THR 16 LEU 221
- 51 MET 17 GLY 19
- 52 GLY 19 LYS 59
- 53 GLY 19 ARG 60
- 54 GLY 19 ALA 61
- 55 VAL 20 LYS 59
- 56 VAL 20 ARG 60
- 57 THR 23 ILE 25
- 58 ALA 26 ASN 28
- 59 LYS 27 THR 29
- 60 THR 30 PRO 32
- 61 ILE 31 ILE 91
- 62 ILE 31 ASP 92
- 63 PRO 32 ASP 90
- 64 PRO 32 ILE 91
- 65 THR 33 PHE 89
- 66 THR 33 ASP 90
- 67 LYS 34 THR 88
- 68 LYS 34 PHE 89
- 69 HIS 35 VAL 87
- 70 HIS 35 THR 88
- 71 SER 36 GLU 86
- 72 SER 36 VAL 87
- 73 GLN 37 GLU 86
- 74 VAL 38 ASN 218
- 75 PHE 39 PRO 83
- 76 PHE 39 GLN 84
- 77 PHE 39 ASN 218
- 78 PHE 39 ARG 219
- 79 PHE 39 LEU 220
- 80 SER 40 ALA 42
- 81 SER 40 ARG 80
- 82 SER 40 GLY 81
- 83 SER 40 MET 82
- 84 SER 40 PRO 83
- 85 SER 40 ARG 219
- 86 SER 40 LEU 220
- 87 THR 41 GLU 43
- 88 THR 41 ARG 80
- 89 THR 41 LEU 220
- 90 THR 41 LEU 221
- 91 ALA 42 ARG 80
- 92 GLU 43 ASN 45
- 93 GLU 43 PRO 79
- 94 GLU 43 ARG 80
- 95 ASP 44 GLN 46
- 96 ASP 44 PRO 77
- 97 ASP 44 ALA 78
- 98 ASP 44 PRO 79
- 99 ASN 45 SER 47
-100 ASN 45 PRO 77
-101 GLN 46 ALA 48
-102 SER 47 ASP 73
-103 SER 47 GLY 74
-104 ALA 48 ASN 71
-105 ALA 48 LEU 72
-106 ALA 48 ASP 73
-107 ALA 48 THR 223
-108 VAL 49 PHE 70
-109 VAL 49 ASN 71
-110 VAL 49 LEU 222
-111 VAL 49 THR 223
-112 SER 50 GLN 69
-113 SER 50 PHE 70
-114 ILE 51 GLY 68
-115 ILE 51 GLN 69
-116 HIS 52 SER 66
-117 HIS 52 LEU 67
-118 HIS 52 GLY 68
-119 HIS 52 GLN 69
-120 VAL 53 LYS 65
-121 VAL 53 SER 66
-122 VAL 53 LEU 67
-123 LEU 54 ASN 64
-124 LEU 54 LYS 65
-125 LEU 54 SER 66
-126 GLN 55 ASN 64
-127 GLY 56 ARG 58
-128 GLU 57 LYS 59
-129 ARG 58 ARG 60
-130 LYS 59 ALA 61
-131 ARG 60 ALA 62
-132 ARG 60 ASP 63
-133 ALA 61 ASP 63
-134 ALA 62 ASN 64
-135 LYS 65 LEU 67
-136 SER 66 GLY 68
-137 ILE 75 PRO 77
-138 ALA 78 ARG 80
-139 PRO 79 GLY 81
-140 ARG 80 MET 82
-141 GLY 81 PRO 83
-142 ILE 85 ALA 101
-143 ILE 85 LYS 102
-144 GLU 86 SER 100
-145 GLU 86 ALA 101
-146 VAL 87 VAL 99
-147 VAL 87 SER 100
-148 THR 88 HIS 98
-149 THR 88 VAL 99
-150 PHE 89 LEU 97
-151 PHE 89 HIS 98
-152 ASP 90 ILE 96
-153 ASP 90 LEU 97
-154 ILE 91 ALA 93
-155 ILE 91 ASP 94
-156 ILE 91 GLY 95
-157 ILE 91 ILE 96
-158 ILE 91 LEU 97
-159 ASP 92 ASP 94
-160 ASP 92 GLY 95
-161 ALA 93 GLY 95
-162 ASP 94 ILE 96
-163 GLY 95 LYS 115
-164 ILE 96 THR 113
-165 ILE 96 ILE 114
-166 ILE 96 LYS 115
-167 LEU 97 ILE 112
-168 LEU 97 THR 113
-169 HIS 98 LYS 111
-170 HIS 98 ILE 112
-171 HIS 98 THR 113
-172 VAL 99 GLN 110
-173 VAL 99 LYS 111
-174 SER 100 GLU 109
-175 SER 100 GLN 110
-176 ALA 101 LYS 108
-177 ALA 101 GLU 109
-178 LYS 102 LYS 104
-179 LYS 102 ASN 105
-180 LYS 102 SER 106
-181 LYS 102 GLY 107
-182 LYS 102 LYS 108
-183 ASP 103 ASN 105
-184 ASP 103 SER 106
-185 LYS 104 SER 106
-186 ASN 105 GLY 107
-187 SER 106 LYS 108
-188 ILE 114 ALA 116
-189 ILE 114 SER 117
-190 LYS 115 SER 117
-191 ALA 116 SER 118
-192 LEU 120 GLU 122
-193 LEU 120 ASP 123
-194 LEU 120 GLU 124
-195 ASN 121 ASP 123
-196 ASN 121 GLU 124
-197 ASN 121 ILE 125
-198 GLU 122 GLU 124
-199 GLU 122 ILE 125
-200 ASP 123 ILE 125
-201 ASP 123 GLN 126
-202 GLU 124 GLN 126
-203 GLU 124 LYS 127
-204 ILE 125 LYS 127
-205 ILE 125 MET 128
-206 GLN 126 MET 128
-207 GLN 126 VAL 129
-208 GLN 126 ARG 130
-209 LYS 127 VAL 129
-210 LYS 127 ARG 130
-211 LYS 127 ASP 131
-212 MET 128 ARG 130
-213 MET 128 ASP 131
-214 VAL 129 ASP 131
-215 VAL 129 ALA 132
-216 ARG 130 ALA 132
-217 ARG 130 GLU 133
-218 ASP 131 GLU 133
-219 ASP 131 ALA 134
-220 ASP 131 ASN 135
-221 ALA 132 ALA 134
-222 ALA 132 ASN 135
-223 GLU 133 ASN 135
-224 ALA 134 ALA 136
-225 ASN 135 GLU 137
-226 ASN 135 ALA 138
-227 ALA 136 ALA 138
-228 ALA 136 ASP 139
-229 GLU 137 ASP 139
-230 GLU 137 ARG 140
-231 GLU 137 LYS 141
-232 ALA 138 ARG 140
-233 ALA 138 LYS 141
-234 ALA 138 PHE 142
-235 ASP 139 LYS 141
-236 ASP 139 PHE 142
-237 ASP 139 GLU 143
-238 ARG 140 PHE 142
-239 ARG 140 GLU 143
-240 LYS 141 GLU 143
-241 LYS 141 GLU 144
-242 PHE 142 GLU 144
-243 PHE 142 LEU 145
-244 GLU 143 LEU 145
-245 GLU 143 VAL 146
-246 GLU 144 VAL 146
-247 GLU 144 GLN 147
-248 LEU 145 GLN 147
-249 LEU 145 THR 148
-250 LEU 145 ARG 149
-251 VAL 146 THR 148
-252 VAL 146 ARG 149
-253 VAL 146 ASN 150
-254 GLN 147 ARG 149
-255 GLN 147 ASN 150
-256 THR 148 ASN 150
-257 THR 148 GLN 151
-258 ARG 149 GLN 151
-259 ARG 149 GLY 152
-260 ASN 150 GLY 152
-261 ASN 150 ASP 153
-262 GLN 151 ASP 153
-263 GLN 151 HIS 154
-264 GLN 151 LEU 155
-265 GLY 152 HIS 154
-266 GLY 152 LEU 155
-267 GLY 152 LEU 156
-268 ASP 153 LEU 155
-269 ASP 153 LEU 156
-270 ASP 153 HIS 157
-271 HIS 154 LEU 156
-272 HIS 154 HIS 157
-273 HIS 154 SER 158
-274 LEU 155 HIS 157
-275 LEU 155 SER 158
-276 LEU 155 THR 159
-277 LEU 156 SER 158
-278 LEU 156 THR 159
-279 HIS 157 THR 159
-280 HIS 157 ARG 160
-281 SER 158 ARG 160
-282 SER 158 LYS 161
-283 SER 158 GLN 162
-284 THR 159 LYS 161
-285 THR 159 GLN 162
-286 ARG 160 GLN 162
-287 ARG 160 VAL 163
-288 LYS 161 VAL 163
-289 LYS 161 GLU 164
-290 GLN 162 GLU 164
-291 GLN 162 GLU 165
-292 VAL 163 GLU 165
-293 VAL 163 ALA 166
-294 GLU 164 ALA 166
-295 GLU 165 GLY 167
-296 ALA 166 ASP 168
-297 ALA 166 LYS 169
-298 GLY 167 LYS 169
-299 ASP 168 LEU 170
-300 LEU 170 ALA 172
-301 LEU 170 ASP 173
-302 LEU 170 ASP 174
-303 PRO 171 ASP 173
-304 PRO 171 ASP 174
-305 PRO 171 LYS 175
-306 ALA 172 ASP 174
-307 ALA 172 LYS 175
-308 ASP 173 LYS 175
-309 ASP 173 THR 176
-310 ASP 174 THR 176
-311 ASP 174 ALA 177
-312 LYS 175 ALA 177
-313 LYS 175 ILE 178
-314 THR 176 ILE 178
-315 THR 176 GLU 179
-316 ALA 177 GLU 179
-317 ALA 177 SER 180
-318 ALA 177 ALA 181
-319 ILE 178 SER 180
-320 ILE 178 ALA 181
-321 ILE 178 LEU 182
-322 GLU 179 ALA 181
-323 GLU 179 LEU 182
-324 SER 180 LEU 182
-325 SER 180 THR 183
-326 ALA 181 THR 183
-327 ALA 181 ALA 184
-328 LEU 182 ALA 184
-329 LEU 182 LEU 185
-330 THR 183 LEU 185
-331 THR 183 GLU 186
-332 ALA 184 GLU 186
-333 ALA 184 THR 187
-334 ALA 184 ALA 188
-335 LEU 185 THR 187
-336 LEU 185 ALA 188
-337 GLU 186 ALA 188
-338 GLU 186 LEU 189
-339 THR 187 LEU 189
-340 THR 187 LYS 190
-341 ALA 188 LYS 190
-342 LEU 189 GLY 191
-343 GLY 191 ASP 193
-344 GLU 192 LYS 194
-345 ASP 193 ALA 195
-346 ASP 193 ALA 196
-347 ASP 193 ILE 197
-348 LYS 194 ALA 196
-349 LYS 194 ILE 197
-350 LYS 194 GLU 198
-351 ALA 195 ILE 197
-352 ALA 195 GLU 198
-353 ALA 195 ALA 199
-354 ALA 196 GLU 198
-355 ALA 196 ALA 199
-356 ILE 197 ALA 199
-357 ILE 197 LYS 200
-358 GLU 198 LYS 200
-359 GLU 198 MET 201
-360 ALA 199 MET 201
-361 ALA 199 GLN 202
-362 LYS 200 GLN 202
-363 LYS 200 GLU 203
-364 LYS 200 LEU 204
-365 MET 201 GLU 203
-366 MET 201 LEU 204
-367 MET 201 ALA 205
-368 GLN 202 LEU 204
-369 GLN 202 ALA 205
-370 GLU 203 ALA 205
-371 GLU 203 GLN 206
-372 LEU 204 GLN 206
-373 LEU 204 VAL 207
-374 ALA 205 VAL 207
-375 ALA 205 SER 208
-376 GLN 206 SER 208
-377 VAL 207 GLN 209
-378 SER 208 LYS 210
-379 SER 208 LEU 211
-380 GLN 209 LEU 211
-381 GLN 209 MET 212
-382 LYS 210 MET 212
-383 LYS 210 GLU 213
-384 LYS 210 ILE 214
-385 LEU 211 GLU 213
-386 LEU 211 ILE 214
-387 LEU 211 ALA 215
-388 MET 212 ILE 214
-389 MET 212 ALA 215
-390 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -211.498790790596
- VDW energy between peptide-group centers: -384.680727026618
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.62044
- 2 VAL 7 ASN 28 -0.65144
- 3 VAL 7 THR 29 -0.64918
- 4 THR 8 LYS 27 -0.30714
- 5 PRO 9 LYS 27 -0.40593
- 6 LEU 10 ALA 26 -0.46130
- 7 LEU 10 GLN 55 -0.50331
- 8 LEU 10 GLY 56 -0.30718
- 9 SER 11 ILE 25 -0.72408
- 10 SER 11 GLN 55 -0.96243
- 11 LEU 12 THR 23 -0.45195
- 12 LEU 12 LEU 24 -0.38148
- 13 LEU 12 LEU 54 -0.61913
- 14 GLY 13 THR 22 -0.32964
- 15 GLY 13 VAL 53 -0.51776
- 16 ILE 14 MET 21 -0.36982
- 17 GLU 15 GLY 19 -0.54472
- 18 GLU 15 VAL 20 -0.88616
- 19 THR 16 GLY 18 -1.60999
- 20 GLY 19 ARG 60 -0.66664
- 21 VAL 20 LYS 59 -0.46206
- 22 VAL 20 ARG 60 -0.67182
- 23 ALA 26 ASN 28 -0.55600
- 24 PRO 32 ILE 91 -0.38045
- 25 THR 33 ASP 90 -0.48764
- 26 LYS 34 THR 88 -0.32635
- 27 LYS 34 PHE 89 -0.44875
- 28 HIS 35 THR 88 -0.45995
- 29 SER 36 VAL 87 -0.46347
- 30 PHE 39 ARG 219 -0.89367
- 31 THR 41 ARG 80 -0.31778
- 32 GLU 43 ASN 45 -0.63746
- 33 GLU 43 PRO 79 -0.69656
- 34 ASP 44 ALA 78 -0.30784
- 35 SER 47 ASP 73 -0.32307
- 36 SER 47 GLY 74 -0.37773
- 37 ALA 48 LEU 72 -0.41695
- 38 VAL 49 THR 223 -0.79448
- 39 SER 50 PHE 70 -0.66716
- 40 ILE 51 GLN 69 -0.79457
- 41 HIS 52 GLY 68 -0.64230
- 42 VAL 53 SER 66 -0.99210
- 43 LEU 54 ASN 64 -0.35964
- 44 LEU 54 LYS 65 -0.60885
- 45 GLN 55 ASN 64 -0.30092
- 46 ARG 60 ALA 62 -1.01204
- 47 ALA 61 ASP 63 -0.86733
- 48 ILE 85 ALA 101 -0.57755
- 49 ILE 85 LYS 102 -0.31715
- 50 PHE 89 HIS 98 -0.43485
- 51 ASP 90 LEU 97 -0.67382
- 52 ILE 91 GLY 95 -0.46255
- 53 ILE 91 ILE 96 -0.43735
- 54 ASP 92 ASP 94 -0.97807
- 55 ILE 96 ILE 114 -0.34345
- 56 LEU 97 THR 113 -0.50001
- 57 HIS 98 ILE 112 -0.56248
- 58 VAL 99 LYS 111 -0.47513
- 59 SER 100 GLU 109 -0.42068
- 60 SER 100 GLN 110 -0.50699
- 61 ALA 101 LYS 108 -0.35678
- 62 LYS 102 GLY 107 -0.62788
- 63 LYS 102 LYS 108 -0.31161
- 64 ASP 103 ASN 105 -0.67300
- 65 LYS 115 SER 117 -0.91401
- 66 LEU 120 GLU 124 -0.42390
- 67 ASN 121 ASP 123 -1.10095
- 68 ASN 121 GLU 124 -0.61302
- 69 GLU 122 GLU 124 -1.52494
- 70 GLU 122 ILE 125 -0.46854
- 71 ASP 123 ILE 125 -0.89853
- 72 ASP 123 GLN 126 -0.39868
- 73 GLU 124 GLN 126 -1.41081
- 74 GLU 124 LYS 127 -0.60092
- 75 ILE 125 LYS 127 -1.58006
- 76 ILE 125 MET 128 -0.44583
- 77 GLN 126 MET 128 -1.36118
- 78 GLN 126 VAL 129 -0.74611
- 79 LYS 127 VAL 129 -1.61957
- 80 LYS 127 ARG 130 -0.57169
- 81 MET 128 ARG 130 -0.86433
- 82 MET 128 ASP 131 -0.44535
- 83 VAL 129 ASP 131 -0.99638
- 84 ASP 131 GLU 133 -1.38682
- 85 ASP 131 ALA 134 -0.44427
- 86 ALA 132 ALA 134 -0.94195
- 87 ALA 132 ASN 135 -0.63729
- 88 GLU 133 ASN 135 -1.51548
- 89 ASN 135 GLU 137 -1.18145
- 90 ASN 135 ALA 138 -0.47762
- 91 ALA 136 ALA 138 -1.12044
- 92 ALA 136 ASP 139 -0.59677
- 93 GLU 137 ASP 139 -2.05086
- 94 GLU 137 ARG 140 -0.69833
- 95 ALA 138 ARG 140 -1.32984
- 96 ALA 138 LYS 141 -0.61357
- 97 ASP 139 LYS 141 -1.14389
- 98 ASP 139 PHE 142 -0.34378
- 99 ARG 140 PHE 142 -0.62927
-100 ARG 140 GLU 143 -0.42484
-101 LYS 141 GLU 143 -1.49860
-102 LYS 141 GLU 144 -0.42901
-103 PHE 142 GLU 144 -0.88574
-104 PHE 142 LEU 145 -0.41781
-105 GLU 143 LEU 145 -1.58027
-106 GLU 143 VAL 146 -0.42666
-107 GLU 144 VAL 146 -0.73214
-108 GLU 144 GLN 147 -0.35209
-109 LEU 145 GLN 147 -1.06775
-110 LEU 145 THR 148 -0.32747
-111 VAL 146 THR 148 -0.63354
-112 VAL 146 ARG 149 -0.41343
-113 GLN 147 ARG 149 -1.18590
-114 GLN 147 ASN 150 -0.47775
-115 THR 148 ASN 150 -0.96242
-116 THR 148 GLN 151 -0.34176
-117 ARG 149 GLN 151 -1.61680
-118 ARG 149 GLY 152 -0.54922
-119 ASN 150 GLY 152 -1.09921
-120 ASN 150 ASP 153 -0.34894
-121 GLN 151 ASP 153 -1.14190
-122 GLN 151 HIS 154 -0.55120
-123 GLY 152 HIS 154 -1.97922
-124 GLY 152 LEU 155 -0.75999
-125 ASP 153 LEU 155 -1.21352
-126 ASP 153 LEU 156 -0.52718
-127 HIS 154 LEU 156 -1.03114
-128 HIS 154 HIS 157 -0.50673
-129 LEU 155 HIS 157 -0.92882
-130 LEU 155 SER 158 -0.52203
-131 LEU 156 SER 158 -1.02173
-132 LEU 156 THR 159 -0.53903
-133 HIS 157 THR 159 -0.98414
-134 SER 158 ARG 160 -0.54840
-135 SER 158 LYS 161 -0.37924
-136 THR 159 LYS 161 -1.22456
-137 THR 159 GLN 162 -0.31769
-138 ARG 160 GLN 162 -0.57665
-139 LYS 161 VAL 163 -1.20200
-140 LYS 161 GLU 164 -0.32426
-141 GLN 162 GLU 164 -0.68934
-142 VAL 163 GLU 165 -1.07392
-143 VAL 163 ALA 166 -0.46960
-144 GLU 164 ALA 166 -1.53141
-145 ALA 166 ASP 168 -1.04170
-146 ALA 166 LYS 169 -0.46465
-147 GLY 167 LYS 169 -0.70277
-148 PRO 171 ASP 173 -1.22075
-149 PRO 171 ASP 174 -0.62501
-150 ALA 172 ASP 174 -1.34482
-151 ALA 172 LYS 175 -0.46046
-152 ASP 173 LYS 175 -0.85404
-153 ASP 174 THR 176 -0.78865
-154 LYS 175 ALA 177 -0.79133
-155 LYS 175 ILE 178 -0.37521
-156 THR 176 ILE 178 -0.92558
-157 THR 176 GLU 179 -0.38281
-158 ALA 177 GLU 179 -1.01393
-159 ALA 177 SER 180 -0.57231
-160 ILE 178 SER 180 -1.45835
-161 ILE 178 ALA 181 -0.64436
-162 GLU 179 ALA 181 -1.03930
-163 GLU 179 LEU 182 -0.40633
-164 SER 180 LEU 182 -1.00202
-165 SER 180 THR 183 -0.39391
-166 ALA 181 THR 183 -1.04291
-167 ALA 181 ALA 184 -0.45833
-168 LEU 182 ALA 184 -1.15703
-169 LEU 182 LEU 185 -0.50060
-170 THR 183 LEU 185 -1.15168
-171 THR 183 GLU 186 -0.43603
-172 ALA 184 GLU 186 -1.11283
-173 ALA 184 THR 187 -0.54403
-174 LEU 185 THR 187 -1.27828
-175 LEU 185 ALA 188 -0.51434
-176 GLU 186 ALA 188 -1.02073
-177 GLU 186 LEU 189 -0.35441
-178 THR 187 LEU 189 -1.11294
-179 ALA 188 LYS 190 -0.74671
-180 ASP 193 ALA 195 -1.06323
-181 ASP 193 ALA 196 -0.41604
-182 LYS 194 ALA 196 -1.09788
-183 LYS 194 ILE 197 -0.59269
-184 ALA 195 ILE 197 -1.43186
-185 ALA 195 GLU 198 -0.79224
-186 ALA 196 GLU 198 -1.33724
-187 ALA 196 ALA 199 -0.35406
-188 ILE 197 ALA 199 -0.69028
-189 ILE 197 LYS 200 -0.34621
-190 GLU 198 LYS 200 -1.02043
-191 GLU 198 MET 201 -0.38640
-192 ALA 199 MET 201 -0.96507
-193 ALA 199 GLN 202 -0.52250
-194 LYS 200 GLN 202 -2.08875
-195 LYS 200 GLU 203 -0.63323
-196 MET 201 GLU 203 -1.12370
-197 MET 201 LEU 204 -0.48958
-198 GLN 202 LEU 204 -1.30126
-199 GLN 202 ALA 205 -0.62894
-200 GLU 203 ALA 205 -1.23574
-201 GLU 203 GLN 206 -0.38348
-202 LEU 204 GLN 206 -0.96549
-203 LEU 204 VAL 207 -0.42531
-204 ALA 205 VAL 207 -0.74392
-205 SER 208 LYS 210 -0.88520
-206 SER 208 LEU 211 -0.33965
-207 GLN 209 LEU 211 -0.78439
-208 GLN 209 MET 212 -0.34511
-209 LYS 210 MET 212 -1.28059
-210 LYS 210 GLU 213 -0.47924
-211 LEU 211 GLU 213 -1.19020
-212 LEU 211 ILE 214 -0.63081
-213 MET 212 ILE 214 -1.24936
-214 MET 212 ALA 215 -0.54704
-215 GLU 213 ALA 215 -0.92289
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.62044
- 2 VAL 7 ASN 28 -0.65144
- 3 PRO 9 LYS 27 -0.40593
- 4 LEU 10 ALA 26 -0.46130
- 5 LEU 10 GLY 56 -0.30718
- 6 SER 11 ILE 25 -0.72408
- 7 SER 11 GLN 55 -0.96243
- 8 LEU 12 THR 23 -0.45195
- 9 LEU 12 LEU 54 -0.61913
- 10 GLY 13 THR 22 -0.32964
- 11 GLY 13 VAL 53 -0.51776
- 12 ILE 14 MET 21 -0.36982
- 13 GLU 15 VAL 20 -0.88616
- 14 THR 16 GLY 18 -1.60999
- 15 VAL 20 ARG 60 -0.67182
- 16 ALA 26 ASN 28 -0.55600
- 17 PRO 32 ILE 91 -0.38045
- 18 THR 33 ASP 90 -0.48764
- 19 LYS 34 PHE 89 -0.44875
- 20 HIS 35 THR 88 -0.45995
- 21 SER 36 VAL 87 -0.46347
- 22 PHE 39 ARG 219 -0.89367
- 23 THR 41 ARG 80 -0.31778
- 24 GLU 43 ASN 45 -0.63746
- 25 GLU 43 PRO 79 -0.69656
- 26 ASP 44 ALA 78 -0.30784
- 27 SER 47 GLY 74 -0.37773
- 28 ALA 48 LEU 72 -0.41695
- 29 VAL 49 THR 223 -0.79448
- 30 SER 50 PHE 70 -0.66716
- 31 ILE 51 GLN 69 -0.79457
- 32 HIS 52 GLY 68 -0.64230
- 33 VAL 53 SER 66 -0.99210
- 34 LEU 54 LYS 65 -0.60885
- 35 GLN 55 ASN 64 -0.30092
- 36 ARG 60 ALA 62 -1.01204
- 37 ALA 61 ASP 63 -0.86733
- 38 ILE 85 ALA 101 -0.57755
- 39 PHE 89 HIS 98 -0.43485
- 40 ASP 90 LEU 97 -0.67382
- 41 ILE 91 GLY 95 -0.46255
- 42 ASP 92 ASP 94 -0.97807
- 43 ILE 96 ILE 114 -0.34345
- 44 LEU 97 THR 113 -0.50001
- 45 HIS 98 ILE 112 -0.56248
- 46 VAL 99 LYS 111 -0.47513
- 47 SER 100 GLN 110 -0.50699
- 48 ALA 101 LYS 108 -0.35678
- 49 LYS 102 GLY 107 -0.62788
- 50 ASP 103 ASN 105 -0.67300
- 51 LYS 115 SER 117 -0.91401
- 52 LEU 120 GLU 124 -0.42390
- 53 ASN 121 ASP 123 -1.10095
- 54 ASN 121 GLU 124 -0.61302
- 55 GLU 122 GLU 124 -1.52494
- 56 GLU 122 ILE 125 -0.46854
- 57 ASP 123 ILE 125 -0.89853
- 58 ASP 123 GLN 126 -0.39868
- 59 GLU 124 GLN 126 -1.41081
- 60 GLU 124 LYS 127 -0.60092
- 61 ILE 125 LYS 127 -1.58006
- 62 ILE 125 MET 128 -0.44583
- 63 GLN 126 MET 128 -1.36118
- 64 GLN 126 VAL 129 -0.74611
- 65 LYS 127 VAL 129 -1.61957
- 66 LYS 127 ARG 130 -0.57169
- 67 MET 128 ARG 130 -0.86433
- 68 MET 128 ASP 131 -0.44535
- 69 VAL 129 ASP 131 -0.99638
- 70 ASP 131 GLU 133 -1.38682
- 71 ASP 131 ALA 134 -0.44427
- 72 ALA 132 ALA 134 -0.94195
- 73 ALA 132 ASN 135 -0.63729
- 74 GLU 133 ASN 135 -1.51548
- 75 ASN 135 GLU 137 -1.18145
- 76 ASN 135 ALA 138 -0.47762
- 77 ALA 136 ALA 138 -1.12044
- 78 ALA 136 ASP 139 -0.59677
- 79 GLU 137 ASP 139 -2.05086
- 80 GLU 137 ARG 140 -0.69833
- 81 ALA 138 ARG 140 -1.32984
- 82 ALA 138 LYS 141 -0.61357
- 83 ASP 139 LYS 141 -1.14389
- 84 ASP 139 PHE 142 -0.34378
- 85 ARG 140 PHE 142 -0.62927
- 86 ARG 140 GLU 143 -0.42484
- 87 LYS 141 GLU 143 -1.49860
- 88 LYS 141 GLU 144 -0.42901
- 89 PHE 142 GLU 144 -0.88574
- 90 PHE 142 LEU 145 -0.41781
- 91 GLU 143 LEU 145 -1.58027
- 92 GLU 143 VAL 146 -0.42666
- 93 GLU 144 VAL 146 -0.73214
- 94 GLU 144 GLN 147 -0.35209
- 95 LEU 145 GLN 147 -1.06775
- 96 LEU 145 THR 148 -0.32747
- 97 VAL 146 THR 148 -0.63354
- 98 VAL 146 ARG 149 -0.41343
- 99 GLN 147 ARG 149 -1.18590
-100 GLN 147 ASN 150 -0.47775
-101 THR 148 ASN 150 -0.96242
-102 THR 148 GLN 151 -0.34176
-103 ARG 149 GLN 151 -1.61680
-104 ARG 149 GLY 152 -0.54922
-105 ASN 150 GLY 152 -1.09921
-106 ASN 150 ASP 153 -0.34894
-107 GLN 151 ASP 153 -1.14190
-108 GLN 151 HIS 154 -0.55120
-109 GLY 152 HIS 154 -1.97922
-110 GLY 152 LEU 155 -0.75999
-111 ASP 153 LEU 155 -1.21352
-112 ASP 153 LEU 156 -0.52718
-113 HIS 154 LEU 156 -1.03114
-114 HIS 154 HIS 157 -0.50673
-115 LEU 155 HIS 157 -0.92882
-116 LEU 155 SER 158 -0.52203
-117 LEU 156 SER 158 -1.02173
-118 LEU 156 THR 159 -0.53903
-119 HIS 157 THR 159 -0.98414
-120 SER 158 ARG 160 -0.54840
-121 SER 158 LYS 161 -0.37924
-122 THR 159 LYS 161 -1.22456
-123 THR 159 GLN 162 -0.31769
-124 ARG 160 GLN 162 -0.57665
-125 LYS 161 VAL 163 -1.20200
-126 LYS 161 GLU 164 -0.32426
-127 GLN 162 GLU 164 -0.68934
-128 VAL 163 GLU 165 -1.07392
-129 VAL 163 ALA 166 -0.46960
-130 GLU 164 ALA 166 -1.53141
-131 ALA 166 ASP 168 -1.04170
-132 ALA 166 LYS 169 -0.46465
-133 GLY 167 LYS 169 -0.70277
-134 PRO 171 ASP 173 -1.22075
-135 PRO 171 ASP 174 -0.62501
-136 ALA 172 ASP 174 -1.34482
-137 ALA 172 LYS 175 -0.46046
-138 ASP 173 LYS 175 -0.85404
-139 ASP 174 THR 176 -0.78865
-140 LYS 175 ALA 177 -0.79133
-141 LYS 175 ILE 178 -0.37521
-142 THR 176 ILE 178 -0.92558
-143 THR 176 GLU 179 -0.38281
-144 ALA 177 GLU 179 -1.01393
-145 ALA 177 SER 180 -0.57231
-146 ILE 178 SER 180 -1.45835
-147 ILE 178 ALA 181 -0.64436
-148 GLU 179 ALA 181 -1.03930
-149 GLU 179 LEU 182 -0.40633
-150 SER 180 LEU 182 -1.00202
-151 SER 180 THR 183 -0.39391
-152 ALA 181 THR 183 -1.04291
-153 ALA 181 ALA 184 -0.45833
-154 LEU 182 ALA 184 -1.15703
-155 LEU 182 LEU 185 -0.50060
-156 THR 183 LEU 185 -1.15168
-157 THR 183 GLU 186 -0.43603
-158 ALA 184 GLU 186 -1.11283
-159 ALA 184 THR 187 -0.54403
-160 LEU 185 THR 187 -1.27828
-161 LEU 185 ALA 188 -0.51434
-162 GLU 186 ALA 188 -1.02073
-163 GLU 186 LEU 189 -0.35441
-164 THR 187 LEU 189 -1.11294
-165 ALA 188 LYS 190 -0.74671
-166 ASP 193 ALA 195 -1.06323
-167 ASP 193 ALA 196 -0.41604
-168 LYS 194 ALA 196 -1.09788
-169 LYS 194 ILE 197 -0.59269
-170 ALA 195 ILE 197 -1.43186
-171 ALA 195 GLU 198 -0.79224
-172 ALA 196 GLU 198 -1.33724
-173 ALA 196 ALA 199 -0.35406
-174 ILE 197 ALA 199 -0.69028
-175 ILE 197 LYS 200 -0.34621
-176 GLU 198 LYS 200 -1.02043
-177 GLU 198 MET 201 -0.38640
-178 ALA 199 MET 201 -0.96507
-179 ALA 199 GLN 202 -0.52250
-180 LYS 200 GLN 202 -2.08875
-181 LYS 200 GLU 203 -0.63323
-182 MET 201 GLU 203 -1.12370
-183 MET 201 LEU 204 -0.48958
-184 GLN 202 LEU 204 -1.30126
-185 GLN 202 ALA 205 -0.62894
-186 GLU 203 ALA 205 -1.23574
-187 GLU 203 GLN 206 -0.38348
-188 LEU 204 GLN 206 -0.96549
-189 LEU 204 VAL 207 -0.42531
-190 ALA 205 VAL 207 -0.74392
-191 SER 208 LYS 210 -0.88520
-192 SER 208 LEU 211 -0.33965
-193 GLN 209 LEU 211 -0.78439
-194 GLN 209 MET 212 -0.34511
-195 LYS 210 MET 212 -1.28059
-196 LYS 210 GLU 213 -0.47924
-197 LEU 211 GLU 213 -1.19020
-198 LEU 211 ILE 214 -0.63081
-199 MET 212 ILE 214 -1.24936
-200 MET 212 ALA 215 -0.54704
-201 GLU 213 ALA 215 -0.92289
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 174 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 95 100 114 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 96 101 115 110
- helix 122 133
- helix 136 161
- helix 175 191
- helix 194 209
- helix 210 216
- roznica 0.388129584590647 1
- roznica 0.386704743606567 1
- roznica 0.385301594819138 1
- roznica 0.383921038165748 1
- roznica 0.382563953205442 1
- roznica 0.381231196284502 1
- roznica 0.379923596989315 1
- roznica 0.378641954011065 1
- roznica 0.377387030487953 1
- roznica 0.376159549006564 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 ILE 51
- 40 ILE 14 HIS 52
- 41 GLU 15 MET 17
- 42 GLU 15 GLY 18
- 43 GLU 15 GLY 19
- 44 GLU 15 VAL 20
- 45 GLU 15 MET 21
- 46 GLU 15 LEU 221
- 47 THR 16 GLY 18
- 48 THR 16 GLY 19
- 49 THR 16 LEU 220
- 50 THR 16 LEU 221
- 51 MET 17 GLY 19
- 52 GLY 19 LYS 59
- 53 GLY 19 ARG 60
- 54 GLY 19 ALA 61
- 55 VAL 20 LYS 59
- 56 VAL 20 ARG 60
- 57 THR 23 ILE 25
- 58 ALA 26 ASN 28
- 59 LYS 27 THR 29
- 60 THR 30 PRO 32
- 61 ILE 31 ILE 91
- 62 ILE 31 ASP 92
- 63 PRO 32 ASP 90
- 64 PRO 32 ILE 91
- 65 THR 33 PHE 89
- 66 THR 33 ASP 90
- 67 LYS 34 THR 88
- 68 LYS 34 PHE 89
- 69 HIS 35 VAL 87
- 70 HIS 35 THR 88
- 71 SER 36 GLU 86
- 72 SER 36 VAL 87
- 73 GLN 37 GLU 86
- 74 VAL 38 ASN 218
- 75 PHE 39 PRO 83
- 76 PHE 39 GLN 84
- 77 PHE 39 ASN 218
- 78 PHE 39 ARG 219
- 79 PHE 39 LEU 220
- 80 SER 40 ALA 42
- 81 SER 40 ARG 80
- 82 SER 40 GLY 81
- 83 SER 40 MET 82
- 84 SER 40 PRO 83
- 85 SER 40 ARG 219
- 86 SER 40 LEU 220
- 87 THR 41 GLU 43
- 88 THR 41 ARG 80
- 89 THR 41 LEU 220
- 90 THR 41 LEU 221
- 91 ALA 42 ARG 80
- 92 GLU 43 ASN 45
- 93 GLU 43 PRO 79
- 94 GLU 43 ARG 80
- 95 ASP 44 GLN 46
- 96 ASP 44 PRO 77
- 97 ASP 44 ALA 78
- 98 ASP 44 PRO 79
- 99 ASN 45 SER 47
-100 ASN 45 PRO 77
-101 GLN 46 ALA 48
-102 SER 47 ASP 73
-103 SER 47 GLY 74
-104 ALA 48 ASN 71
-105 ALA 48 LEU 72
-106 ALA 48 ASP 73
-107 ALA 48 THR 223
-108 VAL 49 PHE 70
-109 VAL 49 ASN 71
-110 VAL 49 LEU 222
-111 VAL 49 THR 223
-112 SER 50 GLN 69
-113 SER 50 PHE 70
-114 ILE 51 GLY 68
-115 ILE 51 GLN 69
-116 HIS 52 SER 66
-117 HIS 52 LEU 67
-118 HIS 52 GLY 68
-119 HIS 52 GLN 69
-120 VAL 53 LYS 65
-121 VAL 53 SER 66
-122 VAL 53 LEU 67
-123 LEU 54 ASN 64
-124 LEU 54 LYS 65
-125 LEU 54 SER 66
-126 GLN 55 ASN 64
-127 GLY 56 ARG 58
-128 GLU 57 LYS 59
-129 ARG 58 ARG 60
-130 LYS 59 ALA 61
-131 ARG 60 ALA 62
-132 ARG 60 ASP 63
-133 ALA 61 ASP 63
-134 ALA 62 ASN 64
-135 LYS 65 LEU 67
-136 SER 66 GLY 68
-137 ILE 75 PRO 77
-138 ALA 78 ARG 80
-139 PRO 79 GLY 81
-140 ARG 80 MET 82
-141 GLY 81 PRO 83
-142 ILE 85 ALA 101
-143 ILE 85 LYS 102
-144 GLU 86 SER 100
-145 GLU 86 ALA 101
-146 VAL 87 VAL 99
-147 VAL 87 SER 100
-148 THR 88 HIS 98
-149 THR 88 VAL 99
-150 PHE 89 LEU 97
-151 PHE 89 HIS 98
-152 ASP 90 ILE 96
-153 ASP 90 LEU 97
-154 ILE 91 ALA 93
-155 ILE 91 ASP 94
-156 ILE 91 GLY 95
-157 ILE 91 ILE 96
-158 ILE 91 LEU 97
-159 ASP 92 ASP 94
-160 ASP 92 GLY 95
-161 ALA 93 GLY 95
-162 ASP 94 ILE 96
-163 GLY 95 LYS 115
-164 ILE 96 THR 113
-165 ILE 96 ILE 114
-166 ILE 96 LYS 115
-167 LEU 97 ILE 112
-168 LEU 97 THR 113
-169 HIS 98 LYS 111
-170 HIS 98 ILE 112
-171 HIS 98 THR 113
-172 VAL 99 GLN 110
-173 VAL 99 LYS 111
-174 SER 100 GLU 109
-175 SER 100 GLN 110
-176 ALA 101 LYS 108
-177 ALA 101 GLU 109
-178 LYS 102 LYS 104
-179 LYS 102 ASN 105
-180 LYS 102 SER 106
-181 LYS 102 GLY 107
-182 LYS 102 LYS 108
-183 ASP 103 ASN 105
-184 ASP 103 SER 106
-185 LYS 104 SER 106
-186 ASN 105 GLY 107
-187 SER 106 LYS 108
-188 ILE 114 ALA 116
-189 ILE 114 SER 117
-190 LYS 115 SER 117
-191 ALA 116 SER 118
-192 LEU 120 GLU 122
-193 LEU 120 ASP 123
-194 LEU 120 GLU 124
-195 ASN 121 ASP 123
-196 ASN 121 GLU 124
-197 ASN 121 ILE 125
-198 GLU 122 GLU 124
-199 GLU 122 ILE 125
-200 ASP 123 ILE 125
-201 ASP 123 GLN 126
-202 GLU 124 GLN 126
-203 GLU 124 LYS 127
-204 ILE 125 LYS 127
-205 ILE 125 MET 128
-206 GLN 126 MET 128
-207 GLN 126 VAL 129
-208 GLN 126 ARG 130
-209 LYS 127 VAL 129
-210 LYS 127 ARG 130
-211 LYS 127 ASP 131
-212 MET 128 ARG 130
-213 MET 128 ASP 131
-214 VAL 129 ASP 131
-215 VAL 129 ALA 132
-216 ARG 130 ALA 132
-217 ARG 130 GLU 133
-218 ASP 131 GLU 133
-219 ASP 131 ALA 134
-220 ASP 131 ASN 135
-221 ALA 132 ALA 134
-222 ALA 132 ASN 135
-223 GLU 133 ASN 135
-224 ALA 134 ALA 136
-225 ASN 135 GLU 137
-226 ASN 135 ALA 138
-227 ASN 135 ASP 139
-228 ALA 136 ALA 138
-229 ALA 136 ASP 139
-230 GLU 137 ASP 139
-231 GLU 137 ARG 140
-232 GLU 137 LYS 141
-233 ALA 138 ARG 140
-234 ALA 138 LYS 141
-235 ALA 138 PHE 142
-236 ASP 139 LYS 141
-237 ASP 139 PHE 142
-238 ASP 139 GLU 143
-239 ARG 140 PHE 142
-240 ARG 140 GLU 143
-241 LYS 141 GLU 143
-242 LYS 141 GLU 144
-243 PHE 142 GLU 144
-244 PHE 142 LEU 145
-245 GLU 143 LEU 145
-246 GLU 143 VAL 146
-247 GLU 144 VAL 146
-248 GLU 144 GLN 147
-249 LEU 145 GLN 147
-250 LEU 145 THR 148
-251 LEU 145 ARG 149
-252 VAL 146 THR 148
-253 VAL 146 ARG 149
-254 VAL 146 ASN 150
-255 GLN 147 ARG 149
-256 GLN 147 ASN 150
-257 THR 148 ASN 150
-258 THR 148 GLN 151
-259 ARG 149 GLN 151
-260 ARG 149 GLY 152
-261 ASN 150 GLY 152
-262 ASN 150 ASP 153
-263 GLN 151 ASP 153
-264 GLN 151 HIS 154
-265 GLN 151 LEU 155
-266 GLY 152 HIS 154
-267 GLY 152 LEU 155
-268 GLY 152 LEU 156
-269 ASP 153 LEU 155
-270 ASP 153 LEU 156
-271 ASP 153 HIS 157
-272 HIS 154 LEU 156
-273 HIS 154 HIS 157
-274 HIS 154 SER 158
-275 LEU 155 HIS 157
-276 LEU 155 SER 158
-277 LEU 155 THR 159
-278 LEU 156 SER 158
-279 LEU 156 THR 159
-280 HIS 157 THR 159
-281 HIS 157 ARG 160
-282 SER 158 ARG 160
-283 SER 158 LYS 161
-284 SER 158 GLN 162
-285 THR 159 LYS 161
-286 THR 159 GLN 162
-287 ARG 160 GLN 162
-288 ARG 160 VAL 163
-289 LYS 161 VAL 163
-290 LYS 161 GLU 164
-291 GLN 162 GLU 164
-292 GLN 162 GLU 165
-293 VAL 163 GLU 165
-294 VAL 163 ALA 166
-295 GLU 164 ALA 166
-296 GLU 165 GLY 167
-297 ALA 166 ASP 168
-298 ALA 166 LYS 169
-299 GLY 167 LYS 169
-300 ASP 168 LEU 170
-301 LEU 170 ALA 172
-302 LEU 170 ASP 173
-303 LEU 170 ASP 174
-304 PRO 171 ASP 173
-305 PRO 171 ASP 174
-306 PRO 171 LYS 175
-307 ALA 172 ASP 174
-308 ALA 172 LYS 175
-309 ASP 173 LYS 175
-310 ASP 173 THR 176
-311 ASP 174 THR 176
-312 ASP 174 ALA 177
-313 LYS 175 ALA 177
-314 LYS 175 ILE 178
-315 THR 176 ILE 178
-316 THR 176 GLU 179
-317 ALA 177 GLU 179
-318 ALA 177 SER 180
-319 ALA 177 ALA 181
-320 ILE 178 SER 180
-321 ILE 178 ALA 181
-322 ILE 178 LEU 182
-323 GLU 179 ALA 181
-324 GLU 179 LEU 182
-325 SER 180 LEU 182
-326 SER 180 THR 183
-327 ALA 181 THR 183
-328 ALA 181 ALA 184
-329 LEU 182 ALA 184
-330 LEU 182 LEU 185
-331 THR 183 LEU 185
-332 THR 183 GLU 186
-333 ALA 184 GLU 186
-334 ALA 184 THR 187
-335 ALA 184 ALA 188
-336 LEU 185 THR 187
-337 LEU 185 ALA 188
-338 GLU 186 ALA 188
-339 GLU 186 LEU 189
-340 THR 187 LEU 189
-341 THR 187 LYS 190
-342 ALA 188 LYS 190
-343 LEU 189 GLY 191
-344 GLY 191 ASP 193
-345 GLU 192 LYS 194
-346 ASP 193 ALA 195
-347 ASP 193 ALA 196
-348 LYS 194 ALA 196
-349 LYS 194 ILE 197
-350 LYS 194 GLU 198
-351 ALA 195 ILE 197
-352 ALA 195 GLU 198
-353 ALA 195 ALA 199
-354 ALA 196 GLU 198
-355 ALA 196 ALA 199
-356 ILE 197 ALA 199
-357 ILE 197 LYS 200
-358 GLU 198 LYS 200
-359 GLU 198 MET 201
-360 ALA 199 MET 201
-361 ALA 199 GLN 202
-362 LYS 200 GLN 202
-363 LYS 200 GLU 203
-364 LYS 200 LEU 204
-365 MET 201 GLU 203
-366 MET 201 LEU 204
-367 MET 201 ALA 205
-368 GLN 202 LEU 204
-369 GLN 202 ALA 205
-370 GLU 203 ALA 205
-371 GLU 203 GLN 206
-372 LEU 204 GLN 206
-373 LEU 204 VAL 207
-374 ALA 205 VAL 207
-375 ALA 205 SER 208
-376 GLN 206 SER 208
-377 VAL 207 GLN 209
-378 SER 208 LYS 210
-379 SER 208 LEU 211
-380 GLN 209 LEU 211
-381 GLN 209 MET 212
-382 LYS 210 MET 212
-383 LYS 210 GLU 213
-384 LYS 210 ILE 214
-385 LEU 211 GLU 213
-386 LEU 211 ILE 214
-387 LEU 211 ALA 215
-388 MET 212 ILE 214
-389 MET 212 ALA 215
-390 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -210.634496590577
- VDW energy between peptide-group centers: -389.625138627510
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.61933
- 2 VAL 7 ASN 28 -0.65826
- 3 VAL 7 THR 29 -0.64084
- 4 THR 8 LYS 27 -0.30861
- 5 PRO 9 LYS 27 -0.40838
- 6 LEU 10 ALA 26 -0.45442
- 7 LEU 10 GLN 55 -0.50132
- 8 LEU 10 GLY 56 -0.30862
- 9 SER 11 ILE 25 -0.72440
- 10 SER 11 GLN 55 -0.96131
- 11 LEU 12 THR 23 -0.45645
- 12 LEU 12 LEU 24 -0.38066
- 13 LEU 12 LEU 54 -0.62718
- 14 GLY 13 THR 22 -0.33041
- 15 GLY 13 VAL 53 -0.52565
- 16 ILE 14 MET 21 -0.37078
- 17 GLU 15 GLY 19 -0.54057
- 18 GLU 15 VAL 20 -0.89706
- 19 THR 16 GLY 18 -1.55380
- 20 GLY 19 ARG 60 -0.66581
- 21 VAL 20 LYS 59 -0.45176
- 22 VAL 20 ARG 60 -0.66440
- 23 ALA 26 ASN 28 -0.54496
- 24 PRO 32 ILE 91 -0.38219
- 25 THR 33 ASP 90 -0.48524
- 26 LYS 34 THR 88 -0.32951
- 27 LYS 34 PHE 89 -0.45777
- 28 HIS 35 THR 88 -0.46622
- 29 SER 36 VAL 87 -0.45557
- 30 PHE 39 ARG 219 -0.89303
- 31 THR 41 ARG 80 -0.31836
- 32 GLU 43 ASN 45 -0.66637
- 33 GLU 43 PRO 79 -0.61004
- 34 ASP 44 ALA 78 -0.30634
- 35 SER 47 ASP 73 -0.32426
- 36 SER 47 GLY 74 -0.36621
- 37 ALA 48 LEU 72 -0.41195
- 38 VAL 49 THR 223 -0.78505
- 39 SER 50 PHE 70 -0.68112
- 40 ILE 51 GLN 69 -0.81510
- 41 HIS 52 GLY 68 -0.64326
- 42 VAL 53 SER 66 -0.98447
- 43 LEU 54 ASN 64 -0.36062
- 44 LEU 54 LYS 65 -0.60598
- 45 GLN 55 ASN 64 -0.30073
- 46 ARG 60 ALA 62 -0.99679
- 47 ALA 61 ASP 63 -0.86584
- 48 ILE 85 ALA 101 -0.57343
- 49 ILE 85 LYS 102 -0.30873
- 50 PHE 89 HIS 98 -0.43083
- 51 ASP 90 LEU 97 -0.67602
- 52 ILE 91 GLY 95 -0.46441
- 53 ILE 91 ILE 96 -0.43539
- 54 ASP 92 ASP 94 -0.97072
- 55 ILE 96 ILE 114 -0.34714
- 56 LEU 97 THR 113 -0.50382
- 57 HIS 98 ILE 112 -0.55864
- 58 VAL 99 LYS 111 -0.47686
- 59 SER 100 GLU 109 -0.41563
- 60 SER 100 GLN 110 -0.50673
- 61 ALA 101 LYS 108 -0.35950
- 62 LYS 102 GLY 107 -0.63089
- 63 LYS 102 LYS 108 -0.30873
- 64 ASP 103 ASN 105 -0.66837
- 65 LYS 115 SER 117 -0.90217
- 66 LEU 120 GLU 124 -0.40775
- 67 ASN 121 ASP 123 -1.05890
- 68 ASN 121 GLU 124 -0.54963
- 69 GLU 122 GLU 124 -1.34996
- 70 GLU 122 ILE 125 -0.46260
- 71 ASP 123 ILE 125 -0.97532
- 72 ASP 123 GLN 126 -0.43101
- 73 GLU 124 GLN 126 -1.51657
- 74 GLU 124 LYS 127 -0.61126
- 75 ILE 125 LYS 127 -1.48757
- 76 ILE 125 MET 128 -0.43420
- 77 GLN 126 MET 128 -1.25792
- 78 GLN 126 VAL 129 -0.70379
- 79 LYS 127 VAL 129 -1.66189
- 80 LYS 127 ARG 130 -0.57659
- 81 MET 128 ARG 130 -0.86766
- 82 MET 128 ASP 131 -0.44609
- 83 VAL 129 ASP 131 -0.98384
- 84 ARG 130 ALA 132 -0.51057
- 85 ASP 131 GLU 133 -1.43632
- 86 ASP 131 ALA 134 -0.45281
- 87 ALA 132 ALA 134 -0.94719
- 88 ALA 132 ASN 135 -0.58429
- 89 GLU 133 ASN 135 -1.31315
- 90 ASN 135 GLU 137 -1.23900
- 91 ASN 135 ALA 138 -0.49630
- 92 ALA 136 ALA 138 -1.11222
- 93 ALA 136 ASP 139 -0.58076
- 94 GLU 137 ASP 139 -1.87702
- 95 GLU 137 ARG 140 -0.65847
- 96 ALA 138 ARG 140 -1.34613
- 97 ALA 138 LYS 141 -0.60638
- 98 ASP 139 LYS 141 -1.13537
- 99 ASP 139 PHE 142 -0.37091
-100 ARG 140 PHE 142 -0.68083
-101 ARG 140 GLU 143 -0.44555
-102 LYS 141 GLU 143 -1.52878
-103 LYS 141 GLU 144 -0.42439
-104 PHE 142 GLU 144 -0.86174
-105 PHE 142 LEU 145 -0.40362
-106 GLU 143 LEU 145 -1.45169
-107 GLU 143 VAL 146 -0.41109
-108 GLU 144 VAL 146 -0.75772
-109 GLU 144 GLN 147 -0.35379
-110 LEU 145 GLN 147 -1.05741
-111 LEU 145 THR 148 -0.34880
-112 VAL 146 THR 148 -0.66479
-113 VAL 146 ARG 149 -0.43321
-114 GLN 147 ARG 149 -1.22480
-115 GLN 147 ASN 150 -0.48154
-116 THR 148 ASN 150 -0.95169
-117 THR 148 GLN 151 -0.34276
-118 ARG 149 GLN 151 -1.48987
-119 ARG 149 GLY 152 -0.52221
-120 ASN 150 GLY 152 -1.10215
-121 ASN 150 ASP 153 -0.35472
-122 GLN 151 ASP 153 -1.15914
-123 GLN 151 HIS 154 -0.55639
-124 GLY 152 HIS 154 -1.94938
-125 GLY 152 LEU 155 -0.75659
-126 ASP 153 LEU 155 -1.20878
-127 ASP 153 LEU 156 -0.52728
-128 HIS 154 LEU 156 -1.04436
-129 HIS 154 HIS 157 -0.51424
-130 LEU 155 HIS 157 -0.93598
-131 LEU 155 SER 158 -0.52008
-132 LEU 156 SER 158 -1.00389
-133 LEU 156 THR 159 -0.52024
-134 HIS 157 THR 159 -0.97944
-135 SER 158 ARG 160 -0.58559
-136 SER 158 LYS 161 -0.39854
-137 THR 159 LYS 161 -1.25247
-138 THR 159 GLN 162 -0.31605
-139 ARG 160 GLN 162 -0.57201
-140 LYS 161 VAL 163 -1.14366
-141 LYS 161 GLU 164 -0.33352
-142 GLN 162 GLU 164 -0.76397
-143 VAL 163 GLU 165 -1.13333
-144 VAL 163 ALA 166 -0.47240
-145 GLU 164 ALA 166 -1.38576
-146 ALA 166 ASP 168 -1.03990
-147 ALA 166 LYS 169 -0.46197
-148 GLY 167 LYS 169 -0.69549
-149 PRO 171 ASP 173 -1.19886
-150 PRO 171 ASP 174 -0.62404
-151 ALA 172 ASP 174 -1.36252
-152 ALA 172 LYS 175 -0.46658
-153 ASP 173 LYS 175 -0.85808
-154 ASP 174 THR 176 -0.78253
-155 LYS 175 ALA 177 -0.80084
-156 LYS 175 ILE 178 -0.37984
-157 THR 176 ILE 178 -0.93290
-158 THR 176 GLU 179 -0.38234
-159 ALA 177 GLU 179 -1.01734
-160 ALA 177 SER 180 -0.56400
-161 ILE 178 SER 180 -1.42877
-162 ILE 178 ALA 181 -0.63991
-163 GLU 179 ALA 181 -1.05468
-164 GLU 179 LEU 182 -0.40975
-165 SER 180 LEU 182 -1.00501
-166 SER 180 THR 183 -0.39786
-167 ALA 181 THR 183 -1.04236
-168 ALA 181 ALA 184 -0.45762
-169 LEU 182 ALA 184 -1.15218
-170 LEU 182 LEU 185 -0.49889
-171 THR 183 LEU 185 -1.14468
-172 THR 183 GLU 186 -0.43325
-173 ALA 184 GLU 186 -1.10106
-174 ALA 184 THR 187 -0.54920
-175 LEU 185 THR 187 -1.29586
-176 LEU 185 ALA 188 -0.51937
-177 GLU 186 ALA 188 -1.01879
-178 GLU 186 LEU 189 -0.35165
-179 THR 187 LEU 189 -1.10178
-180 ALA 188 LYS 190 -0.72977
-181 ASP 193 ALA 195 -1.06443
-182 ASP 193 ALA 196 -0.41978
-183 LYS 194 ALA 196 -1.11784
-184 LYS 194 ILE 197 -0.59158
-185 ALA 195 ILE 197 -1.41149
-186 ALA 195 GLU 198 -0.78048
-187 ALA 196 GLU 198 -1.32508
-188 ALA 196 ALA 199 -0.35826
-189 ILE 197 ALA 199 -0.70519
-190 ILE 197 LYS 200 -0.35809
-191 GLU 198 LYS 200 -1.05905
-192 GLU 198 MET 201 -0.39235
-193 ALA 199 MET 201 -0.95229
-194 ALA 199 GLN 202 -0.50710
-195 LYS 200 GLN 202 -2.00085
-196 LYS 200 GLU 203 -0.61603
-197 MET 201 GLU 203 -1.12078
-198 MET 201 LEU 204 -0.49528
-199 GLN 202 LEU 204 -1.33404
-200 GLN 202 ALA 205 -0.64172
-201 GLU 203 ALA 205 -1.24663
-202 GLU 203 GLN 206 -0.38266
-203 LEU 204 GLN 206 -0.95126
-204 LEU 204 VAL 207 -0.41889
-205 ALA 205 VAL 207 -0.74422
-206 SER 208 LYS 210 -0.88535
-207 SER 208 LEU 211 -0.34470
-208 GLN 209 LEU 211 -0.79451
-209 GLN 209 MET 212 -0.34731
-210 LYS 210 MET 212 -1.26521
-211 LYS 210 GLU 213 -0.47471
-212 LEU 211 GLU 213 -1.17998
-213 LEU 211 ILE 214 -0.62144
-214 MET 212 ILE 214 -1.22790
-215 MET 212 ALA 215 -0.54766
-216 GLU 213 ALA 215 -0.94088
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.61933
- 2 VAL 7 ASN 28 -0.65826
- 3 PRO 9 LYS 27 -0.40838
- 4 LEU 10 ALA 26 -0.45442
- 5 LEU 10 GLY 56 -0.30862
- 6 SER 11 ILE 25 -0.72440
- 7 SER 11 GLN 55 -0.96131
- 8 LEU 12 THR 23 -0.45645
- 9 LEU 12 LEU 54 -0.62718
- 10 GLY 13 THR 22 -0.33041
- 11 GLY 13 VAL 53 -0.52565
- 12 ILE 14 MET 21 -0.37078
- 13 GLU 15 VAL 20 -0.89706
- 14 THR 16 GLY 18 -1.55380
- 15 GLY 19 ARG 60 -0.66581
- 16 VAL 20 LYS 59 -0.45176
- 17 ALA 26 ASN 28 -0.54496
- 18 PRO 32 ILE 91 -0.38219
- 19 THR 33 ASP 90 -0.48524
- 20 LYS 34 PHE 89 -0.45777
- 21 HIS 35 THR 88 -0.46622
- 22 SER 36 VAL 87 -0.45557
- 23 PHE 39 ARG 219 -0.89303
- 24 THR 41 ARG 80 -0.31836
- 25 GLU 43 ASN 45 -0.66637
- 26 GLU 43 PRO 79 -0.61004
- 27 ASP 44 ALA 78 -0.30634
- 28 SER 47 GLY 74 -0.36621
- 29 ALA 48 LEU 72 -0.41195
- 30 VAL 49 THR 223 -0.78505
- 31 SER 50 PHE 70 -0.68112
- 32 ILE 51 GLN 69 -0.81510
- 33 HIS 52 GLY 68 -0.64326
- 34 VAL 53 SER 66 -0.98447
- 35 LEU 54 LYS 65 -0.60598
- 36 GLN 55 ASN 64 -0.30073
- 37 ARG 60 ALA 62 -0.99679
- 38 ALA 61 ASP 63 -0.86584
- 39 ILE 85 ALA 101 -0.57343
- 40 PHE 89 HIS 98 -0.43083
- 41 ASP 90 LEU 97 -0.67602
- 42 ILE 91 GLY 95 -0.46441
- 43 ASP 92 ASP 94 -0.97072
- 44 ILE 96 ILE 114 -0.34714
- 45 LEU 97 THR 113 -0.50382
- 46 HIS 98 ILE 112 -0.55864
- 47 VAL 99 LYS 111 -0.47686
- 48 SER 100 GLN 110 -0.50673
- 49 ALA 101 LYS 108 -0.35950
- 50 LYS 102 GLY 107 -0.63089
- 51 ASP 103 ASN 105 -0.66837
- 52 LYS 115 SER 117 -0.90217
- 53 LEU 120 GLU 124 -0.40775
- 54 ASN 121 ASP 123 -1.05890
- 55 ASN 121 GLU 124 -0.54963
- 56 GLU 122 GLU 124 -1.34996
- 57 GLU 122 ILE 125 -0.46260
- 58 ASP 123 ILE 125 -0.97532
- 59 ASP 123 GLN 126 -0.43101
- 60 GLU 124 GLN 126 -1.51657
- 61 GLU 124 LYS 127 -0.61126
- 62 ILE 125 LYS 127 -1.48757
- 63 ILE 125 MET 128 -0.43420
- 64 GLN 126 MET 128 -1.25792
- 65 GLN 126 VAL 129 -0.70379
- 66 LYS 127 VAL 129 -1.66189
- 67 LYS 127 ARG 130 -0.57659
- 68 MET 128 ARG 130 -0.86766
- 69 MET 128 ASP 131 -0.44609
- 70 VAL 129 ASP 131 -0.98384
- 71 ARG 130 ALA 132 -0.51057
- 72 ASP 131 GLU 133 -1.43632
- 73 ASP 131 ALA 134 -0.45281
- 74 ALA 132 ALA 134 -0.94719
- 75 ALA 132 ASN 135 -0.58429
- 76 GLU 133 ASN 135 -1.31315
- 77 ASN 135 GLU 137 -1.23900
- 78 ASN 135 ALA 138 -0.49630
- 79 ALA 136 ALA 138 -1.11222
- 80 ALA 136 ASP 139 -0.58076
- 81 GLU 137 ASP 139 -1.87702
- 82 GLU 137 ARG 140 -0.65847
- 83 ALA 138 ARG 140 -1.34613
- 84 ALA 138 LYS 141 -0.60638
- 85 ASP 139 LYS 141 -1.13537
- 86 ASP 139 PHE 142 -0.37091
- 87 ARG 140 PHE 142 -0.68083
- 88 ARG 140 GLU 143 -0.44555
- 89 LYS 141 GLU 143 -1.52878
- 90 LYS 141 GLU 144 -0.42439
- 91 PHE 142 GLU 144 -0.86174
- 92 PHE 142 LEU 145 -0.40362
- 93 GLU 143 LEU 145 -1.45169
- 94 GLU 143 VAL 146 -0.41109
- 95 GLU 144 VAL 146 -0.75772
- 96 GLU 144 GLN 147 -0.35379
- 97 LEU 145 GLN 147 -1.05741
- 98 LEU 145 THR 148 -0.34880
- 99 VAL 146 THR 148 -0.66479
-100 VAL 146 ARG 149 -0.43321
-101 GLN 147 ARG 149 -1.22480
-102 GLN 147 ASN 150 -0.48154
-103 THR 148 ASN 150 -0.95169
-104 THR 148 GLN 151 -0.34276
-105 ARG 149 GLN 151 -1.48987
-106 ARG 149 GLY 152 -0.52221
-107 ASN 150 GLY 152 -1.10215
-108 ASN 150 ASP 153 -0.35472
-109 GLN 151 ASP 153 -1.15914
-110 GLN 151 HIS 154 -0.55639
-111 GLY 152 HIS 154 -1.94938
-112 GLY 152 LEU 155 -0.75659
-113 ASP 153 LEU 155 -1.20878
-114 ASP 153 LEU 156 -0.52728
-115 HIS 154 LEU 156 -1.04436
-116 HIS 154 HIS 157 -0.51424
-117 LEU 155 HIS 157 -0.93598
-118 LEU 155 SER 158 -0.52008
-119 LEU 156 SER 158 -1.00389
-120 LEU 156 THR 159 -0.52024
-121 HIS 157 THR 159 -0.97944
-122 SER 158 ARG 160 -0.58559
-123 SER 158 LYS 161 -0.39854
-124 THR 159 LYS 161 -1.25247
-125 THR 159 GLN 162 -0.31605
-126 ARG 160 GLN 162 -0.57201
-127 LYS 161 VAL 163 -1.14366
-128 LYS 161 GLU 164 -0.33352
-129 GLN 162 GLU 164 -0.76397
-130 VAL 163 GLU 165 -1.13333
-131 VAL 163 ALA 166 -0.47240
-132 GLU 164 ALA 166 -1.38576
-133 ALA 166 ASP 168 -1.03990
-134 ALA 166 LYS 169 -0.46197
-135 GLY 167 LYS 169 -0.69549
-136 PRO 171 ASP 173 -1.19886
-137 PRO 171 ASP 174 -0.62404
-138 ALA 172 ASP 174 -1.36252
-139 ALA 172 LYS 175 -0.46658
-140 ASP 173 LYS 175 -0.85808
-141 ASP 174 THR 176 -0.78253
-142 LYS 175 ALA 177 -0.80084
-143 LYS 175 ILE 178 -0.37984
-144 THR 176 ILE 178 -0.93290
-145 THR 176 GLU 179 -0.38234
-146 ALA 177 GLU 179 -1.01734
-147 ALA 177 SER 180 -0.56400
-148 ILE 178 SER 180 -1.42877
-149 ILE 178 ALA 181 -0.63991
-150 GLU 179 ALA 181 -1.05468
-151 GLU 179 LEU 182 -0.40975
-152 SER 180 LEU 182 -1.00501
-153 SER 180 THR 183 -0.39786
-154 ALA 181 THR 183 -1.04236
-155 ALA 181 ALA 184 -0.45762
-156 LEU 182 ALA 184 -1.15218
-157 LEU 182 LEU 185 -0.49889
-158 THR 183 LEU 185 -1.14468
-159 THR 183 GLU 186 -0.43325
-160 ALA 184 GLU 186 -1.10106
-161 ALA 184 THR 187 -0.54920
-162 LEU 185 THR 187 -1.29586
-163 LEU 185 ALA 188 -0.51937
-164 GLU 186 ALA 188 -1.01879
-165 GLU 186 LEU 189 -0.35165
-166 THR 187 LEU 189 -1.10178
-167 ALA 188 LYS 190 -0.72977
-168 ASP 193 ALA 195 -1.06443
-169 ASP 193 ALA 196 -0.41978
-170 LYS 194 ALA 196 -1.11784
-171 LYS 194 ILE 197 -0.59158
-172 ALA 195 ILE 197 -1.41149
-173 ALA 195 GLU 198 -0.78048
-174 ALA 196 GLU 198 -1.32508
-175 ALA 196 ALA 199 -0.35826
-176 ILE 197 ALA 199 -0.70519
-177 ILE 197 LYS 200 -0.35809
-178 GLU 198 LYS 200 -1.05905
-179 GLU 198 MET 201 -0.39235
-180 ALA 199 MET 201 -0.95229
-181 ALA 199 GLN 202 -0.50710
-182 LYS 200 GLN 202 -2.00085
-183 LYS 200 GLU 203 -0.61603
-184 MET 201 GLU 203 -1.12078
-185 MET 201 LEU 204 -0.49528
-186 GLN 202 LEU 204 -1.33404
-187 GLN 202 ALA 205 -0.64172
-188 GLU 203 ALA 205 -1.24663
-189 GLU 203 GLN 206 -0.38266
-190 LEU 204 GLN 206 -0.95126
-191 LEU 204 VAL 207 -0.41889
-192 ALA 205 VAL 207 -0.74422
-193 SER 208 LYS 210 -0.88535
-194 SER 208 LEU 211 -0.34470
-195 GLN 209 LEU 211 -0.79451
-196 GLN 209 MET 212 -0.34731
-197 LYS 210 MET 212 -1.26521
-198 LYS 210 GLU 213 -0.47471
-199 LEU 211 GLU 213 -1.17998
-200 LEU 211 ILE 214 -0.62144
-201 MET 212 ILE 214 -1.22790
-202 MET 212 ALA 215 -0.54766
-203 GLU 213 ALA 215 -0.94088
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 174 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 95 100 114 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 96 101 115 110
- helix 122 133
- helix 136 161
- helix 175 191
- helix 194 209
- helix 210 216
- roznica 0.374960591324160 1
- roznica 0.373790374654337 1
- roznica 0.372649466659456 1
- roznica 0.371538373344921 1
- roznica 0.370457534166579 1
- roznica 0.369407317508223 1
- roznica 0.368388016630974 1
- roznica 0.367399846189355 1
- roznica 0.366442939387450 1
- roznica 0.365517345845137 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 ILE 51
- 40 ILE 14 HIS 52
- 41 GLU 15 MET 17
- 42 GLU 15 GLY 18
- 43 GLU 15 GLY 19
- 44 GLU 15 VAL 20
- 45 GLU 15 MET 21
- 46 GLU 15 LEU 221
- 47 THR 16 GLY 18
- 48 THR 16 GLY 19
- 49 THR 16 LEU 220
- 50 THR 16 LEU 221
- 51 MET 17 GLY 19
- 52 GLY 19 LYS 59
- 53 GLY 19 ARG 60
- 54 GLY 19 ALA 61
- 55 VAL 20 LYS 59
- 56 VAL 20 ARG 60
- 57 THR 23 ILE 25
- 58 ALA 26 ASN 28
- 59 LYS 27 THR 29
- 60 THR 30 PRO 32
- 61 ILE 31 ILE 91
- 62 ILE 31 ASP 92
- 63 PRO 32 ASP 90
- 64 PRO 32 ILE 91
- 65 THR 33 PHE 89
- 66 THR 33 ASP 90
- 67 LYS 34 THR 88
- 68 LYS 34 PHE 89
- 69 HIS 35 VAL 87
- 70 HIS 35 THR 88
- 71 SER 36 GLU 86
- 72 SER 36 VAL 87
- 73 GLN 37 GLU 86
- 74 VAL 38 ASN 218
- 75 PHE 39 PRO 83
- 76 PHE 39 GLN 84
- 77 PHE 39 ASN 218
- 78 PHE 39 ARG 219
- 79 PHE 39 LEU 220
- 80 SER 40 ALA 42
- 81 SER 40 ARG 80
- 82 SER 40 GLY 81
- 83 SER 40 MET 82
- 84 SER 40 PRO 83
- 85 SER 40 ARG 219
- 86 SER 40 LEU 220
- 87 THR 41 GLU 43
- 88 THR 41 ARG 80
- 89 THR 41 LEU 220
- 90 THR 41 LEU 221
- 91 ALA 42 ARG 80
- 92 GLU 43 ASN 45
- 93 GLU 43 PRO 79
- 94 GLU 43 ARG 80
- 95 ASP 44 GLN 46
- 96 ASP 44 PRO 77
- 97 ASP 44 ALA 78
- 98 ASP 44 PRO 79
- 99 ASN 45 SER 47
-100 ASN 45 PRO 77
-101 GLN 46 ALA 48
-102 SER 47 ASP 73
-103 SER 47 GLY 74
-104 ALA 48 ASN 71
-105 ALA 48 LEU 72
-106 ALA 48 ASP 73
-107 ALA 48 THR 223
-108 VAL 49 PHE 70
-109 VAL 49 ASN 71
-110 VAL 49 LEU 222
-111 VAL 49 THR 223
-112 SER 50 GLN 69
-113 SER 50 PHE 70
-114 ILE 51 GLY 68
-115 ILE 51 GLN 69
-116 HIS 52 SER 66
-117 HIS 52 LEU 67
-118 HIS 52 GLY 68
-119 HIS 52 GLN 69
-120 VAL 53 LYS 65
-121 VAL 53 SER 66
-122 VAL 53 LEU 67
-123 LEU 54 ASN 64
-124 LEU 54 LYS 65
-125 LEU 54 SER 66
-126 GLN 55 ASN 64
-127 GLY 56 ARG 58
-128 GLU 57 LYS 59
-129 ARG 58 ARG 60
-130 LYS 59 ALA 61
-131 ARG 60 ALA 62
-132 ARG 60 ASP 63
-133 ALA 61 ASP 63
-134 ALA 62 ASN 64
-135 LYS 65 LEU 67
-136 SER 66 GLY 68
-137 ILE 75 PRO 77
-138 ALA 78 ARG 80
-139 PRO 79 GLY 81
-140 ARG 80 MET 82
-141 GLY 81 PRO 83
-142 ILE 85 ALA 101
-143 ILE 85 LYS 102
-144 GLU 86 SER 100
-145 GLU 86 ALA 101
-146 VAL 87 VAL 99
-147 VAL 87 SER 100
-148 THR 88 HIS 98
-149 THR 88 VAL 99
-150 PHE 89 LEU 97
-151 PHE 89 HIS 98
-152 ASP 90 ILE 96
-153 ASP 90 LEU 97
-154 ILE 91 ALA 93
-155 ILE 91 ASP 94
-156 ILE 91 GLY 95
-157 ILE 91 ILE 96
-158 ILE 91 LEU 97
-159 ASP 92 ASP 94
-160 ASP 92 GLY 95
-161 ALA 93 GLY 95
-162 ASP 94 ILE 96
-163 GLY 95 LYS 115
-164 ILE 96 THR 113
-165 ILE 96 ILE 114
-166 ILE 96 LYS 115
-167 LEU 97 ILE 112
-168 LEU 97 THR 113
-169 HIS 98 LYS 111
-170 HIS 98 ILE 112
-171 HIS 98 THR 113
-172 VAL 99 GLN 110
-173 VAL 99 LYS 111
-174 SER 100 GLU 109
-175 SER 100 GLN 110
-176 ALA 101 LYS 108
-177 ALA 101 GLU 109
-178 LYS 102 LYS 104
-179 LYS 102 ASN 105
-180 LYS 102 SER 106
-181 LYS 102 GLY 107
-182 LYS 102 LYS 108
-183 ASP 103 ASN 105
-184 ASP 103 SER 106
-185 LYS 104 SER 106
-186 ASN 105 GLY 107
-187 ILE 114 ALA 116
-188 ILE 114 SER 117
-189 LYS 115 SER 117
-190 ALA 116 SER 118
-191 LEU 120 GLU 122
-192 LEU 120 ASP 123
-193 LEU 120 GLU 124
-194 ASN 121 ASP 123
-195 ASN 121 GLU 124
-196 GLU 122 GLU 124
-197 GLU 122 ILE 125
-198 ASP 123 ILE 125
-199 ASP 123 GLN 126
-200 GLU 124 GLN 126
-201 GLU 124 LYS 127
-202 ILE 125 LYS 127
-203 ILE 125 MET 128
-204 GLN 126 MET 128
-205 GLN 126 VAL 129
-206 GLN 126 ARG 130
-207 LYS 127 VAL 129
-208 LYS 127 ARG 130
-209 LYS 127 ASP 131
-210 MET 128 ARG 130
-211 MET 128 ASP 131
-212 VAL 129 ASP 131
-213 VAL 129 ALA 132
-214 ARG 130 ALA 132
-215 ARG 130 GLU 133
-216 ASP 131 GLU 133
-217 ASP 131 ALA 134
-218 ASP 131 ASN 135
-219 ALA 132 ALA 134
-220 ALA 132 ASN 135
-221 GLU 133 ASN 135
-222 ALA 134 ALA 136
-223 ASN 135 GLU 137
-224 ASN 135 ALA 138
-225 ASN 135 ASP 139
-226 ALA 136 ALA 138
-227 ALA 136 ASP 139
-228 GLU 137 ASP 139
-229 GLU 137 ARG 140
-230 GLU 137 LYS 141
-231 ALA 138 ARG 140
-232 ALA 138 LYS 141
-233 ALA 138 PHE 142
-234 ASP 139 LYS 141
-235 ASP 139 PHE 142
-236 ASP 139 GLU 143
-237 ARG 140 PHE 142
-238 ARG 140 GLU 143
-239 LYS 141 GLU 143
-240 LYS 141 GLU 144
-241 PHE 142 GLU 144
-242 PHE 142 LEU 145
-243 GLU 143 LEU 145
-244 GLU 143 VAL 146
-245 GLU 144 VAL 146
-246 GLU 144 GLN 147
-247 LEU 145 GLN 147
-248 LEU 145 THR 148
-249 LEU 145 ARG 149
-250 VAL 146 THR 148
-251 VAL 146 ARG 149
-252 VAL 146 ASN 150
-253 GLN 147 ARG 149
-254 GLN 147 ASN 150
-255 THR 148 ASN 150
-256 THR 148 GLN 151
-257 ARG 149 GLN 151
-258 ARG 149 GLY 152
-259 ASN 150 GLY 152
-260 ASN 150 ASP 153
-261 GLN 151 ASP 153
-262 GLN 151 HIS 154
-263 GLN 151 LEU 155
-264 GLY 152 HIS 154
-265 GLY 152 LEU 155
-266 GLY 152 LEU 156
-267 ASP 153 LEU 155
-268 ASP 153 LEU 156
-269 ASP 153 HIS 157
-270 HIS 154 LEU 156
-271 HIS 154 HIS 157
-272 HIS 154 SER 158
-273 LEU 155 HIS 157
-274 LEU 155 SER 158
-275 LEU 155 THR 159
-276 LEU 156 SER 158
-277 LEU 156 THR 159
-278 HIS 157 THR 159
-279 HIS 157 ARG 160
-280 SER 158 ARG 160
-281 SER 158 LYS 161
-282 SER 158 GLN 162
-283 THR 159 LYS 161
-284 THR 159 GLN 162
-285 ARG 160 GLN 162
-286 ARG 160 VAL 163
-287 LYS 161 VAL 163
-288 LYS 161 GLU 164
-289 GLN 162 GLU 164
-290 GLN 162 GLU 165
-291 VAL 163 GLU 165
-292 VAL 163 ALA 166
-293 GLU 164 ALA 166
-294 GLU 165 GLY 167
-295 ALA 166 ASP 168
-296 ALA 166 LYS 169
-297 GLY 167 LYS 169
-298 ASP 168 LEU 170
-299 LEU 170 ALA 172
-300 LEU 170 ASP 173
-301 LEU 170 ASP 174
-302 PRO 171 ASP 173
-303 PRO 171 ASP 174
-304 PRO 171 LYS 175
-305 ALA 172 ASP 174
-306 ALA 172 LYS 175
-307 ASP 173 LYS 175
-308 ASP 173 THR 176
-309 ASP 174 THR 176
-310 ASP 174 ALA 177
-311 LYS 175 ALA 177
-312 LYS 175 ILE 178
-313 THR 176 ILE 178
-314 THR 176 GLU 179
-315 ALA 177 GLU 179
-316 ALA 177 SER 180
-317 ALA 177 ALA 181
-318 ILE 178 SER 180
-319 ILE 178 ALA 181
-320 ILE 178 LEU 182
-321 GLU 179 ALA 181
-322 GLU 179 LEU 182
-323 SER 180 LEU 182
-324 SER 180 THR 183
-325 ALA 181 THR 183
-326 ALA 181 ALA 184
-327 LEU 182 ALA 184
-328 LEU 182 LEU 185
-329 THR 183 LEU 185
-330 THR 183 GLU 186
-331 ALA 184 GLU 186
-332 ALA 184 THR 187
-333 ALA 184 ALA 188
-334 LEU 185 THR 187
-335 LEU 185 ALA 188
-336 GLU 186 ALA 188
-337 GLU 186 LEU 189
-338 THR 187 LEU 189
-339 THR 187 LYS 190
-340 ALA 188 LYS 190
-341 LEU 189 GLY 191
-342 GLY 191 ASP 193
-343 GLU 192 LYS 194
-344 ASP 193 ALA 195
-345 ASP 193 ALA 196
-346 LYS 194 ALA 196
-347 LYS 194 ILE 197
-348 LYS 194 GLU 198
-349 ALA 195 ILE 197
-350 ALA 195 GLU 198
-351 ALA 195 ALA 199
-352 ALA 196 GLU 198
-353 ALA 196 ALA 199
-354 ILE 197 ALA 199
-355 ILE 197 LYS 200
-356 GLU 198 LYS 200
-357 GLU 198 MET 201
-358 ALA 199 MET 201
-359 ALA 199 GLN 202
-360 LYS 200 GLN 202
-361 LYS 200 GLU 203
-362 LYS 200 LEU 204
-363 MET 201 GLU 203
-364 MET 201 LEU 204
-365 MET 201 ALA 205
-366 GLN 202 LEU 204
-367 GLN 202 ALA 205
-368 GLU 203 ALA 205
-369 GLU 203 GLN 206
-370 LEU 204 GLN 206
-371 LEU 204 VAL 207
-372 ALA 205 VAL 207
-373 ALA 205 SER 208
-374 GLN 206 SER 208
-375 VAL 207 GLN 209
-376 SER 208 LYS 210
-377 SER 208 LEU 211
-378 GLN 209 LEU 211
-379 GLN 209 MET 212
-380 LYS 210 MET 212
-381 LYS 210 GLU 213
-382 LYS 210 ILE 214
-383 LEU 211 GLU 213
-384 LEU 211 ILE 214
-385 LEU 211 ALA 215
-386 MET 212 ILE 214
-387 MET 212 ALA 215
-388 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -209.900266460822
- VDW energy between peptide-group centers: -392.913966884630
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.61516
- 2 VAL 7 ASN 28 -0.66521
- 3 VAL 7 THR 29 -0.63385
- 4 THR 8 LYS 27 -0.30953
- 5 PRO 9 LYS 27 -0.41048
- 6 LEU 10 ALA 26 -0.44806
- 7 LEU 10 GLN 55 -0.50048
- 8 LEU 10 GLY 56 -0.30977
- 9 SER 11 ILE 25 -0.72336
- 10 SER 11 GLN 55 -0.96010
- 11 LEU 12 THR 23 -0.46132
- 12 LEU 12 LEU 24 -0.37951
- 13 LEU 12 LEU 54 -0.63398
- 14 GLY 13 THR 22 -0.33328
- 15 GLY 13 VAL 53 -0.53520
- 16 ILE 14 MET 21 -0.37322
- 17 GLU 15 GLY 19 -0.53323
- 18 GLU 15 VAL 20 -0.90609
- 19 THR 16 GLY 18 -1.48838
- 20 GLY 19 ARG 60 -0.66197
- 21 VAL 20 LYS 59 -0.44136
- 22 VAL 20 ARG 60 -0.65361
- 23 ALA 26 ASN 28 -0.53183
- 24 PRO 32 ILE 91 -0.38245
- 25 THR 33 ASP 90 -0.48316
- 26 LYS 34 THR 88 -0.33273
- 27 LYS 34 PHE 89 -0.46601
- 28 HIS 35 THR 88 -0.47167
- 29 SER 36 VAL 87 -0.44753
- 30 PHE 39 ARG 219 -0.89255
- 31 THR 41 ARG 80 -0.31840
- 32 GLU 43 ASN 45 -0.69529
- 33 GLU 43 PRO 79 -0.54255
- 34 ASP 44 ALA 78 -0.30513
- 35 SER 47 ASP 73 -0.32642
- 36 SER 47 GLY 74 -0.35488
- 37 ALA 48 LEU 72 -0.40840
- 38 VAL 49 ASN 71 -0.30123
- 39 VAL 49 THR 223 -0.77851
- 40 SER 50 PHE 70 -0.69578
- 41 ILE 51 GLN 69 -0.83821
- 42 HIS 52 GLY 68 -0.64253
- 43 VAL 53 SER 66 -0.97509
- 44 LEU 54 ASN 64 -0.36169
- 45 LEU 54 LYS 65 -0.60187
- 46 GLN 55 ASN 64 -0.30073
- 47 ARG 60 ALA 62 -0.98385
- 48 ALA 61 ASP 63 -0.86476
- 49 ILE 85 ALA 101 -0.57230
- 50 ILE 85 LYS 102 -0.30138
- 51 PHE 89 HIS 98 -0.42578
- 52 ASP 90 LEU 97 -0.67866
- 53 ILE 91 GLY 95 -0.46773
- 54 ILE 91 ILE 96 -0.43329
- 55 ASP 92 ASP 94 -0.96507
- 56 ILE 96 ILE 114 -0.35031
- 57 LEU 97 THR 113 -0.50841
- 58 HIS 98 ILE 112 -0.55425
- 59 VAL 99 LYS 111 -0.47961
- 60 SER 100 GLU 109 -0.41309
- 61 SER 100 GLN 110 -0.50414
- 62 ALA 101 LYS 108 -0.36280
- 63 LYS 102 GLY 107 -0.63139
- 64 LYS 102 LYS 108 -0.30630
- 65 ASP 103 ASN 105 -0.66874
- 66 LYS 115 SER 117 -0.89429
- 67 LEU 120 GLU 124 -0.39387
- 68 ASN 121 ASP 123 -1.01783
- 69 ASN 121 GLU 124 -0.50016
- 70 GLU 122 GLU 124 -1.21241
- 71 GLU 122 ILE 125 -0.45884
- 72 ASP 123 ILE 125 -1.05657
- 73 ASP 123 GLN 126 -0.46219
- 74 GLU 124 GLN 126 -1.60038
- 75 GLU 124 LYS 127 -0.62574
- 76 ILE 125 LYS 127 -1.40665
- 77 ILE 125 MET 128 -0.42043
- 78 GLN 126 MET 128 -1.16241
- 79 GLN 126 VAL 129 -0.66088
- 80 LYS 127 VAL 129 -1.64545
- 81 LYS 127 ARG 130 -0.57367
- 82 MET 128 ARG 130 -0.86707
- 83 MET 128 ASP 131 -0.44731
- 84 VAL 129 ASP 131 -0.97302
- 85 ARG 130 ALA 132 -0.54909
- 86 ARG 130 GLU 133 -0.30355
- 87 ASP 131 GLU 133 -1.45895
- 88 ASP 131 ALA 134 -0.45800
- 89 ALA 132 ALA 134 -0.94596
- 90 ALA 132 ASN 135 -0.54220
- 91 GLU 133 ASN 135 -1.17000
- 92 ASN 135 GLU 137 -1.27825
- 93 ASN 135 ALA 138 -0.51056
- 94 ALA 136 ALA 138 -1.10062
- 95 ALA 136 ASP 139 -0.56331
- 96 GLU 137 ASP 139 -1.73494
- 97 GLU 137 ARG 140 -0.62392
- 98 ALA 138 ARG 140 -1.36048
- 99 ALA 138 LYS 141 -0.60125
-100 ASP 139 LYS 141 -1.13296
-101 ASP 139 PHE 142 -0.39886
-102 ARG 140 PHE 142 -0.73305
-103 ARG 140 GLU 143 -0.46334
-104 LYS 141 GLU 143 -1.54089
-105 LYS 141 GLU 144 -0.41829
-106 PHE 142 GLU 144 -0.83420
-107 PHE 142 LEU 145 -0.38945
-108 GLU 143 LEU 145 -1.35241
-109 GLU 143 VAL 146 -0.39797
-110 GLU 144 VAL 146 -0.78161
-111 GLU 144 GLN 147 -0.35590
-112 LEU 145 GLN 147 -1.05075
-113 LEU 145 THR 148 -0.37089
-114 VAL 146 THR 148 -0.70008
-115 VAL 146 ARG 149 -0.45168
-116 GLN 147 ARG 149 -1.24513
-117 GLN 147 ASN 150 -0.48248
-118 THR 148 ASN 150 -0.93913
-119 THR 148 GLN 151 -0.34214
-120 ARG 149 GLN 151 -1.38557
-121 ARG 149 GLY 152 -0.49913
-122 ASN 150 GLY 152 -1.10508
-123 ASN 150 ASP 153 -0.36027
-124 GLN 151 ASP 153 -1.17598
-125 GLN 151 HIS 154 -0.56081
-126 GLY 152 HIS 154 -1.92222
-127 GLY 152 LEU 155 -0.75246
-128 ASP 153 LEU 155 -1.20376
-129 ASP 153 LEU 156 -0.52780
-130 HIS 154 LEU 156 -1.05851
-131 HIS 154 HIS 157 -0.52256
-132 LEU 155 HIS 157 -0.94486
-133 LEU 155 SER 158 -0.51807
-134 LEU 156 SER 158 -0.98730
-135 LEU 156 THR 159 -0.50400
-136 HIS 157 THR 159 -0.97255
-137 SER 158 ARG 160 -0.62013
-138 SER 158 LYS 161 -0.41322
-139 THR 159 LYS 161 -1.26500
-140 THR 159 GLN 162 -0.31277
-141 ARG 160 GLN 162 -0.55943
-142 LYS 161 VAL 163 -1.11260
-143 LYS 161 GLU 164 -0.34505
-144 GLN 162 GLU 164 -0.83205
-145 GLN 162 GLU 165 -0.32005
-146 VAL 163 GLU 165 -1.18348
-147 VAL 163 ALA 166 -0.47290
-148 GLU 164 ALA 166 -1.25692
-149 ALA 166 ASP 168 -1.03765
-150 ALA 166 LYS 169 -0.46121
-151 GLY 167 LYS 169 -0.69128
-152 PRO 171 ASP 173 -1.17885
-153 PRO 171 ASP 174 -0.62301
-154 ALA 172 ASP 174 -1.38084
-155 ALA 172 LYS 175 -0.47381
-156 ASP 173 LYS 175 -0.86641
-157 ASP 174 THR 176 -0.77612
-158 LYS 175 ALA 177 -0.80851
-159 LYS 175 ILE 178 -0.38468
-160 THR 176 ILE 178 -0.94941
-161 THR 176 GLU 179 -0.38246
-162 ALA 177 GLU 179 -1.01622
-163 ALA 177 SER 180 -0.55641
-164 ILE 178 SER 180 -1.40795
-165 ILE 178 ALA 181 -0.63437
-166 GLU 179 ALA 181 -1.06643
-167 GLU 179 LEU 182 -0.41303
-168 SER 180 LEU 182 -1.00811
-169 SER 180 THR 183 -0.40219
-170 ALA 181 THR 183 -1.04506
-171 ALA 181 ALA 184 -0.45732
-172 LEU 182 ALA 184 -1.14544
-173 LEU 182 LEU 185 -0.49707
-174 THR 183 LEU 185 -1.13994
-175 THR 183 GLU 186 -0.43067
-176 ALA 184 GLU 186 -1.09353
-177 ALA 184 THR 187 -0.55459
-178 LEU 185 THR 187 -1.31406
-179 LEU 185 ALA 188 -0.52424
-180 GLU 186 ALA 188 -1.01975
-181 GLU 186 LEU 189 -0.34893
-182 THR 187 LEU 189 -1.09117
-183 ALA 188 LYS 190 -0.71441
-184 ASP 193 ALA 195 -1.06719
-185 ASP 193 ALA 196 -0.42302
-186 LYS 194 ALA 196 -1.13637
-187 LYS 194 ILE 197 -0.58968
-188 ALA 195 ILE 197 -1.39453
-189 ALA 195 GLU 198 -0.77182
-190 ALA 196 GLU 198 -1.31389
-191 ALA 196 ALA 199 -0.36336
-192 ILE 197 ALA 199 -0.72370
-193 ILE 197 LYS 200 -0.36916
-194 GLU 198 LYS 200 -1.08504
-195 GLU 198 MET 201 -0.39680
-196 ALA 199 MET 201 -0.94752
-197 ALA 199 GLN 202 -0.49213
-198 LYS 200 GLN 202 -1.93212
-199 LYS 200 GLU 203 -0.60222
-200 MET 201 GLU 203 -1.12144
-201 MET 201 LEU 204 -0.50121
-202 GLN 202 LEU 204 -1.37185
-203 GLN 202 ALA 205 -0.65423
-204 GLU 203 ALA 205 -1.25199
-205 GLU 203 GLN 206 -0.38181
-206 LEU 204 GLN 206 -0.93873
-207 LEU 204 VAL 207 -0.41059
-208 ALA 205 VAL 207 -0.74193
-209 SER 208 LYS 210 -0.88831
-210 SER 208 LEU 211 -0.35075
-211 GLN 209 LEU 211 -0.80468
-212 GLN 209 MET 212 -0.34889
-213 LYS 210 MET 212 -1.24475
-214 LYS 210 GLU 213 -0.47028
-215 LEU 211 GLU 213 -1.17137
-216 LEU 211 ILE 214 -0.61243
-217 MET 212 ILE 214 -1.20482
-218 MET 212 ALA 215 -0.54760
-219 GLU 213 ALA 215 -0.95735
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.61516
- 2 VAL 7 ASN 28 -0.66521
- 3 PRO 9 LYS 27 -0.41048
- 4 LEU 10 ALA 26 -0.44806
- 5 LEU 10 GLY 56 -0.30977
- 6 SER 11 ILE 25 -0.72336
- 7 SER 11 GLN 55 -0.96010
- 8 LEU 12 THR 23 -0.46132
- 9 LEU 12 LEU 54 -0.63398
- 10 GLY 13 THR 22 -0.33328
- 11 GLY 13 VAL 53 -0.53520
- 12 ILE 14 MET 21 -0.37322
- 13 GLU 15 VAL 20 -0.90609
- 14 THR 16 GLY 18 -1.48838
- 15 GLY 19 ARG 60 -0.66197
- 16 VAL 20 LYS 59 -0.44136
- 17 ALA 26 ASN 28 -0.53183
- 18 PRO 32 ILE 91 -0.38245
- 19 THR 33 ASP 90 -0.48316
- 20 LYS 34 PHE 89 -0.46601
- 21 HIS 35 THR 88 -0.47167
- 22 SER 36 VAL 87 -0.44753
- 23 PHE 39 ARG 219 -0.89255
- 24 THR 41 ARG 80 -0.31840
- 25 GLU 43 ASN 45 -0.69529
- 26 GLU 43 PRO 79 -0.54255
- 27 ASP 44 ALA 78 -0.30513
- 28 SER 47 GLY 74 -0.35488
- 29 ALA 48 LEU 72 -0.40840
- 30 VAL 49 ASN 71 -0.30123
- 31 VAL 49 THR 223 -0.77851
- 32 SER 50 PHE 70 -0.69578
- 33 ILE 51 GLN 69 -0.83821
- 34 HIS 52 GLY 68 -0.64253
- 35 VAL 53 SER 66 -0.97509
- 36 LEU 54 LYS 65 -0.60187
- 37 GLN 55 ASN 64 -0.30073
- 38 ARG 60 ALA 62 -0.98385
- 39 ALA 61 ASP 63 -0.86476
- 40 ILE 85 ALA 101 -0.57230
- 41 PHE 89 HIS 98 -0.42578
- 42 ASP 90 LEU 97 -0.67866
- 43 ILE 91 GLY 95 -0.46773
- 44 ASP 92 ASP 94 -0.96507
- 45 ILE 96 ILE 114 -0.35031
- 46 LEU 97 THR 113 -0.50841
- 47 HIS 98 ILE 112 -0.55425
- 48 VAL 99 LYS 111 -0.47961
- 49 SER 100 GLN 110 -0.50414
- 50 ALA 101 LYS 108 -0.36280
- 51 LYS 102 GLY 107 -0.63139
- 52 ASP 103 ASN 105 -0.66874
- 53 LYS 115 SER 117 -0.89429
- 54 LEU 120 GLU 124 -0.39387
- 55 ASN 121 ASP 123 -1.01783
- 56 ASN 121 GLU 124 -0.50016
- 57 GLU 122 GLU 124 -1.21241
- 58 GLU 122 ILE 125 -0.45884
- 59 ASP 123 ILE 125 -1.05657
- 60 ASP 123 GLN 126 -0.46219
- 61 GLU 124 GLN 126 -1.60038
- 62 GLU 124 LYS 127 -0.62574
- 63 ILE 125 LYS 127 -1.40665
- 64 ILE 125 MET 128 -0.42043
- 65 GLN 126 MET 128 -1.16241
- 66 GLN 126 VAL 129 -0.66088
- 67 LYS 127 VAL 129 -1.64545
- 68 LYS 127 ARG 130 -0.57367
- 69 MET 128 ARG 130 -0.86707
- 70 MET 128 ASP 131 -0.44731
- 71 VAL 129 ASP 131 -0.97302
- 72 ARG 130 ALA 132 -0.54909
- 73 ARG 130 GLU 133 -0.30355
- 74 ASP 131 GLU 133 -1.45895
- 75 ASP 131 ALA 134 -0.45800
- 76 ALA 132 ALA 134 -0.94596
- 77 ALA 132 ASN 135 -0.54220
- 78 GLU 133 ASN 135 -1.17000
- 79 ASN 135 GLU 137 -1.27825
- 80 ASN 135 ALA 138 -0.51056
- 81 ALA 136 ALA 138 -1.10062
- 82 ALA 136 ASP 139 -0.56331
- 83 GLU 137 ASP 139 -1.73494
- 84 GLU 137 ARG 140 -0.62392
- 85 ALA 138 ARG 140 -1.36048
- 86 ALA 138 LYS 141 -0.60125
- 87 ASP 139 LYS 141 -1.13296
- 88 ASP 139 PHE 142 -0.39886
- 89 ARG 140 PHE 142 -0.73305
- 90 ARG 140 GLU 143 -0.46334
- 91 LYS 141 GLU 143 -1.54089
- 92 LYS 141 GLU 144 -0.41829
- 93 PHE 142 GLU 144 -0.83420
- 94 PHE 142 LEU 145 -0.38945
- 95 GLU 143 LEU 145 -1.35241
- 96 GLU 143 VAL 146 -0.39797
- 97 GLU 144 VAL 146 -0.78161
- 98 GLU 144 GLN 147 -0.35590
- 99 LEU 145 GLN 147 -1.05075
-100 LEU 145 THR 148 -0.37089
-101 VAL 146 THR 148 -0.70008
-102 VAL 146 ARG 149 -0.45168
-103 GLN 147 ARG 149 -1.24513
-104 GLN 147 ASN 150 -0.48248
-105 THR 148 ASN 150 -0.93913
-106 THR 148 GLN 151 -0.34214
-107 ARG 149 GLN 151 -1.38557
-108 ARG 149 GLY 152 -0.49913
-109 ASN 150 GLY 152 -1.10508
-110 ASN 150 ASP 153 -0.36027
-111 GLN 151 ASP 153 -1.17598
-112 GLN 151 HIS 154 -0.56081
-113 GLY 152 HIS 154 -1.92222
-114 GLY 152 LEU 155 -0.75246
-115 ASP 153 LEU 155 -1.20376
-116 ASP 153 LEU 156 -0.52780
-117 HIS 154 LEU 156 -1.05851
-118 HIS 154 HIS 157 -0.52256
-119 LEU 155 HIS 157 -0.94486
-120 LEU 155 SER 158 -0.51807
-121 LEU 156 SER 158 -0.98730
-122 LEU 156 THR 159 -0.50400
-123 HIS 157 THR 159 -0.97255
-124 SER 158 ARG 160 -0.62013
-125 SER 158 LYS 161 -0.41322
-126 THR 159 LYS 161 -1.26500
-127 THR 159 GLN 162 -0.31277
-128 ARG 160 GLN 162 -0.55943
-129 LYS 161 VAL 163 -1.11260
-130 LYS 161 GLU 164 -0.34505
-131 GLN 162 GLU 164 -0.83205
-132 GLN 162 GLU 165 -0.32005
-133 VAL 163 GLU 165 -1.18348
-134 VAL 163 ALA 166 -0.47290
-135 GLU 164 ALA 166 -1.25692
-136 ALA 166 ASP 168 -1.03765
-137 ALA 166 LYS 169 -0.46121
-138 GLY 167 LYS 169 -0.69128
-139 PRO 171 ASP 173 -1.17885
-140 PRO 171 ASP 174 -0.62301
-141 ALA 172 ASP 174 -1.38084
-142 ALA 172 LYS 175 -0.47381
-143 ASP 173 LYS 175 -0.86641
-144 ASP 174 THR 176 -0.77612
-145 LYS 175 ALA 177 -0.80851
-146 LYS 175 ILE 178 -0.38468
-147 THR 176 ILE 178 -0.94941
-148 THR 176 GLU 179 -0.38246
-149 ALA 177 GLU 179 -1.01622
-150 ALA 177 SER 180 -0.55641
-151 ILE 178 SER 180 -1.40795
-152 ILE 178 ALA 181 -0.63437
-153 GLU 179 ALA 181 -1.06643
-154 GLU 179 LEU 182 -0.41303
-155 SER 180 LEU 182 -1.00811
-156 SER 180 THR 183 -0.40219
-157 ALA 181 THR 183 -1.04506
-158 ALA 181 ALA 184 -0.45732
-159 LEU 182 ALA 184 -1.14544
-160 LEU 182 LEU 185 -0.49707
-161 THR 183 LEU 185 -1.13994
-162 THR 183 GLU 186 -0.43067
-163 ALA 184 GLU 186 -1.09353
-164 ALA 184 THR 187 -0.55459
-165 LEU 185 THR 187 -1.31406
-166 LEU 185 ALA 188 -0.52424
-167 GLU 186 ALA 188 -1.01975
-168 GLU 186 LEU 189 -0.34893
-169 THR 187 LEU 189 -1.09117
-170 ALA 188 LYS 190 -0.71441
-171 ASP 193 ALA 195 -1.06719
-172 ASP 193 ALA 196 -0.42302
-173 LYS 194 ALA 196 -1.13637
-174 LYS 194 ILE 197 -0.58968
-175 ALA 195 ILE 197 -1.39453
-176 ALA 195 GLU 198 -0.77182
-177 ALA 196 GLU 198 -1.31389
-178 ALA 196 ALA 199 -0.36336
-179 ILE 197 ALA 199 -0.72370
-180 ILE 197 LYS 200 -0.36916
-181 GLU 198 LYS 200 -1.08504
-182 GLU 198 MET 201 -0.39680
-183 ALA 199 MET 201 -0.94752
-184 ALA 199 GLN 202 -0.49213
-185 LYS 200 GLN 202 -1.93212
-186 LYS 200 GLU 203 -0.60222
-187 MET 201 GLU 203 -1.12144
-188 MET 201 LEU 204 -0.50121
-189 GLN 202 LEU 204 -1.37185
-190 GLN 202 ALA 205 -0.65423
-191 GLU 203 ALA 205 -1.25199
-192 GLU 203 GLN 206 -0.38181
-193 LEU 204 GLN 206 -0.93873
-194 LEU 204 VAL 207 -0.41059
-195 ALA 205 VAL 207 -0.74193
-196 SER 208 LYS 210 -0.88831
-197 SER 208 LEU 211 -0.35075
-198 GLN 209 LEU 211 -0.80468
-199 GLN 209 MET 212 -0.34889
-200 LYS 210 MET 212 -1.24475
-201 LYS 210 GLU 213 -0.47028
-202 LEU 211 GLU 213 -1.17137
-203 LEU 211 ILE 214 -0.61243
-204 MET 212 ILE 214 -1.20482
-205 MET 212 ALA 215 -0.54760
-206 GLU 213 ALA 215 -0.95735
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 174 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 47 52 72 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 95 100 114 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 48 53 73 68
- beta 53 56 67 64
- beta 96 101 115 110
- helix 122 133
- helix 136 161
- helix 175 191
- helix 194 209
- helix 210 216
- roznica 0.364623156419749 1
- roznica 0.363760122119194 1
- roznica 0.362928035642348 1
- roznica 0.362126605829621 1
- roznica 0.361355459794468 1
- roznica 0.360614145961511 1
- roznica 0.359902137958786 1
- roznica 0.359218839352902 1
- roznica 0.358563589199233 1
- roznica 0.357935668281192 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 ILE 51
- 40 ILE 14 HIS 52
- 41 GLU 15 MET 17
- 42 GLU 15 GLY 18
- 43 GLU 15 GLY 19
- 44 GLU 15 VAL 20
- 45 GLU 15 MET 21
- 46 GLU 15 LEU 221
- 47 THR 16 GLY 18
- 48 THR 16 GLY 19
- 49 THR 16 LEU 220
- 50 THR 16 LEU 221
- 51 MET 17 GLY 19
- 52 GLY 19 LYS 59
- 53 GLY 19 ARG 60
- 54 GLY 19 ALA 61
- 55 VAL 20 LYS 59
- 56 VAL 20 ARG 60
- 57 THR 23 ILE 25
- 58 ALA 26 ASN 28
- 59 LYS 27 THR 29
- 60 THR 30 PRO 32
- 61 ILE 31 ILE 91
- 62 ILE 31 ASP 92
- 63 PRO 32 ASP 90
- 64 PRO 32 ILE 91
- 65 THR 33 PHE 89
- 66 THR 33 ASP 90
- 67 LYS 34 THR 88
- 68 LYS 34 PHE 89
- 69 HIS 35 VAL 87
- 70 HIS 35 THR 88
- 71 SER 36 GLU 86
- 72 SER 36 VAL 87
- 73 GLN 37 GLU 86
- 74 VAL 38 ASN 218
- 75 PHE 39 PRO 83
- 76 PHE 39 GLN 84
- 77 PHE 39 ASN 218
- 78 PHE 39 ARG 219
- 79 PHE 39 LEU 220
- 80 SER 40 ARG 80
- 81 SER 40 GLY 81
- 82 SER 40 MET 82
- 83 SER 40 PRO 83
- 84 SER 40 ARG 219
- 85 SER 40 LEU 220
- 86 THR 41 GLU 43
- 87 THR 41 ARG 80
- 88 THR 41 LEU 220
- 89 THR 41 LEU 221
- 90 ALA 42 ARG 80
- 91 GLU 43 ASN 45
- 92 GLU 43 PRO 79
- 93 GLU 43 ARG 80
- 94 ASP 44 GLN 46
- 95 ASP 44 PRO 77
- 96 ASP 44 ALA 78
- 97 ASP 44 PRO 79
- 98 ASN 45 SER 47
- 99 ASN 45 PRO 77
-100 GLN 46 ALA 48
-101 SER 47 ASP 73
-102 SER 47 GLY 74
-103 ALA 48 ASN 71
-104 ALA 48 LEU 72
-105 ALA 48 ASP 73
-106 ALA 48 THR 223
-107 VAL 49 PHE 70
-108 VAL 49 ASN 71
-109 VAL 49 LEU 222
-110 VAL 49 THR 223
-111 SER 50 GLN 69
-112 SER 50 PHE 70
-113 SER 50 ASN 71
-114 ILE 51 GLY 68
-115 ILE 51 GLN 69
-116 HIS 52 SER 66
-117 HIS 52 LEU 67
-118 HIS 52 GLY 68
-119 HIS 52 GLN 69
-120 VAL 53 LYS 65
-121 VAL 53 SER 66
-122 VAL 53 LEU 67
-123 LEU 54 ASN 64
-124 LEU 54 LYS 65
-125 LEU 54 SER 66
-126 GLN 55 ASN 64
-127 GLY 56 ARG 58
-128 GLU 57 LYS 59
-129 ARG 58 ARG 60
-130 LYS 59 ALA 61
-131 ARG 60 ALA 62
-132 ARG 60 ASP 63
-133 ALA 61 ASP 63
-134 ALA 62 ASN 64
-135 LYS 65 LEU 67
-136 SER 66 GLY 68
-137 ILE 75 PRO 77
-138 ALA 78 ARG 80
-139 PRO 79 GLY 81
-140 ARG 80 MET 82
-141 GLY 81 PRO 83
-142 ILE 85 ALA 101
-143 ILE 85 LYS 102
-144 GLU 86 SER 100
-145 GLU 86 ALA 101
-146 VAL 87 VAL 99
-147 VAL 87 SER 100
-148 THR 88 HIS 98
-149 THR 88 VAL 99
-150 PHE 89 LEU 97
-151 PHE 89 HIS 98
-152 ASP 90 ILE 96
-153 ASP 90 LEU 97
-154 ILE 91 ALA 93
-155 ILE 91 ASP 94
-156 ILE 91 GLY 95
-157 ILE 91 ILE 96
-158 ILE 91 LEU 97
-159 ASP 92 ASP 94
-160 ASP 92 GLY 95
-161 ALA 93 GLY 95
-162 ASP 94 ILE 96
-163 GLY 95 LYS 115
-164 ILE 96 THR 113
-165 ILE 96 ILE 114
-166 ILE 96 LYS 115
-167 LEU 97 ILE 112
-168 LEU 97 THR 113
-169 HIS 98 LYS 111
-170 HIS 98 ILE 112
-171 HIS 98 THR 113
-172 VAL 99 GLN 110
-173 VAL 99 LYS 111
-174 SER 100 GLU 109
-175 SER 100 GLN 110
-176 ALA 101 LYS 108
-177 ALA 101 GLU 109
-178 LYS 102 LYS 104
-179 LYS 102 ASN 105
-180 LYS 102 SER 106
-181 LYS 102 GLY 107
-182 LYS 102 LYS 108
-183 ASP 103 ASN 105
-184 ASP 103 SER 106
-185 LYS 104 SER 106
-186 ASN 105 GLY 107
-187 ILE 114 ALA 116
-188 ILE 114 SER 117
-189 LYS 115 SER 117
-190 ALA 116 SER 118
-191 LEU 120 GLU 122
-192 LEU 120 ASP 123
-193 LEU 120 GLU 124
-194 ASN 121 ASP 123
-195 ASN 121 GLU 124
-196 GLU 122 GLU 124
-197 GLU 122 ILE 125
-198 ASP 123 ILE 125
-199 ASP 123 GLN 126
-200 GLU 124 GLN 126
-201 GLU 124 LYS 127
-202 ILE 125 LYS 127
-203 ILE 125 MET 128
-204 GLN 126 MET 128
-205 GLN 126 VAL 129
-206 GLN 126 ARG 130
-207 LYS 127 VAL 129
-208 LYS 127 ARG 130
-209 LYS 127 ASP 131
-210 MET 128 ARG 130
-211 MET 128 ASP 131
-212 VAL 129 ASP 131
-213 VAL 129 ALA 132
-214 ARG 130 ALA 132
-215 ARG 130 GLU 133
-216 ASP 131 GLU 133
-217 ASP 131 ALA 134
-218 ASP 131 ASN 135
-219 ALA 132 ALA 134
-220 ALA 132 ASN 135
-221 GLU 133 ASN 135
-222 ALA 134 ALA 136
-223 ASN 135 GLU 137
-224 ASN 135 ALA 138
-225 ASN 135 ASP 139
-226 ALA 136 ALA 138
-227 ALA 136 ASP 139
-228 GLU 137 ASP 139
-229 GLU 137 ARG 140
-230 GLU 137 LYS 141
-231 ALA 138 ARG 140
-232 ALA 138 LYS 141
-233 ALA 138 PHE 142
-234 ASP 139 LYS 141
-235 ASP 139 PHE 142
-236 ASP 139 GLU 143
-237 ARG 140 PHE 142
-238 ARG 140 GLU 143
-239 LYS 141 GLU 143
-240 LYS 141 GLU 144
-241 PHE 142 GLU 144
-242 PHE 142 LEU 145
-243 GLU 143 LEU 145
-244 GLU 143 VAL 146
-245 GLU 144 VAL 146
-246 GLU 144 GLN 147
-247 LEU 145 GLN 147
-248 LEU 145 THR 148
-249 LEU 145 ARG 149
-250 VAL 146 THR 148
-251 VAL 146 ARG 149
-252 VAL 146 ASN 150
-253 GLN 147 ARG 149
-254 GLN 147 ASN 150
-255 THR 148 ASN 150
-256 THR 148 GLN 151
-257 ARG 149 GLN 151
-258 ARG 149 GLY 152
-259 ASN 150 GLY 152
-260 ASN 150 ASP 153
-261 GLN 151 ASP 153
-262 GLN 151 HIS 154
-263 GLN 151 LEU 155
-264 GLY 152 HIS 154
-265 GLY 152 LEU 155
-266 GLY 152 LEU 156
-267 ASP 153 LEU 155
-268 ASP 153 LEU 156
-269 ASP 153 HIS 157
-270 HIS 154 LEU 156
-271 HIS 154 HIS 157
-272 HIS 154 SER 158
-273 LEU 155 HIS 157
-274 LEU 155 SER 158
-275 LEU 155 THR 159
-276 LEU 156 SER 158
-277 LEU 156 THR 159
-278 HIS 157 THR 159
-279 HIS 157 ARG 160
-280 SER 158 ARG 160
-281 SER 158 LYS 161
-282 THR 159 LYS 161
-283 THR 159 GLN 162
-284 ARG 160 GLN 162
-285 ARG 160 VAL 163
-286 LYS 161 VAL 163
-287 LYS 161 GLU 164
-288 GLN 162 GLU 164
-289 GLN 162 GLU 165
-290 VAL 163 GLU 165
-291 VAL 163 ALA 166
-292 GLU 164 ALA 166
-293 GLU 165 GLY 167
-294 ALA 166 ASP 168
-295 ALA 166 LYS 169
-296 GLY 167 LYS 169
-297 ASP 168 LEU 170
-298 LEU 170 ALA 172
-299 LEU 170 ASP 173
-300 LEU 170 ASP 174
-301 PRO 171 ASP 173
-302 PRO 171 ASP 174
-303 PRO 171 LYS 175
-304 ALA 172 ASP 174
-305 ALA 172 LYS 175
-306 ASP 173 LYS 175
-307 ASP 173 THR 176
-308 ASP 174 THR 176
-309 ASP 174 ALA 177
-310 LYS 175 ALA 177
-311 LYS 175 ILE 178
-312 THR 176 ILE 178
-313 THR 176 GLU 179
-314 ALA 177 GLU 179
-315 ALA 177 SER 180
-316 ALA 177 ALA 181
-317 ILE 178 SER 180
-318 ILE 178 ALA 181
-319 ILE 178 LEU 182
-320 GLU 179 ALA 181
-321 GLU 179 LEU 182
-322 SER 180 LEU 182
-323 SER 180 THR 183
-324 ALA 181 THR 183
-325 ALA 181 ALA 184
-326 LEU 182 ALA 184
-327 LEU 182 LEU 185
-328 THR 183 LEU 185
-329 THR 183 GLU 186
-330 ALA 184 GLU 186
-331 ALA 184 THR 187
-332 ALA 184 ALA 188
-333 LEU 185 THR 187
-334 LEU 185 ALA 188
-335 GLU 186 ALA 188
-336 GLU 186 LEU 189
-337 THR 187 LEU 189
-338 THR 187 LYS 190
-339 ALA 188 LYS 190
-340 LEU 189 GLY 191
-341 GLY 191 ASP 193
-342 GLU 192 LYS 194
-343 ASP 193 ALA 195
-344 ASP 193 ALA 196
-345 LYS 194 ALA 196
-346 LYS 194 ILE 197
-347 LYS 194 GLU 198
-348 ALA 195 ILE 197
-349 ALA 195 GLU 198
-350 ALA 195 ALA 199
-351 ALA 196 GLU 198
-352 ALA 196 ALA 199
-353 ILE 197 ALA 199
-354 ILE 197 LYS 200
-355 GLU 198 LYS 200
-356 GLU 198 MET 201
-357 ALA 199 MET 201
-358 ALA 199 GLN 202
-359 LYS 200 GLN 202
-360 LYS 200 GLU 203
-361 MET 201 GLU 203
-362 MET 201 LEU 204
-363 MET 201 ALA 205
-364 GLN 202 LEU 204
-365 GLN 202 ALA 205
-366 GLU 203 ALA 205
-367 GLU 203 GLN 206
-368 LEU 204 GLN 206
-369 LEU 204 VAL 207
-370 ALA 205 VAL 207
-371 ALA 205 SER 208
-372 GLN 206 SER 208
-373 VAL 207 GLN 209
-374 SER 208 LYS 210
-375 SER 208 LEU 211
-376 GLN 209 LEU 211
-377 GLN 209 MET 212
-378 LYS 210 MET 212
-379 LYS 210 GLU 213
-380 LYS 210 ILE 214
-381 LEU 211 GLU 213
-382 LEU 211 ILE 214
-383 LEU 211 ALA 215
-384 MET 212 ILE 214
-385 MET 212 ALA 215
-386 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -209.319610716385
- VDW energy between peptide-group centers: -395.054941593514
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.60976
- 2 VAL 7 ASN 28 -0.67102
- 3 VAL 7 THR 29 -0.62885
- 4 THR 8 LYS 27 -0.30992
- 5 PRO 9 LYS 27 -0.41142
- 6 LEU 10 ALA 26 -0.44242
- 7 LEU 10 GLN 55 -0.50126
- 8 LEU 10 GLY 56 -0.31024
- 9 SER 11 ILE 25 -0.72084
- 10 SER 11 GLN 55 -0.95760
- 11 LEU 12 THR 23 -0.46631
- 12 LEU 12 LEU 24 -0.37812
- 13 LEU 12 LEU 54 -0.64033
- 14 GLY 13 THR 22 -0.33855
- 15 GLY 13 VAL 53 -0.54463
- 16 ILE 14 MET 21 -0.37666
- 17 GLU 15 GLY 19 -0.52205
- 18 GLU 15 VAL 20 -0.91198
- 19 THR 16 GLY 18 -1.41913
- 20 GLY 19 ARG 60 -0.65738
- 21 VAL 20 LYS 59 -0.43184
- 22 VAL 20 ARG 60 -0.64152
- 23 ALA 26 ASN 28 -0.51899
- 24 PRO 32 ILE 91 -0.38101
- 25 THR 33 ASP 90 -0.48217
- 26 LYS 34 THR 88 -0.33594
- 27 LYS 34 PHE 89 -0.47297
- 28 HIS 35 THR 88 -0.47605
- 29 SER 36 VAL 87 -0.43893
- 30 PHE 39 ARG 219 -0.89293
- 31 THR 41 ARG 80 -0.31823
- 32 GLU 43 ASN 45 -0.72066
- 33 GLU 43 PRO 79 -0.49521
- 34 ASP 44 ALA 78 -0.30418
- 35 SER 47 ASP 73 -0.32918
- 36 SER 47 GLY 74 -0.34462
- 37 ALA 48 LEU 72 -0.40637
- 38 VAL 49 ASN 71 -0.30263
- 39 VAL 49 THR 223 -0.77539
- 40 SER 50 PHE 70 -0.70964
- 41 ILE 51 GLN 69 -0.86205
- 42 HIS 52 GLY 68 -0.64028
- 43 VAL 53 SER 66 -0.96472
- 44 LEU 54 ASN 64 -0.36237
- 45 LEU 54 LYS 65 -0.59761
- 46 GLN 55 ASN 64 -0.30116
- 47 ARG 60 ALA 62 -0.97416
- 48 ALA 61 ASP 63 -0.86507
- 49 ILE 85 ALA 101 -0.57143
- 50 PHE 89 HIS 98 -0.42115
- 51 ASP 90 LEU 97 -0.68089
- 52 ILE 91 GLY 95 -0.47210
- 53 ILE 91 ILE 96 -0.43166
- 54 ASP 92 ASP 94 -0.96051
- 55 ILE 96 ILE 114 -0.35332
- 56 LEU 97 THR 113 -0.51267
- 57 HIS 98 ILE 112 -0.55120
- 58 VAL 99 LYS 111 -0.48240
- 59 SER 100 GLU 109 -0.41178
- 60 SER 100 GLN 110 -0.50087
- 61 ALA 101 LYS 108 -0.36603
- 62 LYS 102 GLY 107 -0.62763
- 63 LYS 102 LYS 108 -0.30480
- 64 ASP 103 ASN 105 -0.67152
- 65 LYS 115 SER 117 -0.88840
- 66 LEU 120 GLU 124 -0.38299
- 67 ASN 121 ASP 123 -0.98187
- 68 ASN 121 GLU 124 -0.46476
- 69 GLU 122 GLU 124 -1.11342
- 70 GLU 122 ILE 125 -0.45766
- 71 ASP 123 ILE 125 -1.13512
- 72 ASP 123 GLN 126 -0.48970
- 73 GLU 124 GLN 126 -1.65823
- 74 GLU 124 LYS 127 -0.64431
- 75 ILE 125 LYS 127 -1.34448
- 76 ILE 125 MET 128 -0.40738
- 77 GLN 126 MET 128 -1.08313
- 78 GLN 126 VAL 129 -0.62131
- 79 LYS 127 VAL 129 -1.58236
- 80 LYS 127 ARG 130 -0.56393
- 81 MET 128 ARG 130 -0.86297
- 82 MET 128 ASP 131 -0.44763
- 83 VAL 129 ASP 131 -0.96557
- 84 ARG 130 ALA 132 -0.58458
- 85 ARG 130 GLU 133 -0.32140
- 86 ASP 131 GLU 133 -1.46577
- 87 ASP 131 ALA 134 -0.46124
- 88 ALA 132 ALA 134 -0.94108
- 89 ALA 132 ASN 135 -0.51124
- 90 GLU 133 ASN 135 -1.07571
- 91 ASN 135 GLU 137 -1.30172
- 92 ASN 135 ALA 138 -0.52017
- 93 ALA 136 ALA 138 -1.08898
- 94 ALA 136 ASP 139 -0.54670
- 95 GLU 137 ASP 139 -1.62332
- 96 GLU 137 ARG 140 -0.59611
- 97 ALA 138 ARG 140 -1.37224
- 98 ALA 138 LYS 141 -0.59835
- 99 ASP 139 LYS 141 -1.13685
-100 ASP 139 PHE 142 -0.42514
-101 ARG 140 PHE 142 -0.77980
-102 ARG 140 GLU 143 -0.47725
-103 LYS 141 GLU 143 -1.53920
-104 LYS 141 GLU 144 -0.41145
-105 PHE 142 GLU 144 -0.80749
-106 PHE 142 LEU 145 -0.37701
-107 GLU 143 LEU 145 -1.28065
-108 GLU 143 VAL 146 -0.38779
-109 GLU 144 VAL 146 -0.80280
-110 GLU 144 GLN 147 -0.35822
-111 LEU 145 GLN 147 -1.04724
-112 LEU 145 THR 148 -0.39251
-113 VAL 146 THR 148 -0.73679
-114 VAL 146 ARG 149 -0.46790
-115 GLN 147 ARG 149 -1.24919
-116 GLN 147 ASN 150 -0.48104
-117 THR 148 ASN 150 -0.92589
-118 THR 148 GLN 151 -0.34059
-119 ARG 149 GLN 151 -1.30439
-120 ARG 149 GLY 152 -0.48092
-121 ASN 150 GLY 152 -1.10971
-122 ASN 150 ASP 153 -0.36539
-123 GLN 151 ASP 153 -1.18921
-124 GLN 151 HIS 154 -0.56380
-125 GLY 152 HIS 154 -1.89409
-126 GLY 152 LEU 155 -0.74737
-127 ASP 153 LEU 155 -1.19924
-128 ASP 153 LEU 156 -0.52885
-129 HIS 154 LEU 156 -1.07282
-130 HIS 154 HIS 157 -0.53154
-131 LEU 155 HIS 157 -0.95491
-132 LEU 155 SER 158 -0.51623
-133 LEU 156 SER 158 -0.97320
-134 LEU 156 THR 159 -0.49117
-135 HIS 157 THR 159 -0.96502
-136 SER 158 ARG 160 -0.64759
-137 SER 158 LYS 161 -0.42254
-138 THR 159 LYS 161 -1.26650
-139 THR 159 GLN 162 -0.30859
-140 ARG 160 GLN 162 -0.54220
-141 LYS 161 VAL 163 -1.10304
-142 LYS 161 GLU 164 -0.35810
-143 GLN 162 GLU 164 -0.89088
-144 GLN 162 GLU 165 -0.34218
-145 VAL 163 GLU 165 -1.22196
-146 VAL 163 ALA 166 -0.47202
-147 GLU 164 ALA 166 -1.15492
-148 ALA 166 ASP 168 -1.03282
-149 ALA 166 LYS 169 -0.46066
-150 GLY 167 LYS 169 -0.68909
-151 PRO 171 ASP 173 -1.16371
-152 PRO 171 ASP 174 -0.62200
-153 ALA 172 ASP 174 -1.39622
-154 ALA 172 LYS 175 -0.48146
-155 ASP 173 LYS 175 -0.87846
-156 ASP 174 THR 176 -0.77071
-157 LYS 175 ALA 177 -0.81319
-158 LYS 175 ILE 178 -0.38943
-159 THR 176 ILE 178 -0.97293
-160 THR 176 GLU 179 -0.38319
-161 ALA 177 GLU 179 -1.01099
-162 ALA 177 SER 180 -0.54961
-163 ILE 178 SER 180 -1.39434
-164 ILE 178 ALA 181 -0.62840
-165 GLU 179 ALA 181 -1.07417
-166 GLU 179 LEU 182 -0.41586
-167 SER 180 LEU 182 -1.01220
-168 SER 180 THR 183 -0.40668
-169 ALA 181 THR 183 -1.04920
-170 ALA 181 ALA 184 -0.45743
-171 LEU 182 ALA 184 -1.13874
-172 LEU 182 LEU 185 -0.49540
-173 THR 183 LEU 185 -1.13787
-174 THR 183 GLU 186 -0.42837
-175 ALA 184 GLU 186 -1.08924
-176 ALA 184 THR 187 -0.55952
-177 LEU 185 THR 187 -1.33159
-178 LEU 185 ALA 188 -0.52878
-179 GLU 186 ALA 188 -1.02502
-180 GLU 186 LEU 189 -0.34669
-181 THR 187 LEU 189 -1.08144
-182 ALA 188 LYS 190 -0.70095
-183 ASP 193 ALA 195 -1.07080
-184 ASP 193 ALA 196 -0.42566
-185 LYS 194 ALA 196 -1.15321
-186 LYS 194 ILE 197 -0.58752
-187 ALA 195 ILE 197 -1.38152
-188 ALA 195 GLU 198 -0.76591
-189 ALA 196 GLU 198 -1.30376
-190 ALA 196 ALA 199 -0.36900
-191 ILE 197 ALA 199 -0.74370
-192 ILE 197 LYS 200 -0.37921
-193 GLU 198 LYS 200 -1.10057
-194 GLU 198 MET 201 -0.39959
-195 ALA 199 MET 201 -0.94734
-196 ALA 199 GLN 202 -0.47824
-197 LYS 200 GLN 202 -1.87787
-198 LYS 200 GLU 203 -0.59156
-199 MET 201 GLU 203 -1.12540
-200 MET 201 LEU 204 -0.50723
-201 GLN 202 LEU 204 -1.41138
-202 GLN 202 ALA 205 -0.66689
-203 GLU 203 ALA 205 -1.25474
-204 GLU 203 GLN 206 -0.38100
-205 LEU 204 GLN 206 -0.92760
-206 LEU 204 VAL 207 -0.40110
-207 ALA 205 VAL 207 -0.73610
-208 SER 208 LYS 210 -0.89439
-209 SER 208 LEU 211 -0.35766
-210 GLN 209 LEU 211 -0.81505
-211 GLN 209 MET 212 -0.34977
-212 LYS 210 MET 212 -1.22110
-213 LYS 210 GLU 213 -0.46613
-214 LEU 211 GLU 213 -1.16499
-215 LEU 211 ILE 214 -0.60448
-216 MET 212 ILE 214 -1.18374
-217 MET 212 ALA 215 -0.54705
-218 GLU 213 ALA 215 -0.97090
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.60976
- 2 VAL 7 ASN 28 -0.67102
- 3 PRO 9 LYS 27 -0.41142
- 4 LEU 10 ALA 26 -0.44242
- 5 LEU 10 GLY 56 -0.31024
- 6 SER 11 ILE 25 -0.72084
- 7 SER 11 GLN 55 -0.95760
- 8 LEU 12 THR 23 -0.46631
- 9 LEU 12 LEU 54 -0.64033
- 10 GLY 13 THR 22 -0.33855
- 11 GLY 13 VAL 53 -0.54463
- 12 ILE 14 MET 21 -0.37666
- 13 GLU 15 VAL 20 -0.91198
- 14 THR 16 GLY 18 -1.41913
- 15 GLY 19 ARG 60 -0.65738
- 16 VAL 20 LYS 59 -0.43184
- 17 ALA 26 ASN 28 -0.51899
- 18 PRO 32 ILE 91 -0.38101
- 19 THR 33 ASP 90 -0.48217
- 20 LYS 34 PHE 89 -0.47297
- 21 HIS 35 THR 88 -0.47605
- 22 SER 36 VAL 87 -0.43893
- 23 PHE 39 ARG 219 -0.89293
- 24 THR 41 ARG 80 -0.31823
- 25 GLU 43 ASN 45 -0.72066
- 26 GLU 43 PRO 79 -0.49521
- 27 ASP 44 ALA 78 -0.30418
- 28 SER 47 GLY 74 -0.34462
- 29 ALA 48 LEU 72 -0.40637
- 30 VAL 49 ASN 71 -0.30263
- 31 VAL 49 THR 223 -0.77539
- 32 SER 50 PHE 70 -0.70964
- 33 ILE 51 GLN 69 -0.86205
- 34 HIS 52 GLY 68 -0.64028
- 35 VAL 53 SER 66 -0.96472
- 36 LEU 54 LYS 65 -0.59761
- 37 GLN 55 ASN 64 -0.30116
- 38 ARG 60 ALA 62 -0.97416
- 39 ALA 61 ASP 63 -0.86507
- 40 ILE 85 ALA 101 -0.57143
- 41 PHE 89 HIS 98 -0.42115
- 42 ASP 90 LEU 97 -0.68089
- 43 ILE 91 GLY 95 -0.47210
- 44 ASP 92 ASP 94 -0.96051
- 45 ILE 96 ILE 114 -0.35332
- 46 LEU 97 THR 113 -0.51267
- 47 HIS 98 ILE 112 -0.55120
- 48 VAL 99 LYS 111 -0.48240
- 49 SER 100 GLN 110 -0.50087
- 50 ALA 101 LYS 108 -0.36603
- 51 LYS 102 GLY 107 -0.62763
- 52 ASP 103 ASN 105 -0.67152
- 53 LYS 115 SER 117 -0.88840
- 54 LEU 120 GLU 124 -0.38299
- 55 ASN 121 ASP 123 -0.98187
- 56 ASN 121 GLU 124 -0.46476
- 57 GLU 122 GLU 124 -1.11342
- 58 GLU 122 ILE 125 -0.45766
- 59 ASP 123 ILE 125 -1.13512
- 60 ASP 123 GLN 126 -0.48970
- 61 GLU 124 GLN 126 -1.65823
- 62 GLU 124 LYS 127 -0.64431
- 63 ILE 125 LYS 127 -1.34448
- 64 ILE 125 MET 128 -0.40738
- 65 GLN 126 MET 128 -1.08313
- 66 GLN 126 VAL 129 -0.62131
- 67 LYS 127 VAL 129 -1.58236
- 68 LYS 127 ARG 130 -0.56393
- 69 MET 128 ARG 130 -0.86297
- 70 MET 128 ASP 131 -0.44763
- 71 VAL 129 ASP 131 -0.96557
- 72 ARG 130 ALA 132 -0.58458
- 73 ARG 130 GLU 133 -0.32140
- 74 ASP 131 GLU 133 -1.46577
- 75 ASP 131 ALA 134 -0.46124
- 76 ALA 132 ALA 134 -0.94108
- 77 ALA 132 ASN 135 -0.51124
- 78 GLU 133 ASN 135 -1.07571
- 79 ASN 135 GLU 137 -1.30172
- 80 ASN 135 ALA 138 -0.52017
- 81 ALA 136 ALA 138 -1.08898
- 82 ALA 136 ASP 139 -0.54670
- 83 GLU 137 ASP 139 -1.62332
- 84 GLU 137 ARG 140 -0.59611
- 85 ALA 138 ARG 140 -1.37224
- 86 ALA 138 LYS 141 -0.59835
- 87 ASP 139 LYS 141 -1.13685
- 88 ASP 139 PHE 142 -0.42514
- 89 ARG 140 PHE 142 -0.77980
- 90 ARG 140 GLU 143 -0.47725
- 91 LYS 141 GLU 143 -1.53920
- 92 LYS 141 GLU 144 -0.41145
- 93 PHE 142 GLU 144 -0.80749
- 94 PHE 142 LEU 145 -0.37701
- 95 GLU 143 LEU 145 -1.28065
- 96 GLU 143 VAL 146 -0.38779
- 97 GLU 144 VAL 146 -0.80280
- 98 GLU 144 GLN 147 -0.35822
- 99 LEU 145 GLN 147 -1.04724
-100 LEU 145 THR 148 -0.39251
-101 VAL 146 THR 148 -0.73679
-102 VAL 146 ARG 149 -0.46790
-103 GLN 147 ARG 149 -1.24919
-104 GLN 147 ASN 150 -0.48104
-105 THR 148 ASN 150 -0.92589
-106 THR 148 GLN 151 -0.34059
-107 ARG 149 GLN 151 -1.30439
-108 ARG 149 GLY 152 -0.48092
-109 ASN 150 GLY 152 -1.10971
-110 ASN 150 ASP 153 -0.36539
-111 GLN 151 ASP 153 -1.18921
-112 GLN 151 HIS 154 -0.56380
-113 GLY 152 HIS 154 -1.89409
-114 GLY 152 LEU 155 -0.74737
-115 ASP 153 LEU 155 -1.19924
-116 ASP 153 LEU 156 -0.52885
-117 HIS 154 LEU 156 -1.07282
-118 HIS 154 HIS 157 -0.53154
-119 LEU 155 HIS 157 -0.95491
-120 LEU 155 SER 158 -0.51623
-121 LEU 156 SER 158 -0.97320
-122 LEU 156 THR 159 -0.49117
-123 HIS 157 THR 159 -0.96502
-124 SER 158 ARG 160 -0.64759
-125 SER 158 LYS 161 -0.42254
-126 THR 159 LYS 161 -1.26650
-127 THR 159 GLN 162 -0.30859
-128 ARG 160 GLN 162 -0.54220
-129 LYS 161 VAL 163 -1.10304
-130 LYS 161 GLU 164 -0.35810
-131 GLN 162 GLU 164 -0.89088
-132 GLN 162 GLU 165 -0.34218
-133 VAL 163 GLU 165 -1.22196
-134 VAL 163 ALA 166 -0.47202
-135 GLU 164 ALA 166 -1.15492
-136 ALA 166 ASP 168 -1.03282
-137 ALA 166 LYS 169 -0.46066
-138 GLY 167 LYS 169 -0.68909
-139 PRO 171 ASP 173 -1.16371
-140 PRO 171 ASP 174 -0.62200
-141 ALA 172 ASP 174 -1.39622
-142 ALA 172 LYS 175 -0.48146
-143 ASP 173 LYS 175 -0.87846
-144 ASP 174 THR 176 -0.77071
-145 LYS 175 ALA 177 -0.81319
-146 LYS 175 ILE 178 -0.38943
-147 THR 176 ILE 178 -0.97293
-148 THR 176 GLU 179 -0.38319
-149 ALA 177 GLU 179 -1.01099
-150 ALA 177 SER 180 -0.54961
-151 ILE 178 SER 180 -1.39434
-152 ILE 178 ALA 181 -0.62840
-153 GLU 179 ALA 181 -1.07417
-154 GLU 179 LEU 182 -0.41586
-155 SER 180 LEU 182 -1.01220
-156 SER 180 THR 183 -0.40668
-157 ALA 181 THR 183 -1.04920
-158 ALA 181 ALA 184 -0.45743
-159 LEU 182 ALA 184 -1.13874
-160 LEU 182 LEU 185 -0.49540
-161 THR 183 LEU 185 -1.13787
-162 THR 183 GLU 186 -0.42837
-163 ALA 184 GLU 186 -1.08924
-164 ALA 184 THR 187 -0.55952
-165 LEU 185 THR 187 -1.33159
-166 LEU 185 ALA 188 -0.52878
-167 GLU 186 ALA 188 -1.02502
-168 GLU 186 LEU 189 -0.34669
-169 THR 187 LEU 189 -1.08144
-170 ALA 188 LYS 190 -0.70095
-171 ASP 193 ALA 195 -1.07080
-172 ASP 193 ALA 196 -0.42566
-173 LYS 194 ALA 196 -1.15321
-174 LYS 194 ILE 197 -0.58752
-175 ALA 195 ILE 197 -1.38152
-176 ALA 195 GLU 198 -0.76591
-177 ALA 196 GLU 198 -1.30376
-178 ALA 196 ALA 199 -0.36900
-179 ILE 197 ALA 199 -0.74370
-180 ILE 197 LYS 200 -0.37921
-181 GLU 198 LYS 200 -1.10057
-182 GLU 198 MET 201 -0.39959
-183 ALA 199 MET 201 -0.94734
-184 ALA 199 GLN 202 -0.47824
-185 LYS 200 GLN 202 -1.87787
-186 LYS 200 GLU 203 -0.59156
-187 MET 201 GLU 203 -1.12540
-188 MET 201 LEU 204 -0.50723
-189 GLN 202 LEU 204 -1.41138
-190 GLN 202 ALA 205 -0.66689
-191 GLU 203 ALA 205 -1.25474
-192 GLU 203 GLN 206 -0.38100
-193 LEU 204 GLN 206 -0.92760
-194 LEU 204 VAL 207 -0.40110
-195 ALA 205 VAL 207 -0.73610
-196 SER 208 LYS 210 -0.89439
-197 SER 208 LEU 211 -0.35766
-198 GLN 209 LEU 211 -0.81505
-199 GLN 209 MET 212 -0.34977
-200 LYS 210 MET 212 -1.22110
-201 LYS 210 GLU 213 -0.46613
-202 LEU 211 GLU 213 -1.16499
-203 LEU 211 ILE 214 -0.60448
-204 MET 212 ILE 214 -1.18374
-205 MET 212 ALA 215 -0.54705
-206 GLU 213 ALA 215 -0.97090
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 174 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 47 52 72 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 95 100 114 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 48 53 73 68
- beta 53 56 67 64
- beta 96 101 115 110
- helix 122 133
- helix 136 161
- helix 175 191
- helix 194 209
- helix 210 216
- roznica 0.357334112375177 1
- roznica 0.356758300788662 1
- roznica 0.356207382483596 1
- roznica 0.355680478974711 1
- roznica 0.355176692987242 1
- roznica 0.354695117288232 1
- roznica 0.354234843569282 1
- roznica 0.353794971290928 1
- roznica 0.353374616361860 1
- roznica 0.352972919569277 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 ILE 51
- 40 ILE 14 HIS 52
- 41 GLU 15 MET 17
- 42 GLU 15 GLY 18
- 43 GLU 15 GLY 19
- 44 GLU 15 VAL 20
- 45 GLU 15 MET 21
- 46 GLU 15 LEU 221
- 47 THR 16 GLY 18
- 48 THR 16 GLY 19
- 49 THR 16 LEU 220
- 50 THR 16 LEU 221
- 51 MET 17 GLY 19
- 52 GLY 19 LYS 59
- 53 GLY 19 ARG 60
- 54 GLY 19 ALA 61
- 55 VAL 20 LYS 59
- 56 VAL 20 ARG 60
- 57 THR 23 ILE 25
- 58 ALA 26 ASN 28
- 59 LYS 27 THR 29
- 60 THR 30 PRO 32
- 61 ILE 31 ILE 91
- 62 ILE 31 ASP 92
- 63 PRO 32 ASP 90
- 64 PRO 32 ILE 91
- 65 THR 33 PHE 89
- 66 THR 33 ASP 90
- 67 LYS 34 THR 88
- 68 LYS 34 PHE 89
- 69 HIS 35 VAL 87
- 70 HIS 35 THR 88
- 71 SER 36 GLU 86
- 72 SER 36 VAL 87
- 73 GLN 37 GLU 86
- 74 VAL 38 ASN 218
- 75 PHE 39 PRO 83
- 76 PHE 39 GLN 84
- 77 PHE 39 ASN 218
- 78 PHE 39 ARG 219
- 79 PHE 39 LEU 220
- 80 SER 40 ARG 80
- 81 SER 40 GLY 81
- 82 SER 40 MET 82
- 83 SER 40 PRO 83
- 84 SER 40 ARG 219
- 85 SER 40 LEU 220
- 86 THR 41 GLU 43
- 87 THR 41 ARG 80
- 88 THR 41 LEU 220
- 89 THR 41 LEU 221
- 90 ALA 42 ARG 80
- 91 GLU 43 ASN 45
- 92 GLU 43 PRO 79
- 93 GLU 43 ARG 80
- 94 ASP 44 GLN 46
- 95 ASP 44 PRO 77
- 96 ASP 44 ALA 78
- 97 ASP 44 PRO 79
- 98 ASN 45 SER 47
- 99 ASN 45 PRO 77
-100 GLN 46 ALA 48
-101 SER 47 ASP 73
-102 SER 47 GLY 74
-103 ALA 48 ASN 71
-104 ALA 48 LEU 72
-105 ALA 48 ASP 73
-106 ALA 48 THR 223
-107 VAL 49 PHE 70
-108 VAL 49 ASN 71
-109 VAL 49 LEU 222
-110 VAL 49 THR 223
-111 SER 50 GLN 69
-112 SER 50 PHE 70
-113 SER 50 ASN 71
-114 ILE 51 GLY 68
-115 ILE 51 GLN 69
-116 ILE 51 PHE 70
-117 HIS 52 SER 66
-118 HIS 52 LEU 67
-119 HIS 52 GLY 68
-120 HIS 52 GLN 69
-121 VAL 53 LYS 65
-122 VAL 53 SER 66
-123 VAL 53 LEU 67
-124 LEU 54 ASN 64
-125 LEU 54 LYS 65
-126 LEU 54 SER 66
-127 GLN 55 ASN 64
-128 GLY 56 ARG 58
-129 GLU 57 LYS 59
-130 ARG 58 ARG 60
-131 LYS 59 ALA 61
-132 ARG 60 ALA 62
-133 ARG 60 ASP 63
-134 ALA 61 ASP 63
-135 ALA 62 ASN 64
-136 LYS 65 LEU 67
-137 SER 66 GLY 68
-138 ILE 75 PRO 77
-139 ALA 78 ARG 80
-140 PRO 79 GLY 81
-141 ARG 80 MET 82
-142 GLY 81 PRO 83
-143 ILE 85 ALA 101
-144 ILE 85 LYS 102
-145 GLU 86 SER 100
-146 GLU 86 ALA 101
-147 VAL 87 VAL 99
-148 VAL 87 SER 100
-149 THR 88 HIS 98
-150 THR 88 VAL 99
-151 PHE 89 LEU 97
-152 PHE 89 HIS 98
-153 ASP 90 ILE 96
-154 ASP 90 LEU 97
-155 ILE 91 ALA 93
-156 ILE 91 ASP 94
-157 ILE 91 GLY 95
-158 ILE 91 ILE 96
-159 ILE 91 LEU 97
-160 ASP 92 ASP 94
-161 ASP 92 GLY 95
-162 ALA 93 GLY 95
-163 ASP 94 ILE 96
-164 GLY 95 LYS 115
-165 ILE 96 THR 113
-166 ILE 96 ILE 114
-167 ILE 96 LYS 115
-168 LEU 97 ILE 112
-169 LEU 97 THR 113
-170 HIS 98 LYS 111
-171 HIS 98 ILE 112
-172 HIS 98 THR 113
-173 VAL 99 GLN 110
-174 VAL 99 LYS 111
-175 SER 100 GLU 109
-176 SER 100 GLN 110
-177 ALA 101 LYS 108
-178 ALA 101 GLU 109
-179 LYS 102 LYS 104
-180 LYS 102 ASN 105
-181 LYS 102 SER 106
-182 LYS 102 GLY 107
-183 LYS 102 LYS 108
-184 ASP 103 ASN 105
-185 ASP 103 SER 106
-186 LYS 104 SER 106
-187 ASN 105 GLY 107
-188 ILE 114 ALA 116
-189 ILE 114 SER 117
-190 LYS 115 SER 117
-191 ALA 116 SER 118
-192 LEU 120 GLU 122
-193 LEU 120 ASP 123
-194 LEU 120 GLU 124
-195 ASN 121 ASP 123
-196 ASN 121 GLU 124
-197 GLU 122 GLU 124
-198 GLU 122 ILE 125
-199 ASP 123 ILE 125
-200 ASP 123 GLN 126
-201 GLU 124 GLN 126
-202 GLU 124 LYS 127
-203 ILE 125 LYS 127
-204 ILE 125 MET 128
-205 GLN 126 MET 128
-206 GLN 126 VAL 129
-207 GLN 126 ARG 130
-208 LYS 127 VAL 129
-209 LYS 127 ARG 130
-210 LYS 127 ASP 131
-211 MET 128 ARG 130
-212 MET 128 ASP 131
-213 VAL 129 ASP 131
-214 VAL 129 ALA 132
-215 ARG 130 ALA 132
-216 ARG 130 GLU 133
-217 ASP 131 GLU 133
-218 ASP 131 ALA 134
-219 ASP 131 ASN 135
-220 ALA 132 ALA 134
-221 ALA 132 ASN 135
-222 GLU 133 ASN 135
-223 ALA 134 ALA 136
-224 ASN 135 GLU 137
-225 ASN 135 ALA 138
-226 ASN 135 ASP 139
-227 ALA 136 ALA 138
-228 ALA 136 ASP 139
-229 GLU 137 ASP 139
-230 GLU 137 ARG 140
-231 GLU 137 LYS 141
-232 ALA 138 ARG 140
-233 ALA 138 LYS 141
-234 ALA 138 PHE 142
-235 ASP 139 LYS 141
-236 ASP 139 PHE 142
-237 ASP 139 GLU 143
-238 ARG 140 PHE 142
-239 ARG 140 GLU 143
-240 LYS 141 GLU 143
-241 LYS 141 GLU 144
-242 PHE 142 GLU 144
-243 PHE 142 LEU 145
-244 GLU 143 LEU 145
-245 GLU 143 VAL 146
-246 GLU 144 VAL 146
-247 GLU 144 GLN 147
-248 LEU 145 GLN 147
-249 LEU 145 THR 148
-250 LEU 145 ARG 149
-251 VAL 146 THR 148
-252 VAL 146 ARG 149
-253 VAL 146 ASN 150
-254 GLN 147 ARG 149
-255 GLN 147 ASN 150
-256 THR 148 ASN 150
-257 THR 148 GLN 151
-258 ARG 149 GLN 151
-259 ARG 149 GLY 152
-260 ASN 150 GLY 152
-261 ASN 150 ASP 153
-262 GLN 151 ASP 153
-263 GLN 151 HIS 154
-264 GLN 151 LEU 155
-265 GLY 152 HIS 154
-266 GLY 152 LEU 155
-267 GLY 152 LEU 156
-268 ASP 153 LEU 155
-269 ASP 153 LEU 156
-270 ASP 153 HIS 157
-271 HIS 154 LEU 156
-272 HIS 154 HIS 157
-273 HIS 154 SER 158
-274 LEU 155 HIS 157
-275 LEU 155 SER 158
-276 LEU 155 THR 159
-277 LEU 156 SER 158
-278 LEU 156 THR 159
-279 HIS 157 THR 159
-280 HIS 157 ARG 160
-281 SER 158 ARG 160
-282 SER 158 LYS 161
-283 THR 159 LYS 161
-284 THR 159 GLN 162
-285 ARG 160 GLN 162
-286 ARG 160 VAL 163
-287 LYS 161 VAL 163
-288 LYS 161 GLU 164
-289 GLN 162 GLU 164
-290 GLN 162 GLU 165
-291 VAL 163 GLU 165
-292 VAL 163 ALA 166
-293 GLU 164 ALA 166
-294 GLU 165 GLY 167
-295 ALA 166 ASP 168
-296 ALA 166 LYS 169
-297 GLY 167 LYS 169
-298 ASP 168 LEU 170
-299 LEU 170 ALA 172
-300 LEU 170 ASP 173
-301 LEU 170 ASP 174
-302 PRO 171 ASP 173
-303 PRO 171 ASP 174
-304 PRO 171 LYS 175
-305 ALA 172 ASP 174
-306 ALA 172 LYS 175
-307 ASP 173 LYS 175
-308 ASP 173 THR 176
-309 ASP 174 THR 176
-310 ASP 174 ALA 177
-311 LYS 175 ALA 177
-312 LYS 175 ILE 178
-313 THR 176 ILE 178
-314 THR 176 GLU 179
-315 ALA 177 GLU 179
-316 ALA 177 SER 180
-317 ALA 177 ALA 181
-318 ILE 178 SER 180
-319 ILE 178 ALA 181
-320 ILE 178 LEU 182
-321 GLU 179 ALA 181
-322 GLU 179 LEU 182
-323 SER 180 LEU 182
-324 SER 180 THR 183
-325 ALA 181 THR 183
-326 ALA 181 ALA 184
-327 LEU 182 ALA 184
-328 LEU 182 LEU 185
-329 THR 183 LEU 185
-330 THR 183 GLU 186
-331 ALA 184 GLU 186
-332 ALA 184 THR 187
-333 ALA 184 ALA 188
-334 LEU 185 THR 187
-335 LEU 185 ALA 188
-336 GLU 186 ALA 188
-337 GLU 186 LEU 189
-338 THR 187 LEU 189
-339 THR 187 LYS 190
-340 ALA 188 LYS 190
-341 LEU 189 GLY 191
-342 GLY 191 ASP 193
-343 GLU 192 LYS 194
-344 ASP 193 ALA 195
-345 ASP 193 ALA 196
-346 LYS 194 ALA 196
-347 LYS 194 ILE 197
-348 LYS 194 GLU 198
-349 ALA 195 ILE 197
-350 ALA 195 GLU 198
-351 ALA 195 ALA 199
-352 ALA 196 GLU 198
-353 ALA 196 ALA 199
-354 ILE 197 ALA 199
-355 ILE 197 LYS 200
-356 GLU 198 LYS 200
-357 GLU 198 MET 201
-358 ALA 199 MET 201
-359 ALA 199 GLN 202
-360 LYS 200 GLN 202
-361 LYS 200 GLU 203
-362 MET 201 GLU 203
-363 MET 201 LEU 204
-364 MET 201 ALA 205
-365 GLN 202 LEU 204
-366 GLN 202 ALA 205
-367 GLU 203 ALA 205
-368 GLU 203 GLN 206
-369 LEU 204 GLN 206
-370 LEU 204 VAL 207
-371 ALA 205 VAL 207
-372 ALA 205 SER 208
-373 GLN 206 SER 208
-374 VAL 207 GLN 209
-375 SER 208 LYS 210
-376 SER 208 LEU 211
-377 GLN 209 LEU 211
-378 GLN 209 MET 212
-379 LYS 210 MET 212
-380 LYS 210 GLU 213
-381 LYS 210 ILE 214
-382 LEU 211 GLU 213
-383 LEU 211 ILE 214
-384 LEU 211 ALA 215
-385 MET 212 ILE 214
-386 MET 212 ALA 215
-387 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -208.933293449899
- VDW energy between peptide-group centers: -396.351557191227
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.60508
- 2 VAL 7 ASN 28 -0.67438
- 3 VAL 7 THR 29 -0.62591
- 4 THR 8 LYS 27 -0.30979
- 5 PRO 9 LYS 27 -0.41060
- 6 LEU 10 ALA 26 -0.43752
- 7 LEU 10 GLN 55 -0.50335
- 8 LEU 10 GLY 56 -0.30971
- 9 SER 11 ILE 25 -0.71741
- 10 SER 11 GLN 55 -0.95287
- 11 LEU 12 THR 23 -0.47138
- 12 LEU 12 LEU 24 -0.37651
- 13 LEU 12 LEU 54 -0.64715
- 14 GLY 13 THR 22 -0.34605
- 15 GLY 13 VAL 53 -0.55199
- 16 ILE 14 MET 21 -0.38078
- 17 GLU 15 GLY 19 -0.50737
- 18 GLU 15 VAL 20 -0.91301
- 19 THR 16 GLY 18 -1.35191
- 20 THR 16 LEU 221 -0.30394
- 21 GLY 19 ARG 60 -0.65452
- 22 VAL 20 LYS 59 -0.42417
- 23 VAL 20 ARG 60 -0.63080
- 24 ALA 26 ASN 28 -0.50857
- 25 PRO 32 ILE 91 -0.37801
- 26 THR 33 ASP 90 -0.48273
- 27 LYS 34 THR 88 -0.33900
- 28 LYS 34 PHE 89 -0.47841
- 29 HIS 35 THR 88 -0.47936
- 30 SER 36 VAL 87 -0.42941
- 31 PHE 39 ARG 219 -0.89442
- 32 THR 41 ARG 80 -0.31821
- 33 GLU 43 ASN 45 -0.73889
- 34 GLU 43 PRO 79 -0.46719
- 35 ASP 44 ALA 78 -0.30331
- 36 SER 47 ASP 73 -0.33190
- 37 SER 47 GLY 74 -0.33604
- 38 ALA 48 LEU 72 -0.40568
- 39 VAL 49 ASN 71 -0.30279
- 40 VAL 49 THR 223 -0.77591
- 41 SER 50 PHE 70 -0.72140
- 42 ILE 51 GLN 69 -0.88453
- 43 HIS 52 GLY 68 -0.63709
- 44 VAL 53 SER 66 -0.95407
- 45 LEU 54 ASN 64 -0.36212
- 46 LEU 54 LYS 65 -0.59412
- 47 GLN 55 ASN 64 -0.30231
- 48 ARG 60 ALA 62 -0.96738
- 49 ALA 61 ASP 63 -0.86713
- 50 ILE 85 ALA 101 -0.56806
- 51 PHE 89 HIS 98 -0.41817
- 52 ASP 90 LEU 97 -0.68184
- 53 ILE 91 GLY 95 -0.47696
- 54 ILE 91 ILE 96 -0.43097
- 55 ASP 92 ASP 94 -0.95647
- 56 ILE 96 ILE 114 -0.35653
- 57 LEU 97 THR 113 -0.51572
- 58 HIS 98 ILE 112 -0.55081
- 59 VAL 99 LYS 111 -0.48433
- 60 SER 100 GLU 109 -0.41046
- 61 SER 100 GLN 110 -0.49843
- 62 ALA 101 LYS 108 -0.36840
- 63 LYS 102 GLY 107 -0.61854
- 64 LYS 102 LYS 108 -0.30446
- 65 ASP 103 ASN 105 -0.67466
- 66 LYS 115 SER 117 -0.88213
- 67 LEU 120 GLU 124 -0.37541
- 68 ASN 121 ASP 123 -0.95473
- 69 ASN 121 GLU 124 -0.44258
- 70 GLU 122 GLU 124 -1.05162
- 71 GLU 122 ILE 125 -0.45941
- 72 ASP 123 ILE 125 -1.20261
- 73 ASP 123 GLN 126 -0.51164
- 74 GLU 124 GLN 126 -1.69390
- 75 GLU 124 LYS 127 -0.66524
- 76 ILE 125 LYS 127 -1.30573
- 77 ILE 125 MET 128 -0.39697
- 78 GLN 126 MET 128 -1.02501
- 79 GLN 126 VAL 129 -0.58867
- 80 LYS 127 VAL 129 -1.50309
- 81 LYS 127 ARG 130 -0.55027
- 82 MET 128 ARG 130 -0.85546
- 83 MET 128 ASP 131 -0.44574
- 84 VAL 129 ASP 131 -0.96288
- 85 ARG 130 ALA 132 -0.61376
- 86 ARG 130 GLU 133 -0.33508
- 87 ASP 131 GLU 133 -1.47208
- 88 ASP 131 ALA 134 -0.46427
- 89 ALA 132 ALA 134 -0.93603
- 90 ALA 132 ASN 135 -0.49049
- 91 GLU 133 ASN 135 -1.02000
- 92 ASN 135 GLU 137 -1.31612
- 93 ASN 135 ALA 138 -0.52606
- 94 ALA 136 ALA 138 -1.08093
- 95 ALA 136 ASP 139 -0.53271
- 96 GLU 137 ASP 139 -1.54050
- 97 GLU 137 ARG 140 -0.57573
- 98 ALA 138 ARG 140 -1.38028
- 99 ALA 138 LYS 141 -0.59749
-100 ASP 139 LYS 141 -1.14592
-101 ASP 139 PHE 142 -0.44710
-102 ARG 140 PHE 142 -0.81516
-103 ARG 140 GLU 143 -0.48712
-104 LYS 141 GLU 143 -1.53141
-105 LYS 141 GLU 144 -0.40469
-106 PHE 142 GLU 144 -0.78563
-107 PHE 142 LEU 145 -0.36734
-108 GLU 143 LEU 145 -1.23294
-109 GLU 143 VAL 146 -0.38069
-110 GLU 144 VAL 146 -0.82050
-111 GLU 144 GLN 147 -0.36053
-112 LEU 145 GLN 147 -1.04644
-113 LEU 145 THR 148 -0.41234
-114 VAL 146 THR 148 -0.77110
-115 VAL 146 ARG 149 -0.48129
-116 GLN 147 ARG 149 -1.24402
-117 GLN 147 ASN 150 -0.47819
-118 THR 148 ASN 150 -0.91318
-119 THR 148 GLN 151 -0.33882
-120 ARG 149 GLN 151 -1.24453
-121 ARG 149 GLY 152 -0.46789
-122 ASN 150 GLY 152 -1.11753
-123 ASN 150 ASP 153 -0.36987
-124 GLN 151 ASP 153 -1.19588
-125 GLN 151 HIS 154 -0.56477
-126 GLY 152 HIS 154 -1.86177
-127 GLY 152 LEU 155 -0.74125
-128 ASP 153 LEU 155 -1.19622
-129 ASP 153 LEU 156 -0.53062
-130 HIS 154 LEU 156 -1.08676
-131 HIS 154 HIS 157 -0.54097
-132 LEU 155 HIS 157 -0.96513
-133 LEU 155 SER 158 -0.51476
-134 LEU 156 SER 158 -0.96247
-135 LEU 156 THR 159 -0.48222
-136 HIS 157 THR 159 -0.95869
-137 SER 158 ARG 160 -0.66423
-138 SER 158 LYS 161 -0.42663
-139 THR 159 LYS 161 -1.26408
-140 THR 159 GLN 162 -0.30422
-141 ARG 160 GLN 162 -0.52470
-142 LYS 161 VAL 163 -1.10731
-143 LYS 161 GLU 164 -0.37156
-144 GLN 162 GLU 164 -0.94101
-145 GLN 162 GLU 165 -0.36130
-146 VAL 163 GLU 165 -1.25014
-147 VAL 163 ALA 166 -0.47107
-148 GLU 164 ALA 166 -1.08384
-149 ALA 166 ASP 168 -1.02444
-150 ALA 166 LYS 169 -0.45870
-151 GLY 167 LYS 169 -0.68744
-152 PRO 171 ASP 173 -1.15550
-153 PRO 171 ASP 174 -0.62122
-154 ALA 172 ASP 174 -1.40581
-155 ALA 172 LYS 175 -0.48862
-156 ASP 173 LYS 175 -0.89238
-157 ASP 174 THR 176 -0.76748
-158 LYS 175 ALA 177 -0.81474
-159 LYS 175 ILE 178 -0.39388
-160 THR 176 ILE 178 -0.99939
-161 THR 176 GLU 179 -0.38440
-162 ALA 177 GLU 179 -1.00313
-163 ALA 177 SER 180 -0.54352
-164 ILE 178 SER 180 -1.38528
-165 ILE 178 ALA 181 -0.62283
-166 GLU 179 ALA 181 -1.07824
-167 GLU 179 LEU 182 -0.41799
-168 SER 180 LEU 182 -1.01797
-169 SER 180 THR 183 -0.41107
-170 ALA 181 THR 183 -1.05288
-171 ALA 181 ALA 184 -0.45794
-172 LEU 182 ALA 184 -1.13377
-173 LEU 182 LEU 185 -0.49406
-174 THR 183 LEU 185 -1.13809
-175 THR 183 GLU 186 -0.42643
-176 ALA 184 GLU 186 -1.08649
-177 ALA 184 THR 187 -0.56343
-178 LEU 185 THR 187 -1.34729
-179 LEU 185 ALA 188 -0.53282
-180 GLU 186 ALA 188 -1.03445
-181 GLU 186 LEU 189 -0.34522
-182 THR 187 LEU 189 -1.07264
-183 ALA 188 LYS 190 -0.68940
-184 ASP 193 ALA 195 -1.07424
-185 ASP 193 ALA 196 -0.42768
-186 LYS 194 ALA 196 -1.16834
-187 LYS 194 ILE 197 -0.58575
-188 ALA 195 ILE 197 -1.37212
-189 ALA 195 GLU 198 -0.76174
-190 ALA 196 GLU 198 -1.29461
-191 ALA 196 ALA 199 -0.37462
-192 ILE 197 ALA 199 -0.76248
-193 ILE 197 LYS 200 -0.38832
-194 GLU 198 LYS 200 -1.11127
-195 GLU 198 MET 201 -0.40078
-196 ALA 199 MET 201 -0.94634
-197 ALA 199 GLN 202 -0.46575
-198 LYS 200 GLN 202 -1.83276
-199 LYS 200 GLU 203 -0.58355
-200 MET 201 GLU 203 -1.13212
-201 MET 201 LEU 204 -0.51350
-202 GLN 202 LEU 204 -1.44888
-203 GLN 202 ALA 205 -0.68031
-204 GLU 203 ALA 205 -1.25884
-205 GLU 203 GLN 206 -0.38022
-206 LEU 204 GLN 206 -0.91714
-207 LEU 204 VAL 207 -0.39122
-208 ALA 205 VAL 207 -0.72651
-209 SER 208 LYS 210 -0.90342
-210 SER 208 LEU 211 -0.36501
-211 GLN 209 LEU 211 -0.82552
-212 GLN 209 MET 212 -0.34997
-213 LYS 210 MET 212 -1.19688
-214 LYS 210 GLU 213 -0.46239
-215 LEU 211 GLU 213 -1.16127
-216 LEU 211 ILE 214 -0.59840
-217 MET 212 ILE 214 -1.16797
-218 MET 212 ALA 215 -0.54632
-219 GLU 213 ALA 215 -0.98039
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.60508
- 2 VAL 7 ASN 28 -0.67438
- 3 PRO 9 LYS 27 -0.41060
- 4 LEU 10 ALA 26 -0.43752
- 5 LEU 10 GLY 56 -0.30971
- 6 SER 11 ILE 25 -0.71741
- 7 SER 11 GLN 55 -0.95287
- 8 LEU 12 THR 23 -0.47138
- 9 LEU 12 LEU 54 -0.64715
- 10 GLY 13 THR 22 -0.34605
- 11 GLY 13 VAL 53 -0.55199
- 12 ILE 14 MET 21 -0.38078
- 13 GLU 15 VAL 20 -0.91301
- 14 THR 16 GLY 18 -1.35191
- 15 THR 16 LEU 221 -0.30394
- 16 GLY 19 ARG 60 -0.65452
- 17 VAL 20 LYS 59 -0.42417
- 18 ALA 26 ASN 28 -0.50857
- 19 PRO 32 ILE 91 -0.37801
- 20 THR 33 ASP 90 -0.48273
- 21 LYS 34 PHE 89 -0.47841
- 22 HIS 35 THR 88 -0.47936
- 23 SER 36 VAL 87 -0.42941
- 24 PHE 39 ARG 219 -0.89442
- 25 THR 41 ARG 80 -0.31821
- 26 GLU 43 ASN 45 -0.73889
- 27 GLU 43 PRO 79 -0.46719
- 28 ASP 44 ALA 78 -0.30331
- 29 SER 47 GLY 74 -0.33604
- 30 ALA 48 LEU 72 -0.40568
- 31 VAL 49 ASN 71 -0.30279
- 32 VAL 49 THR 223 -0.77591
- 33 SER 50 PHE 70 -0.72140
- 34 ILE 51 GLN 69 -0.88453
- 35 HIS 52 GLY 68 -0.63709
- 36 VAL 53 SER 66 -0.95407
- 37 LEU 54 LYS 65 -0.59412
- 38 GLN 55 ASN 64 -0.30231
- 39 ARG 60 ALA 62 -0.96738
- 40 ALA 61 ASP 63 -0.86713
- 41 ILE 85 ALA 101 -0.56806
- 42 PHE 89 HIS 98 -0.41817
- 43 ASP 90 LEU 97 -0.68184
- 44 ILE 91 GLY 95 -0.47696
- 45 ASP 92 ASP 94 -0.95647
- 46 ILE 96 ILE 114 -0.35653
- 47 LEU 97 THR 113 -0.51572
- 48 HIS 98 ILE 112 -0.55081
- 49 VAL 99 LYS 111 -0.48433
- 50 SER 100 GLN 110 -0.49843
- 51 ALA 101 LYS 108 -0.36840
- 52 LYS 102 GLY 107 -0.61854
- 53 ASP 103 ASN 105 -0.67466
- 54 LYS 115 SER 117 -0.88213
- 55 LEU 120 GLU 124 -0.37541
- 56 ASN 121 ASP 123 -0.95473
- 57 ASN 121 GLU 124 -0.44258
- 58 GLU 122 GLU 124 -1.05162
- 59 GLU 122 ILE 125 -0.45941
- 60 ASP 123 ILE 125 -1.20261
- 61 ASP 123 GLN 126 -0.51164
- 62 GLU 124 GLN 126 -1.69390
- 63 GLU 124 LYS 127 -0.66524
- 64 ILE 125 LYS 127 -1.30573
- 65 ILE 125 MET 128 -0.39697
- 66 GLN 126 MET 128 -1.02501
- 67 GLN 126 VAL 129 -0.58867
- 68 LYS 127 VAL 129 -1.50309
- 69 LYS 127 ARG 130 -0.55027
- 70 MET 128 ARG 130 -0.85546
- 71 MET 128 ASP 131 -0.44574
- 72 VAL 129 ASP 131 -0.96288
- 73 ARG 130 ALA 132 -0.61376
- 74 ARG 130 GLU 133 -0.33508
- 75 ASP 131 GLU 133 -1.47208
- 76 ASP 131 ALA 134 -0.46427
- 77 ALA 132 ALA 134 -0.93603
- 78 ALA 132 ASN 135 -0.49049
- 79 GLU 133 ASN 135 -1.02000
- 80 ASN 135 GLU 137 -1.31612
- 81 ASN 135 ALA 138 -0.52606
- 82 ALA 136 ALA 138 -1.08093
- 83 ALA 136 ASP 139 -0.53271
- 84 GLU 137 ASP 139 -1.54050
- 85 GLU 137 ARG 140 -0.57573
- 86 ALA 138 ARG 140 -1.38028
- 87 ALA 138 LYS 141 -0.59749
- 88 ASP 139 LYS 141 -1.14592
- 89 ASP 139 PHE 142 -0.44710
- 90 ARG 140 PHE 142 -0.81516
- 91 ARG 140 GLU 143 -0.48712
- 92 LYS 141 GLU 143 -1.53141
- 93 LYS 141 GLU 144 -0.40469
- 94 PHE 142 GLU 144 -0.78563
- 95 PHE 142 LEU 145 -0.36734
- 96 GLU 143 LEU 145 -1.23294
- 97 GLU 143 VAL 146 -0.38069
- 98 GLU 144 VAL 146 -0.82050
- 99 GLU 144 GLN 147 -0.36053
-100 LEU 145 GLN 147 -1.04644
-101 LEU 145 THR 148 -0.41234
-102 VAL 146 THR 148 -0.77110
-103 VAL 146 ARG 149 -0.48129
-104 GLN 147 ARG 149 -1.24402
-105 GLN 147 ASN 150 -0.47819
-106 THR 148 ASN 150 -0.91318
-107 THR 148 GLN 151 -0.33882
-108 ARG 149 GLN 151 -1.24453
-109 ARG 149 GLY 152 -0.46789
-110 ASN 150 GLY 152 -1.11753
-111 ASN 150 ASP 153 -0.36987
-112 GLN 151 ASP 153 -1.19588
-113 GLN 151 HIS 154 -0.56477
-114 GLY 152 HIS 154 -1.86177
-115 GLY 152 LEU 155 -0.74125
-116 ASP 153 LEU 155 -1.19622
-117 ASP 153 LEU 156 -0.53062
-118 HIS 154 LEU 156 -1.08676
-119 HIS 154 HIS 157 -0.54097
-120 LEU 155 HIS 157 -0.96513
-121 LEU 155 SER 158 -0.51476
-122 LEU 156 SER 158 -0.96247
-123 LEU 156 THR 159 -0.48222
-124 HIS 157 THR 159 -0.95869
-125 SER 158 ARG 160 -0.66423
-126 SER 158 LYS 161 -0.42663
-127 THR 159 LYS 161 -1.26408
-128 THR 159 GLN 162 -0.30422
-129 ARG 160 GLN 162 -0.52470
-130 LYS 161 VAL 163 -1.10731
-131 LYS 161 GLU 164 -0.37156
-132 GLN 162 GLU 164 -0.94101
-133 GLN 162 GLU 165 -0.36130
-134 VAL 163 GLU 165 -1.25014
-135 VAL 163 ALA 166 -0.47107
-136 GLU 164 ALA 166 -1.08384
-137 ALA 166 ASP 168 -1.02444
-138 ALA 166 LYS 169 -0.45870
-139 GLY 167 LYS 169 -0.68744
-140 PRO 171 ASP 173 -1.15550
-141 PRO 171 ASP 174 -0.62122
-142 ALA 172 ASP 174 -1.40581
-143 ALA 172 LYS 175 -0.48862
-144 ASP 173 LYS 175 -0.89238
-145 ASP 174 THR 176 -0.76748
-146 LYS 175 ALA 177 -0.81474
-147 LYS 175 ILE 178 -0.39388
-148 THR 176 ILE 178 -0.99939
-149 THR 176 GLU 179 -0.38440
-150 ALA 177 GLU 179 -1.00313
-151 ALA 177 SER 180 -0.54352
-152 ILE 178 SER 180 -1.38528
-153 ILE 178 ALA 181 -0.62283
-154 GLU 179 ALA 181 -1.07824
-155 GLU 179 LEU 182 -0.41799
-156 SER 180 LEU 182 -1.01797
-157 SER 180 THR 183 -0.41107
-158 ALA 181 THR 183 -1.05288
-159 ALA 181 ALA 184 -0.45794
-160 LEU 182 ALA 184 -1.13377
-161 LEU 182 LEU 185 -0.49406
-162 THR 183 LEU 185 -1.13809
-163 THR 183 GLU 186 -0.42643
-164 ALA 184 GLU 186 -1.08649
-165 ALA 184 THR 187 -0.56343
-166 LEU 185 THR 187 -1.34729
-167 LEU 185 ALA 188 -0.53282
-168 GLU 186 ALA 188 -1.03445
-169 GLU 186 LEU 189 -0.34522
-170 THR 187 LEU 189 -1.07264
-171 ALA 188 LYS 190 -0.68940
-172 ASP 193 ALA 195 -1.07424
-173 ASP 193 ALA 196 -0.42768
-174 LYS 194 ALA 196 -1.16834
-175 LYS 194 ILE 197 -0.58575
-176 ALA 195 ILE 197 -1.37212
-177 ALA 195 GLU 198 -0.76174
-178 ALA 196 GLU 198 -1.29461
-179 ALA 196 ALA 199 -0.37462
-180 ILE 197 ALA 199 -0.76248
-181 ILE 197 LYS 200 -0.38832
-182 GLU 198 LYS 200 -1.11127
-183 GLU 198 MET 201 -0.40078
-184 ALA 199 MET 201 -0.94634
-185 ALA 199 GLN 202 -0.46575
-186 LYS 200 GLN 202 -1.83276
-187 LYS 200 GLU 203 -0.58355
-188 MET 201 GLU 203 -1.13212
-189 MET 201 LEU 204 -0.51350
-190 GLN 202 LEU 204 -1.44888
-191 GLN 202 ALA 205 -0.68031
-192 GLU 203 ALA 205 -1.25884
-193 GLU 203 GLN 206 -0.38022
-194 LEU 204 GLN 206 -0.91714
-195 LEU 204 VAL 207 -0.39122
-196 ALA 205 VAL 207 -0.72651
-197 SER 208 LYS 210 -0.90342
-198 SER 208 LEU 211 -0.36501
-199 GLN 209 LEU 211 -0.82552
-200 GLN 209 MET 212 -0.34997
-201 LYS 210 MET 212 -1.19688
-202 LYS 210 GLU 213 -0.46239
-203 LEU 211 GLU 213 -1.16127
-204 LEU 211 ILE 214 -0.59840
-205 MET 212 ILE 214 -1.16797
-206 MET 212 ALA 215 -0.54632
-207 GLU 213 ALA 215 -0.98039
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 174 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 47 52 72 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 95 100 114 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 48 53 73 68
- beta 53 56 67 64
- beta 96 101 115 110
- helix 122 133
- helix 136 161
- helix 175 191
- helix 194 209
- helix 210 216
- roznica 0.352588766891133 1
- roznica 0.352221661404437 1
- roznica 0.351870865048812 1
- roznica 0.351535694122683 1
- roznica 0.351215525253696 1
- roznica 0.350909800723036 1
- roznica 0.350618033036773 1
- roznica 0.350339808764980 1
- roznica 0.350074791491906 1
-Velocities reset to random values, time 4.00
-Momenta zeroed out, time 4.00
- roznica 0.349844367826205 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 ILE 51
- 40 ILE 14 HIS 52
- 41 GLU 15 MET 17
- 42 GLU 15 GLY 18
- 43 GLU 15 GLY 19
- 44 GLU 15 VAL 20
- 45 GLU 15 MET 21
- 46 GLU 15 LEU 221
- 47 THR 16 GLY 18
- 48 THR 16 GLY 19
- 49 THR 16 LEU 220
- 50 THR 16 LEU 221
- 51 MET 17 GLY 19
- 52 GLY 19 LYS 59
- 53 GLY 19 ARG 60
- 54 GLY 19 ALA 61
- 55 VAL 20 LYS 59
- 56 VAL 20 ARG 60
- 57 THR 23 ILE 25
- 58 ALA 26 ASN 28
- 59 LYS 27 THR 29
- 60 THR 30 PRO 32
- 61 ILE 31 ILE 91
- 62 ILE 31 ASP 92
- 63 PRO 32 ASP 90
- 64 PRO 32 ILE 91
- 65 THR 33 PHE 89
- 66 THR 33 ASP 90
- 67 LYS 34 THR 88
- 68 LYS 34 PHE 89
- 69 HIS 35 VAL 87
- 70 HIS 35 THR 88
- 71 SER 36 GLU 86
- 72 SER 36 VAL 87
- 73 GLN 37 GLU 86
- 74 VAL 38 ASN 218
- 75 PHE 39 PRO 83
- 76 PHE 39 GLN 84
- 77 PHE 39 ASN 218
- 78 PHE 39 ARG 219
- 79 PHE 39 LEU 220
- 80 SER 40 ARG 80
- 81 SER 40 GLY 81
- 82 SER 40 MET 82
- 83 SER 40 PRO 83
- 84 SER 40 ARG 219
- 85 SER 40 LEU 220
- 86 THR 41 GLU 43
- 87 THR 41 ARG 80
- 88 THR 41 LEU 220
- 89 THR 41 LEU 221
- 90 ALA 42 ARG 80
- 91 GLU 43 ASN 45
- 92 GLU 43 PRO 79
- 93 GLU 43 ARG 80
- 94 ASP 44 GLN 46
- 95 ASP 44 PRO 77
- 96 ASP 44 ALA 78
- 97 ASP 44 PRO 79
- 98 ASN 45 SER 47
- 99 ASN 45 PRO 77
-100 GLN 46 ALA 48
-101 SER 47 ASP 73
-102 SER 47 GLY 74
-103 ALA 48 ASN 71
-104 ALA 48 LEU 72
-105 ALA 48 ASP 73
-106 ALA 48 THR 223
-107 VAL 49 PHE 70
-108 VAL 49 ASN 71
-109 VAL 49 LEU 222
-110 VAL 49 THR 223
-111 SER 50 GLN 69
-112 SER 50 PHE 70
-113 SER 50 ASN 71
-114 ILE 51 GLY 68
-115 ILE 51 GLN 69
-116 ILE 51 PHE 70
-117 HIS 52 SER 66
-118 HIS 52 LEU 67
-119 HIS 52 GLY 68
-120 HIS 52 GLN 69
-121 VAL 53 LYS 65
-122 VAL 53 SER 66
-123 VAL 53 LEU 67
-124 LEU 54 ASN 64
-125 LEU 54 LYS 65
-126 LEU 54 SER 66
-127 GLN 55 ASN 64
-128 GLY 56 ARG 58
-129 GLU 57 LYS 59
-130 ARG 58 ARG 60
-131 LYS 59 ALA 61
-132 ARG 60 ALA 62
-133 ARG 60 ASP 63
-134 ALA 61 ASP 63
-135 ALA 62 ASN 64
-136 LYS 65 LEU 67
-137 SER 66 GLY 68
-138 ILE 75 PRO 77
-139 ALA 78 ARG 80
-140 PRO 79 GLY 81
-141 ARG 80 MET 82
-142 GLY 81 PRO 83
-143 ILE 85 ALA 101
-144 ILE 85 LYS 102
-145 GLU 86 SER 100
-146 GLU 86 ALA 101
-147 VAL 87 VAL 99
-148 VAL 87 SER 100
-149 THR 88 HIS 98
-150 THR 88 VAL 99
-151 PHE 89 LEU 97
-152 PHE 89 HIS 98
-153 ASP 90 ILE 96
-154 ASP 90 LEU 97
-155 ILE 91 ALA 93
-156 ILE 91 ASP 94
-157 ILE 91 GLY 95
-158 ILE 91 ILE 96
-159 ILE 91 LEU 97
-160 ASP 92 ASP 94
-161 ASP 92 GLY 95
-162 ALA 93 GLY 95
-163 ASP 94 ILE 96
-164 GLY 95 LYS 115
-165 ILE 96 THR 113
-166 ILE 96 ILE 114
-167 ILE 96 LYS 115
-168 LEU 97 ILE 112
-169 LEU 97 THR 113
-170 HIS 98 LYS 111
-171 HIS 98 ILE 112
-172 HIS 98 THR 113
-173 VAL 99 GLN 110
-174 VAL 99 LYS 111
-175 SER 100 GLU 109
-176 SER 100 GLN 110
-177 ALA 101 LYS 108
-178 ALA 101 GLU 109
-179 LYS 102 LYS 104
-180 LYS 102 ASN 105
-181 LYS 102 SER 106
-182 LYS 102 GLY 107
-183 LYS 102 LYS 108
-184 ASP 103 ASN 105
-185 ASP 103 SER 106
-186 LYS 104 SER 106
-187 ASN 105 GLY 107
-188 ILE 114 ALA 116
-189 ILE 114 SER 117
-190 LYS 115 SER 117
-191 ALA 116 SER 118
-192 LEU 120 GLU 122
-193 LEU 120 ASP 123
-194 LEU 120 GLU 124
-195 ASN 121 ASP 123
-196 ASN 121 GLU 124
-197 ASN 121 ILE 125
-198 GLU 122 GLU 124
-199 GLU 122 ILE 125
-200 ASP 123 ILE 125
-201 ASP 123 GLN 126
-202 GLU 124 GLN 126
-203 GLU 124 LYS 127
-204 ILE 125 LYS 127
-205 ILE 125 MET 128
-206 GLN 126 MET 128
-207 GLN 126 VAL 129
-208 GLN 126 ARG 130
-209 LYS 127 VAL 129
-210 LYS 127 ARG 130
-211 LYS 127 ASP 131
-212 MET 128 ARG 130
-213 MET 128 ASP 131
-214 VAL 129 ASP 131
-215 VAL 129 ALA 132
-216 ARG 130 ALA 132
-217 ARG 130 GLU 133
-218 ASP 131 GLU 133
-219 ASP 131 ALA 134
-220 ASP 131 ASN 135
-221 ALA 132 ALA 134
-222 ALA 132 ASN 135
-223 GLU 133 ASN 135
-224 ALA 134 ALA 136
-225 ASN 135 GLU 137
-226 ASN 135 ALA 138
-227 ASN 135 ASP 139
-228 ALA 136 ALA 138
-229 ALA 136 ASP 139
-230 GLU 137 ASP 139
-231 GLU 137 ARG 140
-232 GLU 137 LYS 141
-233 ALA 138 ARG 140
-234 ALA 138 LYS 141
-235 ALA 138 PHE 142
-236 ASP 139 LYS 141
-237 ASP 139 PHE 142
-238 ASP 139 GLU 143
-239 ARG 140 PHE 142
-240 ARG 140 GLU 143
-241 LYS 141 GLU 143
-242 LYS 141 GLU 144
-243 PHE 142 GLU 144
-244 PHE 142 LEU 145
-245 GLU 143 LEU 145
-246 GLU 143 VAL 146
-247 GLU 144 VAL 146
-248 GLU 144 GLN 147
-249 GLU 144 THR 148
-250 LEU 145 GLN 147
-251 LEU 145 THR 148
-252 LEU 145 ARG 149
-253 VAL 146 THR 148
-254 VAL 146 ARG 149
-255 VAL 146 ASN 150
-256 GLN 147 ARG 149
-257 GLN 147 ASN 150
-258 THR 148 ASN 150
-259 THR 148 GLN 151
-260 ARG 149 GLN 151
-261 ARG 149 GLY 152
-262 ASN 150 GLY 152
-263 ASN 150 ASP 153
-264 GLN 151 ASP 153
-265 GLN 151 HIS 154
-266 GLN 151 LEU 155
-267 GLY 152 HIS 154
-268 GLY 152 LEU 155
-269 GLY 152 LEU 156
-270 ASP 153 LEU 155
-271 ASP 153 LEU 156
-272 ASP 153 HIS 157
-273 HIS 154 LEU 156
-274 HIS 154 HIS 157
-275 HIS 154 SER 158
-276 LEU 155 HIS 157
-277 LEU 155 SER 158
-278 LEU 155 THR 159
-279 LEU 156 SER 158
-280 LEU 156 THR 159
-281 HIS 157 THR 159
-282 HIS 157 ARG 160
-283 SER 158 ARG 160
-284 SER 158 LYS 161
-285 THR 159 LYS 161
-286 THR 159 GLN 162
-287 ARG 160 GLN 162
-288 ARG 160 VAL 163
-289 LYS 161 VAL 163
-290 LYS 161 GLU 164
-291 GLN 162 GLU 164
-292 GLN 162 GLU 165
-293 VAL 163 GLU 165
-294 VAL 163 ALA 166
-295 GLU 164 ALA 166
-296 GLU 165 GLY 167
-297 ALA 166 ASP 168
-298 ALA 166 LYS 169
-299 GLY 167 LYS 169
-300 ASP 168 LEU 170
-301 LEU 170 ALA 172
-302 LEU 170 ASP 173
-303 LEU 170 ASP 174
-304 PRO 171 ASP 173
-305 PRO 171 ASP 174
-306 PRO 171 LYS 175
-307 ALA 172 ASP 174
-308 ALA 172 LYS 175
-309 ASP 173 LYS 175
-310 ASP 173 THR 176
-311 ASP 174 THR 176
-312 ASP 174 ALA 177
-313 LYS 175 ALA 177
-314 LYS 175 ILE 178
-315 THR 176 ILE 178
-316 THR 176 GLU 179
-317 ALA 177 GLU 179
-318 ALA 177 SER 180
-319 ALA 177 ALA 181
-320 ILE 178 SER 180
-321 ILE 178 ALA 181
-322 ILE 178 LEU 182
-323 GLU 179 ALA 181
-324 GLU 179 LEU 182
-325 SER 180 LEU 182
-326 SER 180 THR 183
-327 ALA 181 THR 183
-328 ALA 181 ALA 184
-329 LEU 182 ALA 184
-330 LEU 182 LEU 185
-331 THR 183 LEU 185
-332 THR 183 GLU 186
-333 ALA 184 GLU 186
-334 ALA 184 THR 187
-335 ALA 184 ALA 188
-336 LEU 185 THR 187
-337 LEU 185 ALA 188
-338 GLU 186 ALA 188
-339 GLU 186 LEU 189
-340 THR 187 LEU 189
-341 THR 187 LYS 190
-342 ALA 188 LYS 190
-343 LEU 189 GLY 191
-344 GLY 191 ASP 193
-345 GLU 192 LYS 194
-346 ASP 193 ALA 195
-347 ASP 193 ALA 196
-348 LYS 194 ALA 196
-349 LYS 194 ILE 197
-350 LYS 194 GLU 198
-351 ALA 195 ILE 197
-352 ALA 195 GLU 198
-353 ALA 195 ALA 199
-354 ALA 196 GLU 198
-355 ALA 196 ALA 199
-356 ILE 197 ALA 199
-357 ILE 197 LYS 200
-358 GLU 198 LYS 200
-359 GLU 198 MET 201
-360 ALA 199 MET 201
-361 ALA 199 GLN 202
-362 LYS 200 GLN 202
-363 LYS 200 GLU 203
-364 MET 201 GLU 203
-365 MET 201 LEU 204
-366 MET 201 ALA 205
-367 GLN 202 LEU 204
-368 GLN 202 ALA 205
-369 GLU 203 ALA 205
-370 GLU 203 GLN 206
-371 LEU 204 GLN 206
-372 LEU 204 VAL 207
-373 ALA 205 VAL 207
-374 ALA 205 SER 208
-375 GLN 206 SER 208
-376 VAL 207 GLN 209
-377 SER 208 LYS 210
-378 SER 208 LEU 211
-379 GLN 209 LEU 211
-380 GLN 209 MET 212
-381 LYS 210 MET 212
-382 LYS 210 GLU 213
-383 LYS 210 ILE 214
-384 LEU 211 GLU 213
-385 LEU 211 ILE 214
-386 LEU 211 ALA 215
-387 MET 212 ILE 214
-388 MET 212 ALA 215
-389 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -208.772725136847
- VDW energy between peptide-group centers: -396.984163675784
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.60249
- 2 VAL 7 ASN 28 -0.67445
- 3 VAL 7 THR 29 -0.62452
- 4 THR 8 LYS 27 -0.30914
- 5 PRO 9 LYS 27 -0.40793
- 6 LEU 10 ALA 26 -0.43329
- 7 LEU 10 GLN 55 -0.50576
- 8 LEU 10 GLY 56 -0.30801
- 9 SER 11 ILE 25 -0.71415
- 10 SER 11 GLN 55 -0.94575
- 11 LEU 12 THR 23 -0.47650
- 12 LEU 12 LEU 24 -0.37463
- 13 LEU 12 LEU 54 -0.65509
- 14 GLY 13 THR 22 -0.35517
- 15 GLY 13 VAL 53 -0.55598
- 16 ILE 14 MET 21 -0.38564
- 17 GLU 15 GLY 19 -0.49073
- 18 GLU 15 VAL 20 -0.90752
- 19 THR 16 GLY 18 -1.29230
- 20 THR 16 LEU 221 -0.31341
- 21 GLY 19 ARG 60 -0.65514
- 22 VAL 20 LYS 59 -0.41910
- 23 VAL 20 ARG 60 -0.62367
- 24 ALA 26 ASN 28 -0.50203
- 25 PRO 32 ILE 91 -0.37386
- 26 THR 33 ASP 90 -0.48472
- 27 LYS 34 THR 88 -0.34170
- 28 LYS 34 PHE 89 -0.48229
- 29 HIS 35 THR 88 -0.48153
- 30 SER 36 VAL 87 -0.41908
- 31 PHE 39 ARG 219 -0.89669
- 32 THR 41 ARG 80 -0.31850
- 33 GLU 43 ASN 45 -0.74726
- 34 GLU 43 PRO 79 -0.45703
- 35 ASP 44 ALA 78 -0.30233
- 36 SER 47 ASP 73 -0.33365
- 37 SER 47 GLY 74 -0.32959
- 38 ALA 48 LEU 72 -0.40602
- 39 VAL 49 ASN 71 -0.30176
- 40 VAL 49 THR 223 -0.78000
- 41 SER 50 PHE 70 -0.73013
- 42 ILE 51 GLN 69 -0.90362
- 43 HIS 52 GLY 68 -0.63376
- 44 VAL 53 SER 66 -0.94373
- 45 LEU 54 ASN 64 -0.36053
- 46 LEU 54 LYS 65 -0.59176
- 47 GLN 55 ASN 64 -0.30440
- 48 ARG 60 ALA 62 -0.96230
- 49 ALA 61 ASP 63 -0.87049
- 50 ILE 85 ALA 101 -0.56039
- 51 PHE 89 HIS 98 -0.41744
- 52 ASP 90 LEU 97 -0.68100
- 53 ILE 91 GLY 95 -0.48177
- 54 ILE 91 ILE 96 -0.43143
- 55 ASP 92 ASP 94 -0.95286
- 56 ILE 96 ILE 114 -0.35994
- 57 LEU 97 THR 113 -0.51729
- 58 HIS 98 ILE 112 -0.55335
- 59 VAL 99 LYS 111 -0.48509
- 60 SER 100 GLU 109 -0.40853
- 61 SER 100 GLN 110 -0.49778
- 62 ALA 101 LYS 108 -0.36925
- 63 LYS 102 GLY 107 -0.60445
- 64 LYS 102 LYS 108 -0.30504
- 65 ASP 103 ASN 105 -0.67698
- 66 LYS 115 SER 117 -0.87380
- 67 LEU 120 GLU 124 -0.37118
- 68 ASN 121 ASP 123 -0.93898
- 69 ASN 121 GLU 124 -0.43257
- 70 GLU 122 GLU 124 -1.02502
- 71 GLU 122 ILE 125 -0.46435
- 72 ASP 123 ILE 125 -1.25091
- 73 ASP 123 GLN 126 -0.52684
- 74 GLU 124 GLN 126 -1.71482
- 75 GLU 124 LYS 127 -0.68550
- 76 ILE 125 LYS 127 -1.29258
- 77 ILE 125 MET 128 -0.39012
- 78 GLN 126 MET 128 -0.99004
- 79 GLN 126 VAL 129 -0.56555
- 80 LYS 127 VAL 129 -1.43893
- 81 LYS 127 ARG 130 -0.53616
- 82 MET 128 ARG 130 -0.84440
- 83 MET 128 ASP 131 -0.44099
- 84 VAL 129 ASP 131 -0.96612
- 85 ARG 130 ALA 132 -0.63380
- 86 ARG 130 GLU 133 -0.34409
- 87 ASP 131 GLU 133 -1.48931
- 88 ASP 131 ALA 134 -0.46831
- 89 ALA 132 ALA 134 -0.93366
- 90 ALA 132 ASN 135 -0.47888
- 91 GLU 133 ASN 135 -0.99508
- 92 ASN 135 GLU 137 -1.32766
- 93 ASN 135 ALA 138 -0.52949
- 94 ALA 136 ALA 138 -1.07907
- 95 ALA 136 ASP 139 -0.52258
- 96 GLU 137 ASP 139 -1.48589
- 97 GLU 137 ARG 140 -0.56299
- 98 ALA 138 ARG 140 -1.38303
- 99 ALA 138 LYS 141 -0.59824
-100 ASP 139 LYS 141 -1.15781
-101 ASP 139 PHE 142 -0.46230
-102 ARG 140 PHE 142 -0.83501
-103 ARG 140 GLU 143 -0.49334
-104 LYS 141 GLU 143 -1.52520
-105 LYS 141 GLU 144 -0.39883
-106 PHE 142 GLU 144 -0.77126
-107 PHE 142 LEU 145 -0.36084
-108 GLU 143 LEU 145 -1.20578
-109 GLU 143 VAL 146 -0.37665
-110 GLU 144 VAL 146 -0.83382
-111 GLU 144 GLN 147 -0.36265
-112 LEU 145 GLN 147 -1.04848
-113 LEU 145 THR 148 -0.42903
-114 VAL 146 THR 148 -0.79863
-115 VAL 146 ARG 149 -0.49150
-116 GLN 147 ARG 149 -1.23808
-117 GLN 147 ASN 150 -0.47497
-118 THR 148 ASN 150 -0.90215
-119 THR 148 GLN 151 -0.33742
-120 ARG 149 GLN 151 -1.20404
-121 ARG 149 GLY 152 -0.45997
-122 ASN 150 GLY 152 -1.12918
-123 ASN 150 ASP 153 -0.37345
-124 GLN 151 ASP 153 -1.19428
-125 GLN 151 HIS 154 -0.56341
-126 GLY 152 HIS 154 -1.82402
-127 GLY 152 LEU 155 -0.73435
-128 ASP 153 LEU 155 -1.19568
-129 ASP 153 LEU 156 -0.53322
-130 HIS 154 LEU 156 -1.09977
-131 HIS 154 HIS 157 -0.55043
-132 LEU 155 HIS 157 -0.97435
-133 LEU 155 SER 158 -0.51373
-134 LEU 156 SER 158 -0.95557
-135 LEU 156 THR 159 -0.47738
-136 HIS 157 THR 159 -0.95523
-137 SER 158 ARG 160 -0.66779
-138 SER 158 LYS 161 -0.42599
-139 THR 159 LYS 161 -1.26409
-140 THR 159 GLN 162 -0.30022
-141 ARG 160 GLN 162 -0.51062
-142 LYS 161 VAL 163 -1.11785
-143 LYS 161 GLU 164 -0.38419
-144 GLN 162 GLU 164 -0.98456
-145 GLN 162 GLU 165 -0.37631
-146 VAL 163 GLU 165 -1.27189
-147 VAL 163 ALA 166 -0.47130
-148 GLU 164 ALA 166 -1.04374
-149 ALA 166 ASP 168 -1.01313
-150 ALA 166 LYS 169 -0.45455
-151 GLY 167 LYS 169 -0.68495
-152 PRO 171 ASP 173 -1.15472
-153 PRO 171 ASP 174 -0.62089
-154 ALA 172 ASP 174 -1.40840
-155 ALA 172 LYS 175 -0.49430
-156 ASP 173 LYS 175 -0.90531
-157 ASP 174 THR 176 -0.76717
-158 LYS 175 ALA 177 -0.81392
-159 LYS 175 ILE 178 -0.39790
-160 THR 176 ILE 178 -1.02378
-161 THR 176 GLU 179 -0.38587
-162 ALA 177 GLU 179 -0.99481
-163 ALA 177 SER 180 -0.53816
-164 ILE 178 SER 180 -1.37818
-165 ILE 178 ALA 181 -0.61839
-166 GLU 179 ALA 181 -1.07931
-167 GLU 179 LEU 182 -0.41918
-168 SER 180 LEU 182 -1.02530
-169 SER 180 THR 183 -0.41511
-170 ALA 181 THR 183 -1.05485
-171 ALA 181 ALA 184 -0.45877
-172 LEU 182 ALA 184 -1.13134
-173 LEU 182 LEU 185 -0.49313
-174 THR 183 LEU 185 -1.13965
-175 THR 183 GLU 186 -0.42490
-176 ALA 184 GLU 186 -1.08347
-177 ALA 184 THR 187 -0.56607
-178 LEU 185 THR 187 -1.36027
-179 LEU 185 ALA 188 -0.53619
-180 GLU 186 ALA 188 -1.04605
-181 GLU 186 LEU 189 -0.34455
-182 THR 187 LEU 189 -1.06464
-183 ALA 188 LYS 190 -0.67962
-184 ASP 193 ALA 195 -1.07658
-185 ASP 193 ALA 196 -0.42907
-186 LYS 194 ALA 196 -1.18133
-187 LYS 194 ILE 197 -0.58484
-188 ALA 195 ILE 197 -1.36542
-189 ALA 195 GLU 198 -0.75822
-190 ALA 196 GLU 198 -1.28663
-191 ALA 196 ALA 199 -0.37960
-192 ILE 197 ALA 199 -0.77739
-193 ILE 197 LYS 200 -0.39649
-194 GLU 198 LYS 200 -1.12309
-195 GLU 198 MET 201 -0.40043
-196 ALA 199 MET 201 -0.93881
-197 ALA 199 GLN 202 -0.45472
-198 LYS 200 GLN 202 -1.79363
-199 LYS 200 GLU 203 -0.57773
-200 MET 201 GLU 203 -1.14083
-201 MET 201 LEU 204 -0.52048
-202 GLN 202 LEU 204 -1.48090
-203 GLN 202 ALA 205 -0.69484
-204 GLU 203 ALA 205 -1.26760
-205 GLU 203 GLN 206 -0.37943
-206 LEU 204 GLN 206 -0.90652
-207 LEU 204 VAL 207 -0.38176
-208 ALA 205 VAL 207 -0.71382
-209 SER 208 LYS 210 -0.91470
-210 SER 208 LEU 211 -0.37208
-211 GLN 209 LEU 211 -0.83545
-212 GLN 209 MET 212 -0.34962
-213 LYS 210 MET 212 -1.17507
-214 LYS 210 GLU 213 -0.45919
-215 LEU 211 GLU 213 -1.16047
-216 LEU 211 ILE 214 -0.59496
-217 MET 212 ILE 214 -1.15990
-218 MET 212 ALA 215 -0.54572
-219 GLU 213 ALA 215 -0.98516
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.60249
- 2 VAL 7 ASN 28 -0.67445
- 3 PRO 9 LYS 27 -0.40793
- 4 LEU 10 ALA 26 -0.43329
- 5 LEU 10 GLY 56 -0.30801
- 6 SER 11 ILE 25 -0.71415
- 7 SER 11 GLN 55 -0.94575
- 8 LEU 12 THR 23 -0.47650
- 9 LEU 12 LEU 54 -0.65509
- 10 GLY 13 THR 22 -0.35517
- 11 GLY 13 VAL 53 -0.55598
- 12 ILE 14 MET 21 -0.38564
- 13 GLU 15 VAL 20 -0.90752
- 14 THR 16 GLY 18 -1.29230
- 15 THR 16 LEU 221 -0.31341
- 16 GLY 19 ARG 60 -0.65514
- 17 VAL 20 LYS 59 -0.41910
- 18 ALA 26 ASN 28 -0.50203
- 19 PRO 32 ILE 91 -0.37386
- 20 THR 33 ASP 90 -0.48472
- 21 LYS 34 PHE 89 -0.48229
- 22 HIS 35 THR 88 -0.48153
- 23 SER 36 VAL 87 -0.41908
- 24 PHE 39 ARG 219 -0.89669
- 25 THR 41 ARG 80 -0.31850
- 26 GLU 43 ASN 45 -0.74726
- 27 GLU 43 PRO 79 -0.45703
- 28 ASP 44 ALA 78 -0.30233
- 29 SER 47 ASP 73 -0.33365
- 30 ALA 48 LEU 72 -0.40602
- 31 VAL 49 ASN 71 -0.30176
- 32 VAL 49 THR 223 -0.78000
- 33 SER 50 PHE 70 -0.73013
- 34 ILE 51 GLN 69 -0.90362
- 35 HIS 52 GLY 68 -0.63376
- 36 VAL 53 SER 66 -0.94373
- 37 LEU 54 LYS 65 -0.59176
- 38 GLN 55 ASN 64 -0.30440
- 39 ARG 60 ALA 62 -0.96230
- 40 ALA 61 ASP 63 -0.87049
- 41 ILE 85 ALA 101 -0.56039
- 42 PHE 89 HIS 98 -0.41744
- 43 ASP 90 LEU 97 -0.68100
- 44 ILE 91 GLY 95 -0.48177
- 45 ASP 92 ASP 94 -0.95286
- 46 ILE 96 ILE 114 -0.35994
- 47 LEU 97 THR 113 -0.51729
- 48 HIS 98 ILE 112 -0.55335
- 49 VAL 99 LYS 111 -0.48509
- 50 SER 100 GLN 110 -0.49778
- 51 ALA 101 LYS 108 -0.36925
- 52 LYS 102 GLY 107 -0.60445
- 53 ASP 103 ASN 105 -0.67698
- 54 LYS 115 SER 117 -0.87380
- 55 LEU 120 GLU 124 -0.37118
- 56 ASN 121 ASP 123 -0.93898
- 57 ASN 121 GLU 124 -0.43257
- 58 GLU 122 GLU 124 -1.02502
- 59 GLU 122 ILE 125 -0.46435
- 60 ASP 123 ILE 125 -1.25091
- 61 ASP 123 GLN 126 -0.52684
- 62 GLU 124 GLN 126 -1.71482
- 63 GLU 124 LYS 127 -0.68550
- 64 ILE 125 LYS 127 -1.29258
- 65 ILE 125 MET 128 -0.39012
- 66 GLN 126 MET 128 -0.99004
- 67 GLN 126 VAL 129 -0.56555
- 68 LYS 127 VAL 129 -1.43893
- 69 LYS 127 ARG 130 -0.53616
- 70 MET 128 ARG 130 -0.84440
- 71 MET 128 ASP 131 -0.44099
- 72 VAL 129 ASP 131 -0.96612
- 73 ARG 130 ALA 132 -0.63380
- 74 ARG 130 GLU 133 -0.34409
- 75 ASP 131 GLU 133 -1.48931
- 76 ASP 131 ALA 134 -0.46831
- 77 ALA 132 ALA 134 -0.93366
- 78 ALA 132 ASN 135 -0.47888
- 79 GLU 133 ASN 135 -0.99508
- 80 ASN 135 GLU 137 -1.32766
- 81 ASN 135 ALA 138 -0.52949
- 82 ALA 136 ALA 138 -1.07907
- 83 ALA 136 ASP 139 -0.52258
- 84 GLU 137 ASP 139 -1.48589
- 85 GLU 137 ARG 140 -0.56299
- 86 ALA 138 ARG 140 -1.38303
- 87 ALA 138 LYS 141 -0.59824
- 88 ASP 139 LYS 141 -1.15781
- 89 ASP 139 PHE 142 -0.46230
- 90 ARG 140 PHE 142 -0.83501
- 91 ARG 140 GLU 143 -0.49334
- 92 LYS 141 GLU 143 -1.52520
- 93 LYS 141 GLU 144 -0.39883
- 94 PHE 142 GLU 144 -0.77126
- 95 PHE 142 LEU 145 -0.36084
- 96 GLU 143 LEU 145 -1.20578
- 97 GLU 143 VAL 146 -0.37665
- 98 GLU 144 VAL 146 -0.83382
- 99 GLU 144 GLN 147 -0.36265
-100 LEU 145 GLN 147 -1.04848
-101 LEU 145 THR 148 -0.42903
-102 VAL 146 THR 148 -0.79863
-103 VAL 146 ARG 149 -0.49150
-104 GLN 147 ARG 149 -1.23808
-105 GLN 147 ASN 150 -0.47497
-106 THR 148 ASN 150 -0.90215
-107 THR 148 GLN 151 -0.33742
-108 ARG 149 GLN 151 -1.20404
-109 ARG 149 GLY 152 -0.45997
-110 ASN 150 GLY 152 -1.12918
-111 ASN 150 ASP 153 -0.37345
-112 GLN 151 ASP 153 -1.19428
-113 GLN 151 HIS 154 -0.56341
-114 GLY 152 HIS 154 -1.82402
-115 GLY 152 LEU 155 -0.73435
-116 ASP 153 LEU 155 -1.19568
-117 ASP 153 LEU 156 -0.53322
-118 HIS 154 LEU 156 -1.09977
-119 HIS 154 HIS 157 -0.55043
-120 LEU 155 HIS 157 -0.97435
-121 LEU 155 SER 158 -0.51373
-122 LEU 156 SER 158 -0.95557
-123 LEU 156 THR 159 -0.47738
-124 HIS 157 THR 159 -0.95523
-125 SER 158 ARG 160 -0.66779
-126 SER 158 LYS 161 -0.42599
-127 THR 159 LYS 161 -1.26409
-128 THR 159 GLN 162 -0.30022
-129 ARG 160 GLN 162 -0.51062
-130 LYS 161 VAL 163 -1.11785
-131 LYS 161 GLU 164 -0.38419
-132 GLN 162 GLU 164 -0.98456
-133 GLN 162 GLU 165 -0.37631
-134 VAL 163 GLU 165 -1.27189
-135 VAL 163 ALA 166 -0.47130
-136 GLU 164 ALA 166 -1.04374
-137 ALA 166 ASP 168 -1.01313
-138 ALA 166 LYS 169 -0.45455
-139 GLY 167 LYS 169 -0.68495
-140 PRO 171 ASP 173 -1.15472
-141 PRO 171 ASP 174 -0.62089
-142 ALA 172 ASP 174 -1.40840
-143 ALA 172 LYS 175 -0.49430
-144 ASP 173 LYS 175 -0.90531
-145 ASP 174 THR 176 -0.76717
-146 LYS 175 ALA 177 -0.81392
-147 LYS 175 ILE 178 -0.39790
-148 THR 176 ILE 178 -1.02378
-149 THR 176 GLU 179 -0.38587
-150 ALA 177 GLU 179 -0.99481
-151 ALA 177 SER 180 -0.53816
-152 ILE 178 SER 180 -1.37818
-153 ILE 178 ALA 181 -0.61839
-154 GLU 179 ALA 181 -1.07931
-155 GLU 179 LEU 182 -0.41918
-156 SER 180 LEU 182 -1.02530
-157 SER 180 THR 183 -0.41511
-158 ALA 181 THR 183 -1.05485
-159 ALA 181 ALA 184 -0.45877
-160 LEU 182 ALA 184 -1.13134
-161 LEU 182 LEU 185 -0.49313
-162 THR 183 LEU 185 -1.13965
-163 THR 183 GLU 186 -0.42490
-164 ALA 184 GLU 186 -1.08347
-165 ALA 184 THR 187 -0.56607
-166 LEU 185 THR 187 -1.36027
-167 LEU 185 ALA 188 -0.53619
-168 GLU 186 ALA 188 -1.04605
-169 GLU 186 LEU 189 -0.34455
-170 THR 187 LEU 189 -1.06464
-171 ALA 188 LYS 190 -0.67962
-172 ASP 193 ALA 195 -1.07658
-173 ASP 193 ALA 196 -0.42907
-174 LYS 194 ALA 196 -1.18133
-175 LYS 194 ILE 197 -0.58484
-176 ALA 195 ILE 197 -1.36542
-177 ALA 195 GLU 198 -0.75822
-178 ALA 196 GLU 198 -1.28663
-179 ALA 196 ALA 199 -0.37960
-180 ILE 197 ALA 199 -0.77739
-181 ILE 197 LYS 200 -0.39649
-182 GLU 198 LYS 200 -1.12309
-183 GLU 198 MET 201 -0.40043
-184 ALA 199 MET 201 -0.93881
-185 ALA 199 GLN 202 -0.45472
-186 LYS 200 GLN 202 -1.79363
-187 LYS 200 GLU 203 -0.57773
-188 MET 201 GLU 203 -1.14083
-189 MET 201 LEU 204 -0.52048
-190 GLN 202 LEU 204 -1.48090
-191 GLN 202 ALA 205 -0.69484
-192 GLU 203 ALA 205 -1.26760
-193 GLU 203 GLN 206 -0.37943
-194 LEU 204 GLN 206 -0.90652
-195 LEU 204 VAL 207 -0.38176
-196 ALA 205 VAL 207 -0.71382
-197 SER 208 LYS 210 -0.91470
-198 SER 208 LEU 211 -0.37208
-199 GLN 209 LEU 211 -0.83545
-200 GLN 209 MET 212 -0.34962
-201 LYS 210 MET 212 -1.17507
-202 LYS 210 GLU 213 -0.45919
-203 LEU 211 GLU 213 -1.16047
-204 LEU 211 ILE 214 -0.59496
-205 MET 212 ILE 214 -1.15990
-206 MET 212 ALA 215 -0.54572
-207 GLU 213 ALA 215 -0.98516
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 174 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 46 52 73 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 95 100 114 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 47 53 74 68
- beta 53 56 67 64
- beta 96 101 115 110
- helix 122 133
- helix 136 161
- helix 175 191
- helix 194 209
- helix 210 216
- roznica 0.349819384085091 1
- roznica 0.349803391780358 1
- roznica 0.349796658903664 1
- roznica 0.349799532298783 1
- roznica 0.349812430372257 1
- roznica 0.349835836353995 1
- roznica 0.349870291780558 1
- roznica 0.349916389784386 1
- roznica 0.349974767885678 1
- roznica 0.350046100186137 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 ILE 51
- 40 ILE 14 HIS 52
- 41 GLU 15 MET 17
- 42 GLU 15 GLY 18
- 43 GLU 15 GLY 19
- 44 GLU 15 VAL 20
- 45 GLU 15 MET 21
- 46 GLU 15 LEU 221
- 47 THR 16 GLY 18
- 48 THR 16 GLY 19
- 49 THR 16 LEU 220
- 50 THR 16 LEU 221
- 51 MET 17 GLY 19
- 52 GLY 19 LYS 59
- 53 GLY 19 ARG 60
- 54 GLY 19 ALA 61
- 55 VAL 20 LYS 59
- 56 VAL 20 ARG 60
- 57 THR 23 ILE 25
- 58 ALA 26 ASN 28
- 59 LYS 27 THR 29
- 60 THR 30 PRO 32
- 61 ILE 31 ILE 91
- 62 ILE 31 ASP 92
- 63 PRO 32 ASP 90
- 64 PRO 32 ILE 91
- 65 THR 33 PHE 89
- 66 THR 33 ASP 90
- 67 LYS 34 THR 88
- 68 LYS 34 PHE 89
- 69 HIS 35 VAL 87
- 70 HIS 35 THR 88
- 71 SER 36 GLU 86
- 72 SER 36 VAL 87
- 73 GLN 37 GLU 86
- 74 VAL 38 ASN 218
- 75 PHE 39 PRO 83
- 76 PHE 39 GLN 84
- 77 PHE 39 ASN 218
- 78 PHE 39 ARG 219
- 79 PHE 39 LEU 220
- 80 SER 40 ARG 80
- 81 SER 40 GLY 81
- 82 SER 40 MET 82
- 83 SER 40 PRO 83
- 84 SER 40 ARG 219
- 85 SER 40 LEU 220
- 86 THR 41 GLU 43
- 87 THR 41 ARG 80
- 88 THR 41 LEU 220
- 89 THR 41 LEU 221
- 90 ALA 42 ARG 80
- 91 GLU 43 ASN 45
- 92 GLU 43 PRO 79
- 93 GLU 43 ARG 80
- 94 ASP 44 GLN 46
- 95 ASP 44 PRO 77
- 96 ASP 44 ALA 78
- 97 ASP 44 PRO 79
- 98 ASN 45 SER 47
- 99 ASN 45 PRO 77
-100 GLN 46 ALA 48
-101 SER 47 ASP 73
-102 SER 47 GLY 74
-103 ALA 48 ASN 71
-104 ALA 48 LEU 72
-105 ALA 48 ASP 73
-106 ALA 48 THR 223
-107 VAL 49 PHE 70
-108 VAL 49 ASN 71
-109 VAL 49 LEU 222
-110 VAL 49 THR 223
-111 SER 50 GLN 69
-112 SER 50 PHE 70
-113 SER 50 ASN 71
-114 ILE 51 GLY 68
-115 ILE 51 GLN 69
-116 ILE 51 PHE 70
-117 HIS 52 SER 66
-118 HIS 52 LEU 67
-119 HIS 52 GLY 68
-120 HIS 52 GLN 69
-121 VAL 53 LYS 65
-122 VAL 53 SER 66
-123 VAL 53 LEU 67
-124 LEU 54 ASN 64
-125 LEU 54 LYS 65
-126 LEU 54 SER 66
-127 GLN 55 ASN 64
-128 GLY 56 ARG 58
-129 GLU 57 LYS 59
-130 ARG 58 ARG 60
-131 LYS 59 ALA 61
-132 ARG 60 ALA 62
-133 ARG 60 ASP 63
-134 ALA 61 ASP 63
-135 ALA 62 ASN 64
-136 LYS 65 LEU 67
-137 SER 66 GLY 68
-138 ILE 75 PRO 77
-139 ALA 78 ARG 80
-140 PRO 79 GLY 81
-141 ARG 80 MET 82
-142 GLY 81 PRO 83
-143 ILE 85 ALA 101
-144 ILE 85 LYS 102
-145 GLU 86 SER 100
-146 GLU 86 ALA 101
-147 VAL 87 VAL 99
-148 VAL 87 SER 100
-149 THR 88 HIS 98
-150 THR 88 VAL 99
-151 PHE 89 LEU 97
-152 PHE 89 HIS 98
-153 ASP 90 ILE 96
-154 ASP 90 LEU 97
-155 ILE 91 ALA 93
-156 ILE 91 ASP 94
-157 ILE 91 GLY 95
-158 ILE 91 ILE 96
-159 ILE 91 LEU 97
-160 ASP 92 ASP 94
-161 ASP 92 GLY 95
-162 ALA 93 GLY 95
-163 ASP 94 ILE 96
-164 GLY 95 LYS 115
-165 ILE 96 THR 113
-166 ILE 96 ILE 114
-167 ILE 96 LYS 115
-168 LEU 97 ILE 112
-169 LEU 97 THR 113
-170 HIS 98 LYS 111
-171 HIS 98 ILE 112
-172 HIS 98 THR 113
-173 VAL 99 GLN 110
-174 VAL 99 LYS 111
-175 SER 100 GLU 109
-176 SER 100 GLN 110
-177 ALA 101 LYS 108
-178 ALA 101 GLU 109
-179 LYS 102 LYS 104
-180 LYS 102 ASN 105
-181 LYS 102 SER 106
-182 LYS 102 GLY 107
-183 LYS 102 LYS 108
-184 ASP 103 ASN 105
-185 ASP 103 SER 106
-186 LYS 104 SER 106
-187 ASN 105 GLY 107
-188 ILE 114 ALA 116
-189 ILE 114 SER 117
-190 LYS 115 SER 117
-191 ALA 116 SER 118
-192 LEU 120 GLU 122
-193 LEU 120 ASP 123
-194 LEU 120 GLU 124
-195 ASN 121 ASP 123
-196 ASN 121 GLU 124
-197 ASN 121 ILE 125
-198 GLU 122 GLU 124
-199 GLU 122 ILE 125
-200 ASP 123 ILE 125
-201 ASP 123 GLN 126
-202 GLU 124 GLN 126
-203 GLU 124 LYS 127
-204 ILE 125 LYS 127
-205 ILE 125 MET 128
-206 GLN 126 MET 128
-207 GLN 126 VAL 129
-208 GLN 126 ARG 130
-209 LYS 127 VAL 129
-210 LYS 127 ARG 130
-211 LYS 127 ASP 131
-212 MET 128 ARG 130
-213 MET 128 ASP 131
-214 VAL 129 ASP 131
-215 VAL 129 ALA 132
-216 ARG 130 ALA 132
-217 ARG 130 GLU 133
-218 ASP 131 GLU 133
-219 ASP 131 ALA 134
-220 ASP 131 ASN 135
-221 ALA 132 ALA 134
-222 ALA 132 ASN 135
-223 GLU 133 ASN 135
-224 ALA 134 ALA 136
-225 ASN 135 GLU 137
-226 ASN 135 ALA 138
-227 ASN 135 ASP 139
-228 ALA 136 ALA 138
-229 ALA 136 ASP 139
-230 GLU 137 ASP 139
-231 GLU 137 ARG 140
-232 GLU 137 LYS 141
-233 ALA 138 ARG 140
-234 ALA 138 LYS 141
-235 ALA 138 PHE 142
-236 ASP 139 LYS 141
-237 ASP 139 PHE 142
-238 ASP 139 GLU 143
-239 ARG 140 PHE 142
-240 ARG 140 GLU 143
-241 LYS 141 GLU 143
-242 LYS 141 GLU 144
-243 PHE 142 GLU 144
-244 PHE 142 LEU 145
-245 GLU 143 LEU 145
-246 GLU 143 VAL 146
-247 GLU 144 VAL 146
-248 GLU 144 GLN 147
-249 GLU 144 THR 148
-250 LEU 145 GLN 147
-251 LEU 145 THR 148
-252 LEU 145 ARG 149
-253 VAL 146 THR 148
-254 VAL 146 ARG 149
-255 VAL 146 ASN 150
-256 GLN 147 ARG 149
-257 GLN 147 ASN 150
-258 THR 148 ASN 150
-259 THR 148 GLN 151
-260 ARG 149 GLN 151
-261 ARG 149 GLY 152
-262 ASN 150 GLY 152
-263 ASN 150 ASP 153
-264 GLN 151 ASP 153
-265 GLN 151 HIS 154
-266 GLN 151 LEU 155
-267 GLY 152 HIS 154
-268 GLY 152 LEU 155
-269 GLY 152 LEU 156
-270 ASP 153 LEU 155
-271 ASP 153 LEU 156
-272 ASP 153 HIS 157
-273 HIS 154 LEU 156
-274 HIS 154 HIS 157
-275 HIS 154 SER 158
-276 LEU 155 HIS 157
-277 LEU 155 SER 158
-278 LEU 155 THR 159
-279 LEU 156 SER 158
-280 LEU 156 THR 159
-281 HIS 157 THR 159
-282 HIS 157 ARG 160
-283 SER 158 ARG 160
-284 SER 158 LYS 161
-285 THR 159 LYS 161
-286 THR 159 GLN 162
-287 ARG 160 GLN 162
-288 ARG 160 VAL 163
-289 LYS 161 VAL 163
-290 LYS 161 GLU 164
-291 GLN 162 GLU 164
-292 GLN 162 GLU 165
-293 VAL 163 GLU 165
-294 VAL 163 ALA 166
-295 GLU 164 ALA 166
-296 GLU 165 GLY 167
-297 ALA 166 ASP 168
-298 ALA 166 LYS 169
-299 GLY 167 LYS 169
-300 ASP 168 LEU 170
-301 LEU 170 ALA 172
-302 LEU 170 ASP 173
-303 LEU 170 ASP 174
-304 PRO 171 ASP 173
-305 PRO 171 ASP 174
-306 PRO 171 LYS 175
-307 ALA 172 ASP 174
-308 ALA 172 LYS 175
-309 ASP 173 LYS 175
-310 ASP 173 THR 176
-311 ASP 174 THR 176
-312 ASP 174 ALA 177
-313 LYS 175 ALA 177
-314 LYS 175 ILE 178
-315 THR 176 ILE 178
-316 THR 176 GLU 179
-317 ALA 177 GLU 179
-318 ALA 177 SER 180
-319 ALA 177 ALA 181
-320 ILE 178 SER 180
-321 ILE 178 ALA 181
-322 ILE 178 LEU 182
-323 GLU 179 ALA 181
-324 GLU 179 LEU 182
-325 SER 180 LEU 182
-326 SER 180 THR 183
-327 ALA 181 THR 183
-328 ALA 181 ALA 184
-329 LEU 182 ALA 184
-330 LEU 182 LEU 185
-331 THR 183 LEU 185
-332 THR 183 GLU 186
-333 ALA 184 GLU 186
-334 ALA 184 THR 187
-335 ALA 184 ALA 188
-336 LEU 185 THR 187
-337 LEU 185 ALA 188
-338 GLU 186 ALA 188
-339 GLU 186 LEU 189
-340 THR 187 LEU 189
-341 THR 187 LYS 190
-342 ALA 188 LYS 190
-343 LEU 189 GLY 191
-344 GLY 191 ASP 193
-345 GLU 192 LYS 194
-346 ASP 193 ALA 195
-347 ASP 193 ALA 196
-348 LYS 194 ALA 196
-349 LYS 194 ILE 197
-350 LYS 194 GLU 198
-351 ALA 195 ILE 197
-352 ALA 195 GLU 198
-353 ALA 195 ALA 199
-354 ALA 196 GLU 198
-355 ALA 196 ALA 199
-356 ILE 197 ALA 199
-357 ILE 197 LYS 200
-358 GLU 198 LYS 200
-359 GLU 198 MET 201
-360 ALA 199 MET 201
-361 ALA 199 GLN 202
-362 LYS 200 GLN 202
-363 LYS 200 GLU 203
-364 MET 201 GLU 203
-365 MET 201 LEU 204
-366 MET 201 ALA 205
-367 GLN 202 LEU 204
-368 GLN 202 ALA 205
-369 GLU 203 ALA 205
-370 GLU 203 GLN 206
-371 LEU 204 GLN 206
-372 LEU 204 VAL 207
-373 ALA 205 VAL 207
-374 ALA 205 SER 208
-375 GLN 206 SER 208
-376 VAL 207 GLN 209
-377 SER 208 LYS 210
-378 SER 208 LEU 211
-379 GLN 209 LEU 211
-380 GLN 209 MET 212
-381 LYS 210 MET 212
-382 LYS 210 GLU 213
-383 LYS 210 ILE 214
-384 LEU 211 GLU 213
-385 LEU 211 ILE 214
-386 LEU 211 ALA 215
-387 MET 212 ILE 214
-388 MET 212 ALA 215
-389 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -208.958641039350
- VDW energy between peptide-group centers: -396.646586130399
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.60205
- 2 VAL 7 ASN 28 -0.66850
- 3 VAL 7 THR 29 -0.62350
- 4 THR 8 LYS 27 -0.31074
- 5 PRO 9 LYS 27 -0.40598
- 6 LEU 10 ALA 26 -0.43571
- 7 LEU 10 GLN 55 -0.50525
- 8 LEU 10 GLY 56 -0.30883
- 9 SER 11 ILE 25 -0.72202
- 10 SER 11 GLN 55 -0.94101
- 11 LEU 12 THR 23 -0.47757
- 12 LEU 12 LEU 24 -0.37613
- 13 LEU 12 LEU 54 -0.65597
- 14 GLY 13 THR 22 -0.35537
- 15 GLY 13 VAL 53 -0.55515
- 16 ILE 14 MET 21 -0.38555
- 17 GLU 15 GLY 19 -0.48996
- 18 GLU 15 VAL 20 -0.90162
- 19 THR 16 GLY 18 -1.30535
- 20 THR 16 LEU 221 -0.31485
- 21 GLY 19 ARG 60 -0.65632
- 22 VAL 20 LYS 59 -0.41916
- 23 VAL 20 ARG 60 -0.61913
- 24 ALA 26 ASN 28 -0.50268
- 25 PRO 32 ILE 91 -0.37227
- 26 THR 33 ASP 90 -0.48177
- 27 LYS 34 THR 88 -0.34113
- 28 LYS 34 PHE 89 -0.47970
- 29 HIS 35 THR 88 -0.47998
- 30 SER 36 VAL 87 -0.42215
- 31 PHE 39 ARG 219 -0.89668
- 32 THR 41 ARG 80 -0.31845
- 33 GLU 43 ASN 45 -0.73541
- 34 GLU 43 PRO 79 -0.46513
- 35 SER 47 ASP 73 -0.33173
- 36 SER 47 GLY 74 -0.33261
- 37 ALA 48 LEU 72 -0.40686
- 38 VAL 49 ASN 71 -0.30159
- 39 VAL 49 THR 223 -0.77660
- 40 SER 50 PHE 70 -0.72742
- 41 ILE 51 GLN 69 -0.90082
- 42 HIS 52 GLY 68 -0.63632
- 43 VAL 53 SER 66 -0.94521
- 44 LEU 54 ASN 64 -0.35944
- 45 LEU 54 LYS 65 -0.59066
- 46 GLN 55 ASN 64 -0.30396
- 47 ARG 60 ALA 62 -0.96419
- 48 ALA 61 ASP 63 -0.87091
- 49 ILE 85 ALA 101 -0.55997
- 50 PHE 89 HIS 98 -0.41944
- 51 ASP 90 LEU 97 -0.68602
- 52 ILE 91 GLY 95 -0.48002
- 53 ILE 91 ILE 96 -0.42964
- 54 ASP 92 ASP 94 -0.95166
- 55 ILE 96 ILE 114 -0.36163
- 56 LEU 97 THR 113 -0.51445
- 57 HIS 98 ILE 112 -0.55197
- 58 VAL 99 LYS 111 -0.48602
- 59 SER 100 GLU 109 -0.40916
- 60 SER 100 GLN 110 -0.49724
- 61 ALA 101 LYS 108 -0.36830
- 62 LYS 102 GLY 107 -0.60554
- 63 LYS 102 LYS 108 -0.30237
- 64 ASP 103 ASN 105 -0.67835
- 65 LYS 115 SER 117 -0.86970
- 66 LEU 120 GLU 124 -0.37250
- 67 ASN 121 ASP 123 -0.94810
- 68 ASN 121 GLU 124 -0.44017
- 69 GLU 122 GLU 124 -1.04462
- 70 GLU 122 ILE 125 -0.46875
- 71 ASP 123 ILE 125 -1.24520
- 72 ASP 123 GLN 126 -0.52774
- 73 GLU 124 GLN 126 -1.72537
- 74 GLU 124 LYS 127 -0.68276
- 75 ILE 125 LYS 127 -1.29432
- 76 ILE 125 MET 128 -0.38920
- 77 GLN 126 MET 128 -0.99952
- 78 GLN 126 VAL 129 -0.56681
- 79 LYS 127 VAL 129 -1.46122
- 80 LYS 127 ARG 130 -0.53543
- 81 MET 128 ARG 130 -0.84295
- 82 MET 128 ASP 131 -0.43998
- 83 VAL 129 ASP 131 -0.97487
- 84 ARG 130 ALA 132 -0.63470
- 85 ARG 130 GLU 133 -0.34331
- 86 ASP 131 GLU 133 -1.49965
- 87 ASP 131 ALA 134 -0.46664
- 88 ALA 132 ALA 134 -0.93113
- 89 ALA 132 ASN 135 -0.47624
- 90 GLU 133 ASN 135 -1.00030
- 91 ASN 135 GLU 137 -1.34310
- 92 ASN 135 ALA 138 -0.53199
- 93 ALA 136 ALA 138 -1.08490
- 94 ALA 136 ASP 139 -0.52206
- 95 GLU 137 ASP 139 -1.48675
- 96 GLU 137 ARG 140 -0.56452
- 97 ALA 138 ARG 140 -1.38058
- 98 ALA 138 LYS 141 -0.59626
- 99 ASP 139 LYS 141 -1.15563
-100 ASP 139 PHE 142 -0.45928
-101 ARG 140 PHE 142 -0.82967
-102 ARG 140 GLU 143 -0.49293
-103 LYS 141 GLU 143 -1.52344
-104 LYS 141 GLU 144 -0.39743
-105 PHE 142 GLU 144 -0.76963
-106 PHE 142 LEU 145 -0.36207
-107 GLU 143 LEU 145 -1.20981
-108 GLU 143 VAL 146 -0.37786
-109 GLU 144 VAL 146 -0.82644
-110 GLU 144 GLN 147 -0.36481
-111 LEU 145 GLN 147 -1.06231
-112 LEU 145 THR 148 -0.42969
-113 VAL 146 THR 148 -0.78894
-114 VAL 146 ARG 149 -0.48796
-115 GLN 147 ARG 149 -1.24889
-116 GLN 147 ASN 150 -0.47381
-117 THR 148 ASN 150 -0.89726
-118 THR 148 GLN 151 -0.33511
-119 ARG 149 GLN 151 -1.21703
-120 ARG 149 GLY 152 -0.46067
-121 ASN 150 GLY 152 -1.12450
-122 ASN 150 ASP 153 -0.37389
-123 GLN 151 ASP 153 -1.19972
-124 GLN 151 HIS 154 -0.56799
-125 GLY 152 HIS 154 -1.82818
-126 GLY 152 LEU 155 -0.74012
-127 ASP 153 LEU 155 -1.20474
-128 ASP 153 LEU 156 -0.53136
-129 HIS 154 LEU 156 -1.08890
-130 HIS 154 HIS 157 -0.54688
-131 LEU 155 HIS 157 -0.97673
-132 LEU 155 SER 158 -0.51312
-133 LEU 156 SER 158 -0.95901
-134 LEU 156 THR 159 -0.48368
-135 HIS 157 THR 159 -0.96957
-136 SER 158 ARG 160 -0.65387
-137 SER 158 LYS 161 -0.41932
-138 THR 159 LYS 161 -1.26862
-139 ARG 160 GLN 162 -0.50940
-140 LYS 161 VAL 163 -1.13174
-141 LYS 161 GLU 164 -0.38886
-142 GLN 162 GLU 164 -0.99044
-143 GLN 162 GLU 165 -0.37694
-144 VAL 163 GLU 165 -1.27277
-145 VAL 163 ALA 166 -0.47108
-146 GLU 164 ALA 166 -1.05249
-147 ALA 166 ASP 168 -1.01724
-148 ALA 166 LYS 169 -0.45882
-149 GLY 167 LYS 169 -0.68900
-150 PRO 171 ASP 173 -1.15290
-151 PRO 171 ASP 174 -0.61824
-152 ALA 172 ASP 174 -1.40104
-153 ALA 172 LYS 175 -0.48739
-154 ASP 173 LYS 175 -0.89914
-155 ASP 174 THR 176 -0.77515
-156 LYS 175 ALA 177 -0.81307
-157 LYS 175 ILE 178 -0.39942
-158 THR 176 ILE 178 -1.02534
-159 THR 176 GLU 179 -0.38759
-160 ALA 177 GLU 179 -0.99398
-161 ALA 177 SER 180 -0.53648
-162 ILE 178 SER 180 -1.36771
-163 ILE 178 ALA 181 -0.61762
-164 GLU 179 ALA 181 -1.08293
-165 GLU 179 LEU 182 -0.41636
-166 SER 180 LEU 182 -1.01272
-167 SER 180 THR 183 -0.41319
-168 ALA 181 THR 183 -1.06009
-169 ALA 181 ALA 184 -0.46154
-170 LEU 182 ALA 184 -1.13411
-171 LEU 182 LEU 185 -0.49528
-172 THR 183 LEU 185 -1.14494
-173 THR 183 GLU 186 -0.42594
-174 ALA 184 GLU 186 -1.07736
-175 ALA 184 THR 187 -0.56398
-176 LEU 185 THR 187 -1.35855
-177 LEU 185 ALA 188 -0.53862
-178 GLU 186 ALA 188 -1.05052
-179 GLU 186 LEU 189 -0.34608
-180 THR 187 LEU 189 -1.06454
-181 ALA 188 LYS 190 -0.68357
-182 ASP 193 ALA 195 -1.08113
-183 ASP 193 ALA 196 -0.43037
-184 LYS 194 ALA 196 -1.18289
-185 LYS 194 ILE 197 -0.58350
-186 ALA 195 ILE 197 -1.36177
-187 ALA 195 GLU 198 -0.75515
-188 ALA 196 GLU 198 -1.28967
-189 ALA 196 ALA 199 -0.37913
-190 ILE 197 ALA 199 -0.77915
-191 ILE 197 LYS 200 -0.39862
-192 GLU 198 LYS 200 -1.12840
-193 GLU 198 MET 201 -0.40049
-194 ALA 199 MET 201 -0.93059
-195 ALA 199 GLN 202 -0.45392
-196 LYS 200 GLN 202 -1.80424
-197 LYS 200 GLU 203 -0.57375
-198 MET 201 GLU 203 -1.12726
-199 MET 201 LEU 204 -0.51794
-200 GLN 202 LEU 204 -1.47668
-201 GLN 202 ALA 205 -0.69413
-202 GLU 203 ALA 205 -1.27568
-203 GLU 203 GLN 206 -0.37989
-204 LEU 204 GLN 206 -0.89812
-205 LEU 204 VAL 207 -0.37984
-206 ALA 205 VAL 207 -0.71075
-207 SER 208 LYS 210 -0.91300
-208 SER 208 LEU 211 -0.37076
-209 GLN 209 LEU 211 -0.83468
-210 GLN 209 MET 212 -0.35072
-211 LYS 210 MET 212 -1.18782
-212 LYS 210 GLU 213 -0.45943
-213 LEU 211 GLU 213 -1.15896
-214 LEU 211 ILE 214 -0.59654
-215 MET 212 ILE 214 -1.16201
-216 MET 212 ALA 215 -0.54897
-217 GLU 213 ALA 215 -0.99187
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.60205
- 2 VAL 7 ASN 28 -0.66850
- 3 PRO 9 LYS 27 -0.40598
- 4 LEU 10 ALA 26 -0.43571
- 5 LEU 10 GLY 56 -0.30883
- 6 SER 11 ILE 25 -0.72202
- 7 SER 11 GLN 55 -0.94101
- 8 LEU 12 THR 23 -0.47757
- 9 LEU 12 LEU 54 -0.65597
- 10 GLY 13 THR 22 -0.35537
- 11 GLY 13 VAL 53 -0.55515
- 12 ILE 14 MET 21 -0.38555
- 13 GLU 15 VAL 20 -0.90162
- 14 THR 16 GLY 18 -1.30535
- 15 THR 16 LEU 221 -0.31485
- 16 GLY 19 ARG 60 -0.65632
- 17 VAL 20 LYS 59 -0.41916
- 18 ALA 26 ASN 28 -0.50268
- 19 PRO 32 ILE 91 -0.37227
- 20 THR 33 ASP 90 -0.48177
- 21 LYS 34 PHE 89 -0.47970
- 22 HIS 35 THR 88 -0.47998
- 23 SER 36 VAL 87 -0.42215
- 24 PHE 39 ARG 219 -0.89668
- 25 THR 41 ARG 80 -0.31845
- 26 GLU 43 ASN 45 -0.73541
- 27 GLU 43 PRO 79 -0.46513
- 28 SER 47 GLY 74 -0.33261
- 29 ALA 48 LEU 72 -0.40686
- 30 VAL 49 ASN 71 -0.30159
- 31 VAL 49 THR 223 -0.77660
- 32 SER 50 PHE 70 -0.72742
- 33 ILE 51 GLN 69 -0.90082
- 34 HIS 52 GLY 68 -0.63632
- 35 VAL 53 SER 66 -0.94521
- 36 LEU 54 LYS 65 -0.59066
- 37 GLN 55 ASN 64 -0.30396
- 38 ARG 60 ALA 62 -0.96419
- 39 ALA 61 ASP 63 -0.87091
- 40 ILE 85 ALA 101 -0.55997
- 41 PHE 89 HIS 98 -0.41944
- 42 ASP 90 LEU 97 -0.68602
- 43 ILE 91 GLY 95 -0.48002
- 44 ASP 92 ASP 94 -0.95166
- 45 ILE 96 ILE 114 -0.36163
- 46 LEU 97 THR 113 -0.51445
- 47 HIS 98 ILE 112 -0.55197
- 48 VAL 99 LYS 111 -0.48602
- 49 SER 100 GLN 110 -0.49724
- 50 ALA 101 LYS 108 -0.36830
- 51 LYS 102 GLY 107 -0.60554
- 52 ASP 103 ASN 105 -0.67835
- 53 LYS 115 SER 117 -0.86970
- 54 LEU 120 GLU 124 -0.37250
- 55 ASN 121 ASP 123 -0.94810
- 56 ASN 121 GLU 124 -0.44017
- 57 GLU 122 GLU 124 -1.04462
- 58 GLU 122 ILE 125 -0.46875
- 59 ASP 123 ILE 125 -1.24520
- 60 ASP 123 GLN 126 -0.52774
- 61 GLU 124 GLN 126 -1.72537
- 62 GLU 124 LYS 127 -0.68276
- 63 ILE 125 LYS 127 -1.29432
- 64 ILE 125 MET 128 -0.38920
- 65 GLN 126 MET 128 -0.99952
- 66 GLN 126 VAL 129 -0.56681
- 67 LYS 127 VAL 129 -1.46122
- 68 LYS 127 ARG 130 -0.53543
- 69 MET 128 ARG 130 -0.84295
- 70 MET 128 ASP 131 -0.43998
- 71 VAL 129 ASP 131 -0.97487
- 72 ARG 130 ALA 132 -0.63470
- 73 ARG 130 GLU 133 -0.34331
- 74 ASP 131 GLU 133 -1.49965
- 75 ASP 131 ALA 134 -0.46664
- 76 ALA 132 ALA 134 -0.93113
- 77 ALA 132 ASN 135 -0.47624
- 78 GLU 133 ASN 135 -1.00030
- 79 ASN 135 GLU 137 -1.34310
- 80 ASN 135 ALA 138 -0.53199
- 81 ALA 136 ALA 138 -1.08490
- 82 ALA 136 ASP 139 -0.52206
- 83 GLU 137 ASP 139 -1.48675
- 84 GLU 137 ARG 140 -0.56452
- 85 ALA 138 ARG 140 -1.38058
- 86 ALA 138 LYS 141 -0.59626
- 87 ASP 139 LYS 141 -1.15563
- 88 ASP 139 PHE 142 -0.45928
- 89 ARG 140 PHE 142 -0.82967
- 90 ARG 140 GLU 143 -0.49293
- 91 LYS 141 GLU 143 -1.52344
- 92 LYS 141 GLU 144 -0.39743
- 93 PHE 142 GLU 144 -0.76963
- 94 PHE 142 LEU 145 -0.36207
- 95 GLU 143 LEU 145 -1.20981
- 96 GLU 143 VAL 146 -0.37786
- 97 GLU 144 VAL 146 -0.82644
- 98 GLU 144 GLN 147 -0.36481
- 99 LEU 145 GLN 147 -1.06231
-100 LEU 145 THR 148 -0.42969
-101 VAL 146 THR 148 -0.78894
-102 VAL 146 ARG 149 -0.48796
-103 GLN 147 ARG 149 -1.24889
-104 GLN 147 ASN 150 -0.47381
-105 THR 148 ASN 150 -0.89726
-106 THR 148 GLN 151 -0.33511
-107 ARG 149 GLN 151 -1.21703
-108 ARG 149 GLY 152 -0.46067
-109 ASN 150 GLY 152 -1.12450
-110 ASN 150 ASP 153 -0.37389
-111 GLN 151 ASP 153 -1.19972
-112 GLN 151 HIS 154 -0.56799
-113 GLY 152 HIS 154 -1.82818
-114 GLY 152 LEU 155 -0.74012
-115 ASP 153 LEU 155 -1.20474
-116 ASP 153 LEU 156 -0.53136
-117 HIS 154 LEU 156 -1.08890
-118 HIS 154 HIS 157 -0.54688
-119 LEU 155 HIS 157 -0.97673
-120 LEU 155 SER 158 -0.51312
-121 LEU 156 SER 158 -0.95901
-122 LEU 156 THR 159 -0.48368
-123 HIS 157 THR 159 -0.96957
-124 SER 158 ARG 160 -0.65387
-125 SER 158 LYS 161 -0.41932
-126 THR 159 LYS 161 -1.26862
-127 ARG 160 GLN 162 -0.50940
-128 LYS 161 VAL 163 -1.13174
-129 LYS 161 GLU 164 -0.38886
-130 GLN 162 GLU 164 -0.99044
-131 GLN 162 GLU 165 -0.37694
-132 VAL 163 GLU 165 -1.27277
-133 VAL 163 ALA 166 -0.47108
-134 GLU 164 ALA 166 -1.05249
-135 ALA 166 ASP 168 -1.01724
-136 ALA 166 LYS 169 -0.45882
-137 GLY 167 LYS 169 -0.68900
-138 PRO 171 ASP 173 -1.15290
-139 PRO 171 ASP 174 -0.61824
-140 ALA 172 ASP 174 -1.40104
-141 ALA 172 LYS 175 -0.48739
-142 ASP 173 LYS 175 -0.89914
-143 ASP 174 THR 176 -0.77515
-144 LYS 175 ALA 177 -0.81307
-145 LYS 175 ILE 178 -0.39942
-146 THR 176 ILE 178 -1.02534
-147 THR 176 GLU 179 -0.38759
-148 ALA 177 GLU 179 -0.99398
-149 ALA 177 SER 180 -0.53648
-150 ILE 178 SER 180 -1.36771
-151 ILE 178 ALA 181 -0.61762
-152 GLU 179 ALA 181 -1.08293
-153 GLU 179 LEU 182 -0.41636
-154 SER 180 LEU 182 -1.01272
-155 SER 180 THR 183 -0.41319
-156 ALA 181 THR 183 -1.06009
-157 ALA 181 ALA 184 -0.46154
-158 LEU 182 ALA 184 -1.13411
-159 LEU 182 LEU 185 -0.49528
-160 THR 183 LEU 185 -1.14494
-161 THR 183 GLU 186 -0.42594
-162 ALA 184 GLU 186 -1.07736
-163 ALA 184 THR 187 -0.56398
-164 LEU 185 THR 187 -1.35855
-165 LEU 185 ALA 188 -0.53862
-166 GLU 186 ALA 188 -1.05052
-167 GLU 186 LEU 189 -0.34608
-168 THR 187 LEU 189 -1.06454
-169 ALA 188 LYS 190 -0.68357
-170 ASP 193 ALA 195 -1.08113
-171 ASP 193 ALA 196 -0.43037
-172 LYS 194 ALA 196 -1.18289
-173 LYS 194 ILE 197 -0.58350
-174 ALA 195 ILE 197 -1.36177
-175 ALA 195 GLU 198 -0.75515
-176 ALA 196 GLU 198 -1.28967
-177 ALA 196 ALA 199 -0.37913
-178 ILE 197 ALA 199 -0.77915
-179 ILE 197 LYS 200 -0.39862
-180 GLU 198 LYS 200 -1.12840
-181 GLU 198 MET 201 -0.40049
-182 ALA 199 MET 201 -0.93059
-183 ALA 199 GLN 202 -0.45392
-184 LYS 200 GLN 202 -1.80424
-185 LYS 200 GLU 203 -0.57375
-186 MET 201 GLU 203 -1.12726
-187 MET 201 LEU 204 -0.51794
-188 GLN 202 LEU 204 -1.47668
-189 GLN 202 ALA 205 -0.69413
-190 GLU 203 ALA 205 -1.27568
-191 GLU 203 GLN 206 -0.37989
-192 LEU 204 GLN 206 -0.89812
-193 LEU 204 VAL 207 -0.37984
-194 ALA 205 VAL 207 -0.71075
-195 SER 208 LYS 210 -0.91300
-196 SER 208 LEU 211 -0.37076
-197 GLN 209 LEU 211 -0.83468
-198 GLN 209 MET 212 -0.35072
-199 LYS 210 MET 212 -1.18782
-200 LYS 210 GLU 213 -0.45943
-201 LEU 211 GLU 213 -1.15896
-202 LEU 211 ILE 214 -0.59654
-203 MET 212 ILE 214 -1.16201
-204 MET 212 ALA 215 -0.54897
-205 GLU 213 ALA 215 -0.99187
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 174 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 47 52 72 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 95 100 114 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 48 53 73 68
- beta 53 56 67 64
- beta 96 101 115 110
- helix 122 133
- helix 136 161
- helix 175 191
- helix 194 209
- helix 210 216
- roznica 0.350131129099516 1
- roznica 0.350230536050653 1
- roznica 0.350345052948957 1
- roznica 0.350475412709813 1
- roznica 0.350622340022921 1
- roznica 0.350786542272802 1
- roznica 0.350968700779175 1
- roznica 0.351169462439918 1
- roznica 0.351389431923694 1
- roznica 0.351629164477557 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 ILE 51
- 40 ILE 14 HIS 52
- 41 GLU 15 MET 17
- 42 GLU 15 GLY 18
- 43 GLU 15 GLY 19
- 44 GLU 15 VAL 20
- 45 GLU 15 MET 21
- 46 GLU 15 LEU 221
- 47 THR 16 GLY 18
- 48 THR 16 GLY 19
- 49 THR 16 LEU 220
- 50 THR 16 LEU 221
- 51 MET 17 GLY 19
- 52 GLY 19 LYS 59
- 53 GLY 19 ARG 60
- 54 GLY 19 ALA 61
- 55 VAL 20 LYS 59
- 56 VAL 20 ARG 60
- 57 THR 23 ILE 25
- 58 ALA 26 ASN 28
- 59 LYS 27 THR 29
- 60 THR 30 PRO 32
- 61 ILE 31 ILE 91
- 62 ILE 31 ASP 92
- 63 PRO 32 ASP 90
- 64 PRO 32 ILE 91
- 65 THR 33 PHE 89
- 66 THR 33 ASP 90
- 67 LYS 34 THR 88
- 68 LYS 34 PHE 89
- 69 HIS 35 VAL 87
- 70 HIS 35 THR 88
- 71 SER 36 GLU 86
- 72 SER 36 VAL 87
- 73 GLN 37 GLU 86
- 74 VAL 38 ASN 218
- 75 PHE 39 PRO 83
- 76 PHE 39 GLN 84
- 77 PHE 39 ASN 218
- 78 PHE 39 ARG 219
- 79 PHE 39 LEU 220
- 80 SER 40 ARG 80
- 81 SER 40 GLY 81
- 82 SER 40 MET 82
- 83 SER 40 PRO 83
- 84 SER 40 ARG 219
- 85 SER 40 LEU 220
- 86 THR 41 GLU 43
- 87 THR 41 ARG 80
- 88 THR 41 LEU 220
- 89 THR 41 LEU 221
- 90 ALA 42 ARG 80
- 91 GLU 43 ASN 45
- 92 GLU 43 PRO 79
- 93 GLU 43 ARG 80
- 94 ASP 44 GLN 46
- 95 ASP 44 PRO 77
- 96 ASP 44 ALA 78
- 97 ASP 44 PRO 79
- 98 ASN 45 SER 47
- 99 ASN 45 PRO 77
-100 GLN 46 ALA 48
-101 SER 47 ASP 73
-102 SER 47 GLY 74
-103 ALA 48 ASN 71
-104 ALA 48 LEU 72
-105 ALA 48 ASP 73
-106 ALA 48 THR 223
-107 VAL 49 PHE 70
-108 VAL 49 ASN 71
-109 VAL 49 LEU 222
-110 VAL 49 THR 223
-111 SER 50 GLN 69
-112 SER 50 PHE 70
-113 SER 50 ASN 71
-114 ILE 51 GLY 68
-115 ILE 51 GLN 69
-116 ILE 51 PHE 70
-117 HIS 52 SER 66
-118 HIS 52 LEU 67
-119 HIS 52 GLY 68
-120 HIS 52 GLN 69
-121 VAL 53 LYS 65
-122 VAL 53 SER 66
-123 VAL 53 LEU 67
-124 LEU 54 ASN 64
-125 LEU 54 LYS 65
-126 LEU 54 SER 66
-127 GLN 55 ASN 64
-128 GLY 56 ARG 58
-129 GLU 57 LYS 59
-130 ARG 58 ARG 60
-131 LYS 59 ALA 61
-132 ARG 60 ALA 62
-133 ARG 60 ASP 63
-134 ALA 61 ASP 63
-135 ALA 62 ASN 64
-136 LYS 65 LEU 67
-137 SER 66 GLY 68
-138 ILE 75 PRO 77
-139 ALA 78 ARG 80
-140 PRO 79 GLY 81
-141 ARG 80 MET 82
-142 GLY 81 PRO 83
-143 ILE 85 ALA 101
-144 ILE 85 LYS 102
-145 GLU 86 SER 100
-146 GLU 86 ALA 101
-147 VAL 87 VAL 99
-148 VAL 87 SER 100
-149 THR 88 HIS 98
-150 THR 88 VAL 99
-151 PHE 89 LEU 97
-152 PHE 89 HIS 98
-153 ASP 90 ILE 96
-154 ASP 90 LEU 97
-155 ILE 91 ALA 93
-156 ILE 91 ASP 94
-157 ILE 91 GLY 95
-158 ILE 91 ILE 96
-159 ILE 91 LEU 97
-160 ASP 92 ASP 94
-161 ASP 92 GLY 95
-162 ALA 93 GLY 95
-163 ASP 94 ILE 96
-164 GLY 95 LYS 115
-165 ILE 96 THR 113
-166 ILE 96 ILE 114
-167 ILE 96 LYS 115
-168 LEU 97 ILE 112
-169 LEU 97 THR 113
-170 HIS 98 LYS 111
-171 HIS 98 ILE 112
-172 HIS 98 THR 113
-173 VAL 99 GLN 110
-174 VAL 99 LYS 111
-175 SER 100 GLU 109
-176 SER 100 GLN 110
-177 ALA 101 LYS 108
-178 ALA 101 GLU 109
-179 LYS 102 LYS 104
-180 LYS 102 ASN 105
-181 LYS 102 SER 106
-182 LYS 102 GLY 107
-183 LYS 102 LYS 108
-184 ASP 103 ASN 105
-185 ASP 103 SER 106
-186 LYS 104 SER 106
-187 ASN 105 GLY 107
-188 ILE 114 ALA 116
-189 ILE 114 SER 117
-190 LYS 115 SER 117
-191 ALA 116 SER 118
-192 LEU 120 GLU 122
-193 LEU 120 ASP 123
-194 LEU 120 GLU 124
-195 ASN 121 ASP 123
-196 ASN 121 GLU 124
-197 ASN 121 ILE 125
-198 GLU 122 GLU 124
-199 GLU 122 ILE 125
-200 ASP 123 ILE 125
-201 ASP 123 GLN 126
-202 GLU 124 GLN 126
-203 GLU 124 LYS 127
-204 ILE 125 LYS 127
-205 ILE 125 MET 128
-206 GLN 126 MET 128
-207 GLN 126 VAL 129
-208 GLN 126 ARG 130
-209 LYS 127 VAL 129
-210 LYS 127 ARG 130
-211 LYS 127 ASP 131
-212 MET 128 ARG 130
-213 MET 128 ASP 131
-214 VAL 129 ASP 131
-215 VAL 129 ALA 132
-216 ARG 130 ALA 132
-217 ARG 130 GLU 133
-218 ASP 131 GLU 133
-219 ASP 131 ALA 134
-220 ASP 131 ASN 135
-221 ALA 132 ALA 134
-222 ALA 132 ASN 135
-223 GLU 133 ASN 135
-224 ALA 134 ALA 136
-225 ASN 135 GLU 137
-226 ASN 135 ALA 138
-227 ASN 135 ASP 139
-228 ALA 136 ALA 138
-229 ALA 136 ASP 139
-230 GLU 137 ASP 139
-231 GLU 137 ARG 140
-232 GLU 137 LYS 141
-233 ALA 138 ARG 140
-234 ALA 138 LYS 141
-235 ALA 138 PHE 142
-236 ASP 139 LYS 141
-237 ASP 139 PHE 142
-238 ASP 139 GLU 143
-239 ARG 140 PHE 142
-240 ARG 140 GLU 143
-241 LYS 141 GLU 143
-242 LYS 141 GLU 144
-243 PHE 142 GLU 144
-244 PHE 142 LEU 145
-245 GLU 143 LEU 145
-246 GLU 143 VAL 146
-247 GLU 144 VAL 146
-248 GLU 144 GLN 147
-249 LEU 145 GLN 147
-250 LEU 145 THR 148
-251 LEU 145 ARG 149
-252 VAL 146 THR 148
-253 VAL 146 ARG 149
-254 VAL 146 ASN 150
-255 GLN 147 ARG 149
-256 GLN 147 ASN 150
-257 THR 148 ASN 150
-258 THR 148 GLN 151
-259 ARG 149 GLN 151
-260 ARG 149 GLY 152
-261 ASN 150 GLY 152
-262 ASN 150 ASP 153
-263 GLN 151 ASP 153
-264 GLN 151 HIS 154
-265 GLN 151 LEU 155
-266 GLY 152 HIS 154
-267 GLY 152 LEU 155
-268 GLY 152 LEU 156
-269 ASP 153 LEU 155
-270 ASP 153 LEU 156
-271 ASP 153 HIS 157
-272 HIS 154 LEU 156
-273 HIS 154 HIS 157
-274 HIS 154 SER 158
-275 LEU 155 HIS 157
-276 LEU 155 SER 158
-277 LEU 155 THR 159
-278 LEU 156 SER 158
-279 LEU 156 THR 159
-280 HIS 157 THR 159
-281 HIS 157 ARG 160
-282 SER 158 ARG 160
-283 SER 158 LYS 161
-284 THR 159 LYS 161
-285 THR 159 GLN 162
-286 ARG 160 GLN 162
-287 ARG 160 VAL 163
-288 LYS 161 VAL 163
-289 LYS 161 GLU 164
-290 GLN 162 GLU 164
-291 GLN 162 GLU 165
-292 VAL 163 GLU 165
-293 VAL 163 ALA 166
-294 GLU 164 ALA 166
-295 GLU 165 GLY 167
-296 ALA 166 ASP 168
-297 ALA 166 LYS 169
-298 GLY 167 LYS 169
-299 ASP 168 LEU 170
-300 LEU 170 ALA 172
-301 LEU 170 ASP 173
-302 LEU 170 ASP 174
-303 PRO 171 ASP 173
-304 PRO 171 ASP 174
-305 PRO 171 LYS 175
-306 ALA 172 ASP 174
-307 ALA 172 LYS 175
-308 ASP 173 LYS 175
-309 ASP 173 THR 176
-310 ASP 174 THR 176
-311 ASP 174 ALA 177
-312 LYS 175 ALA 177
-313 LYS 175 ILE 178
-314 THR 176 ILE 178
-315 THR 176 GLU 179
-316 ALA 177 GLU 179
-317 ALA 177 SER 180
-318 ALA 177 ALA 181
-319 ILE 178 SER 180
-320 ILE 178 ALA 181
-321 ILE 178 LEU 182
-322 GLU 179 ALA 181
-323 GLU 179 LEU 182
-324 SER 180 LEU 182
-325 SER 180 THR 183
-326 ALA 181 THR 183
-327 ALA 181 ALA 184
-328 LEU 182 ALA 184
-329 LEU 182 LEU 185
-330 THR 183 LEU 185
-331 THR 183 GLU 186
-332 ALA 184 GLU 186
-333 ALA 184 THR 187
-334 ALA 184 ALA 188
-335 LEU 185 THR 187
-336 LEU 185 ALA 188
-337 GLU 186 ALA 188
-338 GLU 186 LEU 189
-339 THR 187 LEU 189
-340 THR 187 LYS 190
-341 ALA 188 LYS 190
-342 LEU 189 GLY 191
-343 GLY 191 ASP 193
-344 GLU 192 LYS 194
-345 ASP 193 ALA 195
-346 ASP 193 ALA 196
-347 LYS 194 ALA 196
-348 LYS 194 ILE 197
-349 LYS 194 GLU 198
-350 ALA 195 ILE 197
-351 ALA 195 GLU 198
-352 ALA 195 ALA 199
-353 ALA 196 GLU 198
-354 ALA 196 ALA 199
-355 ILE 197 ALA 199
-356 ILE 197 LYS 200
-357 GLU 198 LYS 200
-358 GLU 198 MET 201
-359 ALA 199 MET 201
-360 ALA 199 GLN 202
-361 LYS 200 GLN 202
-362 LYS 200 GLU 203
-363 MET 201 GLU 203
-364 MET 201 LEU 204
-365 MET 201 ALA 205
-366 GLN 202 LEU 204
-367 GLN 202 ALA 205
-368 GLU 203 ALA 205
-369 GLU 203 GLN 206
-370 LEU 204 GLN 206
-371 LEU 204 VAL 207
-372 ALA 205 VAL 207
-373 ALA 205 SER 208
-374 GLN 206 SER 208
-375 VAL 207 GLN 209
-376 SER 208 LYS 210
-377 SER 208 LEU 211
-378 GLN 209 LEU 211
-379 GLN 209 MET 212
-380 LYS 210 MET 212
-381 LYS 210 GLU 213
-382 LYS 210 ILE 214
-383 LEU 211 GLU 213
-384 LEU 211 ILE 214
-385 LEU 211 ALA 215
-386 MET 212 ILE 214
-387 MET 212 ALA 215
-388 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -209.294896541063
- VDW energy between peptide-group centers: -396.040517237313
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.60394
- 2 VAL 7 ASN 28 -0.65982
- 3 VAL 7 THR 29 -0.62227
- 4 THR 8 LYS 27 -0.31129
- 5 PRO 9 LYS 27 -0.40278
- 6 LEU 10 ALA 26 -0.43855
- 7 LEU 10 GLN 55 -0.50397
- 8 LEU 10 GLY 56 -0.30845
- 9 SER 11 ILE 25 -0.72983
- 10 SER 11 GLN 55 -0.93508
- 11 LEU 12 THR 23 -0.47885
- 12 LEU 12 LEU 24 -0.37698
- 13 LEU 12 LEU 54 -0.65794
- 14 GLY 13 THR 22 -0.35676
- 15 GLY 13 VAL 53 -0.55170
- 16 ILE 14 MET 21 -0.38688
- 17 GLU 15 GLY 19 -0.48832
- 18 GLU 15 VAL 20 -0.88899
- 19 THR 16 GLY 18 -1.32126
- 20 THR 16 LEU 221 -0.31507
- 21 GLY 19 ARG 60 -0.66131
- 22 VAL 20 LYS 59 -0.42186
- 23 VAL 20 ARG 60 -0.61922
- 24 ALA 26 ASN 28 -0.50703
- 25 PRO 32 ILE 91 -0.36995
- 26 THR 33 ASP 90 -0.47968
- 27 LYS 34 THR 88 -0.33989
- 28 LYS 34 PHE 89 -0.47603
- 29 HIS 35 THR 88 -0.47733
- 30 SER 36 VAL 87 -0.42388
- 31 PHE 39 ARG 219 -0.89684
- 32 THR 41 ARG 80 -0.31869
- 33 GLU 43 ASN 45 -0.71617
- 34 GLU 43 PRO 79 -0.48880
- 35 SER 47 ASP 73 -0.32869
- 36 SER 47 GLY 74 -0.33767
- 37 ALA 48 LEU 72 -0.40811
- 38 VAL 49 ASN 71 -0.30017
- 39 VAL 49 THR 223 -0.77658
- 40 SER 50 PHE 70 -0.72163
- 41 ILE 51 GLN 69 -0.89461
- 42 HIS 52 GLY 68 -0.63940
- 43 VAL 53 SER 66 -0.94635
- 44 LEU 54 ASN 64 -0.35703
- 45 LEU 54 LYS 65 -0.59040
- 46 GLN 55 ASN 64 -0.30462
- 47 ARG 60 ALA 62 -0.96436
- 48 ALA 61 ASP 63 -0.87064
- 49 ILE 85 ALA 101 -0.55451
- 50 ILE 85 LYS 102 -0.30567
- 51 PHE 89 HIS 98 -0.42335
- 52 ASP 90 LEU 97 -0.68927
- 53 ILE 91 GLY 95 -0.47855
- 54 ILE 91 ILE 96 -0.42895
- 55 ASP 92 ASP 94 -0.95036
- 56 ILE 96 ILE 114 -0.36299
- 57 LEU 97 THR 113 -0.51103
- 58 HIS 98 ILE 112 -0.55284
- 59 VAL 99 LYS 111 -0.48612
- 60 SER 100 GLU 109 -0.40941
- 61 SER 100 GLN 110 -0.49873
- 62 ALA 101 LYS 108 -0.36567
- 63 LYS 102 GLY 107 -0.60233
- 64 LYS 102 LYS 108 -0.30056
- 65 ASP 103 ASN 105 -0.67828
- 66 LYS 115 SER 117 -0.86446
- 67 LEU 120 GLU 124 -0.37701
- 68 ASN 121 ASP 123 -0.96718
- 69 ASN 121 GLU 124 -0.45807
- 70 GLU 122 GLU 124 -1.09515
- 71 GLU 122 ILE 125 -0.47615
- 72 ASP 123 ILE 125 -1.21814
- 73 ASP 123 GLN 126 -0.52180
- 74 GLU 124 GLN 126 -1.72301
- 75 GLU 124 LYS 127 -0.67802
- 76 ILE 125 LYS 127 -1.32044
- 77 ILE 125 MET 128 -0.39167
- 78 GLN 126 MET 128 -1.02869
- 79 GLN 126 VAL 129 -0.57630
- 80 LYS 127 VAL 129 -1.50368
- 81 LYS 127 ARG 130 -0.53444
- 82 MET 128 ARG 130 -0.83593
- 83 MET 128 ASP 131 -0.43620
- 84 VAL 129 ASP 131 -0.98975
- 85 ARG 130 ALA 132 -0.62498
- 86 ARG 130 GLU 133 -0.33774
- 87 ASP 131 GLU 133 -1.51728
- 88 ASP 131 ALA 134 -0.46564
- 89 ALA 132 ALA 134 -0.93074
- 90 ALA 132 ASN 135 -0.48225
- 91 GLU 133 ASN 135 -1.03344
- 92 ASN 135 GLU 137 -1.35160
- 93 ASN 135 ALA 138 -0.53174
- 94 ALA 136 ALA 138 -1.09497
- 95 ALA 136 ASP 139 -0.52538
- 96 GLU 137 ASP 139 -1.51413
- 97 GLU 137 ARG 140 -0.57310
- 98 ALA 138 ARG 140 -1.37127
- 99 ALA 138 LYS 141 -0.59573
-100 ASP 139 LYS 141 -1.15450
-101 ASP 139 PHE 142 -0.44875
-102 ARG 140 PHE 142 -0.80957
-103 ARG 140 GLU 143 -0.48963
-104 LYS 141 GLU 143 -1.52762
-105 LYS 141 GLU 144 -0.39725
-106 PHE 142 GLU 144 -0.77592
-107 PHE 142 LEU 145 -0.36606
-108 GLU 143 LEU 145 -1.23160
-109 GLU 143 VAL 146 -0.38170
-110 GLU 144 VAL 146 -0.81552
-111 GLU 144 GLN 147 -0.36668
-112 LEU 145 GLN 147 -1.07873
-113 LEU 145 THR 148 -0.42660
-114 VAL 146 THR 148 -0.77202
-115 VAL 146 ARG 149 -0.48189
-116 GLN 147 ARG 149 -1.26147
-117 GLN 147 ASN 150 -0.47263
-118 THR 148 ASN 150 -0.89499
-119 THR 148 GLN 151 -0.33369
-120 ARG 149 GLN 151 -1.24406
-121 ARG 149 GLY 152 -0.46584
-122 ASN 150 GLY 152 -1.12429
-123 ASN 150 ASP 153 -0.37331
-124 GLN 151 ASP 153 -1.19579
-125 GLN 151 HIS 154 -0.57002
-126 GLY 152 HIS 154 -1.82548
-127 GLY 152 LEU 155 -0.74484
-128 ASP 153 LEU 155 -1.21604
-129 ASP 153 LEU 156 -0.53067
-130 HIS 154 LEU 156 -1.07827
-131 HIS 154 HIS 157 -0.54327
-132 LEU 155 HIS 157 -0.97616
-133 LEU 155 SER 158 -0.51253
-134 LEU 156 SER 158 -0.96520
-135 LEU 156 THR 159 -0.49335
-136 HIS 157 THR 159 -0.98562
-137 SER 158 ARG 160 -0.62899
-138 SER 158 LYS 161 -0.40893
-139 THR 159 LYS 161 -1.27587
-140 ARG 160 GLN 162 -0.51251
-141 LYS 161 VAL 163 -1.14846
-142 LYS 161 GLU 164 -0.39216
-143 GLN 162 GLU 164 -0.98981
-144 GLN 162 GLU 165 -0.37312
-145 VAL 163 GLU 165 -1.26979
-146 VAL 163 ALA 166 -0.47248
-147 GLU 164 ALA 166 -1.08565
-148 ALA 166 ASP 168 -1.01978
-149 ALA 166 LYS 169 -0.46078
-150 GLY 167 LYS 169 -0.69163
-151 PRO 171 ASP 173 -1.15888
-152 PRO 171 ASP 174 -0.61693
-153 ALA 172 ASP 174 -1.38787
-154 ALA 172 LYS 175 -0.47955
-155 ASP 173 LYS 175 -0.89063
-156 ASP 174 THR 176 -0.78463
-157 LYS 175 ALA 177 -0.81132
-158 LYS 175 ILE 178 -0.40053
-159 THR 176 ILE 178 -1.02180
-160 THR 176 GLU 179 -0.38957
-161 ALA 177 GLU 179 -0.99437
-162 ALA 177 SER 180 -0.53554
-163 ILE 178 SER 180 -1.35925
-164 ILE 178 ALA 181 -0.61791
-165 GLU 179 ALA 181 -1.08242
-166 GLU 179 LEU 182 -0.41288
-167 SER 180 LEU 182 -1.00418
-168 SER 180 THR 183 -0.41118
-169 ALA 181 THR 183 -1.06331
-170 ALA 181 ALA 184 -0.46433
-171 LEU 182 ALA 184 -1.13780
-172 LEU 182 LEU 185 -0.49761
-173 THR 183 LEU 185 -1.15168
-174 THR 183 GLU 186 -0.42772
-175 ALA 184 GLU 186 -1.07139
-176 ALA 184 THR 187 -0.56099
-177 LEU 185 THR 187 -1.35242
-178 LEU 185 ALA 188 -0.54000
-179 GLU 186 ALA 188 -1.05451
-180 GLU 186 LEU 189 -0.34791
-181 THR 187 LEU 189 -1.06560
-182 ALA 188 LYS 190 -0.68848
-183 ASP 193 ALA 195 -1.08452
-184 ASP 193 ALA 196 -0.43076
-185 LYS 194 ALA 196 -1.17975
-186 LYS 194 ILE 197 -0.58293
-187 ALA 195 ILE 197 -1.35932
-188 ALA 195 GLU 198 -0.75295
-189 ALA 196 GLU 198 -1.29400
-190 ALA 196 ALA 199 -0.37832
-191 ILE 197 ALA 199 -0.77602
-192 ILE 197 LYS 200 -0.39961
-193 GLU 198 LYS 200 -1.13479
-194 GLU 198 MET 201 -0.39900
-195 ALA 199 MET 201 -0.91633
-196 ALA 199 GLN 202 -0.45350
-197 LYS 200 GLN 202 -1.81260
-198 LYS 200 GLU 203 -0.57167
-199 MET 201 GLU 203 -1.11770
-200 MET 201 LEU 204 -0.51650
-201 GLN 202 LEU 204 -1.46768
-202 GLN 202 ALA 205 -0.69476
-203 GLU 203 ALA 205 -1.28912
-204 GLU 203 GLN 206 -0.38030
-205 LEU 204 GLN 206 -0.89093
-206 LEU 204 VAL 207 -0.37839
-207 ALA 205 VAL 207 -0.70556
-208 SER 208 LYS 210 -0.91365
-209 SER 208 LEU 211 -0.36926
-210 GLN 209 LEU 211 -0.83311
-211 GLN 209 MET 212 -0.35118
-212 LYS 210 MET 212 -1.20110
-213 LYS 210 GLU 213 -0.46020
-214 LEU 211 GLU 213 -1.16167
-215 LEU 211 ILE 214 -0.60138
-216 MET 212 ILE 214 -1.17221
-217 MET 212 ALA 215 -0.55242
-218 GLU 213 ALA 215 -0.99295
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.60394
- 2 VAL 7 ASN 28 -0.65982
- 3 PRO 9 LYS 27 -0.40278
- 4 LEU 10 ALA 26 -0.43855
- 5 LEU 10 GLY 56 -0.30845
- 6 SER 11 ILE 25 -0.72983
- 7 SER 11 GLN 55 -0.93508
- 8 LEU 12 THR 23 -0.47885
- 9 LEU 12 LEU 54 -0.65794
- 10 GLY 13 THR 22 -0.35676
- 11 GLY 13 VAL 53 -0.55170
- 12 ILE 14 MET 21 -0.38688
- 13 GLU 15 VAL 20 -0.88899
- 14 THR 16 GLY 18 -1.32126
- 15 THR 16 LEU 221 -0.31507
- 16 GLY 19 ARG 60 -0.66131
- 17 VAL 20 LYS 59 -0.42186
- 18 ALA 26 ASN 28 -0.50703
- 19 PRO 32 ILE 91 -0.36995
- 20 THR 33 ASP 90 -0.47968
- 21 LYS 34 PHE 89 -0.47603
- 22 HIS 35 THR 88 -0.47733
- 23 SER 36 VAL 87 -0.42388
- 24 PHE 39 ARG 219 -0.89684
- 25 THR 41 ARG 80 -0.31869
- 26 GLU 43 ASN 45 -0.71617
- 27 GLU 43 PRO 79 -0.48880
- 28 SER 47 GLY 74 -0.33767
- 29 ALA 48 LEU 72 -0.40811
- 30 VAL 49 ASN 71 -0.30017
- 31 VAL 49 THR 223 -0.77658
- 32 SER 50 PHE 70 -0.72163
- 33 ILE 51 GLN 69 -0.89461
- 34 HIS 52 GLY 68 -0.63940
- 35 VAL 53 SER 66 -0.94635
- 36 LEU 54 LYS 65 -0.59040
- 37 GLN 55 ASN 64 -0.30462
- 38 ARG 60 ALA 62 -0.96436
- 39 ALA 61 ASP 63 -0.87064
- 40 ILE 85 ALA 101 -0.55451
- 41 PHE 89 HIS 98 -0.42335
- 42 ASP 90 LEU 97 -0.68927
- 43 ILE 91 GLY 95 -0.47855
- 44 ASP 92 ASP 94 -0.95036
- 45 ILE 96 ILE 114 -0.36299
- 46 LEU 97 THR 113 -0.51103
- 47 HIS 98 ILE 112 -0.55284
- 48 VAL 99 LYS 111 -0.48612
- 49 SER 100 GLN 110 -0.49873
- 50 ALA 101 LYS 108 -0.36567
- 51 LYS 102 GLY 107 -0.60233
- 52 ASP 103 ASN 105 -0.67828
- 53 LYS 115 SER 117 -0.86446
- 54 LEU 120 GLU 124 -0.37701
- 55 ASN 121 ASP 123 -0.96718
- 56 ASN 121 GLU 124 -0.45807
- 57 GLU 122 GLU 124 -1.09515
- 58 GLU 122 ILE 125 -0.47615
- 59 ASP 123 ILE 125 -1.21814
- 60 ASP 123 GLN 126 -0.52180
- 61 GLU 124 GLN 126 -1.72301
- 62 GLU 124 LYS 127 -0.67802
- 63 ILE 125 LYS 127 -1.32044
- 64 ILE 125 MET 128 -0.39167
- 65 GLN 126 MET 128 -1.02869
- 66 GLN 126 VAL 129 -0.57630
- 67 LYS 127 VAL 129 -1.50368
- 68 LYS 127 ARG 130 -0.53444
- 69 MET 128 ARG 130 -0.83593
- 70 MET 128 ASP 131 -0.43620
- 71 VAL 129 ASP 131 -0.98975
- 72 ARG 130 ALA 132 -0.62498
- 73 ARG 130 GLU 133 -0.33774
- 74 ASP 131 GLU 133 -1.51728
- 75 ASP 131 ALA 134 -0.46564
- 76 ALA 132 ALA 134 -0.93074
- 77 ALA 132 ASN 135 -0.48225
- 78 GLU 133 ASN 135 -1.03344
- 79 ASN 135 GLU 137 -1.35160
- 80 ASN 135 ALA 138 -0.53174
- 81 ALA 136 ALA 138 -1.09497
- 82 ALA 136 ASP 139 -0.52538
- 83 GLU 137 ASP 139 -1.51413
- 84 GLU 137 ARG 140 -0.57310
- 85 ALA 138 ARG 140 -1.37127
- 86 ALA 138 LYS 141 -0.59573
- 87 ASP 139 LYS 141 -1.15450
- 88 ASP 139 PHE 142 -0.44875
- 89 ARG 140 PHE 142 -0.80957
- 90 ARG 140 GLU 143 -0.48963
- 91 LYS 141 GLU 143 -1.52762
- 92 LYS 141 GLU 144 -0.39725
- 93 PHE 142 GLU 144 -0.77592
- 94 PHE 142 LEU 145 -0.36606
- 95 GLU 143 LEU 145 -1.23160
- 96 GLU 143 VAL 146 -0.38170
- 97 GLU 144 VAL 146 -0.81552
- 98 GLU 144 GLN 147 -0.36668
- 99 LEU 145 GLN 147 -1.07873
-100 LEU 145 THR 148 -0.42660
-101 VAL 146 THR 148 -0.77202
-102 VAL 146 ARG 149 -0.48189
-103 GLN 147 ARG 149 -1.26147
-104 GLN 147 ASN 150 -0.47263
-105 THR 148 ASN 150 -0.89499
-106 THR 148 GLN 151 -0.33369
-107 ARG 149 GLN 151 -1.24406
-108 ARG 149 GLY 152 -0.46584
-109 ASN 150 GLY 152 -1.12429
-110 ASN 150 ASP 153 -0.37331
-111 GLN 151 ASP 153 -1.19579
-112 GLN 151 HIS 154 -0.57002
-113 GLY 152 HIS 154 -1.82548
-114 GLY 152 LEU 155 -0.74484
-115 ASP 153 LEU 155 -1.21604
-116 ASP 153 LEU 156 -0.53067
-117 HIS 154 LEU 156 -1.07827
-118 HIS 154 HIS 157 -0.54327
-119 LEU 155 HIS 157 -0.97616
-120 LEU 155 SER 158 -0.51253
-121 LEU 156 SER 158 -0.96520
-122 LEU 156 THR 159 -0.49335
-123 HIS 157 THR 159 -0.98562
-124 SER 158 ARG 160 -0.62899
-125 SER 158 LYS 161 -0.40893
-126 THR 159 LYS 161 -1.27587
-127 ARG 160 GLN 162 -0.51251
-128 LYS 161 VAL 163 -1.14846
-129 LYS 161 GLU 164 -0.39216
-130 GLN 162 GLU 164 -0.98981
-131 GLN 162 GLU 165 -0.37312
-132 VAL 163 GLU 165 -1.26979
-133 VAL 163 ALA 166 -0.47248
-134 GLU 164 ALA 166 -1.08565
-135 ALA 166 ASP 168 -1.01978
-136 ALA 166 LYS 169 -0.46078
-137 GLY 167 LYS 169 -0.69163
-138 PRO 171 ASP 173 -1.15888
-139 PRO 171 ASP 174 -0.61693
-140 ALA 172 ASP 174 -1.38787
-141 ALA 172 LYS 175 -0.47955
-142 ASP 173 LYS 175 -0.89063
-143 ASP 174 THR 176 -0.78463
-144 LYS 175 ALA 177 -0.81132
-145 LYS 175 ILE 178 -0.40053
-146 THR 176 ILE 178 -1.02180
-147 THR 176 GLU 179 -0.38957
-148 ALA 177 GLU 179 -0.99437
-149 ALA 177 SER 180 -0.53554
-150 ILE 178 SER 180 -1.35925
-151 ILE 178 ALA 181 -0.61791
-152 GLU 179 ALA 181 -1.08242
-153 GLU 179 LEU 182 -0.41288
-154 SER 180 LEU 182 -1.00418
-155 SER 180 THR 183 -0.41118
-156 ALA 181 THR 183 -1.06331
-157 ALA 181 ALA 184 -0.46433
-158 LEU 182 ALA 184 -1.13780
-159 LEU 182 LEU 185 -0.49761
-160 THR 183 LEU 185 -1.15168
-161 THR 183 GLU 186 -0.42772
-162 ALA 184 GLU 186 -1.07139
-163 ALA 184 THR 187 -0.56099
-164 LEU 185 THR 187 -1.35242
-165 LEU 185 ALA 188 -0.54000
-166 GLU 186 ALA 188 -1.05451
-167 GLU 186 LEU 189 -0.34791
-168 THR 187 LEU 189 -1.06560
-169 ALA 188 LYS 190 -0.68848
-170 ASP 193 ALA 195 -1.08452
-171 ASP 193 ALA 196 -0.43076
-172 LYS 194 ALA 196 -1.17975
-173 LYS 194 ILE 197 -0.58293
-174 ALA 195 ILE 197 -1.35932
-175 ALA 195 GLU 198 -0.75295
-176 ALA 196 GLU 198 -1.29400
-177 ALA 196 ALA 199 -0.37832
-178 ILE 197 ALA 199 -0.77602
-179 ILE 197 LYS 200 -0.39961
-180 GLU 198 LYS 200 -1.13479
-181 GLU 198 MET 201 -0.39900
-182 ALA 199 MET 201 -0.91633
-183 ALA 199 GLN 202 -0.45350
-184 LYS 200 GLN 202 -1.81260
-185 LYS 200 GLU 203 -0.57167
-186 MET 201 GLU 203 -1.11770
-187 MET 201 LEU 204 -0.51650
-188 GLN 202 LEU 204 -1.46768
-189 GLN 202 ALA 205 -0.69476
-190 GLU 203 ALA 205 -1.28912
-191 GLU 203 GLN 206 -0.38030
-192 LEU 204 GLN 206 -0.89093
-193 LEU 204 VAL 207 -0.37839
-194 ALA 205 VAL 207 -0.70556
-195 SER 208 LYS 210 -0.91365
-196 SER 208 LEU 211 -0.36926
-197 GLN 209 LEU 211 -0.83311
-198 GLN 209 MET 212 -0.35118
-199 LYS 210 MET 212 -1.20110
-200 LYS 210 GLU 213 -0.46020
-201 LEU 211 GLU 213 -1.16167
-202 LEU 211 ILE 214 -0.60138
-203 MET 212 ILE 214 -1.17221
-204 MET 212 ALA 215 -0.55242
-205 GLU 213 ALA 215 -0.99295
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 174 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 47 52 72 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 95 100 114 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 48 53 73 68
- beta 53 56 67 64
- beta 96 101 115 110
- helix 122 133
- helix 136 161
- helix 175 191
- helix 194 209
- helix 210 216
- roznica 0.351889285125245 1
- roznica 0.352170105168661 1
- roznica 0.352471995621605 1
- roznica 0.352795257049622 1
- roznica 0.353140116463677 1
- roznica 0.353506725141099 1
- roznica 0.353895157334442 1
- roznica 0.354305409877481 1
- roznica 0.354737402653534 1
- roznica 0.355190979858147 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 ILE 51
- 40 ILE 14 HIS 52
- 41 GLU 15 MET 17
- 42 GLU 15 GLY 18
- 43 GLU 15 GLY 19
- 44 GLU 15 VAL 20
- 45 GLU 15 MET 21
- 46 GLU 15 LEU 221
- 47 THR 16 GLY 18
- 48 THR 16 GLY 19
- 49 THR 16 LEU 220
- 50 THR 16 LEU 221
- 51 MET 17 GLY 19
- 52 GLY 19 LYS 59
- 53 GLY 19 ARG 60
- 54 GLY 19 ALA 61
- 55 VAL 20 LYS 59
- 56 VAL 20 ARG 60
- 57 THR 23 ILE 25
- 58 ALA 26 ASN 28
- 59 LYS 27 THR 29
- 60 THR 30 PRO 32
- 61 ILE 31 ILE 91
- 62 ILE 31 ASP 92
- 63 PRO 32 ASP 90
- 64 PRO 32 ILE 91
- 65 THR 33 PHE 89
- 66 THR 33 ASP 90
- 67 LYS 34 THR 88
- 68 LYS 34 PHE 89
- 69 HIS 35 VAL 87
- 70 HIS 35 THR 88
- 71 SER 36 GLU 86
- 72 SER 36 VAL 87
- 73 GLN 37 GLU 86
- 74 VAL 38 ASN 218
- 75 PHE 39 PRO 83
- 76 PHE 39 GLN 84
- 77 PHE 39 ASN 218
- 78 PHE 39 ARG 219
- 79 PHE 39 LEU 220
- 80 SER 40 ALA 42
- 81 SER 40 ARG 80
- 82 SER 40 GLY 81
- 83 SER 40 MET 82
- 84 SER 40 PRO 83
- 85 SER 40 ARG 219
- 86 SER 40 LEU 220
- 87 THR 41 GLU 43
- 88 THR 41 ARG 80
- 89 THR 41 LEU 220
- 90 THR 41 LEU 221
- 91 ALA 42 ARG 80
- 92 GLU 43 ASN 45
- 93 GLU 43 PRO 79
- 94 GLU 43 ARG 80
- 95 ASP 44 GLN 46
- 96 ASP 44 PRO 77
- 97 ASP 44 ALA 78
- 98 ASP 44 PRO 79
- 99 ASN 45 SER 47
-100 ASN 45 PRO 77
-101 GLN 46 ALA 48
-102 SER 47 ASP 73
-103 SER 47 GLY 74
-104 ALA 48 ASN 71
-105 ALA 48 LEU 72
-106 ALA 48 ASP 73
-107 ALA 48 THR 223
-108 VAL 49 PHE 70
-109 VAL 49 ASN 71
-110 VAL 49 LEU 222
-111 VAL 49 THR 223
-112 SER 50 GLN 69
-113 SER 50 PHE 70
-114 ILE 51 GLY 68
-115 ILE 51 GLN 69
-116 HIS 52 SER 66
-117 HIS 52 LEU 67
-118 HIS 52 GLY 68
-119 HIS 52 GLN 69
-120 VAL 53 LYS 65
-121 VAL 53 SER 66
-122 VAL 53 LEU 67
-123 LEU 54 ASN 64
-124 LEU 54 LYS 65
-125 LEU 54 SER 66
-126 GLN 55 ASN 64
-127 GLY 56 ARG 58
-128 GLU 57 LYS 59
-129 ARG 58 ARG 60
-130 LYS 59 ALA 61
-131 ARG 60 ALA 62
-132 ARG 60 ASP 63
-133 ALA 61 ASP 63
-134 ALA 62 ASN 64
-135 LYS 65 LEU 67
-136 SER 66 GLY 68
-137 ILE 75 PRO 77
-138 ALA 78 ARG 80
-139 PRO 79 GLY 81
-140 ARG 80 MET 82
-141 GLY 81 PRO 83
-142 ILE 85 ALA 101
-143 ILE 85 LYS 102
-144 GLU 86 SER 100
-145 GLU 86 ALA 101
-146 VAL 87 VAL 99
-147 VAL 87 SER 100
-148 THR 88 HIS 98
-149 THR 88 VAL 99
-150 PHE 89 LEU 97
-151 PHE 89 HIS 98
-152 ASP 90 ILE 96
-153 ASP 90 LEU 97
-154 ILE 91 ALA 93
-155 ILE 91 ASP 94
-156 ILE 91 GLY 95
-157 ILE 91 ILE 96
-158 ILE 91 LEU 97
-159 ASP 92 ASP 94
-160 ASP 92 GLY 95
-161 ALA 93 GLY 95
-162 ASP 94 ILE 96
-163 GLY 95 LYS 115
-164 ILE 96 THR 113
-165 ILE 96 ILE 114
-166 ILE 96 LYS 115
-167 LEU 97 ILE 112
-168 LEU 97 THR 113
-169 HIS 98 LYS 111
-170 HIS 98 ILE 112
-171 HIS 98 THR 113
-172 VAL 99 GLN 110
-173 VAL 99 LYS 111
-174 SER 100 GLU 109
-175 SER 100 GLN 110
-176 ALA 101 LYS 108
-177 ALA 101 GLU 109
-178 LYS 102 LYS 104
-179 LYS 102 ASN 105
-180 LYS 102 SER 106
-181 LYS 102 GLY 107
-182 LYS 102 LYS 108
-183 ASP 103 ASN 105
-184 ASP 103 SER 106
-185 LYS 104 SER 106
-186 ASN 105 GLY 107
-187 ILE 114 ALA 116
-188 ILE 114 SER 117
-189 LYS 115 SER 117
-190 ALA 116 SER 118
-191 LEU 120 GLU 122
-192 LEU 120 ASP 123
-193 LEU 120 GLU 124
-194 ASN 121 ASP 123
-195 ASN 121 GLU 124
-196 ASN 121 ILE 125
-197 GLU 122 GLU 124
-198 GLU 122 ILE 125
-199 ASP 123 ILE 125
-200 ASP 123 GLN 126
-201 GLU 124 GLN 126
-202 GLU 124 LYS 127
-203 ILE 125 LYS 127
-204 ILE 125 MET 128
-205 GLN 126 MET 128
-206 GLN 126 VAL 129
-207 GLN 126 ARG 130
-208 LYS 127 VAL 129
-209 LYS 127 ARG 130
-210 LYS 127 ASP 131
-211 MET 128 ARG 130
-212 MET 128 ASP 131
-213 VAL 129 ASP 131
-214 VAL 129 ALA 132
-215 ARG 130 ALA 132
-216 ARG 130 GLU 133
-217 ASP 131 GLU 133
-218 ASP 131 ALA 134
-219 ASP 131 ASN 135
-220 ALA 132 ALA 134
-221 ALA 132 ASN 135
-222 GLU 133 ASN 135
-223 ALA 134 ALA 136
-224 ASN 135 GLU 137
-225 ASN 135 ALA 138
-226 ASN 135 ASP 139
-227 ALA 136 ALA 138
-228 ALA 136 ASP 139
-229 GLU 137 ASP 139
-230 GLU 137 ARG 140
-231 GLU 137 LYS 141
-232 ALA 138 ARG 140
-233 ALA 138 LYS 141
-234 ALA 138 PHE 142
-235 ASP 139 LYS 141
-236 ASP 139 PHE 142
-237 ASP 139 GLU 143
-238 ARG 140 PHE 142
-239 ARG 140 GLU 143
-240 LYS 141 GLU 143
-241 LYS 141 GLU 144
-242 PHE 142 GLU 144
-243 PHE 142 LEU 145
-244 GLU 143 LEU 145
-245 GLU 143 VAL 146
-246 GLU 144 VAL 146
-247 GLU 144 GLN 147
-248 LEU 145 GLN 147
-249 LEU 145 THR 148
-250 LEU 145 ARG 149
-251 VAL 146 THR 148
-252 VAL 146 ARG 149
-253 VAL 146 ASN 150
-254 GLN 147 ARG 149
-255 GLN 147 ASN 150
-256 THR 148 ASN 150
-257 THR 148 GLN 151
-258 ARG 149 GLN 151
-259 ARG 149 GLY 152
-260 ASN 150 GLY 152
-261 ASN 150 ASP 153
-262 GLN 151 ASP 153
-263 GLN 151 HIS 154
-264 GLN 151 LEU 155
-265 GLY 152 HIS 154
-266 GLY 152 LEU 155
-267 GLY 152 LEU 156
-268 ASP 153 LEU 155
-269 ASP 153 LEU 156
-270 ASP 153 HIS 157
-271 HIS 154 LEU 156
-272 HIS 154 HIS 157
-273 HIS 154 SER 158
-274 LEU 155 HIS 157
-275 LEU 155 SER 158
-276 LEU 155 THR 159
-277 LEU 156 SER 158
-278 LEU 156 THR 159
-279 HIS 157 THR 159
-280 HIS 157 ARG 160
-281 SER 158 ARG 160
-282 SER 158 LYS 161
-283 THR 159 LYS 161
-284 THR 159 GLN 162
-285 ARG 160 GLN 162
-286 ARG 160 VAL 163
-287 LYS 161 VAL 163
-288 LYS 161 GLU 164
-289 GLN 162 GLU 164
-290 GLN 162 GLU 165
-291 VAL 163 GLU 165
-292 VAL 163 ALA 166
-293 GLU 164 ALA 166
-294 GLU 165 GLY 167
-295 ALA 166 ASP 168
-296 ALA 166 LYS 169
-297 GLY 167 LYS 169
-298 ASP 168 LEU 170
-299 LEU 170 ALA 172
-300 LEU 170 ASP 173
-301 LEU 170 ASP 174
-302 PRO 171 ASP 173
-303 PRO 171 ASP 174
-304 PRO 171 LYS 175
-305 ALA 172 ASP 174
-306 ALA 172 LYS 175
-307 ASP 173 LYS 175
-308 ASP 173 THR 176
-309 ASP 174 THR 176
-310 ASP 174 ALA 177
-311 LYS 175 ALA 177
-312 LYS 175 ILE 178
-313 THR 176 ILE 178
-314 THR 176 GLU 179
-315 ALA 177 GLU 179
-316 ALA 177 SER 180
-317 ALA 177 ALA 181
-318 ILE 178 SER 180
-319 ILE 178 ALA 181
-320 ILE 178 LEU 182
-321 GLU 179 ALA 181
-322 GLU 179 LEU 182
-323 SER 180 LEU 182
-324 SER 180 THR 183
-325 ALA 181 THR 183
-326 ALA 181 ALA 184
-327 LEU 182 ALA 184
-328 LEU 182 LEU 185
-329 THR 183 LEU 185
-330 THR 183 GLU 186
-331 ALA 184 GLU 186
-332 ALA 184 THR 187
-333 ALA 184 ALA 188
-334 LEU 185 THR 187
-335 LEU 185 ALA 188
-336 GLU 186 ALA 188
-337 GLU 186 LEU 189
-338 THR 187 LEU 189
-339 THR 187 LYS 190
-340 ALA 188 LYS 190
-341 LEU 189 GLY 191
-342 GLY 191 ASP 193
-343 GLU 192 LYS 194
-344 ASP 193 ALA 195
-345 ASP 193 ALA 196
-346 LYS 194 ALA 196
-347 LYS 194 ILE 197
-348 LYS 194 GLU 198
-349 ALA 195 ILE 197
-350 ALA 195 GLU 198
-351 ALA 195 ALA 199
-352 ALA 196 GLU 198
-353 ALA 196 ALA 199
-354 ILE 197 ALA 199
-355 ILE 197 LYS 200
-356 GLU 198 LYS 200
-357 GLU 198 MET 201
-358 ALA 199 MET 201
-359 ALA 199 GLN 202
-360 LYS 200 GLN 202
-361 LYS 200 GLU 203
-362 MET 201 GLU 203
-363 MET 201 LEU 204
-364 MET 201 ALA 205
-365 GLN 202 LEU 204
-366 GLN 202 ALA 205
-367 GLU 203 ALA 205
-368 GLU 203 GLN 206
-369 LEU 204 GLN 206
-370 LEU 204 VAL 207
-371 ALA 205 VAL 207
-372 ALA 205 SER 208
-373 GLN 206 SER 208
-374 VAL 207 GLN 209
-375 SER 208 LYS 210
-376 SER 208 LEU 211
-377 GLN 209 LEU 211
-378 GLN 209 MET 212
-379 LYS 210 MET 212
-380 LYS 210 GLU 213
-381 LYS 210 ILE 214
-382 LEU 211 GLU 213
-383 LEU 211 ILE 214
-384 LEU 211 ALA 215
-385 MET 212 ILE 214
-386 MET 212 ALA 215
-387 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -209.708746268493
- VDW energy between peptide-group centers: -395.227282345845
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.60694
- 2 VAL 7 ASN 28 -0.64967
- 3 VAL 7 THR 29 -0.62010
- 4 THR 8 LYS 27 -0.31053
- 5 PRO 9 LYS 27 -0.39897
- 6 LEU 10 ALA 26 -0.44190
- 7 LEU 10 GLN 55 -0.50201
- 8 LEU 10 GLY 56 -0.30714
- 9 SER 11 ILE 25 -0.73656
- 10 SER 11 GLN 55 -0.92932
- 11 LEU 12 THR 23 -0.48007
- 12 LEU 12 LEU 24 -0.37715
- 13 LEU 12 LEU 54 -0.66003
- 14 GLY 13 THR 22 -0.35956
- 15 GLY 13 VAL 53 -0.54725
- 16 ILE 14 MET 21 -0.38964
- 17 GLU 15 GLY 19 -0.48653
- 18 GLU 15 VAL 20 -0.87163
- 19 THR 16 GLY 18 -1.33634
- 20 THR 16 LEU 221 -0.31464
- 21 GLY 19 ARG 60 -0.66844
- 22 VAL 20 LYS 59 -0.42659
- 23 VAL 20 ARG 60 -0.62237
- 24 ALA 26 ASN 28 -0.51368
- 25 PRO 32 ILE 91 -0.36708
- 26 THR 33 ASP 90 -0.47796
- 27 LYS 34 THR 88 -0.33786
- 28 LYS 34 PHE 89 -0.47148
- 29 HIS 35 THR 88 -0.47354
- 30 SER 36 VAL 87 -0.42470
- 31 PHE 39 ARG 219 -0.89701
- 32 THR 41 ARG 80 -0.31905
- 33 GLU 43 ASN 45 -0.69366
- 34 GLU 43 PRO 79 -0.52680
- 35 SER 47 ASP 73 -0.32532
- 36 SER 47 GLY 74 -0.34436
- 37 ALA 48 LEU 72 -0.40963
- 38 VAL 49 THR 223 -0.77919
- 39 SER 50 PHE 70 -0.71323
- 40 ILE 51 GLN 69 -0.88611
- 41 HIS 52 GLY 68 -0.64274
- 42 VAL 53 SER 66 -0.94665
- 43 LEU 54 ASN 64 -0.35380
- 44 LEU 54 LYS 65 -0.59044
- 45 GLN 55 ASN 64 -0.30611
- 46 ARG 60 ALA 62 -0.96228
- 47 ALA 61 ASP 63 -0.86879
- 48 ILE 85 ALA 101 -0.54585
- 49 ILE 85 LYS 102 -0.31256
- 50 PHE 89 HIS 98 -0.42831
- 51 ASP 90 LEU 97 -0.69137
- 52 ILE 91 GLY 95 -0.47786
- 53 ILE 91 ILE 96 -0.42901
- 54 ASP 92 ASP 94 -0.94890
- 55 ILE 96 ILE 114 -0.36358
- 56 LEU 97 THR 113 -0.50772
- 57 HIS 98 ILE 112 -0.55495
- 58 VAL 99 LYS 111 -0.48585
- 59 SER 100 GLU 109 -0.40997
- 60 SER 100 GLN 110 -0.50164
- 61 ALA 101 LYS 108 -0.36192
- 62 LYS 102 GLY 107 -0.59617
- 63 ASP 103 ASN 105 -0.67728
- 64 LYS 115 SER 117 -0.86049
- 65 LEU 120 GLU 124 -0.38460
- 66 ASN 121 ASP 123 -0.99283
- 67 ASN 121 GLU 124 -0.48535
- 68 GLU 122 GLU 124 -1.17351
- 69 GLU 122 ILE 125 -0.48582
- 70 ASP 123 ILE 125 -1.17600
- 71 ASP 123 GLN 126 -0.50990
- 72 GLU 124 GLN 126 -1.70100
- 73 GLU 124 LYS 127 -0.67262
- 74 ILE 125 LYS 127 -1.36661
- 75 ILE 125 MET 128 -0.39697
- 76 GLN 126 MET 128 -1.07386
- 77 GLN 126 VAL 129 -0.59199
- 78 LYS 127 VAL 129 -1.54774
- 79 LYS 127 ARG 130 -0.53138
- 80 MET 128 ARG 130 -0.82324
- 81 MET 128 ASP 131 -0.43077
- 82 VAL 129 ASP 131 -1.00913
- 83 ARG 130 ALA 132 -0.60648
- 84 ARG 130 GLU 133 -0.32772
- 85 ASP 131 GLU 133 -1.52764
- 86 ASP 131 ALA 134 -0.46366
- 87 ALA 132 ALA 134 -0.92902
- 88 ALA 132 ASN 135 -0.49722
- 89 GLU 133 ASN 135 -1.09780
- 90 ASN 135 GLU 137 -1.34427
- 91 ASN 135 ALA 138 -0.52744
- 92 ALA 136 ALA 138 -1.10541
- 93 ALA 136 ASP 139 -0.53181
- 94 GLU 137 ASP 139 -1.56838
- 95 GLU 137 ARG 140 -0.58834
- 96 ALA 138 ARG 140 -1.35598
- 97 ALA 138 LYS 141 -0.59676
- 98 ASP 139 LYS 141 -1.15448
- 99 ASP 139 PHE 142 -0.43254
-100 ARG 140 PHE 142 -0.77907
-101 ARG 140 GLU 143 -0.48351
-102 LYS 141 GLU 143 -1.53337
-103 LYS 141 GLU 144 -0.39802
-104 PHE 142 GLU 144 -0.78839
-105 PHE 142 LEU 145 -0.37235
-106 GLU 143 LEU 145 -1.27185
-107 GLU 143 VAL 146 -0.38784
-108 GLU 144 VAL 146 -0.80191
-109 GLU 144 GLN 147 -0.36832
-110 LEU 145 GLN 147 -1.09699
-111 LEU 145 THR 148 -0.42039
-112 VAL 146 THR 148 -0.75145
-113 VAL 146 ARG 149 -0.47374
-114 GLN 147 ARG 149 -1.26955
-115 GLN 147 ASN 150 -0.47085
-116 THR 148 ASN 150 -0.89479
-117 THR 148 GLN 151 -0.33288
-118 ARG 149 GLN 151 -1.28405
-119 ARG 149 GLY 152 -0.47508
-120 ASN 150 GLY 152 -1.12739
-121 ASN 150 ASP 153 -0.37178
-122 GLN 151 ASP 153 -1.18390
-123 GLN 151 HIS 154 -0.56981
-124 GLY 152 HIS 154 -1.81896
-125 GLY 152 LEU 155 -0.74861
-126 ASP 153 LEU 155 -1.22840
-127 ASP 153 LEU 156 -0.53102
-128 HIS 154 LEU 156 -1.06834
-129 HIS 154 HIS 157 -0.53954
-130 LEU 155 HIS 157 -0.97234
-131 LEU 155 SER 158 -0.51161
-132 LEU 156 SER 158 -0.97297
-133 LEU 156 THR 159 -0.50562
-134 HIS 157 THR 159 -1.00108
-135 SER 158 ARG 160 -0.59710
-136 SER 158 LYS 161 -0.39536
-137 THR 159 LYS 161 -1.27993
-138 ARG 160 GLN 162 -0.51811
-139 LYS 161 VAL 163 -1.17242
-140 LYS 161 GLU 164 -0.39479
-141 GLN 162 GLU 164 -0.97931
-142 GLN 162 GLU 165 -0.36553
-143 VAL 163 GLU 165 -1.25957
-144 VAL 163 ALA 166 -0.47441
-145 GLU 164 ALA 166 -1.13823
-146 ALA 166 ASP 168 -1.02161
-147 ALA 166 LYS 169 -0.46146
-148 GLY 167 LYS 169 -0.69398
-149 PRO 171 ASP 173 -1.17176
-150 PRO 171 ASP 174 -0.61726
-151 ALA 172 ASP 174 -1.37120
-152 ALA 172 LYS 175 -0.47177
-153 ASP 173 LYS 175 -0.88113
-154 ASP 174 THR 176 -0.79381
-155 LYS 175 ALA 177 -0.80900
-156 LYS 175 ILE 178 -0.40124
-157 THR 176 ILE 178 -1.01575
-158 THR 176 GLU 179 -0.39197
-159 ALA 177 GLU 179 -0.99564
-160 ALA 177 SER 180 -0.53554
-161 ILE 178 SER 180 -1.35497
-162 ILE 178 ALA 181 -0.61867
-163 GLU 179 ALA 181 -1.07690
-164 GLU 179 LEU 182 -0.40912
-165 SER 180 LEU 182 -1.00042
-166 SER 180 THR 183 -0.40930
-167 ALA 181 THR 183 -1.06561
-168 ALA 181 ALA 184 -0.46699
-169 LEU 182 ALA 184 -1.14082
-170 LEU 182 LEU 185 -0.49994
-171 THR 183 LEU 185 -1.16059
-172 THR 183 GLU 186 -0.43042
-173 ALA 184 GLU 186 -1.06753
-174 ALA 184 THR 187 -0.55757
-175 LEU 185 THR 187 -1.34161
-176 LEU 185 ALA 188 -0.54021
-177 GLU 186 ALA 188 -1.05795
-178 GLU 186 LEU 189 -0.34969
-179 THR 187 LEU 189 -1.06843
-180 ALA 188 LYS 190 -0.69437
-181 ASP 193 ALA 195 -1.08740
-182 ASP 193 ALA 196 -0.43008
-183 LYS 194 ALA 196 -1.17057
-184 LYS 194 ILE 197 -0.58254
-185 ALA 195 ILE 197 -1.35807
-186 ALA 195 GLU 198 -0.75293
-187 ALA 196 GLU 198 -1.30000
-188 ALA 196 ALA 199 -0.37779
-189 ILE 197 ALA 199 -0.76979
-190 ILE 197 LYS 200 -0.39914
-191 GLU 198 LYS 200 -1.13564
-192 GLU 198 MET 201 -0.39597
-193 ALA 199 MET 201 -0.90222
-194 ALA 199 GLN 202 -0.45322
-195 LYS 200 GLN 202 -1.81758
-196 LYS 200 GLU 203 -0.57168
-197 MET 201 GLU 203 -1.11333
-198 MET 201 LEU 204 -0.51561
-199 GLN 202 LEU 204 -1.45693
-200 GLN 202 ALA 205 -0.69608
-201 GLU 203 ALA 205 -1.30466
-202 GLU 203 GLN 206 -0.38067
-203 LEU 204 GLN 206 -0.88684
-204 LEU 204 VAL 207 -0.37734
-205 ALA 205 VAL 207 -0.69924
-206 SER 208 LYS 210 -0.91675
-207 SER 208 LEU 211 -0.36806
-208 GLN 209 LEU 211 -0.83098
-209 GLN 209 MET 212 -0.35091
-210 LYS 210 MET 212 -1.21231
-211 LYS 210 GLU 213 -0.46147
-212 LEU 211 GLU 213 -1.16896
-213 LEU 211 ILE 214 -0.60917
-214 MET 212 ILE 214 -1.18850
-215 MET 212 ALA 215 -0.55594
-216 GLU 213 ALA 215 -0.98890
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.60694
- 2 VAL 7 ASN 28 -0.64967
- 3 PRO 9 LYS 27 -0.39897
- 4 LEU 10 ALA 26 -0.44190
- 5 LEU 10 GLY 56 -0.30714
- 6 SER 11 ILE 25 -0.73656
- 7 SER 11 GLN 55 -0.92932
- 8 LEU 12 THR 23 -0.48007
- 9 LEU 12 LEU 54 -0.66003
- 10 GLY 13 THR 22 -0.35956
- 11 GLY 13 VAL 53 -0.54725
- 12 ILE 14 MET 21 -0.38964
- 13 GLU 15 VAL 20 -0.87163
- 14 THR 16 GLY 18 -1.33634
- 15 THR 16 LEU 221 -0.31464
- 16 GLY 19 ARG 60 -0.66844
- 17 VAL 20 LYS 59 -0.42659
- 18 ALA 26 ASN 28 -0.51368
- 19 PRO 32 ILE 91 -0.36708
- 20 THR 33 ASP 90 -0.47796
- 21 LYS 34 PHE 89 -0.47148
- 22 HIS 35 THR 88 -0.47354
- 23 SER 36 VAL 87 -0.42470
- 24 PHE 39 ARG 219 -0.89701
- 25 THR 41 ARG 80 -0.31905
- 26 GLU 43 ASN 45 -0.69366
- 27 GLU 43 PRO 79 -0.52680
- 28 SER 47 GLY 74 -0.34436
- 29 ALA 48 LEU 72 -0.40963
- 30 VAL 49 THR 223 -0.77919
- 31 SER 50 PHE 70 -0.71323
- 32 ILE 51 GLN 69 -0.88611
- 33 HIS 52 GLY 68 -0.64274
- 34 VAL 53 SER 66 -0.94665
- 35 LEU 54 LYS 65 -0.59044
- 36 GLN 55 ASN 64 -0.30611
- 37 ARG 60 ALA 62 -0.96228
- 38 ALA 61 ASP 63 -0.86879
- 39 ILE 85 ALA 101 -0.54585
- 40 PHE 89 HIS 98 -0.42831
- 41 ASP 90 LEU 97 -0.69137
- 42 ILE 91 GLY 95 -0.47786
- 43 ASP 92 ASP 94 -0.94890
- 44 ILE 96 ILE 114 -0.36358
- 45 LEU 97 THR 113 -0.50772
- 46 HIS 98 ILE 112 -0.55495
- 47 VAL 99 LYS 111 -0.48585
- 48 SER 100 GLN 110 -0.50164
- 49 ALA 101 LYS 108 -0.36192
- 50 LYS 102 GLY 107 -0.59617
- 51 ASP 103 ASN 105 -0.67728
- 52 LYS 115 SER 117 -0.86049
- 53 LEU 120 GLU 124 -0.38460
- 54 ASN 121 ASP 123 -0.99283
- 55 ASN 121 GLU 124 -0.48535
- 56 GLU 122 GLU 124 -1.17351
- 57 GLU 122 ILE 125 -0.48582
- 58 ASP 123 ILE 125 -1.17600
- 59 ASP 123 GLN 126 -0.50990
- 60 GLU 124 GLN 126 -1.70100
- 61 GLU 124 LYS 127 -0.67262
- 62 ILE 125 LYS 127 -1.36661
- 63 ILE 125 MET 128 -0.39697
- 64 GLN 126 MET 128 -1.07386
- 65 GLN 126 VAL 129 -0.59199
- 66 LYS 127 VAL 129 -1.54774
- 67 LYS 127 ARG 130 -0.53138
- 68 MET 128 ARG 130 -0.82324
- 69 MET 128 ASP 131 -0.43077
- 70 VAL 129 ASP 131 -1.00913
- 71 ARG 130 ALA 132 -0.60648
- 72 ARG 130 GLU 133 -0.32772
- 73 ASP 131 GLU 133 -1.52764
- 74 ASP 131 ALA 134 -0.46366
- 75 ALA 132 ALA 134 -0.92902
- 76 ALA 132 ASN 135 -0.49722
- 77 GLU 133 ASN 135 -1.09780
- 78 ASN 135 GLU 137 -1.34427
- 79 ASN 135 ALA 138 -0.52744
- 80 ALA 136 ALA 138 -1.10541
- 81 ALA 136 ASP 139 -0.53181
- 82 GLU 137 ASP 139 -1.56838
- 83 GLU 137 ARG 140 -0.58834
- 84 ALA 138 ARG 140 -1.35598
- 85 ALA 138 LYS 141 -0.59676
- 86 ASP 139 LYS 141 -1.15448
- 87 ASP 139 PHE 142 -0.43254
- 88 ARG 140 PHE 142 -0.77907
- 89 ARG 140 GLU 143 -0.48351
- 90 LYS 141 GLU 143 -1.53337
- 91 LYS 141 GLU 144 -0.39802
- 92 PHE 142 GLU 144 -0.78839
- 93 PHE 142 LEU 145 -0.37235
- 94 GLU 143 LEU 145 -1.27185
- 95 GLU 143 VAL 146 -0.38784
- 96 GLU 144 VAL 146 -0.80191
- 97 GLU 144 GLN 147 -0.36832
- 98 LEU 145 GLN 147 -1.09699
- 99 LEU 145 THR 148 -0.42039
-100 VAL 146 THR 148 -0.75145
-101 VAL 146 ARG 149 -0.47374
-102 GLN 147 ARG 149 -1.26955
-103 GLN 147 ASN 150 -0.47085
-104 THR 148 ASN 150 -0.89479
-105 THR 148 GLN 151 -0.33288
-106 ARG 149 GLN 151 -1.28405
-107 ARG 149 GLY 152 -0.47508
-108 ASN 150 GLY 152 -1.12739
-109 ASN 150 ASP 153 -0.37178
-110 GLN 151 ASP 153 -1.18390
-111 GLN 151 HIS 154 -0.56981
-112 GLY 152 HIS 154 -1.81896
-113 GLY 152 LEU 155 -0.74861
-114 ASP 153 LEU 155 -1.22840
-115 ASP 153 LEU 156 -0.53102
-116 HIS 154 LEU 156 -1.06834
-117 HIS 154 HIS 157 -0.53954
-118 LEU 155 HIS 157 -0.97234
-119 LEU 155 SER 158 -0.51161
-120 LEU 156 SER 158 -0.97297
-121 LEU 156 THR 159 -0.50562
-122 HIS 157 THR 159 -1.00108
-123 SER 158 ARG 160 -0.59710
-124 SER 158 LYS 161 -0.39536
-125 THR 159 LYS 161 -1.27993
-126 ARG 160 GLN 162 -0.51811
-127 LYS 161 VAL 163 -1.17242
-128 LYS 161 GLU 164 -0.39479
-129 GLN 162 GLU 164 -0.97931
-130 GLN 162 GLU 165 -0.36553
-131 VAL 163 GLU 165 -1.25957
-132 VAL 163 ALA 166 -0.47441
-133 GLU 164 ALA 166 -1.13823
-134 ALA 166 ASP 168 -1.02161
-135 ALA 166 LYS 169 -0.46146
-136 GLY 167 LYS 169 -0.69398
-137 PRO 171 ASP 173 -1.17176
-138 PRO 171 ASP 174 -0.61726
-139 ALA 172 ASP 174 -1.37120
-140 ALA 172 LYS 175 -0.47177
-141 ASP 173 LYS 175 -0.88113
-142 ASP 174 THR 176 -0.79381
-143 LYS 175 ALA 177 -0.80900
-144 LYS 175 ILE 178 -0.40124
-145 THR 176 ILE 178 -1.01575
-146 THR 176 GLU 179 -0.39197
-147 ALA 177 GLU 179 -0.99564
-148 ALA 177 SER 180 -0.53554
-149 ILE 178 SER 180 -1.35497
-150 ILE 178 ALA 181 -0.61867
-151 GLU 179 ALA 181 -1.07690
-152 GLU 179 LEU 182 -0.40912
-153 SER 180 LEU 182 -1.00042
-154 SER 180 THR 183 -0.40930
-155 ALA 181 THR 183 -1.06561
-156 ALA 181 ALA 184 -0.46699
-157 LEU 182 ALA 184 -1.14082
-158 LEU 182 LEU 185 -0.49994
-159 THR 183 LEU 185 -1.16059
-160 THR 183 GLU 186 -0.43042
-161 ALA 184 GLU 186 -1.06753
-162 ALA 184 THR 187 -0.55757
-163 LEU 185 THR 187 -1.34161
-164 LEU 185 ALA 188 -0.54021
-165 GLU 186 ALA 188 -1.05795
-166 GLU 186 LEU 189 -0.34969
-167 THR 187 LEU 189 -1.06843
-168 ALA 188 LYS 190 -0.69437
-169 ASP 193 ALA 195 -1.08740
-170 ASP 193 ALA 196 -0.43008
-171 LYS 194 ALA 196 -1.17057
-172 LYS 194 ILE 197 -0.58254
-173 ALA 195 ILE 197 -1.35807
-174 ALA 195 GLU 198 -0.75293
-175 ALA 196 GLU 198 -1.30000
-176 ALA 196 ALA 199 -0.37779
-177 ILE 197 ALA 199 -0.76979
-178 ILE 197 LYS 200 -0.39914
-179 GLU 198 LYS 200 -1.13564
-180 GLU 198 MET 201 -0.39597
-181 ALA 199 MET 201 -0.90222
-182 ALA 199 GLN 202 -0.45322
-183 LYS 200 GLN 202 -1.81758
-184 LYS 200 GLU 203 -0.57168
-185 MET 201 GLU 203 -1.11333
-186 MET 201 LEU 204 -0.51561
-187 GLN 202 LEU 204 -1.45693
-188 GLN 202 ALA 205 -0.69608
-189 GLU 203 ALA 205 -1.30466
-190 GLU 203 GLN 206 -0.38067
-191 LEU 204 GLN 206 -0.88684
-192 LEU 204 VAL 207 -0.37734
-193 ALA 205 VAL 207 -0.69924
-194 SER 208 LYS 210 -0.91675
-195 SER 208 LEU 211 -0.36806
-196 GLN 209 LEU 211 -0.83098
-197 GLN 209 MET 212 -0.35091
-198 LYS 210 MET 212 -1.21231
-199 LYS 210 GLU 213 -0.46147
-200 LEU 211 GLU 213 -1.16896
-201 LEU 211 ILE 214 -0.60917
-202 MET 212 ILE 214 -1.18850
-203 MET 212 ALA 215 -0.55594
-204 GLU 213 ALA 215 -0.98890
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 174 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 95 100 114 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 96 101 115 110
- helix 122 133
- helix 136 161
- helix 175 191
- helix 194 209
- helix 210 216
- roznica 0.355666052846762 1
- roznica 0.356162179472943 1
- roznica 0.356678991413167 1
- roznica 0.357216056640439 1
- roznica 0.357772883740128 1
- roznica 0.358348926609148 1
- roznica 0.358943589404221 1
- roznica 0.359556231704765 1
- roznica 0.360186173747579 1
- roznica 0.360832701698252 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 ILE 51
- 40 ILE 14 HIS 52
- 41 GLU 15 MET 17
- 42 GLU 15 GLY 18
- 43 GLU 15 GLY 19
- 44 GLU 15 VAL 20
- 45 GLU 15 MET 21
- 46 GLU 15 LEU 221
- 47 THR 16 GLY 18
- 48 THR 16 GLY 19
- 49 THR 16 LEU 220
- 50 THR 16 LEU 221
- 51 MET 17 GLY 19
- 52 GLY 19 LYS 59
- 53 GLY 19 ARG 60
- 54 GLY 19 ALA 61
- 55 VAL 20 LYS 59
- 56 VAL 20 ARG 60
- 57 THR 23 ILE 25
- 58 ALA 26 ASN 28
- 59 LYS 27 THR 29
- 60 THR 30 PRO 32
- 61 ILE 31 ILE 91
- 62 ILE 31 ASP 92
- 63 PRO 32 ASP 90
- 64 PRO 32 ILE 91
- 65 THR 33 PHE 89
- 66 THR 33 ASP 90
- 67 LYS 34 THR 88
- 68 LYS 34 PHE 89
- 69 HIS 35 VAL 87
- 70 HIS 35 THR 88
- 71 SER 36 GLU 86
- 72 SER 36 VAL 87
- 73 GLN 37 GLU 86
- 74 VAL 38 ASN 218
- 75 PHE 39 PRO 83
- 76 PHE 39 GLN 84
- 77 PHE 39 ASN 218
- 78 PHE 39 ARG 219
- 79 PHE 39 LEU 220
- 80 SER 40 ALA 42
- 81 SER 40 ARG 80
- 82 SER 40 GLY 81
- 83 SER 40 MET 82
- 84 SER 40 PRO 83
- 85 SER 40 ARG 219
- 86 SER 40 LEU 220
- 87 THR 41 GLU 43
- 88 THR 41 ARG 80
- 89 THR 41 LEU 220
- 90 THR 41 LEU 221
- 91 ALA 42 ARG 80
- 92 GLU 43 ASN 45
- 93 GLU 43 PRO 79
- 94 GLU 43 ARG 80
- 95 ASP 44 GLN 46
- 96 ASP 44 PRO 77
- 97 ASP 44 ALA 78
- 98 ASP 44 PRO 79
- 99 ASN 45 SER 47
-100 ASN 45 PRO 77
-101 GLN 46 ALA 48
-102 SER 47 ASP 73
-103 SER 47 GLY 74
-104 ALA 48 ASN 71
-105 ALA 48 LEU 72
-106 ALA 48 ASP 73
-107 ALA 48 THR 223
-108 VAL 49 PHE 70
-109 VAL 49 ASN 71
-110 VAL 49 LEU 222
-111 VAL 49 THR 223
-112 SER 50 GLN 69
-113 SER 50 PHE 70
-114 ILE 51 GLY 68
-115 ILE 51 GLN 69
-116 HIS 52 SER 66
-117 HIS 52 LEU 67
-118 HIS 52 GLY 68
-119 HIS 52 GLN 69
-120 VAL 53 LYS 65
-121 VAL 53 SER 66
-122 VAL 53 LEU 67
-123 LEU 54 ASN 64
-124 LEU 54 LYS 65
-125 LEU 54 SER 66
-126 GLN 55 ASN 64
-127 GLY 56 ARG 58
-128 GLU 57 LYS 59
-129 ARG 58 ARG 60
-130 LYS 59 ALA 61
-131 ARG 60 ALA 62
-132 ARG 60 ASP 63
-133 ALA 61 ASP 63
-134 ALA 62 ASN 64
-135 LYS 65 LEU 67
-136 SER 66 GLY 68
-137 ILE 75 PRO 77
-138 ALA 78 ARG 80
-139 PRO 79 GLY 81
-140 ARG 80 MET 82
-141 GLY 81 PRO 83
-142 ILE 85 ALA 101
-143 ILE 85 LYS 102
-144 GLU 86 SER 100
-145 GLU 86 ALA 101
-146 VAL 87 VAL 99
-147 VAL 87 SER 100
-148 THR 88 HIS 98
-149 THR 88 VAL 99
-150 PHE 89 LEU 97
-151 PHE 89 HIS 98
-152 ASP 90 ILE 96
-153 ASP 90 LEU 97
-154 ILE 91 ALA 93
-155 ILE 91 ASP 94
-156 ILE 91 GLY 95
-157 ILE 91 ILE 96
-158 ILE 91 LEU 97
-159 ASP 92 ASP 94
-160 ASP 92 GLY 95
-161 ALA 93 GLY 95
-162 ASP 94 ILE 96
-163 GLY 95 LYS 115
-164 ILE 96 THR 113
-165 ILE 96 ILE 114
-166 ILE 96 LYS 115
-167 LEU 97 ILE 112
-168 LEU 97 THR 113
-169 HIS 98 LYS 111
-170 HIS 98 ILE 112
-171 HIS 98 THR 113
-172 VAL 99 GLN 110
-173 VAL 99 LYS 111
-174 SER 100 GLU 109
-175 SER 100 GLN 110
-176 ALA 101 LYS 108
-177 ALA 101 GLU 109
-178 LYS 102 LYS 104
-179 LYS 102 ASN 105
-180 LYS 102 SER 106
-181 LYS 102 GLY 107
-182 LYS 102 LYS 108
-183 ASP 103 ASN 105
-184 ASP 103 SER 106
-185 LYS 104 SER 106
-186 ASN 105 GLY 107
-187 ILE 114 ALA 116
-188 ILE 114 SER 117
-189 LYS 115 SER 117
-190 ALA 116 SER 118
-191 LEU 120 GLU 122
-192 LEU 120 ASP 123
-193 LEU 120 GLU 124
-194 ASN 121 ASP 123
-195 ASN 121 GLU 124
-196 ASN 121 ILE 125
-197 GLU 122 GLU 124
-198 GLU 122 ILE 125
-199 ASP 123 ILE 125
-200 ASP 123 GLN 126
-201 GLU 124 GLN 126
-202 GLU 124 LYS 127
-203 ILE 125 LYS 127
-204 ILE 125 MET 128
-205 GLN 126 MET 128
-206 GLN 126 VAL 129
-207 GLN 126 ARG 130
-208 LYS 127 VAL 129
-209 LYS 127 ARG 130
-210 LYS 127 ASP 131
-211 MET 128 ARG 130
-212 MET 128 ASP 131
-213 VAL 129 ASP 131
-214 VAL 129 ALA 132
-215 ARG 130 ALA 132
-216 ARG 130 GLU 133
-217 ASP 131 GLU 133
-218 ASP 131 ALA 134
-219 ASP 131 ASN 135
-220 ALA 132 ALA 134
-221 ALA 132 ASN 135
-222 GLU 133 ASN 135
-223 ALA 134 ALA 136
-224 ASN 135 GLU 137
-225 ASN 135 ALA 138
-226 ASN 135 ASP 139
-227 ALA 136 ALA 138
-228 ALA 136 ASP 139
-229 GLU 137 ASP 139
-230 GLU 137 ARG 140
-231 GLU 137 LYS 141
-232 ALA 138 ARG 140
-233 ALA 138 LYS 141
-234 ALA 138 PHE 142
-235 ASP 139 LYS 141
-236 ASP 139 PHE 142
-237 ASP 139 GLU 143
-238 ARG 140 PHE 142
-239 ARG 140 GLU 143
-240 LYS 141 GLU 143
-241 LYS 141 GLU 144
-242 PHE 142 GLU 144
-243 PHE 142 LEU 145
-244 GLU 143 LEU 145
-245 GLU 143 VAL 146
-246 GLU 144 VAL 146
-247 GLU 144 GLN 147
-248 LEU 145 GLN 147
-249 LEU 145 THR 148
-250 LEU 145 ARG 149
-251 VAL 146 THR 148
-252 VAL 146 ARG 149
-253 VAL 146 ASN 150
-254 GLN 147 ARG 149
-255 GLN 147 ASN 150
-256 THR 148 ASN 150
-257 THR 148 GLN 151
-258 ARG 149 GLN 151
-259 ARG 149 GLY 152
-260 ASN 150 GLY 152
-261 ASN 150 ASP 153
-262 GLN 151 ASP 153
-263 GLN 151 HIS 154
-264 GLN 151 LEU 155
-265 GLY 152 HIS 154
-266 GLY 152 LEU 155
-267 GLY 152 LEU 156
-268 ASP 153 LEU 155
-269 ASP 153 LEU 156
-270 ASP 153 HIS 157
-271 HIS 154 LEU 156
-272 HIS 154 HIS 157
-273 HIS 154 SER 158
-274 LEU 155 HIS 157
-275 LEU 155 SER 158
-276 LEU 155 THR 159
-277 LEU 156 SER 158
-278 LEU 156 THR 159
-279 HIS 157 THR 159
-280 HIS 157 ARG 160
-281 SER 158 ARG 160
-282 SER 158 LYS 161
-283 THR 159 LYS 161
-284 THR 159 GLN 162
-285 ARG 160 GLN 162
-286 ARG 160 VAL 163
-287 LYS 161 VAL 163
-288 LYS 161 GLU 164
-289 GLN 162 GLU 164
-290 GLN 162 GLU 165
-291 VAL 163 GLU 165
-292 VAL 163 ALA 166
-293 GLU 164 ALA 166
-294 GLU 165 GLY 167
-295 ALA 166 ASP 168
-296 ALA 166 LYS 169
-297 GLY 167 LYS 169
-298 ASP 168 LEU 170
-299 LEU 170 ALA 172
-300 LEU 170 ASP 173
-301 LEU 170 ASP 174
-302 PRO 171 ASP 173
-303 PRO 171 ASP 174
-304 PRO 171 LYS 175
-305 ALA 172 ASP 174
-306 ALA 172 LYS 175
-307 ASP 173 LYS 175
-308 ASP 173 THR 176
-309 ASP 174 THR 176
-310 ASP 174 ALA 177
-311 LYS 175 ALA 177
-312 LYS 175 ILE 178
-313 THR 176 ILE 178
-314 THR 176 GLU 179
-315 ALA 177 GLU 179
-316 ALA 177 SER 180
-317 ALA 177 ALA 181
-318 ILE 178 SER 180
-319 ILE 178 ALA 181
-320 ILE 178 LEU 182
-321 GLU 179 ALA 181
-322 GLU 179 LEU 182
-323 SER 180 LEU 182
-324 SER 180 THR 183
-325 ALA 181 THR 183
-326 ALA 181 ALA 184
-327 LEU 182 ALA 184
-328 LEU 182 LEU 185
-329 THR 183 LEU 185
-330 THR 183 GLU 186
-331 ALA 184 GLU 186
-332 ALA 184 THR 187
-333 ALA 184 ALA 188
-334 LEU 185 THR 187
-335 LEU 185 ALA 188
-336 GLU 186 ALA 188
-337 GLU 186 LEU 189
-338 THR 187 LEU 189
-339 THR 187 LYS 190
-340 ALA 188 LYS 190
-341 LEU 189 GLY 191
-342 GLY 191 ASP 193
-343 GLU 192 LYS 194
-344 ASP 193 ALA 195
-345 ASP 193 ALA 196
-346 LYS 194 ALA 196
-347 LYS 194 ILE 197
-348 LYS 194 GLU 198
-349 ALA 195 ILE 197
-350 ALA 195 GLU 198
-351 ALA 195 ALA 199
-352 ALA 196 GLU 198
-353 ALA 196 ALA 199
-354 ILE 197 ALA 199
-355 ILE 197 LYS 200
-356 GLU 198 LYS 200
-357 GLU 198 MET 201
-358 ALA 199 MET 201
-359 ALA 199 GLN 202
-360 LYS 200 GLN 202
-361 LYS 200 GLU 203
-362 MET 201 GLU 203
-363 MET 201 LEU 204
-364 MET 201 ALA 205
-365 GLN 202 LEU 204
-366 GLN 202 ALA 205
-367 GLU 203 ALA 205
-368 GLU 203 GLN 206
-369 LEU 204 GLN 206
-370 LEU 204 VAL 207
-371 ALA 205 VAL 207
-372 ALA 205 SER 208
-373 GLN 206 SER 208
-374 VAL 207 GLN 209
-375 SER 208 LYS 210
-376 SER 208 LEU 211
-377 GLN 209 LEU 211
-378 GLN 209 MET 212
-379 LYS 210 MET 212
-380 LYS 210 GLU 213
-381 LYS 210 ILE 214
-382 LEU 211 GLU 213
-383 LEU 211 ILE 214
-384 LEU 211 ALA 215
-385 MET 212 ILE 214
-386 MET 212 ALA 215
-387 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -210.134602477974
- VDW energy between peptide-group centers: -394.201599879546
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.60927
- 2 VAL 7 ASN 28 -0.63938
- 3 VAL 7 THR 29 -0.61658
- 4 THR 8 LYS 27 -0.30836
- 5 PRO 9 LYS 27 -0.39514
- 6 LEU 10 ALA 26 -0.44571
- 7 LEU 10 GLN 55 -0.49943
- 8 LEU 10 GLY 56 -0.30528
- 9 SER 11 ILE 25 -0.74139
- 10 SER 11 GLN 55 -0.92501
- 11 LEU 12 THR 23 -0.48098
- 12 LEU 12 LEU 24 -0.37672
- 13 LEU 12 LEU 54 -0.66128
- 14 GLY 13 THR 22 -0.36410
- 15 GLY 13 VAL 53 -0.54349
- 16 ILE 14 MET 21 -0.39374
- 17 GLU 15 GLY 19 -0.48511
- 18 GLU 15 VAL 20 -0.85174
- 19 THR 16 GLY 18 -1.34706
- 20 THR 16 LEU 221 -0.31444
- 21 GLY 19 ARG 60 -0.67544
- 22 VAL 20 LYS 59 -0.43250
- 23 VAL 20 ARG 60 -0.62629
- 24 ALA 26 ASN 28 -0.52087
- 25 PRO 32 ILE 91 -0.36377
- 26 THR 33 ASP 90 -0.47608
- 27 LYS 34 THR 88 -0.33506
- 28 LYS 34 PHE 89 -0.46633
- 29 HIS 35 THR 88 -0.46866
- 30 SER 36 VAL 87 -0.42538
- 31 PHE 39 ARG 219 -0.89704
- 32 THR 41 ARG 80 -0.31929
- 33 GLU 43 ASN 45 -0.67180
- 34 GLU 43 PRO 79 -0.57723
- 35 SER 47 ASP 73 -0.32238
- 36 SER 47 GLY 74 -0.35195
- 37 ALA 48 LEU 72 -0.41155
- 38 VAL 49 THR 223 -0.78349
- 39 SER 50 PHE 70 -0.70322
- 40 ILE 51 GLN 69 -0.87667
- 41 HIS 52 GLY 68 -0.64570
- 42 VAL 53 SER 66 -0.94550
- 43 LEU 54 ASN 64 -0.35032
- 44 LEU 54 LYS 65 -0.58998
- 45 GLN 55 ASN 64 -0.30809
- 46 ARG 60 ALA 62 -0.95855
- 47 ALA 61 ASP 63 -0.86512
- 48 ILE 85 ALA 101 -0.53631
- 49 ILE 85 LYS 102 -0.31862
- 50 PHE 89 HIS 98 -0.43316
- 51 ASP 90 LEU 97 -0.69309
- 52 ILE 91 GLY 95 -0.47831
- 53 ILE 91 ILE 96 -0.42937
- 54 ASP 92 ASP 94 -0.94783
- 55 ILE 96 ILE 114 -0.36305
- 56 LEU 97 THR 113 -0.50529
- 57 HIS 98 ILE 112 -0.55690
- 58 VAL 99 LYS 111 -0.48587
- 59 SER 100 GLU 109 -0.41154
- 60 SER 100 GLN 110 -0.50518
- 61 ALA 101 LYS 108 -0.35759
- 62 LYS 102 GLY 107 -0.58852
- 63 ASP 103 ASN 105 -0.67735
- 64 LYS 115 SER 117 -0.85982
- 65 LEU 120 GLU 124 -0.39490
- 66 ASN 121 ASP 123 -1.02100
- 67 ASN 121 GLU 124 -0.52084
- 68 GLU 122 GLU 124 -1.27546
- 69 GLU 122 ILE 125 -0.49701
- 70 ASP 123 ILE 125 -1.12610
- 71 ASP 123 GLN 126 -0.49348
- 72 GLU 124 GLN 126 -1.65449
- 73 GLU 124 LYS 127 -0.66774
- 74 ILE 125 LYS 127 -1.42777
- 75 ILE 125 MET 128 -0.40406
- 76 GLN 126 MET 128 -1.12967
- 77 GLN 126 VAL 129 -0.61125
- 78 LYS 127 VAL 129 -1.57224
- 79 LYS 127 ARG 130 -0.52465
- 80 MET 128 ARG 130 -0.80566
- 81 MET 128 ASP 131 -0.42512
- 82 VAL 129 ASP 131 -1.03117
- 83 ARG 130 ALA 132 -0.58221
- 84 ARG 130 GLU 133 -0.31406
- 85 ASP 131 GLU 133 -1.51555
- 86 ASP 131 ALA 134 -0.45899
- 87 ALA 132 ALA 134 -0.92272
- 88 ALA 132 ASN 135 -0.52096
- 89 GLU 133 ASN 135 -1.19701
- 90 ASN 135 GLU 137 -1.31482
- 91 ASN 135 ALA 138 -0.51851
- 92 ALA 136 ALA 138 -1.11288
- 93 ALA 136 ASP 139 -0.54019
- 94 GLU 137 ASP 139 -1.64852
- 95 GLU 137 ARG 140 -0.60937
- 96 ALA 138 ARG 140 -1.33606
- 97 ALA 138 LYS 141 -0.59925
- 98 ASP 139 LYS 141 -1.15557
- 99 ASP 139 PHE 142 -0.41315
-100 ARG 140 PHE 142 -0.74362
-101 ARG 140 GLU 143 -0.47487
-102 LYS 141 GLU 143 -1.53471
-103 LYS 141 GLU 144 -0.39937
-104 PHE 142 GLU 144 -0.80437
-105 PHE 142 LEU 145 -0.38014
-106 GLU 143 LEU 145 -1.33073
-107 GLU 143 VAL 146 -0.39582
-108 GLU 144 VAL 146 -0.78622
-109 GLU 144 GLN 147 -0.36982
-110 LEU 145 GLN 147 -1.11667
-111 LEU 145 THR 148 -0.41197
-112 VAL 146 THR 148 -0.73071
-113 VAL 146 ARG 149 -0.46399
-114 GLN 147 ARG 149 -1.26678
-115 GLN 147 ASN 150 -0.46784
-116 THR 148 ASN 150 -0.89573
-117 THR 148 GLN 151 -0.33230
-118 ARG 149 GLN 151 -1.33651
-119 ARG 149 GLY 152 -0.48784
-120 ASN 150 GLY 152 -1.13198
-121 ASN 150 ASP 153 -0.36942
-122 GLN 151 ASP 153 -1.16681
-123 GLN 151 HIS 154 -0.56790
-124 GLY 152 HIS 154 -1.81259
-125 GLY 152 LEU 155 -0.75166
-126 ASP 153 LEU 155 -1.24060
-127 ASP 153 LEU 156 -0.53220
-128 HIS 154 LEU 156 -1.05934
-129 HIS 154 HIS 157 -0.53576
-130 LEU 155 HIS 157 -0.96603
-131 LEU 155 SER 158 -0.51015
-132 LEU 156 SER 158 -0.98090
-133 LEU 156 THR 159 -0.51952
-134 HIS 157 THR 159 -1.01379
-135 SER 158 ARG 160 -0.56259
-136 SER 158 LYS 161 -0.37923
-137 THR 159 LYS 161 -1.27486
-138 THR 159 GLN 162 -0.30069
-139 ARG 160 GLN 162 -0.52390
-140 LYS 161 VAL 163 -1.20939
-141 LYS 161 GLU 164 -0.39761
-142 GLN 162 GLU 164 -0.95573
-143 GLN 162 GLU 165 -0.35527
-144 VAL 163 GLU 165 -1.24017
-145 VAL 163 ALA 166 -0.47577
-146 GLU 164 ALA 166 -1.20333
-147 ALA 166 ASP 168 -1.02350
-148 ALA 166 LYS 169 -0.46233
-149 GLY 167 LYS 169 -0.69729
-150 PRO 171 ASP 173 -1.18900
-151 PRO 171 ASP 174 -0.61919
-152 ALA 172 ASP 174 -1.35425
-153 ALA 172 LYS 175 -0.46488
-154 ASP 173 LYS 175 -0.87197
-155 ASP 174 THR 176 -0.80103
-156 LYS 175 ALA 177 -0.80636
-157 LYS 175 ILE 178 -0.40163
-158 THR 176 ILE 178 -1.01040
-159 THR 176 GLU 179 -0.39488
-160 ALA 177 GLU 179 -0.99739
-161 ALA 177 SER 180 -0.53677
-162 ILE 178 SER 180 -1.35680
-163 ILE 178 ALA 181 -0.61935
-164 GLU 179 ALA 181 -1.06656
-165 GLU 179 LEU 182 -0.40538
-166 SER 180 LEU 182 -1.00051
-167 SER 180 THR 183 -0.40771
-168 ALA 181 THR 183 -1.06858
-169 ALA 181 ALA 184 -0.46947
-170 LEU 182 ALA 184 -1.14200
-171 LEU 182 LEU 185 -0.50207
-172 THR 183 LEU 185 -1.17139
-173 THR 183 GLU 186 -0.43402
-174 ALA 184 GLU 186 -1.06735
-175 ALA 184 THR 187 -0.55446
-176 LEU 185 THR 187 -1.32757
-177 LEU 185 ALA 188 -0.53950
-178 GLU 186 ALA 188 -1.06058
-179 GLU 186 LEU 189 -0.35107
-180 THR 187 LEU 189 -1.07286
-181 ALA 188 LYS 190 -0.70103
-182 ASP 193 ALA 195 -1.09015
-183 ASP 193 ALA 196 -0.42835
-184 LYS 194 ALA 196 -1.15529
-185 LYS 194 ILE 197 -0.58176
-186 ALA 195 ILE 197 -1.35827
-187 ALA 195 GLU 198 -0.75629
-188 ALA 196 GLU 198 -1.30816
-189 ALA 196 ALA 199 -0.37818
-190 ILE 197 ALA 199 -0.76304
-191 ILE 197 LYS 200 -0.39693
-192 GLU 198 LYS 200 -1.12482
-193 GLU 198 MET 201 -0.39139
-194 ALA 199 MET 201 -0.89292
-195 ALA 199 GLN 202 -0.45272
-196 LYS 200 GLN 202 -1.82144
-197 LYS 200 GLU 203 -0.57402
-198 MET 201 GLU 203 -1.11481
-199 MET 201 LEU 204 -0.51504
-200 GLN 202 LEU 204 -1.44748
-201 GLN 202 ALA 205 -0.69733
-202 GLU 203 ALA 205 -1.31835
-203 GLU 203 GLN 206 -0.38109
-204 LEU 204 GLN 206 -0.88679
-205 LEU 204 VAL 207 -0.37639
-206 ALA 205 VAL 207 -0.69267
-207 SER 208 LYS 210 -0.92203
-208 SER 208 LEU 211 -0.36747
-209 GLN 209 LEU 211 -0.82851
-210 GLN 209 MET 212 -0.35001
-211 LYS 210 MET 212 -1.21958
-212 LYS 210 GLU 213 -0.46319
-213 LEU 211 GLU 213 -1.18049
-214 LEU 211 ILE 214 -0.61930
-215 MET 212 ILE 214 -1.20811
-216 MET 212 ALA 215 -0.55941
-217 GLU 213 ALA 215 -0.98131
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.60927
- 2 VAL 7 ASN 28 -0.63938
- 3 PRO 9 LYS 27 -0.39514
- 4 LEU 10 ALA 26 -0.44571
- 5 LEU 10 GLY 56 -0.30528
- 6 SER 11 ILE 25 -0.74139
- 7 SER 11 GLN 55 -0.92501
- 8 LEU 12 THR 23 -0.48098
- 9 LEU 12 LEU 54 -0.66128
- 10 GLY 13 THR 22 -0.36410
- 11 GLY 13 VAL 53 -0.54349
- 12 ILE 14 MET 21 -0.39374
- 13 GLU 15 VAL 20 -0.85174
- 14 THR 16 GLY 18 -1.34706
- 15 THR 16 LEU 221 -0.31444
- 16 GLY 19 ARG 60 -0.67544
- 17 VAL 20 LYS 59 -0.43250
- 18 ALA 26 ASN 28 -0.52087
- 19 PRO 32 ILE 91 -0.36377
- 20 THR 33 ASP 90 -0.47608
- 21 LYS 34 PHE 89 -0.46633
- 22 HIS 35 THR 88 -0.46866
- 23 SER 36 VAL 87 -0.42538
- 24 PHE 39 ARG 219 -0.89704
- 25 THR 41 ARG 80 -0.31929
- 26 GLU 43 ASN 45 -0.67180
- 27 GLU 43 PRO 79 -0.57723
- 28 SER 47 GLY 74 -0.35195
- 29 ALA 48 LEU 72 -0.41155
- 30 VAL 49 THR 223 -0.78349
- 31 SER 50 PHE 70 -0.70322
- 32 ILE 51 GLN 69 -0.87667
- 33 HIS 52 GLY 68 -0.64570
- 34 VAL 53 SER 66 -0.94550
- 35 LEU 54 LYS 65 -0.58998
- 36 GLN 55 ASN 64 -0.30809
- 37 ARG 60 ALA 62 -0.95855
- 38 ALA 61 ASP 63 -0.86512
- 39 ILE 85 ALA 101 -0.53631
- 40 PHE 89 HIS 98 -0.43316
- 41 ASP 90 LEU 97 -0.69309
- 42 ILE 91 GLY 95 -0.47831
- 43 ASP 92 ASP 94 -0.94783
- 44 ILE 96 ILE 114 -0.36305
- 45 LEU 97 THR 113 -0.50529
- 46 HIS 98 ILE 112 -0.55690
- 47 VAL 99 LYS 111 -0.48587
- 48 SER 100 GLN 110 -0.50518
- 49 ALA 101 LYS 108 -0.35759
- 50 LYS 102 GLY 107 -0.58852
- 51 ASP 103 ASN 105 -0.67735
- 52 LYS 115 SER 117 -0.85982
- 53 LEU 120 GLU 124 -0.39490
- 54 ASN 121 ASP 123 -1.02100
- 55 ASN 121 GLU 124 -0.52084
- 56 GLU 122 GLU 124 -1.27546
- 57 GLU 122 ILE 125 -0.49701
- 58 ASP 123 ILE 125 -1.12610
- 59 ASP 123 GLN 126 -0.49348
- 60 GLU 124 GLN 126 -1.65449
- 61 GLU 124 LYS 127 -0.66774
- 62 ILE 125 LYS 127 -1.42777
- 63 ILE 125 MET 128 -0.40406
- 64 GLN 126 MET 128 -1.12967
- 65 GLN 126 VAL 129 -0.61125
- 66 LYS 127 VAL 129 -1.57224
- 67 LYS 127 ARG 130 -0.52465
- 68 MET 128 ARG 130 -0.80566
- 69 MET 128 ASP 131 -0.42512
- 70 VAL 129 ASP 131 -1.03117
- 71 ARG 130 ALA 132 -0.58221
- 72 ARG 130 GLU 133 -0.31406
- 73 ASP 131 GLU 133 -1.51555
- 74 ASP 131 ALA 134 -0.45899
- 75 ALA 132 ALA 134 -0.92272
- 76 ALA 132 ASN 135 -0.52096
- 77 GLU 133 ASN 135 -1.19701
- 78 ASN 135 GLU 137 -1.31482
- 79 ASN 135 ALA 138 -0.51851
- 80 ALA 136 ALA 138 -1.11288
- 81 ALA 136 ASP 139 -0.54019
- 82 GLU 137 ASP 139 -1.64852
- 83 GLU 137 ARG 140 -0.60937
- 84 ALA 138 ARG 140 -1.33606
- 85 ALA 138 LYS 141 -0.59925
- 86 ASP 139 LYS 141 -1.15557
- 87 ASP 139 PHE 142 -0.41315
- 88 ARG 140 PHE 142 -0.74362
- 89 ARG 140 GLU 143 -0.47487
- 90 LYS 141 GLU 143 -1.53471
- 91 LYS 141 GLU 144 -0.39937
- 92 PHE 142 GLU 144 -0.80437
- 93 PHE 142 LEU 145 -0.38014
- 94 GLU 143 LEU 145 -1.33073
- 95 GLU 143 VAL 146 -0.39582
- 96 GLU 144 VAL 146 -0.78622
- 97 GLU 144 GLN 147 -0.36982
- 98 LEU 145 GLN 147 -1.11667
- 99 LEU 145 THR 148 -0.41197
-100 VAL 146 THR 148 -0.73071
-101 VAL 146 ARG 149 -0.46399
-102 GLN 147 ARG 149 -1.26678
-103 GLN 147 ASN 150 -0.46784
-104 THR 148 ASN 150 -0.89573
-105 THR 148 GLN 151 -0.33230
-106 ARG 149 GLN 151 -1.33651
-107 ARG 149 GLY 152 -0.48784
-108 ASN 150 GLY 152 -1.13198
-109 ASN 150 ASP 153 -0.36942
-110 GLN 151 ASP 153 -1.16681
-111 GLN 151 HIS 154 -0.56790
-112 GLY 152 HIS 154 -1.81259
-113 GLY 152 LEU 155 -0.75166
-114 ASP 153 LEU 155 -1.24060
-115 ASP 153 LEU 156 -0.53220
-116 HIS 154 LEU 156 -1.05934
-117 HIS 154 HIS 157 -0.53576
-118 LEU 155 HIS 157 -0.96603
-119 LEU 155 SER 158 -0.51015
-120 LEU 156 SER 158 -0.98090
-121 LEU 156 THR 159 -0.51952
-122 HIS 157 THR 159 -1.01379
-123 SER 158 ARG 160 -0.56259
-124 SER 158 LYS 161 -0.37923
-125 THR 159 LYS 161 -1.27486
-126 THR 159 GLN 162 -0.30069
-127 ARG 160 GLN 162 -0.52390
-128 LYS 161 VAL 163 -1.20939
-129 LYS 161 GLU 164 -0.39761
-130 GLN 162 GLU 164 -0.95573
-131 GLN 162 GLU 165 -0.35527
-132 VAL 163 GLU 165 -1.24017
-133 VAL 163 ALA 166 -0.47577
-134 GLU 164 ALA 166 -1.20333
-135 ALA 166 ASP 168 -1.02350
-136 ALA 166 LYS 169 -0.46233
-137 GLY 167 LYS 169 -0.69729
-138 PRO 171 ASP 173 -1.18900
-139 PRO 171 ASP 174 -0.61919
-140 ALA 172 ASP 174 -1.35425
-141 ALA 172 LYS 175 -0.46488
-142 ASP 173 LYS 175 -0.87197
-143 ASP 174 THR 176 -0.80103
-144 LYS 175 ALA 177 -0.80636
-145 LYS 175 ILE 178 -0.40163
-146 THR 176 ILE 178 -1.01040
-147 THR 176 GLU 179 -0.39488
-148 ALA 177 GLU 179 -0.99739
-149 ALA 177 SER 180 -0.53677
-150 ILE 178 SER 180 -1.35680
-151 ILE 178 ALA 181 -0.61935
-152 GLU 179 ALA 181 -1.06656
-153 GLU 179 LEU 182 -0.40538
-154 SER 180 LEU 182 -1.00051
-155 SER 180 THR 183 -0.40771
-156 ALA 181 THR 183 -1.06858
-157 ALA 181 ALA 184 -0.46947
-158 LEU 182 ALA 184 -1.14200
-159 LEU 182 LEU 185 -0.50207
-160 THR 183 LEU 185 -1.17139
-161 THR 183 GLU 186 -0.43402
-162 ALA 184 GLU 186 -1.06735
-163 ALA 184 THR 187 -0.55446
-164 LEU 185 THR 187 -1.32757
-165 LEU 185 ALA 188 -0.53950
-166 GLU 186 ALA 188 -1.06058
-167 GLU 186 LEU 189 -0.35107
-168 THR 187 LEU 189 -1.07286
-169 ALA 188 LYS 190 -0.70103
-170 ASP 193 ALA 195 -1.09015
-171 ASP 193 ALA 196 -0.42835
-172 LYS 194 ALA 196 -1.15529
-173 LYS 194 ILE 197 -0.58176
-174 ALA 195 ILE 197 -1.35827
-175 ALA 195 GLU 198 -0.75629
-176 ALA 196 GLU 198 -1.30816
-177 ALA 196 ALA 199 -0.37818
-178 ILE 197 ALA 199 -0.76304
-179 ILE 197 LYS 200 -0.39693
-180 GLU 198 LYS 200 -1.12482
-181 GLU 198 MET 201 -0.39139
-182 ALA 199 MET 201 -0.89292
-183 ALA 199 GLN 202 -0.45272
-184 LYS 200 GLN 202 -1.82144
-185 LYS 200 GLU 203 -0.57402
-186 MET 201 GLU 203 -1.11481
-187 MET 201 LEU 204 -0.51504
-188 GLN 202 LEU 204 -1.44748
-189 GLN 202 ALA 205 -0.69733
-190 GLU 203 ALA 205 -1.31835
-191 GLU 203 GLN 206 -0.38109
-192 LEU 204 GLN 206 -0.88679
-193 LEU 204 VAL 207 -0.37639
-194 ALA 205 VAL 207 -0.69267
-195 SER 208 LYS 210 -0.92203
-196 SER 208 LEU 211 -0.36747
-197 GLN 209 LEU 211 -0.82851
-198 GLN 209 MET 212 -0.35001
-199 LYS 210 MET 212 -1.21958
-200 LYS 210 GLU 213 -0.46319
-201 LEU 211 GLU 213 -1.18049
-202 LEU 211 ILE 214 -0.61930
-203 MET 212 ILE 214 -1.20811
-204 MET 212 ALA 215 -0.55941
-205 GLU 213 ALA 215 -0.98131
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 174 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 95 100 114 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 96 101 115 110
- helix 122 133
- helix 136 161
- helix 175 191
- helix 194 209
- helix 210 216
- roznica 0.361495126270331 1
- roznica 0.362172627101028 1
- roznica 0.362864418461806 1
- roznica 0.363569700170094 1
- roznica 0.364287661782584 1
- roznica 0.365017486400818 1
- roznica 0.365758354029567 1
- roznica 0.366509444460384 1
- roznica 0.367269939658183 1
- roznica 0.368039025611109 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 ILE 51
- 40 ILE 14 HIS 52
- 41 GLU 15 MET 17
- 42 GLU 15 GLY 18
- 43 GLU 15 GLY 19
- 44 GLU 15 VAL 20
- 45 GLU 15 MET 21
- 46 GLU 15 LEU 221
- 47 THR 16 GLY 18
- 48 THR 16 GLY 19
- 49 THR 16 LEU 220
- 50 THR 16 LEU 221
- 51 MET 17 GLY 19
- 52 GLY 19 LYS 59
- 53 GLY 19 ARG 60
- 54 GLY 19 ALA 61
- 55 VAL 20 LYS 59
- 56 VAL 20 ARG 60
- 57 THR 23 ILE 25
- 58 ALA 26 ASN 28
- 59 LYS 27 THR 29
- 60 THR 30 PRO 32
- 61 ILE 31 ILE 91
- 62 ILE 31 ASP 92
- 63 PRO 32 ASP 90
- 64 PRO 32 ILE 91
- 65 THR 33 PHE 89
- 66 THR 33 ASP 90
- 67 LYS 34 THR 88
- 68 LYS 34 PHE 89
- 69 HIS 35 VAL 87
- 70 HIS 35 THR 88
- 71 SER 36 GLU 86
- 72 SER 36 VAL 87
- 73 GLN 37 GLU 86
- 74 VAL 38 ASN 218
- 75 PHE 39 PRO 83
- 76 PHE 39 GLN 84
- 77 PHE 39 ASN 218
- 78 PHE 39 ARG 219
- 79 PHE 39 LEU 220
- 80 SER 40 ALA 42
- 81 SER 40 ARG 80
- 82 SER 40 GLY 81
- 83 SER 40 MET 82
- 84 SER 40 PRO 83
- 85 SER 40 ARG 219
- 86 SER 40 LEU 220
- 87 THR 41 GLU 43
- 88 THR 41 ARG 80
- 89 THR 41 LEU 220
- 90 THR 41 LEU 221
- 91 ALA 42 ARG 80
- 92 GLU 43 ASN 45
- 93 GLU 43 PRO 79
- 94 GLU 43 ARG 80
- 95 ASP 44 GLN 46
- 96 ASP 44 PRO 77
- 97 ASP 44 ALA 78
- 98 ASP 44 PRO 79
- 99 ASN 45 SER 47
-100 ASN 45 PRO 77
-101 GLN 46 ALA 48
-102 SER 47 ASP 73
-103 SER 47 GLY 74
-104 ALA 48 ASN 71
-105 ALA 48 LEU 72
-106 ALA 48 ASP 73
-107 ALA 48 THR 223
-108 VAL 49 PHE 70
-109 VAL 49 ASN 71
-110 VAL 49 LEU 222
-111 VAL 49 THR 223
-112 SER 50 GLN 69
-113 SER 50 PHE 70
-114 ILE 51 GLY 68
-115 ILE 51 GLN 69
-116 HIS 52 SER 66
-117 HIS 52 LEU 67
-118 HIS 52 GLY 68
-119 HIS 52 GLN 69
-120 VAL 53 LYS 65
-121 VAL 53 SER 66
-122 VAL 53 LEU 67
-123 LEU 54 ASN 64
-124 LEU 54 LYS 65
-125 LEU 54 SER 66
-126 GLN 55 ASN 64
-127 GLY 56 ARG 58
-128 GLU 57 LYS 59
-129 ARG 58 ARG 60
-130 LYS 59 ALA 61
-131 ARG 60 ALA 62
-132 ARG 60 ASP 63
-133 ALA 61 ASP 63
-134 ALA 62 ASN 64
-135 LYS 65 LEU 67
-136 SER 66 GLY 68
-137 ILE 75 PRO 77
-138 ALA 78 ARG 80
-139 PRO 79 GLY 81
-140 ARG 80 MET 82
-141 GLY 81 PRO 83
-142 ILE 85 ALA 101
-143 ILE 85 LYS 102
-144 GLU 86 SER 100
-145 GLU 86 ALA 101
-146 VAL 87 VAL 99
-147 VAL 87 SER 100
-148 THR 88 HIS 98
-149 THR 88 VAL 99
-150 PHE 89 LEU 97
-151 PHE 89 HIS 98
-152 ASP 90 ILE 96
-153 ASP 90 LEU 97
-154 ILE 91 ALA 93
-155 ILE 91 ASP 94
-156 ILE 91 GLY 95
-157 ILE 91 ILE 96
-158 ILE 91 LEU 97
-159 ASP 92 ASP 94
-160 ASP 92 GLY 95
-161 ALA 93 GLY 95
-162 GLY 95 LYS 115
-163 ILE 96 THR 113
-164 ILE 96 ILE 114
-165 ILE 96 LYS 115
-166 LEU 97 ILE 112
-167 LEU 97 THR 113
-168 HIS 98 LYS 111
-169 HIS 98 ILE 112
-170 HIS 98 THR 113
-171 VAL 99 GLN 110
-172 VAL 99 LYS 111
-173 SER 100 GLU 109
-174 SER 100 GLN 110
-175 ALA 101 LYS 108
-176 ALA 101 GLU 109
-177 LYS 102 LYS 104
-178 LYS 102 ASN 105
-179 LYS 102 SER 106
-180 LYS 102 GLY 107
-181 LYS 102 LYS 108
-182 ASP 103 ASN 105
-183 ASP 103 SER 106
-184 LYS 104 SER 106
-185 ASN 105 GLY 107
-186 ILE 114 ALA 116
-187 ILE 114 SER 117
-188 LYS 115 SER 117
-189 ALA 116 SER 118
-190 LEU 120 GLU 122
-191 LEU 120 ASP 123
-192 LEU 120 GLU 124
-193 ASN 121 ASP 123
-194 ASN 121 GLU 124
-195 ASN 121 ILE 125
-196 GLU 122 GLU 124
-197 GLU 122 ILE 125
-198 ASP 123 ILE 125
-199 ASP 123 GLN 126
-200 GLU 124 GLN 126
-201 GLU 124 LYS 127
-202 ILE 125 LYS 127
-203 ILE 125 MET 128
-204 GLN 126 MET 128
-205 GLN 126 VAL 129
-206 GLN 126 ARG 130
-207 LYS 127 VAL 129
-208 LYS 127 ARG 130
-209 LYS 127 ASP 131
-210 MET 128 ARG 130
-211 MET 128 ASP 131
-212 VAL 129 ASP 131
-213 VAL 129 ALA 132
-214 ARG 130 ALA 132
-215 ARG 130 GLU 133
-216 ASP 131 GLU 133
-217 ASP 131 ALA 134
-218 ASP 131 ASN 135
-219 ALA 132 ALA 134
-220 ALA 132 ASN 135
-221 GLU 133 ASN 135
-222 ALA 134 ALA 136
-223 ASN 135 GLU 137
-224 ASN 135 ALA 138
-225 ALA 136 ALA 138
-226 ALA 136 ASP 139
-227 GLU 137 ASP 139
-228 GLU 137 ARG 140
-229 GLU 137 LYS 141
-230 ALA 138 ARG 140
-231 ALA 138 LYS 141
-232 ALA 138 PHE 142
-233 ASP 139 LYS 141
-234 ASP 139 PHE 142
-235 ASP 139 GLU 143
-236 ARG 140 PHE 142
-237 ARG 140 GLU 143
-238 LYS 141 GLU 143
-239 LYS 141 GLU 144
-240 PHE 142 GLU 144
-241 PHE 142 LEU 145
-242 GLU 143 LEU 145
-243 GLU 143 VAL 146
-244 GLU 144 VAL 146
-245 GLU 144 GLN 147
-246 LEU 145 GLN 147
-247 LEU 145 THR 148
-248 LEU 145 ARG 149
-249 VAL 146 THR 148
-250 VAL 146 ARG 149
-251 VAL 146 ASN 150
-252 GLN 147 ARG 149
-253 GLN 147 ASN 150
-254 THR 148 ASN 150
-255 THR 148 GLN 151
-256 ARG 149 GLN 151
-257 ARG 149 GLY 152
-258 ASN 150 GLY 152
-259 ASN 150 ASP 153
-260 GLN 151 ASP 153
-261 GLN 151 HIS 154
-262 GLN 151 LEU 155
-263 GLY 152 HIS 154
-264 GLY 152 LEU 155
-265 GLY 152 LEU 156
-266 ASP 153 LEU 155
-267 ASP 153 LEU 156
-268 ASP 153 HIS 157
-269 HIS 154 LEU 156
-270 HIS 154 HIS 157
-271 HIS 154 SER 158
-272 LEU 155 HIS 157
-273 LEU 155 SER 158
-274 LEU 155 THR 159
-275 LEU 156 SER 158
-276 LEU 156 THR 159
-277 HIS 157 THR 159
-278 HIS 157 ARG 160
-279 SER 158 ARG 160
-280 SER 158 LYS 161
-281 SER 158 GLN 162
-282 THR 159 LYS 161
-283 THR 159 GLN 162
-284 ARG 160 GLN 162
-285 ARG 160 VAL 163
-286 LYS 161 VAL 163
-287 LYS 161 GLU 164
-288 GLN 162 GLU 164
-289 GLN 162 GLU 165
-290 VAL 163 GLU 165
-291 VAL 163 ALA 166
-292 GLU 164 ALA 166
-293 GLU 165 GLY 167
-294 ALA 166 ASP 168
-295 ALA 166 LYS 169
-296 GLY 167 LYS 169
-297 ASP 168 LEU 170
-298 LEU 170 ALA 172
-299 LEU 170 ASP 173
-300 LEU 170 ASP 174
-301 PRO 171 ASP 173
-302 PRO 171 ASP 174
-303 PRO 171 LYS 175
-304 ALA 172 ASP 174
-305 ALA 172 LYS 175
-306 ASP 173 LYS 175
-307 ASP 173 THR 176
-308 ASP 174 THR 176
-309 ASP 174 ALA 177
-310 LYS 175 ALA 177
-311 LYS 175 ILE 178
-312 THR 176 ILE 178
-313 THR 176 GLU 179
-314 ALA 177 GLU 179
-315 ALA 177 SER 180
-316 ALA 177 ALA 181
-317 ILE 178 SER 180
-318 ILE 178 ALA 181
-319 ILE 178 LEU 182
-320 GLU 179 ALA 181
-321 GLU 179 LEU 182
-322 SER 180 LEU 182
-323 SER 180 THR 183
-324 ALA 181 THR 183
-325 ALA 181 ALA 184
-326 LEU 182 ALA 184
-327 LEU 182 LEU 185
-328 THR 183 LEU 185
-329 THR 183 GLU 186
-330 ALA 184 GLU 186
-331 ALA 184 THR 187
-332 ALA 184 ALA 188
-333 LEU 185 THR 187
-334 LEU 185 ALA 188
-335 GLU 186 ALA 188
-336 GLU 186 LEU 189
-337 THR 187 LEU 189
-338 THR 187 LYS 190
-339 ALA 188 LYS 190
-340 LEU 189 GLY 191
-341 GLY 191 ASP 193
-342 GLU 192 LYS 194
-343 ASP 193 ALA 195
-344 ASP 193 ALA 196
-345 LYS 194 ALA 196
-346 LYS 194 ILE 197
-347 LYS 194 GLU 198
-348 ALA 195 ILE 197
-349 ALA 195 GLU 198
-350 ALA 195 ALA 199
-351 ALA 196 GLU 198
-352 ALA 196 ALA 199
-353 ILE 197 ALA 199
-354 ILE 197 LYS 200
-355 GLU 198 LYS 200
-356 GLU 198 MET 201
-357 ALA 199 MET 201
-358 ALA 199 GLN 202
-359 LYS 200 GLN 202
-360 LYS 200 GLU 203
-361 MET 201 GLU 203
-362 MET 201 LEU 204
-363 MET 201 ALA 205
-364 GLN 202 LEU 204
-365 GLN 202 ALA 205
-366 GLU 203 ALA 205
-367 GLU 203 GLN 206
-368 LEU 204 GLN 206
-369 LEU 204 VAL 207
-370 ALA 205 VAL 207
-371 ALA 205 SER 208
-372 GLN 206 SER 208
-373 VAL 207 GLN 209
-374 SER 208 LYS 210
-375 SER 208 LEU 211
-376 GLN 209 LEU 211
-377 GLN 209 MET 212
-378 LYS 210 MET 212
-379 LYS 210 GLU 213
-380 LYS 210 ILE 214
-381 LEU 211 GLU 213
-382 LEU 211 ILE 214
-383 LEU 211 ALA 215
-384 MET 212 ILE 214
-385 MET 212 ALA 215
-386 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -210.538161834506
- VDW energy between peptide-group centers: -392.837348899092
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.60935
- 2 VAL 7 ASN 28 -0.62992
- 3 VAL 7 THR 29 -0.61179
- 4 THR 8 LYS 27 -0.30486
- 5 PRO 9 LYS 27 -0.39166
- 6 LEU 10 ALA 26 -0.44983
- 7 LEU 10 GLN 55 -0.49636
- 8 LEU 10 GLY 56 -0.30315
- 9 SER 11 ILE 25 -0.74390
- 10 SER 11 GLN 55 -0.92278
- 11 LEU 12 THR 23 -0.48140
- 12 LEU 12 LEU 24 -0.37594
- 13 LEU 12 LEU 54 -0.66124
- 14 GLY 13 THR 22 -0.37058
- 15 GLY 13 VAL 53 -0.54157
- 16 ILE 14 MET 21 -0.39885
- 17 GLU 15 GLY 19 -0.48427
- 18 GLU 15 VAL 20 -0.83144
- 19 THR 16 GLY 18 -1.35093
- 20 THR 16 LEU 221 -0.31531
- 21 GLY 19 ARG 60 -0.68024
- 22 VAL 20 LYS 59 -0.43873
- 23 VAL 20 ARG 60 -0.62886
- 24 ALA 26 ASN 28 -0.52691
- 25 PRO 32 ILE 91 -0.36010
- 26 THR 33 ASP 90 -0.47371
- 27 LYS 34 THR 88 -0.33163
- 28 LYS 34 PHE 89 -0.46081
- 29 HIS 35 THR 88 -0.46297
- 30 SER 36 VAL 87 -0.42670
- 31 PHE 39 ARG 219 -0.89684
- 32 THR 41 ARG 80 -0.31926
- 33 GLU 43 ASN 45 -0.65358
- 34 GLU 43 PRO 79 -0.63692
- 35 SER 47 ASP 73 -0.32032
- 36 SER 47 GLY 74 -0.35955
- 37 ALA 48 LEU 72 -0.41413
- 38 VAL 49 THR 223 -0.78856
- 39 SER 50 PHE 70 -0.69291
- 40 ILE 51 GLN 69 -0.86745
- 41 HIS 52 GLY 68 -0.64747
- 42 VAL 53 SER 66 -0.94241
- 43 LEU 54 ASN 64 -0.34703
- 44 LEU 54 LYS 65 -0.58835
- 45 GLN 55 ASN 64 -0.31018
- 46 ARG 60 ALA 62 -0.95441
- 47 ALA 61 ASP 63 -0.86005
- 48 ILE 85 ALA 101 -0.52775
- 49 ILE 85 LYS 102 -0.32294
- 50 PHE 89 HIS 98 -0.43679
- 51 ASP 90 LEU 97 -0.69496
- 52 ILE 91 GLY 95 -0.47998
- 53 ILE 91 ILE 96 -0.42961
- 54 ASP 92 ASP 94 -0.94789
- 55 ILE 96 ILE 114 -0.36142
- 56 LEU 97 THR 113 -0.50427
- 57 HIS 98 ILE 112 -0.55744
- 58 VAL 99 LYS 111 -0.48660
- 59 SER 100 GLU 109 -0.41439
- 60 SER 100 GLN 110 -0.50872
- 61 ALA 101 LYS 108 -0.35314
- 62 LYS 102 GLY 107 -0.58043
- 63 ASP 103 ASN 105 -0.68079
- 64 LYS 115 SER 117 -0.86327
- 65 LEU 120 GLU 124 -0.40733
- 66 ASN 121 ASP 123 -1.04787
- 67 ASN 121 GLU 124 -0.56280
- 68 GLU 122 GLU 124 -1.39484
- 69 GLU 122 ILE 125 -0.50903
- 70 ASP 123 ILE 125 -1.07522
- 71 ASP 123 GLN 126 -0.47444
- 72 GLU 124 GLN 126 -1.58401
- 73 GLU 124 LYS 127 -0.66395
- 74 ILE 125 LYS 127 -1.49874
- 75 ILE 125 MET 128 -0.41156
- 76 GLN 126 MET 128 -1.18975
- 77 GLN 126 VAL 129 -0.63142
- 78 LYS 127 VAL 129 -1.56281
- 79 LYS 127 ARG 130 -0.51371
- 80 MET 128 ARG 130 -0.78473
- 81 MET 128 ASP 131 -0.42037
- 82 VAL 129 ASP 131 -1.05383
- 83 ARG 130 ALA 132 -0.55557
- 84 ASP 131 GLU 133 -1.47312
- 85 ASP 131 ALA 134 -0.45065
- 86 ALA 132 ALA 134 -0.91015
- 87 ALA 132 ASN 135 -0.55223
- 88 GLU 133 ASN 135 -1.33246
- 89 ASN 135 GLU 137 -1.26383
- 90 ASN 135 ALA 138 -0.50559
- 91 ALA 136 ALA 138 -1.11531
- 92 ALA 136 ASP 139 -0.54919
- 93 GLU 137 ASP 139 -1.75140
- 94 GLU 137 ARG 140 -0.63469
- 95 ALA 138 ARG 140 -1.31334
- 96 ALA 138 LYS 141 -0.60306
- 97 ASP 139 LYS 141 -1.15782
- 98 ASP 139 PHE 142 -0.39318
- 99 ARG 140 PHE 142 -0.70836
-100 ARG 140 GLU 143 -0.46435
-101 LYS 141 GLU 143 -1.52650
-102 LYS 141 GLU 144 -0.40086
-103 PHE 142 GLU 144 -0.82101
-104 PHE 142 LEU 145 -0.38842
-105 GLU 143 LEU 145 -1.40716
-106 GLU 143 VAL 146 -0.40509
-107 GLU 144 VAL 146 -0.76890
-108 GLU 144 GLN 147 -0.37128
-109 LEU 145 GLN 147 -1.13747
-110 LEU 145 THR 148 -0.40230
-111 VAL 146 THR 148 -0.71236
-112 VAL 146 ARG 149 -0.45318
-113 GLN 147 ARG 149 -1.24923
-114 GLN 147 ASN 150 -0.46317
-115 THR 148 ASN 150 -0.89677
-116 THR 148 GLN 151 -0.33156
-117 ARG 149 GLN 151 -1.40087
-118 ARG 149 GLY 152 -0.50343
-119 ASN 150 GLY 152 -1.13610
-120 ASN 150 ASP 153 -0.36640
-121 GLN 151 ASP 153 -1.14771
-122 GLN 151 HIS 154 -0.56490
-123 GLY 152 HIS 154 -1.80986
-124 GLY 152 LEU 155 -0.75424
-125 ASP 153 LEU 155 -1.25159
-126 ASP 153 LEU 156 -0.53397
-127 HIS 154 LEU 156 -1.05153
-128 HIS 154 HIS 157 -0.53209
-129 LEU 155 HIS 157 -0.95866
-130 LEU 155 SER 158 -0.50808
-131 LEU 156 SER 158 -0.98762
-132 LEU 156 THR 159 -0.53390
-133 HIS 157 THR 159 -1.02236
-134 SER 158 ARG 160 -0.52949
-135 SER 158 LYS 161 -0.36155
-136 THR 159 LYS 161 -1.25740
-137 THR 159 GLN 162 -0.30146
-138 ARG 160 GLN 162 -0.52790
-139 LYS 161 VAL 163 -1.26400
-140 LYS 161 GLU 164 -0.40131
-141 GLN 162 GLU 164 -0.91818
-142 GLN 162 GLU 165 -0.34357
-143 VAL 163 GLU 165 -1.21233
-144 VAL 163 ALA 166 -0.47581
-145 GLU 164 ALA 166 -1.27230
-146 ALA 166 ASP 168 -1.02616
-147 ALA 166 LYS 169 -0.46475
-148 GLY 167 LYS 169 -0.70234
-149 PRO 171 ASP 173 -1.20728
-150 PRO 171 ASP 174 -0.62241
-151 ALA 172 ASP 174 -1.34024
-152 ALA 172 LYS 175 -0.45945
-153 ASP 173 LYS 175 -0.86412
-154 ASP 174 THR 176 -0.80523
-155 LYS 175 ALA 177 -0.80363
-156 LYS 175 ILE 178 -0.40185
-157 THR 176 ILE 178 -1.00840
-158 THR 176 GLU 179 -0.39825
-159 ALA 177 GLU 179 -0.99927
-160 ALA 177 SER 180 -0.53938
-161 ILE 178 SER 180 -1.36550
-162 ILE 178 ALA 181 -0.61959
-163 GLU 179 ALA 181 -1.05290
-164 GLU 179 LEU 182 -0.40193
-165 SER 180 LEU 182 -1.00263
-166 SER 180 THR 183 -0.40647
-167 ALA 181 THR 183 -1.07365
-168 ALA 181 ALA 184 -0.47181
-169 LEU 182 ALA 184 -1.14118
-170 LEU 182 LEU 185 -0.50384
-171 THR 183 LEU 185 -1.18277
-172 THR 183 GLU 186 -0.43823
-173 ALA 184 GLU 186 -1.07172
-174 ALA 184 THR 187 -0.55242
-175 LEU 185 THR 187 -1.31304
-176 LEU 185 ALA 188 -0.53836
-177 GLU 186 ALA 188 -1.06223
-178 GLU 186 LEU 189 -0.35187
-179 THR 187 LEU 189 -1.07791
-180 ALA 188 LYS 190 -0.70804
-181 ASP 193 ALA 195 -1.09262
-182 ASP 193 ALA 196 -0.42575
-183 LYS 194 ALA 196 -1.13560
-184 LYS 194 ILE 197 -0.58025
-185 ALA 195 ILE 197 -1.36026
-186 ALA 195 GLU 198 -0.76359
-187 ALA 196 GLU 198 -1.31868
-188 ALA 196 ALA 199 -0.37992
-189 ILE 197 ALA 199 -0.75834
-190 ILE 197 LYS 200 -0.39299
-191 GLU 198 LYS 200 -1.09970
-192 GLU 198 MET 201 -0.38536
-193 ALA 199 MET 201 -0.89057
-194 ALA 199 GLN 202 -0.45162
-195 LYS 200 GLN 202 -1.82784
-196 LYS 200 GLU 203 -0.57874
-197 MET 201 GLU 203 -1.12222
-198 MET 201 LEU 204 -0.51498
-199 GLN 202 LEU 204 -1.44164
-200 GLN 202 ALA 205 -0.69801
-201 GLU 203 ALA 205 -1.32714
-202 GLU 203 GLN 206 -0.38159
-203 LEU 204 GLN 206 -0.89061
-204 LEU 204 VAL 207 -0.37520
-205 ALA 205 VAL 207 -0.68652
-206 SER 208 LYS 210 -0.92884
-207 SER 208 LEU 211 -0.36755
-208 GLN 209 LEU 211 -0.82611
-209 GLN 209 MET 212 -0.34873
-210 LYS 210 MET 212 -1.22210
-211 LYS 210 GLU 213 -0.46519
-212 LEU 211 GLU 213 -1.19517
-213 LEU 211 ILE 214 -0.63092
-214 MET 212 ILE 214 -1.22811
-215 MET 212 ALA 215 -0.56279
-216 GLU 213 ALA 215 -0.97241
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.60935
- 2 VAL 7 ASN 28 -0.62992
- 3 PRO 9 LYS 27 -0.39166
- 4 LEU 10 ALA 26 -0.44983
- 5 LEU 10 GLY 56 -0.30315
- 6 SER 11 ILE 25 -0.74390
- 7 SER 11 GLN 55 -0.92278
- 8 LEU 12 THR 23 -0.48140
- 9 LEU 12 LEU 54 -0.66124
- 10 GLY 13 THR 22 -0.37058
- 11 GLY 13 VAL 53 -0.54157
- 12 ILE 14 MET 21 -0.39885
- 13 GLU 15 VAL 20 -0.83144
- 14 THR 16 GLY 18 -1.35093
- 15 THR 16 LEU 221 -0.31531
- 16 GLY 19 ARG 60 -0.68024
- 17 VAL 20 LYS 59 -0.43873
- 18 ALA 26 ASN 28 -0.52691
- 19 PRO 32 ILE 91 -0.36010
- 20 THR 33 ASP 90 -0.47371
- 21 LYS 34 PHE 89 -0.46081
- 22 HIS 35 THR 88 -0.46297
- 23 SER 36 VAL 87 -0.42670
- 24 PHE 39 ARG 219 -0.89684
- 25 THR 41 ARG 80 -0.31926
- 26 GLU 43 ASN 45 -0.65358
- 27 GLU 43 PRO 79 -0.63692
- 28 SER 47 GLY 74 -0.35955
- 29 ALA 48 LEU 72 -0.41413
- 30 VAL 49 THR 223 -0.78856
- 31 SER 50 PHE 70 -0.69291
- 32 ILE 51 GLN 69 -0.86745
- 33 HIS 52 GLY 68 -0.64747
- 34 VAL 53 SER 66 -0.94241
- 35 LEU 54 LYS 65 -0.58835
- 36 GLN 55 ASN 64 -0.31018
- 37 ARG 60 ALA 62 -0.95441
- 38 ALA 61 ASP 63 -0.86005
- 39 ILE 85 ALA 101 -0.52775
- 40 PHE 89 HIS 98 -0.43679
- 41 ASP 90 LEU 97 -0.69496
- 42 ILE 91 GLY 95 -0.47998
- 43 ASP 92 ASP 94 -0.94789
- 44 ILE 96 ILE 114 -0.36142
- 45 LEU 97 THR 113 -0.50427
- 46 HIS 98 ILE 112 -0.55744
- 47 VAL 99 LYS 111 -0.48660
- 48 SER 100 GLN 110 -0.50872
- 49 ALA 101 LYS 108 -0.35314
- 50 LYS 102 GLY 107 -0.58043
- 51 ASP 103 ASN 105 -0.68079
- 52 LYS 115 SER 117 -0.86327
- 53 LEU 120 GLU 124 -0.40733
- 54 ASN 121 ASP 123 -1.04787
- 55 ASN 121 GLU 124 -0.56280
- 56 GLU 122 GLU 124 -1.39484
- 57 GLU 122 ILE 125 -0.50903
- 58 ASP 123 ILE 125 -1.07522
- 59 ASP 123 GLN 126 -0.47444
- 60 GLU 124 GLN 126 -1.58401
- 61 GLU 124 LYS 127 -0.66395
- 62 ILE 125 LYS 127 -1.49874
- 63 ILE 125 MET 128 -0.41156
- 64 GLN 126 MET 128 -1.18975
- 65 GLN 126 VAL 129 -0.63142
- 66 LYS 127 VAL 129 -1.56281
- 67 LYS 127 ARG 130 -0.51371
- 68 MET 128 ARG 130 -0.78473
- 69 MET 128 ASP 131 -0.42037
- 70 VAL 129 ASP 131 -1.05383
- 71 ARG 130 ALA 132 -0.55557
- 72 ASP 131 GLU 133 -1.47312
- 73 ASP 131 ALA 134 -0.45065
- 74 ALA 132 ALA 134 -0.91015
- 75 ALA 132 ASN 135 -0.55223
- 76 GLU 133 ASN 135 -1.33246
- 77 ASN 135 GLU 137 -1.26383
- 78 ASN 135 ALA 138 -0.50559
- 79 ALA 136 ALA 138 -1.11531
- 80 ALA 136 ASP 139 -0.54919
- 81 GLU 137 ASP 139 -1.75140
- 82 GLU 137 ARG 140 -0.63469
- 83 ALA 138 ARG 140 -1.31334
- 84 ALA 138 LYS 141 -0.60306
- 85 ASP 139 LYS 141 -1.15782
- 86 ASP 139 PHE 142 -0.39318
- 87 ARG 140 PHE 142 -0.70836
- 88 ARG 140 GLU 143 -0.46435
- 89 LYS 141 GLU 143 -1.52650
- 90 LYS 141 GLU 144 -0.40086
- 91 PHE 142 GLU 144 -0.82101
- 92 PHE 142 LEU 145 -0.38842
- 93 GLU 143 LEU 145 -1.40716
- 94 GLU 143 VAL 146 -0.40509
- 95 GLU 144 VAL 146 -0.76890
- 96 GLU 144 GLN 147 -0.37128
- 97 LEU 145 GLN 147 -1.13747
- 98 LEU 145 THR 148 -0.40230
- 99 VAL 146 THR 148 -0.71236
-100 VAL 146 ARG 149 -0.45318
-101 GLN 147 ARG 149 -1.24923
-102 GLN 147 ASN 150 -0.46317
-103 THR 148 ASN 150 -0.89677
-104 THR 148 GLN 151 -0.33156
-105 ARG 149 GLN 151 -1.40087
-106 ARG 149 GLY 152 -0.50343
-107 ASN 150 GLY 152 -1.13610
-108 ASN 150 ASP 153 -0.36640
-109 GLN 151 ASP 153 -1.14771
-110 GLN 151 HIS 154 -0.56490
-111 GLY 152 HIS 154 -1.80986
-112 GLY 152 LEU 155 -0.75424
-113 ASP 153 LEU 155 -1.25159
-114 ASP 153 LEU 156 -0.53397
-115 HIS 154 LEU 156 -1.05153
-116 HIS 154 HIS 157 -0.53209
-117 LEU 155 HIS 157 -0.95866
-118 LEU 155 SER 158 -0.50808
-119 LEU 156 SER 158 -0.98762
-120 LEU 156 THR 159 -0.53390
-121 HIS 157 THR 159 -1.02236
-122 SER 158 ARG 160 -0.52949
-123 SER 158 LYS 161 -0.36155
-124 THR 159 LYS 161 -1.25740
-125 THR 159 GLN 162 -0.30146
-126 ARG 160 GLN 162 -0.52790
-127 LYS 161 VAL 163 -1.26400
-128 LYS 161 GLU 164 -0.40131
-129 GLN 162 GLU 164 -0.91818
-130 GLN 162 GLU 165 -0.34357
-131 VAL 163 GLU 165 -1.21233
-132 VAL 163 ALA 166 -0.47581
-133 GLU 164 ALA 166 -1.27230
-134 ALA 166 ASP 168 -1.02616
-135 ALA 166 LYS 169 -0.46475
-136 GLY 167 LYS 169 -0.70234
-137 PRO 171 ASP 173 -1.20728
-138 PRO 171 ASP 174 -0.62241
-139 ALA 172 ASP 174 -1.34024
-140 ALA 172 LYS 175 -0.45945
-141 ASP 173 LYS 175 -0.86412
-142 ASP 174 THR 176 -0.80523
-143 LYS 175 ALA 177 -0.80363
-144 LYS 175 ILE 178 -0.40185
-145 THR 176 ILE 178 -1.00840
-146 THR 176 GLU 179 -0.39825
-147 ALA 177 GLU 179 -0.99927
-148 ALA 177 SER 180 -0.53938
-149 ILE 178 SER 180 -1.36550
-150 ILE 178 ALA 181 -0.61959
-151 GLU 179 ALA 181 -1.05290
-152 GLU 179 LEU 182 -0.40193
-153 SER 180 LEU 182 -1.00263
-154 SER 180 THR 183 -0.40647
-155 ALA 181 THR 183 -1.07365
-156 ALA 181 ALA 184 -0.47181
-157 LEU 182 ALA 184 -1.14118
-158 LEU 182 LEU 185 -0.50384
-159 THR 183 LEU 185 -1.18277
-160 THR 183 GLU 186 -0.43823
-161 ALA 184 GLU 186 -1.07172
-162 ALA 184 THR 187 -0.55242
-163 LEU 185 THR 187 -1.31304
-164 LEU 185 ALA 188 -0.53836
-165 GLU 186 ALA 188 -1.06223
-166 GLU 186 LEU 189 -0.35187
-167 THR 187 LEU 189 -1.07791
-168 ALA 188 LYS 190 -0.70804
-169 ASP 193 ALA 195 -1.09262
-170 ASP 193 ALA 196 -0.42575
-171 LYS 194 ALA 196 -1.13560
-172 LYS 194 ILE 197 -0.58025
-173 ALA 195 ILE 197 -1.36026
-174 ALA 195 GLU 198 -0.76359
-175 ALA 196 GLU 198 -1.31868
-176 ALA 196 ALA 199 -0.37992
-177 ILE 197 ALA 199 -0.75834
-178 ILE 197 LYS 200 -0.39299
-179 GLU 198 LYS 200 -1.09970
-180 GLU 198 MET 201 -0.38536
-181 ALA 199 MET 201 -0.89057
-182 ALA 199 GLN 202 -0.45162
-183 LYS 200 GLN 202 -1.82784
-184 LYS 200 GLU 203 -0.57874
-185 MET 201 GLU 203 -1.12222
-186 MET 201 LEU 204 -0.51498
-187 GLN 202 LEU 204 -1.44164
-188 GLN 202 ALA 205 -0.69801
-189 GLU 203 ALA 205 -1.32714
-190 GLU 203 GLN 206 -0.38159
-191 LEU 204 GLN 206 -0.89061
-192 LEU 204 VAL 207 -0.37520
-193 ALA 205 VAL 207 -0.68652
-194 SER 208 LYS 210 -0.92884
-195 SER 208 LEU 211 -0.36755
-196 GLN 209 LEU 211 -0.82611
-197 GLN 209 MET 212 -0.34873
-198 LYS 210 MET 212 -1.22210
-199 LYS 210 GLU 213 -0.46519
-200 LEU 211 GLU 213 -1.19517
-201 LEU 211 ILE 214 -0.63092
-202 MET 212 ILE 214 -1.22811
-203 MET 212 ALA 215 -0.56279
-204 GLU 213 ALA 215 -0.97241
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 174 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 95 100 114 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 96 101 115 110
- helix 122 133
- helix 136 161
- helix 175 191
- helix 194 209
- helix 210 216
- roznica 0.368815841106555 1
- roznica 0.369599636554129 1
- roznica 0.370389615931642 1
- roznica 0.371184989398525 1
- roznica 0.371984972595258 1
- roznica 0.372788785500586 1
- roznica 0.373595650906482 1
- roznica 0.374404792554464 1
- roznica 0.375215432995156 1
- roznica 0.376026791250238 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 ILE 51
- 40 ILE 14 HIS 52
- 41 GLU 15 MET 17
- 42 GLU 15 GLY 18
- 43 GLU 15 GLY 19
- 44 GLU 15 VAL 20
- 45 GLU 15 MET 21
- 46 GLU 15 LEU 221
- 47 THR 16 GLY 18
- 48 THR 16 GLY 19
- 49 THR 16 LEU 220
- 50 THR 16 LEU 221
- 51 MET 17 GLY 19
- 52 GLY 19 LYS 59
- 53 GLY 19 ARG 60
- 54 GLY 19 ALA 61
- 55 VAL 20 LYS 59
- 56 VAL 20 ARG 60
- 57 THR 23 ILE 25
- 58 ALA 26 ASN 28
- 59 LYS 27 THR 29
- 60 THR 30 PRO 32
- 61 ILE 31 ILE 91
- 62 ILE 31 ASP 92
- 63 PRO 32 ASP 90
- 64 PRO 32 ILE 91
- 65 THR 33 PHE 89
- 66 THR 33 ASP 90
- 67 LYS 34 THR 88
- 68 LYS 34 PHE 89
- 69 HIS 35 VAL 87
- 70 HIS 35 THR 88
- 71 SER 36 GLU 86
- 72 SER 36 VAL 87
- 73 GLN 37 GLU 86
- 74 VAL 38 ASN 218
- 75 PHE 39 PRO 83
- 76 PHE 39 GLN 84
- 77 PHE 39 ASN 218
- 78 PHE 39 ARG 219
- 79 PHE 39 LEU 220
- 80 SER 40 ALA 42
- 81 SER 40 ARG 80
- 82 SER 40 GLY 81
- 83 SER 40 MET 82
- 84 SER 40 PRO 83
- 85 SER 40 ARG 219
- 86 SER 40 LEU 220
- 87 THR 41 GLU 43
- 88 THR 41 ARG 80
- 89 THR 41 LEU 220
- 90 THR 41 LEU 221
- 91 ALA 42 PRO 79
- 92 ALA 42 ARG 80
- 93 GLU 43 ASN 45
- 94 GLU 43 PRO 79
- 95 GLU 43 ARG 80
- 96 ASP 44 GLN 46
- 97 ASP 44 PRO 77
- 98 ASP 44 ALA 78
- 99 ASP 44 PRO 79
-100 ASN 45 SER 47
-101 ASN 45 PRO 77
-102 GLN 46 ALA 48
-103 SER 47 ASP 73
-104 SER 47 GLY 74
-105 ALA 48 ASN 71
-106 ALA 48 LEU 72
-107 ALA 48 ASP 73
-108 ALA 48 THR 223
-109 VAL 49 PHE 70
-110 VAL 49 ASN 71
-111 VAL 49 LEU 222
-112 VAL 49 THR 223
-113 SER 50 GLN 69
-114 SER 50 PHE 70
-115 ILE 51 GLY 68
-116 ILE 51 GLN 69
-117 HIS 52 SER 66
-118 HIS 52 LEU 67
-119 HIS 52 GLY 68
-120 HIS 52 GLN 69
-121 VAL 53 LYS 65
-122 VAL 53 SER 66
-123 VAL 53 LEU 67
-124 LEU 54 ASN 64
-125 LEU 54 LYS 65
-126 LEU 54 SER 66
-127 GLN 55 ASN 64
-128 GLY 56 ARG 58
-129 GLU 57 LYS 59
-130 ARG 58 ARG 60
-131 LYS 59 ALA 61
-132 ARG 60 ALA 62
-133 ARG 60 ASP 63
-134 ALA 61 ASP 63
-135 ALA 62 ASN 64
-136 LYS 65 LEU 67
-137 SER 66 GLY 68
-138 ILE 75 PRO 77
-139 ALA 78 ARG 80
-140 PRO 79 GLY 81
-141 ARG 80 MET 82
-142 GLY 81 PRO 83
-143 ILE 85 ALA 101
-144 ILE 85 LYS 102
-145 GLU 86 SER 100
-146 GLU 86 ALA 101
-147 VAL 87 VAL 99
-148 VAL 87 SER 100
-149 THR 88 HIS 98
-150 THR 88 VAL 99
-151 PHE 89 LEU 97
-152 PHE 89 HIS 98
-153 ASP 90 ILE 96
-154 ASP 90 LEU 97
-155 ILE 91 ALA 93
-156 ILE 91 ASP 94
-157 ILE 91 GLY 95
-158 ILE 91 ILE 96
-159 ILE 91 LEU 97
-160 ASP 92 ASP 94
-161 ASP 92 GLY 95
-162 ALA 93 GLY 95
-163 GLY 95 LYS 115
-164 ILE 96 THR 113
-165 ILE 96 ILE 114
-166 ILE 96 LYS 115
-167 LEU 97 ILE 112
-168 LEU 97 THR 113
-169 HIS 98 LYS 111
-170 HIS 98 ILE 112
-171 HIS 98 THR 113
-172 VAL 99 GLN 110
-173 VAL 99 LYS 111
-174 SER 100 GLU 109
-175 SER 100 GLN 110
-176 ALA 101 LYS 108
-177 ALA 101 GLU 109
-178 LYS 102 LYS 104
-179 LYS 102 SER 106
-180 LYS 102 GLY 107
-181 LYS 102 LYS 108
-182 ASP 103 ASN 105
-183 ASP 103 SER 106
-184 LYS 104 SER 106
-185 ASN 105 GLY 107
-186 ILE 114 ALA 116
-187 ILE 114 SER 117
-188 LYS 115 SER 117
-189 ALA 116 SER 118
-190 LEU 120 GLU 122
-191 LEU 120 ASP 123
-192 LEU 120 GLU 124
-193 ASN 121 ASP 123
-194 ASN 121 GLU 124
-195 ASN 121 ILE 125
-196 GLU 122 GLU 124
-197 GLU 122 ILE 125
-198 ASP 123 ILE 125
-199 ASP 123 GLN 126
-200 GLU 124 GLN 126
-201 GLU 124 LYS 127
-202 ILE 125 LYS 127
-203 ILE 125 MET 128
-204 GLN 126 MET 128
-205 GLN 126 VAL 129
-206 GLN 126 ARG 130
-207 LYS 127 VAL 129
-208 LYS 127 ARG 130
-209 LYS 127 ASP 131
-210 MET 128 ARG 130
-211 MET 128 ASP 131
-212 VAL 129 ASP 131
-213 VAL 129 ALA 132
-214 ARG 130 ALA 132
-215 ARG 130 GLU 133
-216 ASP 131 GLU 133
-217 ASP 131 ALA 134
-218 ASP 131 ASN 135
-219 ALA 132 ALA 134
-220 ALA 132 ASN 135
-221 GLU 133 ASN 135
-222 ALA 134 ALA 136
-223 ASN 135 GLU 137
-224 ASN 135 ALA 138
-225 ALA 136 ALA 138
-226 ALA 136 ASP 139
-227 GLU 137 ASP 139
-228 GLU 137 ARG 140
-229 GLU 137 LYS 141
-230 ALA 138 ARG 140
-231 ALA 138 LYS 141
-232 ALA 138 PHE 142
-233 ASP 139 LYS 141
-234 ASP 139 PHE 142
-235 ASP 139 GLU 143
-236 ARG 140 PHE 142
-237 ARG 140 GLU 143
-238 LYS 141 GLU 143
-239 LYS 141 GLU 144
-240 PHE 142 GLU 144
-241 PHE 142 LEU 145
-242 GLU 143 LEU 145
-243 GLU 143 VAL 146
-244 GLU 144 VAL 146
-245 GLU 144 GLN 147
-246 LEU 145 GLN 147
-247 LEU 145 THR 148
-248 LEU 145 ARG 149
-249 VAL 146 THR 148
-250 VAL 146 ARG 149
-251 VAL 146 ASN 150
-252 GLN 147 ARG 149
-253 GLN 147 ASN 150
-254 THR 148 ASN 150
-255 THR 148 GLN 151
-256 ARG 149 GLN 151
-257 ARG 149 GLY 152
-258 ASN 150 GLY 152
-259 ASN 150 ASP 153
-260 GLN 151 ASP 153
-261 GLN 151 HIS 154
-262 GLN 151 LEU 155
-263 GLY 152 HIS 154
-264 GLY 152 LEU 155
-265 GLY 152 LEU 156
-266 ASP 153 LEU 155
-267 ASP 153 LEU 156
-268 ASP 153 HIS 157
-269 HIS 154 LEU 156
-270 HIS 154 HIS 157
-271 HIS 154 SER 158
-272 LEU 155 HIS 157
-273 LEU 155 SER 158
-274 LEU 155 THR 159
-275 LEU 156 SER 158
-276 LEU 156 THR 159
-277 HIS 157 THR 159
-278 HIS 157 ARG 160
-279 SER 158 ARG 160
-280 SER 158 LYS 161
-281 SER 158 GLN 162
-282 THR 159 LYS 161
-283 THR 159 GLN 162
-284 ARG 160 GLN 162
-285 ARG 160 VAL 163
-286 LYS 161 VAL 163
-287 LYS 161 GLU 164
-288 GLN 162 GLU 164
-289 GLN 162 GLU 165
-290 VAL 163 GLU 165
-291 VAL 163 ALA 166
-292 GLU 164 ALA 166
-293 GLU 165 GLY 167
-294 ALA 166 ASP 168
-295 ALA 166 LYS 169
-296 GLY 167 LYS 169
-297 ASP 168 LEU 170
-298 LEU 170 ALA 172
-299 LEU 170 ASP 173
-300 LEU 170 ASP 174
-301 PRO 171 ASP 173
-302 PRO 171 ASP 174
-303 PRO 171 LYS 175
-304 ALA 172 ASP 174
-305 ALA 172 LYS 175
-306 ASP 173 LYS 175
-307 ASP 173 THR 176
-308 ASP 174 THR 176
-309 ASP 174 ALA 177
-310 LYS 175 ALA 177
-311 LYS 175 ILE 178
-312 THR 176 ILE 178
-313 THR 176 GLU 179
-314 ALA 177 GLU 179
-315 ALA 177 SER 180
-316 ALA 177 ALA 181
-317 ILE 178 SER 180
-318 ILE 178 ALA 181
-319 ILE 178 LEU 182
-320 GLU 179 ALA 181
-321 GLU 179 LEU 182
-322 SER 180 LEU 182
-323 SER 180 THR 183
-324 ALA 181 THR 183
-325 ALA 181 ALA 184
-326 LEU 182 ALA 184
-327 LEU 182 LEU 185
-328 THR 183 LEU 185
-329 THR 183 GLU 186
-330 ALA 184 GLU 186
-331 ALA 184 THR 187
-332 ALA 184 ALA 188
-333 LEU 185 THR 187
-334 LEU 185 ALA 188
-335 GLU 186 ALA 188
-336 GLU 186 LEU 189
-337 THR 187 LEU 189
-338 THR 187 LYS 190
-339 ALA 188 LYS 190
-340 LEU 189 GLY 191
-341 GLY 191 ASP 193
-342 GLU 192 LYS 194
-343 ASP 193 ALA 195
-344 ASP 193 ALA 196
-345 LYS 194 ALA 196
-346 LYS 194 ILE 197
-347 LYS 194 GLU 198
-348 ALA 195 ILE 197
-349 ALA 195 GLU 198
-350 ALA 195 ALA 199
-351 ALA 196 GLU 198
-352 ALA 196 ALA 199
-353 ILE 197 ALA 199
-354 ILE 197 LYS 200
-355 GLU 198 LYS 200
-356 GLU 198 MET 201
-357 ALA 199 MET 201
-358 ALA 199 GLN 202
-359 LYS 200 GLN 202
-360 LYS 200 GLU 203
-361 LYS 200 LEU 204
-362 MET 201 GLU 203
-363 MET 201 LEU 204
-364 MET 201 ALA 205
-365 GLN 202 LEU 204
-366 GLN 202 ALA 205
-367 GLU 203 ALA 205
-368 GLU 203 GLN 206
-369 LEU 204 GLN 206
-370 LEU 204 VAL 207
-371 ALA 205 VAL 207
-372 ALA 205 SER 208
-373 GLN 206 SER 208
-374 VAL 207 GLN 209
-375 SER 208 LYS 210
-376 SER 208 LEU 211
-377 GLN 209 LEU 211
-378 GLN 209 MET 212
-379 LYS 210 MET 212
-380 LYS 210 GLU 213
-381 LYS 210 ILE 214
-382 LEU 211 GLU 213
-383 LEU 211 ILE 214
-384 LEU 211 ALA 215
-385 MET 212 ILE 214
-386 MET 212 ALA 215
-387 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -210.921473690899
- VDW energy between peptide-group centers: -390.929857405779
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.60634
- 2 VAL 7 ASN 28 -0.62167
- 3 VAL 7 THR 29 -0.60620
- 4 THR 8 LYS 27 -0.30033
- 5 PRO 9 LYS 27 -0.38857
- 6 LEU 10 ALA 26 -0.45403
- 7 LEU 10 GLN 55 -0.49309
- 8 LEU 10 GLY 56 -0.30094
- 9 SER 11 ILE 25 -0.74407
- 10 SER 11 GLN 55 -0.92240
- 11 LEU 12 THR 23 -0.48130
- 12 LEU 12 LEU 24 -0.37518
- 13 LEU 12 LEU 54 -0.66021
- 14 GLY 13 MET 21 -0.30092
- 15 GLY 13 THR 22 -0.37888
- 16 GLY 13 VAL 53 -0.54179
- 17 ILE 14 MET 21 -0.40431
- 18 GLU 15 GLY 19 -0.48384
- 19 GLU 15 VAL 20 -0.81272
- 20 THR 16 GLY 18 -1.34706
- 21 THR 16 LEU 221 -0.31756
- 22 GLY 19 ARG 60 -0.68174
- 23 VAL 20 LYS 59 -0.44454
- 24 VAL 20 ARG 60 -0.62880
- 25 ALA 26 ASN 28 -0.53072
- 26 PRO 32 ILE 91 -0.35625
- 27 THR 33 ASP 90 -0.47081
- 28 LYS 34 THR 88 -0.32778
- 29 LYS 34 PHE 89 -0.45516
- 30 HIS 35 THR 88 -0.45704
- 31 SER 36 VAL 87 -0.42910
- 32 PHE 39 ARG 219 -0.89632
- 33 THR 41 ARG 80 -0.31893
- 34 ALA 42 ARG 80 -0.30282
- 35 GLU 43 ASN 45 -0.64078
- 36 GLU 43 PRO 79 -0.70082
- 37 SER 47 ASP 73 -0.31929
- 38 SER 47 GLY 74 -0.36633
- 39 ALA 48 LEU 72 -0.41763
- 40 VAL 49 THR 223 -0.79362
- 41 SER 50 PHE 70 -0.68370
- 42 ILE 51 GLN 69 -0.85931
- 43 HIS 52 GLY 68 -0.64738
- 44 VAL 53 SER 66 -0.93714
- 45 LEU 54 ASN 64 -0.34412
- 46 LEU 54 LYS 65 -0.58529
- 47 GLN 55 ASN 64 -0.31208
- 48 ARG 60 ALA 62 -0.95114
- 49 ALA 61 ASP 63 -0.85451
- 50 ILE 85 ALA 101 -0.52090
- 51 ILE 85 LYS 102 -0.32506
- 52 PHE 89 HIS 98 -0.43859
- 53 ASP 90 LEU 97 -0.69718
- 54 ILE 91 GLY 95 -0.48256
- 55 ILE 91 ILE 96 -0.42953
- 56 ASP 92 ASP 94 -0.94936
- 57 ILE 96 ILE 114 -0.35908
- 58 LEU 97 THR 113 -0.50473
- 59 HIS 98 ILE 112 -0.55604
- 60 VAL 99 LYS 111 -0.48799
- 61 SER 100 GLU 109 -0.41805
- 62 SER 100 GLN 110 -0.51209
- 63 ALA 101 LYS 108 -0.34891
- 64 ALA 101 GLU 109 -0.30101
- 65 LYS 102 GLY 107 -0.57240
- 66 ASP 103 ASN 105 -0.68878
- 67 LYS 115 SER 117 -0.87014
- 68 LEU 120 GLU 124 -0.42103
- 69 ASN 121 ASP 123 -1.07062
- 70 ASN 121 GLU 124 -0.60852
- 71 GLU 122 GLU 124 -1.52275
- 72 GLU 122 ILE 125 -0.52121
- 73 ASP 123 ILE 125 -1.02874
- 74 ASP 123 GLN 126 -0.45486
- 75 GLU 124 GLN 126 -1.49672
- 76 GLU 124 LYS 127 -0.66123
- 77 ILE 125 LYS 127 -1.57437
- 78 ILE 125 MET 128 -0.41802
- 79 GLN 126 MET 128 -1.24755
- 80 GLN 126 VAL 129 -0.65014
- 81 LYS 127 VAL 129 -1.51874
- 82 LYS 127 ARG 130 -0.49939
- 83 MET 128 ARG 130 -0.76256
- 84 MET 128 ASP 131 -0.41701
- 85 VAL 129 ASP 131 -1.07481
- 86 ARG 130 ALA 132 -0.52968
- 87 ASP 131 GLU 133 -1.40460
- 88 ASP 131 ALA 134 -0.43900
- 89 ALA 132 ALA 134 -0.89176
- 90 ALA 132 ASN 135 -0.58821
- 91 GLU 133 ASN 135 -1.49908
- 92 ASN 135 GLU 137 -1.19972
- 93 ASN 135 ALA 138 -0.49050
- 94 ALA 136 ALA 138 -1.11220
- 95 ALA 136 ASP 139 -0.55748
- 96 GLU 137 ASP 139 -1.87022
- 97 GLU 137 ARG 140 -0.66197
- 98 ALA 138 ARG 140 -1.29010
- 99 ALA 138 LYS 141 -0.60808
-100 ASP 139 LYS 141 -1.16123
-101 ASP 139 PHE 142 -0.37485
-102 ARG 140 PHE 142 -0.67736
-103 ARG 140 GLU 143 -0.45296
-104 LYS 141 GLU 143 -1.50664
-105 LYS 141 GLU 144 -0.40214
-106 PHE 142 GLU 144 -0.83593
-107 PHE 142 LEU 145 -0.39609
-108 GLU 143 LEU 145 -1.49757
-109 GLU 143 VAL 146 -0.41492
-110 GLU 144 VAL 146 -0.75056
-111 GLU 144 GLN 147 -0.37275
-112 LEU 145 GLN 147 -1.15885
-113 LEU 145 THR 148 -0.39227
-114 VAL 146 THR 148 -0.69762
-115 VAL 146 ARG 149 -0.44188
-116 GLN 147 ARG 149 -1.21731
-117 GLN 147 ASN 150 -0.45679
-118 THR 148 ASN 150 -0.89688
-119 THR 148 GLN 151 -0.33033
-120 ARG 149 GLN 151 -1.47562
-121 ARG 149 GLY 152 -0.52086
-122 ASN 150 GLY 152 -1.13811
-123 ASN 150 ASP 153 -0.36293
-124 GLN 151 ASP 153 -1.12947
-125 GLN 151 HIS 154 -0.56140
-126 GLY 152 HIS 154 -1.81283
-127 GLY 152 LEU 155 -0.75657
-128 ASP 153 LEU 155 -1.26079
-129 ASP 153 LEU 156 -0.53613
-130 HIS 154 LEU 156 -1.04516
-131 HIS 154 HIS 157 -0.52881
-132 LEU 155 HIS 157 -0.95192
-133 LEU 155 SER 158 -0.50555
-134 LEU 156 SER 158 -0.99208
-135 LEU 156 THR 159 -0.54744
-136 HIS 157 THR 159 -1.02645
-137 SER 158 ARG 160 -0.50087
-138 SER 158 LYS 161 -0.34377
-139 THR 159 LYS 161 -1.22881
-140 THR 159 GLN 162 -0.30218
-141 ARG 160 GLN 162 -0.52923
-142 LYS 161 VAL 163 -1.33745
-143 LYS 161 GLU 164 -0.40603
-144 GLN 162 GLU 164 -0.86918
-145 GLN 162 GLU 165 -0.33156
-146 VAL 163 GLU 165 -1.17925
-147 VAL 163 ALA 166 -0.47428
-148 GLU 164 ALA 166 -1.33572
-149 ALA 166 ASP 168 -1.03025
-150 ALA 166 LYS 169 -0.46950
-151 GLY 167 LYS 169 -0.70907
-152 PRO 171 ASP 173 -1.22342
-153 PRO 171 ASP 174 -0.62645
-154 ALA 172 ASP 174 -1.33144
-155 ALA 172 LYS 175 -0.45571
-156 ASP 173 LYS 175 -0.85801
-157 ASP 174 THR 176 -0.80617
-158 LYS 175 ALA 177 -0.80110
-159 LYS 175 ILE 178 -0.40215
-160 THR 176 ILE 178 -1.01103
-161 THR 176 GLU 179 -0.40186
-162 ALA 177 GLU 179 -1.00111
-163 ALA 177 SER 180 -0.54323
-164 ILE 178 SER 180 -1.38002
-165 ILE 178 ALA 181 -0.61927
-166 GLU 179 ALA 181 -1.03856
-167 GLU 179 LEU 182 -0.39899
-168 SER 180 LEU 182 -1.00475
-169 SER 180 THR 183 -0.40566
-170 ALA 181 THR 183 -1.08153
-171 ALA 181 ALA 184 -0.47410
-172 LEU 182 ALA 184 -1.13934
-173 LEU 182 LEU 185 -0.50515
-174 THR 183 LEU 185 -1.19286
-175 THR 183 GLU 186 -0.44264
-176 ALA 184 GLU 186 -1.08059
-177 ALA 184 THR 187 -0.55203
-178 LEU 185 THR 187 -1.30121
-179 LEU 185 ALA 188 -0.53750
-180 GLU 186 ALA 188 -1.06313
-181 GLU 186 LEU 189 -0.35211
-182 THR 187 LEU 189 -1.08216
-183 ALA 188 LYS 190 -0.71479
-184 ASP 193 ALA 195 -1.09417
-185 ASP 193 ALA 196 -0.42265
-186 LYS 194 ALA 196 -1.11464
-187 LYS 194 ILE 197 -0.57806
-188 ALA 195 ILE 197 -1.36427
-189 ALA 195 GLU 198 -0.77440
-190 ALA 196 GLU 198 -1.33117
-191 ALA 196 ALA 199 -0.38319
-192 ILE 197 ALA 199 -0.75769
-193 ILE 197 LYS 200 -0.38782
-194 GLU 198 LYS 200 -1.06266
-195 GLU 198 MET 201 -0.37827
-196 ALA 199 MET 201 -0.89479
-197 ALA 199 GLN 202 -0.44961
-198 LYS 200 GLN 202 -1.83933
-199 LYS 200 GLU 203 -0.58540
-200 MET 201 GLU 203 -1.13475
-201 MET 201 LEU 204 -0.51573
-202 GLN 202 LEU 204 -1.44056
-203 GLN 202 ALA 205 -0.69809
-204 GLU 203 ALA 205 -1.33010
-205 GLU 203 GLN 206 -0.38215
-206 LEU 204 GLN 206 -0.89707
-207 LEU 204 VAL 207 -0.37351
-208 ALA 205 VAL 207 -0.68113
-209 SER 208 LYS 210 -0.93618
-210 SER 208 LEU 211 -0.36816
-211 GLN 209 LEU 211 -0.82434
-212 GLN 209 MET 212 -0.34742
-213 LYS 210 MET 212 -1.22015
-214 LYS 210 GLU 213 -0.46726
-215 LEU 211 GLU 213 -1.21133
-216 LEU 211 ILE 214 -0.64302
-217 MET 212 ILE 214 -1.24608
-218 MET 212 ALA 215 -0.56613
-219 GLU 213 ALA 215 -0.96446
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.60634
- 2 VAL 7 ASN 28 -0.62167
- 3 PRO 9 LYS 27 -0.38857
- 4 LEU 10 ALA 26 -0.45403
- 5 LEU 10 GLY 56 -0.30094
- 6 SER 11 ILE 25 -0.74407
- 7 SER 11 GLN 55 -0.92240
- 8 LEU 12 THR 23 -0.48130
- 9 LEU 12 LEU 54 -0.66021
- 10 GLY 13 THR 22 -0.37888
- 11 GLY 13 VAL 53 -0.54179
- 12 ILE 14 MET 21 -0.40431
- 13 GLU 15 VAL 20 -0.81272
- 14 THR 16 GLY 18 -1.34706
- 15 THR 16 LEU 221 -0.31756
- 16 GLY 19 ARG 60 -0.68174
- 17 VAL 20 LYS 59 -0.44454
- 18 ALA 26 ASN 28 -0.53072
- 19 PRO 32 ILE 91 -0.35625
- 20 THR 33 ASP 90 -0.47081
- 21 LYS 34 PHE 89 -0.45516
- 22 HIS 35 THR 88 -0.45704
- 23 SER 36 VAL 87 -0.42910
- 24 PHE 39 ARG 219 -0.89632
- 25 THR 41 ARG 80 -0.31893
- 26 GLU 43 ASN 45 -0.64078
- 27 GLU 43 PRO 79 -0.70082
- 28 SER 47 GLY 74 -0.36633
- 29 ALA 48 LEU 72 -0.41763
- 30 VAL 49 THR 223 -0.79362
- 31 SER 50 PHE 70 -0.68370
- 32 ILE 51 GLN 69 -0.85931
- 33 HIS 52 GLY 68 -0.64738
- 34 VAL 53 SER 66 -0.93714
- 35 LEU 54 LYS 65 -0.58529
- 36 GLN 55 ASN 64 -0.31208
- 37 ARG 60 ALA 62 -0.95114
- 38 ALA 61 ASP 63 -0.85451
- 39 ILE 85 ALA 101 -0.52090
- 40 PHE 89 HIS 98 -0.43859
- 41 ASP 90 LEU 97 -0.69718
- 42 ILE 91 GLY 95 -0.48256
- 43 ASP 92 ASP 94 -0.94936
- 44 ILE 96 ILE 114 -0.35908
- 45 LEU 97 THR 113 -0.50473
- 46 HIS 98 ILE 112 -0.55604
- 47 VAL 99 LYS 111 -0.48799
- 48 SER 100 GLN 110 -0.51209
- 49 ALA 101 LYS 108 -0.34891
- 50 LYS 102 GLY 107 -0.57240
- 51 ASP 103 ASN 105 -0.68878
- 52 LYS 115 SER 117 -0.87014
- 53 LEU 120 GLU 124 -0.42103
- 54 ASN 121 ASP 123 -1.07062
- 55 ASN 121 GLU 124 -0.60852
- 56 GLU 122 GLU 124 -1.52275
- 57 GLU 122 ILE 125 -0.52121
- 58 ASP 123 ILE 125 -1.02874
- 59 ASP 123 GLN 126 -0.45486
- 60 GLU 124 GLN 126 -1.49672
- 61 GLU 124 LYS 127 -0.66123
- 62 ILE 125 LYS 127 -1.57437
- 63 ILE 125 MET 128 -0.41802
- 64 GLN 126 MET 128 -1.24755
- 65 GLN 126 VAL 129 -0.65014
- 66 LYS 127 VAL 129 -1.51874
- 67 LYS 127 ARG 130 -0.49939
- 68 MET 128 ARG 130 -0.76256
- 69 MET 128 ASP 131 -0.41701
- 70 VAL 129 ASP 131 -1.07481
- 71 ARG 130 ALA 132 -0.52968
- 72 ASP 131 GLU 133 -1.40460
- 73 ASP 131 ALA 134 -0.43900
- 74 ALA 132 ALA 134 -0.89176
- 75 ALA 132 ASN 135 -0.58821
- 76 GLU 133 ASN 135 -1.49908
- 77 ASN 135 GLU 137 -1.19972
- 78 ASN 135 ALA 138 -0.49050
- 79 ALA 136 ALA 138 -1.11220
- 80 ALA 136 ASP 139 -0.55748
- 81 GLU 137 ASP 139 -1.87022
- 82 GLU 137 ARG 140 -0.66197
- 83 ALA 138 ARG 140 -1.29010
- 84 ALA 138 LYS 141 -0.60808
- 85 ASP 139 LYS 141 -1.16123
- 86 ASP 139 PHE 142 -0.37485
- 87 ARG 140 PHE 142 -0.67736
- 88 ARG 140 GLU 143 -0.45296
- 89 LYS 141 GLU 143 -1.50664
- 90 LYS 141 GLU 144 -0.40214
- 91 PHE 142 GLU 144 -0.83593
- 92 PHE 142 LEU 145 -0.39609
- 93 GLU 143 LEU 145 -1.49757
- 94 GLU 143 VAL 146 -0.41492
- 95 GLU 144 VAL 146 -0.75056
- 96 GLU 144 GLN 147 -0.37275
- 97 LEU 145 GLN 147 -1.15885
- 98 LEU 145 THR 148 -0.39227
- 99 VAL 146 THR 148 -0.69762
-100 VAL 146 ARG 149 -0.44188
-101 GLN 147 ARG 149 -1.21731
-102 GLN 147 ASN 150 -0.45679
-103 THR 148 ASN 150 -0.89688
-104 THR 148 GLN 151 -0.33033
-105 ARG 149 GLN 151 -1.47562
-106 ARG 149 GLY 152 -0.52086
-107 ASN 150 GLY 152 -1.13811
-108 ASN 150 ASP 153 -0.36293
-109 GLN 151 ASP 153 -1.12947
-110 GLN 151 HIS 154 -0.56140
-111 GLY 152 HIS 154 -1.81283
-112 GLY 152 LEU 155 -0.75657
-113 ASP 153 LEU 155 -1.26079
-114 ASP 153 LEU 156 -0.53613
-115 HIS 154 LEU 156 -1.04516
-116 HIS 154 HIS 157 -0.52881
-117 LEU 155 HIS 157 -0.95192
-118 LEU 155 SER 158 -0.50555
-119 LEU 156 SER 158 -0.99208
-120 LEU 156 THR 159 -0.54744
-121 HIS 157 THR 159 -1.02645
-122 SER 158 ARG 160 -0.50087
-123 SER 158 LYS 161 -0.34377
-124 THR 159 LYS 161 -1.22881
-125 THR 159 GLN 162 -0.30218
-126 ARG 160 GLN 162 -0.52923
-127 LYS 161 VAL 163 -1.33745
-128 LYS 161 GLU 164 -0.40603
-129 GLN 162 GLU 164 -0.86918
-130 GLN 162 GLU 165 -0.33156
-131 VAL 163 GLU 165 -1.17925
-132 VAL 163 ALA 166 -0.47428
-133 GLU 164 ALA 166 -1.33572
-134 ALA 166 ASP 168 -1.03025
-135 ALA 166 LYS 169 -0.46950
-136 GLY 167 LYS 169 -0.70907
-137 PRO 171 ASP 173 -1.22342
-138 PRO 171 ASP 174 -0.62645
-139 ALA 172 ASP 174 -1.33144
-140 ALA 172 LYS 175 -0.45571
-141 ASP 173 LYS 175 -0.85801
-142 ASP 174 THR 176 -0.80617
-143 LYS 175 ALA 177 -0.80110
-144 LYS 175 ILE 178 -0.40215
-145 THR 176 ILE 178 -1.01103
-146 THR 176 GLU 179 -0.40186
-147 ALA 177 GLU 179 -1.00111
-148 ALA 177 SER 180 -0.54323
-149 ILE 178 SER 180 -1.38002
-150 ILE 178 ALA 181 -0.61927
-151 GLU 179 ALA 181 -1.03856
-152 GLU 179 LEU 182 -0.39899
-153 SER 180 LEU 182 -1.00475
-154 SER 180 THR 183 -0.40566
-155 ALA 181 THR 183 -1.08153
-156 ALA 181 ALA 184 -0.47410
-157 LEU 182 ALA 184 -1.13934
-158 LEU 182 LEU 185 -0.50515
-159 THR 183 LEU 185 -1.19286
-160 THR 183 GLU 186 -0.44264
-161 ALA 184 GLU 186 -1.08059
-162 ALA 184 THR 187 -0.55203
-163 LEU 185 THR 187 -1.30121
-164 LEU 185 ALA 188 -0.53750
-165 GLU 186 ALA 188 -1.06313
-166 GLU 186 LEU 189 -0.35211
-167 THR 187 LEU 189 -1.08216
-168 ALA 188 LYS 190 -0.71479
-169 ASP 193 ALA 195 -1.09417
-170 ASP 193 ALA 196 -0.42265
-171 LYS 194 ALA 196 -1.11464
-172 LYS 194 ILE 197 -0.57806
-173 ALA 195 ILE 197 -1.36427
-174 ALA 195 GLU 198 -0.77440
-175 ALA 196 GLU 198 -1.33117
-176 ALA 196 ALA 199 -0.38319
-177 ILE 197 ALA 199 -0.75769
-178 ILE 197 LYS 200 -0.38782
-179 GLU 198 LYS 200 -1.06266
-180 GLU 198 MET 201 -0.37827
-181 ALA 199 MET 201 -0.89479
-182 ALA 199 GLN 202 -0.44961
-183 LYS 200 GLN 202 -1.83933
-184 LYS 200 GLU 203 -0.58540
-185 MET 201 GLU 203 -1.13475
-186 MET 201 LEU 204 -0.51573
-187 GLN 202 LEU 204 -1.44056
-188 GLN 202 ALA 205 -0.69809
-189 GLU 203 ALA 205 -1.33010
-190 GLU 203 GLN 206 -0.38215
-191 LEU 204 GLN 206 -0.89707
-192 LEU 204 VAL 207 -0.37351
-193 ALA 205 VAL 207 -0.68113
-194 SER 208 LYS 210 -0.93618
-195 SER 208 LEU 211 -0.36816
-196 GLN 209 LEU 211 -0.82434
-197 GLN 209 MET 212 -0.34742
-198 LYS 210 MET 212 -1.22015
-199 LYS 210 GLU 213 -0.46726
-200 LEU 211 GLU 213 -1.21133
-201 LEU 211 ILE 214 -0.64302
-202 MET 212 ILE 214 -1.24608
-203 MET 212 ALA 215 -0.56613
-204 GLU 213 ALA 215 -0.96446
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 174 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 95 100 114 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 96 101 115 110
- helix 122 133
- helix 136 161
- helix 175 191
- helix 194 209
- helix 210 216
- roznica 0.376838006350425 1
- roznica 0.377648357227971 1
- roznica 0.378457037321081 1
- roznica 0.379263226454834 1
- roznica 0.380066088494230 1
- roznica 0.380864769223437 1
- roznica 0.381658394466856 1
- roznica 0.382446068551391 1
- roznica 0.383226873117212 1
- roznica 0.383999866356115 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 ILE 51
- 40 ILE 14 HIS 52
- 41 GLU 15 MET 17
- 42 GLU 15 GLY 18
- 43 GLU 15 GLY 19
- 44 GLU 15 VAL 20
- 45 GLU 15 MET 21
- 46 GLU 15 LEU 221
- 47 THR 16 GLY 18
- 48 THR 16 GLY 19
- 49 THR 16 LEU 220
- 50 THR 16 LEU 221
- 51 MET 17 GLY 19
- 52 GLY 19 LYS 59
- 53 GLY 19 ARG 60
- 54 GLY 19 ALA 61
- 55 VAL 20 LYS 59
- 56 VAL 20 ARG 60
- 57 THR 23 ILE 25
- 58 ALA 26 ASN 28
- 59 LYS 27 THR 29
- 60 THR 30 PRO 32
- 61 ILE 31 ILE 91
- 62 ILE 31 ASP 92
- 63 PRO 32 ASP 90
- 64 PRO 32 ILE 91
- 65 THR 33 PHE 89
- 66 THR 33 ASP 90
- 67 LYS 34 THR 88
- 68 LYS 34 PHE 89
- 69 HIS 35 VAL 87
- 70 HIS 35 THR 88
- 71 SER 36 GLU 86
- 72 SER 36 VAL 87
- 73 GLN 37 GLU 86
- 74 VAL 38 ASN 218
- 75 PHE 39 PRO 83
- 76 PHE 39 GLN 84
- 77 PHE 39 ASN 218
- 78 PHE 39 ARG 219
- 79 PHE 39 LEU 220
- 80 SER 40 ALA 42
- 81 SER 40 ARG 80
- 82 SER 40 GLY 81
- 83 SER 40 MET 82
- 84 SER 40 PRO 83
- 85 SER 40 ARG 219
- 86 SER 40 LEU 220
- 87 THR 41 GLU 43
- 88 THR 41 ARG 80
- 89 THR 41 LEU 220
- 90 THR 41 LEU 221
- 91 ALA 42 PRO 79
- 92 ALA 42 ARG 80
- 93 GLU 43 ASN 45
- 94 GLU 43 PRO 79
- 95 GLU 43 ARG 80
- 96 ASP 44 GLN 46
- 97 ASP 44 PRO 77
- 98 ASP 44 ALA 78
- 99 ASP 44 PRO 79
-100 ASN 45 SER 47
-101 ASN 45 PRO 77
-102 GLN 46 ALA 48
-103 SER 47 ASP 73
-104 SER 47 GLY 74
-105 ALA 48 ASN 71
-106 ALA 48 LEU 72
-107 ALA 48 ASP 73
-108 ALA 48 THR 223
-109 VAL 49 PHE 70
-110 VAL 49 ASN 71
-111 VAL 49 LEU 222
-112 VAL 49 THR 223
-113 SER 50 GLN 69
-114 SER 50 PHE 70
-115 ILE 51 GLY 68
-116 ILE 51 GLN 69
-117 HIS 52 SER 66
-118 HIS 52 LEU 67
-119 HIS 52 GLY 68
-120 HIS 52 GLN 69
-121 VAL 53 LYS 65
-122 VAL 53 SER 66
-123 VAL 53 LEU 67
-124 LEU 54 ASN 64
-125 LEU 54 LYS 65
-126 LEU 54 SER 66
-127 GLN 55 ASN 64
-128 GLY 56 ARG 58
-129 GLU 57 LYS 59
-130 ARG 58 ARG 60
-131 LYS 59 ALA 61
-132 ARG 60 ALA 62
-133 ARG 60 ASP 63
-134 ALA 61 ASP 63
-135 ALA 62 ASN 64
-136 LYS 65 LEU 67
-137 SER 66 GLY 68
-138 ILE 75 PRO 77
-139 ALA 78 ARG 80
-140 PRO 79 GLY 81
-141 ARG 80 MET 82
-142 GLY 81 PRO 83
-143 ILE 85 ALA 101
-144 ILE 85 LYS 102
-145 GLU 86 SER 100
-146 GLU 86 ALA 101
-147 VAL 87 VAL 99
-148 VAL 87 SER 100
-149 THR 88 HIS 98
-150 THR 88 VAL 99
-151 PHE 89 LEU 97
-152 PHE 89 HIS 98
-153 ASP 90 ILE 96
-154 ASP 90 LEU 97
-155 ILE 91 ALA 93
-156 ILE 91 ASP 94
-157 ILE 91 GLY 95
-158 ILE 91 ILE 96
-159 ILE 91 LEU 97
-160 ASP 92 ASP 94
-161 ASP 92 GLY 95
-162 ALA 93 GLY 95
-163 GLY 95 LYS 115
-164 ILE 96 THR 113
-165 ILE 96 ILE 114
-166 ILE 96 LYS 115
-167 LEU 97 ILE 112
-168 LEU 97 THR 113
-169 HIS 98 LYS 111
-170 HIS 98 ILE 112
-171 HIS 98 THR 113
-172 VAL 99 GLN 110
-173 VAL 99 LYS 111
-174 SER 100 GLU 109
-175 SER 100 GLN 110
-176 ALA 101 LYS 108
-177 ALA 101 GLU 109
-178 LYS 102 LYS 104
-179 LYS 102 SER 106
-180 LYS 102 GLY 107
-181 LYS 102 LYS 108
-182 ASP 103 ASN 105
-183 ASP 103 SER 106
-184 LYS 104 SER 106
-185 ASN 105 GLY 107
-186 ILE 114 ALA 116
-187 ILE 114 SER 117
-188 LYS 115 SER 117
-189 ALA 116 SER 118
-190 LEU 120 GLU 122
-191 LEU 120 ASP 123
-192 LEU 120 GLU 124
-193 ASN 121 ASP 123
-194 ASN 121 GLU 124
-195 ASN 121 ILE 125
-196 GLU 122 GLU 124
-197 GLU 122 ILE 125
-198 ASP 123 ILE 125
-199 ASP 123 GLN 126
-200 GLU 124 GLN 126
-201 GLU 124 LYS 127
-202 ILE 125 LYS 127
-203 ILE 125 MET 128
-204 GLN 126 MET 128
-205 GLN 126 VAL 129
-206 GLN 126 ARG 130
-207 LYS 127 VAL 129
-208 LYS 127 ARG 130
-209 LYS 127 ASP 131
-210 MET 128 ARG 130
-211 MET 128 ASP 131
-212 VAL 129 ASP 131
-213 VAL 129 ALA 132
-214 ARG 130 ALA 132
-215 ARG 130 GLU 133
-216 ASP 131 GLU 133
-217 ASP 131 ALA 134
-218 ASP 131 ASN 135
-219 ALA 132 ALA 134
-220 ALA 132 ASN 135
-221 GLU 133 ASN 135
-222 ALA 134 ALA 136
-223 ASN 135 GLU 137
-224 ASN 135 ALA 138
-225 ALA 136 ALA 138
-226 ALA 136 ASP 139
-227 GLU 137 ASP 139
-228 GLU 137 ARG 140
-229 GLU 137 LYS 141
-230 ALA 138 ARG 140
-231 ALA 138 LYS 141
-232 ALA 138 PHE 142
-233 ASP 139 LYS 141
-234 ASP 139 PHE 142
-235 ASP 139 GLU 143
-236 ARG 140 PHE 142
-237 ARG 140 GLU 143
-238 LYS 141 GLU 143
-239 LYS 141 GLU 144
-240 PHE 142 GLU 144
-241 PHE 142 LEU 145
-242 GLU 143 LEU 145
-243 GLU 143 VAL 146
-244 GLU 144 VAL 146
-245 GLU 144 GLN 147
-246 LEU 145 GLN 147
-247 LEU 145 THR 148
-248 LEU 145 ARG 149
-249 VAL 146 THR 148
-250 VAL 146 ARG 149
-251 VAL 146 ASN 150
-252 GLN 147 ARG 149
-253 GLN 147 ASN 150
-254 THR 148 ASN 150
-255 THR 148 GLN 151
-256 ARG 149 GLN 151
-257 ARG 149 GLY 152
-258 ASN 150 GLY 152
-259 ASN 150 ASP 153
-260 GLN 151 ASP 153
-261 GLN 151 HIS 154
-262 GLN 151 LEU 155
-263 GLY 152 HIS 154
-264 GLY 152 LEU 155
-265 GLY 152 LEU 156
-266 ASP 153 LEU 155
-267 ASP 153 LEU 156
-268 ASP 153 HIS 157
-269 HIS 154 LEU 156
-270 HIS 154 HIS 157
-271 HIS 154 SER 158
-272 LEU 155 HIS 157
-273 LEU 155 SER 158
-274 LEU 155 THR 159
-275 LEU 156 SER 158
-276 LEU 156 THR 159
-277 HIS 157 THR 159
-278 HIS 157 ARG 160
-279 SER 158 ARG 160
-280 SER 158 LYS 161
-281 SER 158 GLN 162
-282 THR 159 LYS 161
-283 THR 159 GLN 162
-284 ARG 160 GLN 162
-285 ARG 160 VAL 163
-286 LYS 161 VAL 163
-287 LYS 161 GLU 164
-288 GLN 162 GLU 164
-289 GLN 162 GLU 165
-290 VAL 163 GLU 165
-291 VAL 163 ALA 166
-292 GLU 164 ALA 166
-293 GLU 165 GLY 167
-294 ALA 166 ASP 168
-295 ALA 166 LYS 169
-296 GLY 167 LYS 169
-297 ASP 168 LEU 170
-298 LEU 170 ALA 172
-299 LEU 170 ASP 173
-300 LEU 170 ASP 174
-301 PRO 171 ASP 173
-302 PRO 171 ASP 174
-303 PRO 171 LYS 175
-304 ALA 172 ASP 174
-305 ALA 172 LYS 175
-306 ASP 173 LYS 175
-307 ASP 173 THR 176
-308 ASP 174 THR 176
-309 ASP 174 ALA 177
-310 LYS 175 ALA 177
-311 LYS 175 ILE 178
-312 THR 176 ILE 178
-313 THR 176 GLU 179
-314 ALA 177 GLU 179
-315 ALA 177 SER 180
-316 ALA 177 ALA 181
-317 ILE 178 SER 180
-318 ILE 178 ALA 181
-319 ILE 178 LEU 182
-320 GLU 179 ALA 181
-321 GLU 179 LEU 182
-322 SER 180 LEU 182
-323 SER 180 THR 183
-324 ALA 181 THR 183
-325 ALA 181 ALA 184
-326 LEU 182 ALA 184
-327 LEU 182 LEU 185
-328 THR 183 LEU 185
-329 THR 183 GLU 186
-330 ALA 184 GLU 186
-331 ALA 184 THR 187
-332 ALA 184 ALA 188
-333 LEU 185 THR 187
-334 LEU 185 ALA 188
-335 GLU 186 ALA 188
-336 GLU 186 LEU 189
-337 THR 187 LEU 189
-338 THR 187 LYS 190
-339 ALA 188 LYS 190
-340 LEU 189 GLY 191
-341 GLY 191 ASP 193
-342 GLU 192 LYS 194
-343 ASP 193 ALA 195
-344 ASP 193 ALA 196
-345 LYS 194 ALA 196
-346 LYS 194 ILE 197
-347 LYS 194 GLU 198
-348 ALA 195 ILE 197
-349 ALA 195 GLU 198
-350 ALA 195 ALA 199
-351 ALA 196 GLU 198
-352 ALA 196 ALA 199
-353 ILE 197 ALA 199
-354 ILE 197 LYS 200
-355 GLU 198 LYS 200
-356 GLU 198 MET 201
-357 ALA 199 MET 201
-358 ALA 199 GLN 202
-359 LYS 200 GLN 202
-360 LYS 200 GLU 203
-361 LYS 200 LEU 204
-362 MET 201 GLU 203
-363 MET 201 LEU 204
-364 MET 201 ALA 205
-365 GLN 202 LEU 204
-366 GLN 202 ALA 205
-367 GLU 203 ALA 205
-368 GLU 203 GLN 206
-369 LEU 204 GLN 206
-370 LEU 204 VAL 207
-371 ALA 205 VAL 207
-372 ALA 205 SER 208
-373 GLN 206 SER 208
-374 VAL 207 GLN 209
-375 SER 208 LYS 210
-376 SER 208 LEU 211
-377 GLN 209 LEU 211
-378 GLN 209 MET 212
-379 LYS 210 MET 212
-380 LYS 210 GLU 213
-381 LYS 210 ILE 214
-382 LEU 211 GLU 213
-383 LEU 211 ILE 214
-384 LEU 211 ALA 215
-385 MET 212 ILE 214
-386 MET 212 ALA 215
-387 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -211.299695680136
- VDW energy between peptide-group centers: -388.406175584597
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.60040
- 2 VAL 7 ASN 28 -0.61432
- 3 VAL 7 THR 29 -0.60047
- 4 PRO 9 LYS 27 -0.38571
- 5 LEU 10 ALA 26 -0.45814
- 6 LEU 10 GLN 55 -0.49005
- 7 SER 11 ILE 25 -0.74222
- 8 SER 11 GLN 55 -0.92297
- 9 LEU 12 THR 23 -0.48078
- 10 LEU 12 LEU 24 -0.37486
- 11 LEU 12 LEU 54 -0.65924
- 12 GLY 13 MET 21 -0.30598
- 13 GLY 13 THR 22 -0.38847
- 14 GLY 13 VAL 53 -0.54374
- 15 ILE 14 MET 21 -0.40921
- 16 GLU 15 GLY 19 -0.48351
- 17 GLU 15 VAL 20 -0.79733
- 18 THR 16 GLY 18 -1.33647
- 19 THR 16 LEU 221 -0.32082
- 20 GLY 19 ARG 60 -0.68020
- 21 VAL 20 LYS 59 -0.44941
- 22 VAL 20 ARG 60 -0.62592
- 23 ALA 26 ASN 28 -0.53217
- 24 PRO 32 ILE 91 -0.35253
- 25 THR 33 ASP 90 -0.46762
- 26 LYS 34 THR 88 -0.32376
- 27 LYS 34 PHE 89 -0.44960
- 28 HIS 35 THR 88 -0.45164
- 29 SER 36 VAL 87 -0.43265
- 30 PHE 39 ARG 219 -0.89534
- 31 THR 41 ARG 80 -0.31846
- 32 ALA 42 ARG 80 -0.32238
- 33 GLU 43 ASN 45 -0.63404
- 34 GLU 43 PRO 79 -0.76187
- 35 SER 47 ASP 73 -0.31907
- 36 SER 47 GLY 74 -0.37176
- 37 ALA 48 LEU 72 -0.42219
- 38 VAL 49 THR 223 -0.79812
- 39 SER 50 PHE 70 -0.67679
- 40 ILE 51 GLN 69 -0.85274
- 41 HIS 52 GLY 68 -0.64520
- 42 VAL 53 SER 66 -0.92979
- 43 LEU 54 ASN 64 -0.34156
- 44 LEU 54 LYS 65 -0.58104
- 45 GLN 55 ASN 64 -0.31362
- 46 ARG 60 ALA 62 -0.94936
- 47 ALA 61 ASP 63 -0.84955
- 48 ILE 85 ALA 101 -0.51536
- 49 ILE 85 LYS 102 -0.32493
- 50 PHE 89 HIS 98 -0.43866
- 51 ASP 90 LEU 97 -0.69962
- 52 ILE 91 GLY 95 -0.48536
- 53 ILE 91 ILE 96 -0.42911
- 54 ASP 92 ASP 94 -0.95175
- 55 ILE 96 ILE 114 -0.35668
- 56 LEU 97 THR 113 -0.50630
- 57 HIS 98 ILE 112 -0.55306
- 58 VAL 99 LYS 111 -0.48954
- 59 SER 100 GLU 109 -0.42137
- 60 SER 100 GLN 110 -0.51580
- 61 ALA 101 LYS 108 -0.34518
- 62 ALA 101 GLU 109 -0.30361
- 63 LYS 102 GLY 107 -0.56434
- 64 ASP 103 ASN 105 -0.70064
- 65 LYS 115 SER 117 -0.87835
- 66 LEU 120 GLU 124 -0.43494
- 67 ASN 121 ASP 123 -1.08788
- 68 ASN 121 GLU 124 -0.65408
- 69 GLU 122 GLU 124 -1.64737
- 70 GLU 122 ILE 125 -0.53277
- 71 ASP 123 ILE 125 -0.99030
- 72 ASP 123 GLN 126 -0.43679
- 73 GLU 124 GLN 126 -1.40433
- 74 GLU 124 LYS 127 -0.65920
- 75 ILE 125 LYS 127 -1.64945
- 76 ILE 125 MET 128 -0.42241
- 77 GLN 126 MET 128 -1.29744
- 78 GLN 126 VAL 129 -0.66570
- 79 LYS 127 VAL 129 -1.45224
- 80 LYS 127 ARG 130 -0.48359
- 81 MET 128 ARG 130 -0.74143
- 82 MET 128 ASP 131 -0.41484
- 83 VAL 129 ASP 131 -1.09180
- 84 ARG 130 ALA 132 -0.50699
- 85 ASP 131 GLU 133 -1.32447
- 86 ASP 131 ALA 134 -0.42562
- 87 ALA 132 ALA 134 -0.86994
- 88 ALA 132 ASN 135 -0.62430
- 89 GLU 133 ASN 135 -1.68062
- 90 ASN 135 GLU 137 -1.13554
- 91 ASN 135 ALA 138 -0.47590
- 92 ALA 136 ALA 138 -1.10486
- 93 ALA 136 ASP 139 -0.56407
- 94 GLU 137 ASP 139 -1.99228
- 95 GLU 137 ARG 140 -0.68805
- 96 ALA 138 ARG 140 -1.26885
- 97 ALA 138 LYS 141 -0.61409
- 98 ASP 139 LYS 141 -1.16583
- 99 ASP 139 PHE 142 -0.35984
-100 ARG 140 PHE 142 -0.65329
-101 ARG 140 GLU 143 -0.44206
-102 LYS 141 GLU 143 -1.47711
-103 LYS 141 GLU 144 -0.40301
-104 PHE 142 GLU 144 -0.84770
-105 PHE 142 LEU 145 -0.40225
-106 GLU 143 LEU 145 -1.59479
-107 GLU 143 VAL 146 -0.42439
-108 GLU 144 VAL 146 -0.73208
-109 GLU 144 GLN 147 -0.37426
-110 LEU 145 GLN 147 -1.17970
-111 LEU 145 THR 148 -0.38264
-112 VAL 146 THR 148 -0.68648
-113 VAL 146 ARG 149 -0.43079
-114 GLN 147 ARG 149 -1.17583
-115 GLN 147 ASN 150 -0.44919
-116 THR 148 ASN 150 -0.89518
-117 THR 148 GLN 151 -0.32847
-118 ARG 149 GLN 151 -1.55740
-119 ARG 149 GLY 152 -0.53876
-120 ASN 150 GLY 152 -1.13702
-121 ASN 150 ASP 153 -0.35928
-122 GLN 151 ASP 153 -1.11411
-123 GLN 151 HIS 154 -0.55786
-124 GLY 152 HIS 154 -1.82149
-125 GLY 152 LEU 155 -0.75882
-126 ASP 153 LEU 155 -1.26819
-127 ASP 153 LEU 156 -0.53860
-128 HIS 154 LEU 156 -1.04054
-129 HIS 154 HIS 157 -0.52622
-130 LEU 155 HIS 157 -0.94730
-131 LEU 155 SER 158 -0.50279
-132 LEU 156 SER 158 -0.99372
-133 LEU 156 THR 159 -0.55870
-134 HIS 157 THR 159 -1.02672
-135 SER 158 LYS 161 -0.32769
-136 THR 159 LYS 161 -1.19467
-137 THR 159 GLN 162 -0.30299
-138 ARG 160 GLN 162 -0.52823
-139 LYS 161 VAL 163 -1.42544
-140 LYS 161 GLU 164 -0.41135
-141 GLN 162 GLU 164 -0.81440
-142 GLN 162 GLU 165 -0.32022
-143 VAL 163 GLU 165 -1.14561
-144 VAL 163 ALA 166 -0.47147
-145 GLU 164 ALA 166 -1.38580
-146 ALA 166 ASP 168 -1.03594
-147 ALA 166 LYS 169 -0.47645
-148 GLY 167 LYS 169 -0.71663
-149 PRO 171 ASP 173 -1.23530
-150 PRO 171 ASP 174 -0.63081
-151 ALA 172 ASP 174 -1.32873
-152 ALA 172 LYS 175 -0.45353
-153 ASP 173 LYS 175 -0.85354
-154 ASP 174 THR 176 -0.80445
-155 LYS 175 ALA 177 -0.79918
-156 LYS 175 ILE 178 -0.40277
-157 THR 176 ILE 178 -1.01793
-158 THR 176 GLU 179 -0.40539
-159 ALA 177 GLU 179 -1.00286
-160 ALA 177 SER 180 -0.54777
-161 ILE 178 SER 180 -1.39745
-162 ILE 178 ALA 181 -0.61849
-163 GLU 179 ALA 181 -1.02657
-164 GLU 179 LEU 182 -0.39676
-165 SER 180 LEU 182 -1.00546
-166 SER 180 THR 183 -0.40530
-167 ALA 181 THR 183 -1.09193
-168 ALA 181 ALA 184 -0.47642
-169 LEU 182 ALA 184 -1.13817
-170 LEU 182 LEU 185 -0.50605
-171 THR 183 LEU 185 -1.19994
-172 THR 183 GLU 186 -0.44679
-173 ALA 184 GLU 186 -1.09306
-174 ALA 184 THR 187 -0.55359
-175 LEU 185 THR 187 -1.29483
-176 LEU 185 ALA 188 -0.53761
-177 GLU 186 ALA 188 -1.06398
-178 GLU 186 LEU 189 -0.35199
-179 THR 187 LEU 189 -1.08428
-180 ALA 188 LYS 190 -0.72056
-181 ASP 193 ALA 195 -1.09394
-182 ASP 193 ALA 196 -0.41955
-183 LYS 194 ALA 196 -1.09617
-184 LYS 194 ILE 197 -0.57558
-185 ALA 195 ILE 197 -1.37016
-186 ALA 195 GLU 198 -0.78730
-187 ALA 196 GLU 198 -1.34456
-188 ALA 196 ALA 199 -0.38793
-189 ILE 197 ALA 199 -0.76205
-190 ILE 197 LYS 200 -0.38234
-191 GLU 198 LYS 200 -1.02038
-192 GLU 198 MET 201 -0.37078
-193 ALA 199 MET 201 -0.90313
-194 ALA 199 GLN 202 -0.44649
-195 LYS 200 GLN 202 -1.85561
-196 LYS 200 GLU 203 -0.59295
-197 MET 201 GLU 203 -1.15080
-198 MET 201 LEU 204 -0.51765
-199 GLN 202 LEU 204 -1.44424
-200 GLN 202 ALA 205 -0.69800
-201 GLU 203 ALA 205 -1.32879
-202 GLU 203 GLN 206 -0.38269
-203 LEU 204 GLN 206 -0.90427
-204 LEU 204 VAL 207 -0.37128
-205 ALA 205 VAL 207 -0.67660
-206 SER 208 LYS 210 -0.94303
-207 SER 208 LEU 211 -0.36911
-208 GLN 209 LEU 211 -0.82392
-209 GLN 209 MET 212 -0.34648
-210 LYS 210 MET 212 -1.21484
-211 LYS 210 GLU 213 -0.46914
-212 LEU 211 GLU 213 -1.22694
-213 LEU 211 ILE 214 -0.65461
-214 MET 212 ILE 214 -1.26060
-215 MET 212 ALA 215 -0.56959
-216 GLU 213 ALA 215 -0.95926
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.60040
- 2 VAL 7 ASN 28 -0.61432
- 3 PRO 9 LYS 27 -0.38571
- 4 LEU 10 ALA 26 -0.45814
- 5 SER 11 ILE 25 -0.74222
- 6 SER 11 GLN 55 -0.92297
- 7 LEU 12 THR 23 -0.48078
- 8 LEU 12 LEU 54 -0.65924
- 9 GLY 13 THR 22 -0.38847
- 10 GLY 13 VAL 53 -0.54374
- 11 ILE 14 MET 21 -0.40921
- 12 GLU 15 VAL 20 -0.79733
- 13 THR 16 GLY 18 -1.33647
- 14 THR 16 LEU 221 -0.32082
- 15 GLY 19 ARG 60 -0.68020
- 16 VAL 20 LYS 59 -0.44941
- 17 ALA 26 ASN 28 -0.53217
- 18 PRO 32 ILE 91 -0.35253
- 19 THR 33 ASP 90 -0.46762
- 20 LYS 34 PHE 89 -0.44960
- 21 HIS 35 THR 88 -0.45164
- 22 SER 36 VAL 87 -0.43265
- 23 PHE 39 ARG 219 -0.89534
- 24 ALA 42 ARG 80 -0.32238
- 25 GLU 43 ASN 45 -0.63404
- 26 GLU 43 PRO 79 -0.76187
- 27 SER 47 GLY 74 -0.37176
- 28 ALA 48 LEU 72 -0.42219
- 29 VAL 49 THR 223 -0.79812
- 30 SER 50 PHE 70 -0.67679
- 31 ILE 51 GLN 69 -0.85274
- 32 HIS 52 GLY 68 -0.64520
- 33 VAL 53 SER 66 -0.92979
- 34 LEU 54 LYS 65 -0.58104
- 35 GLN 55 ASN 64 -0.31362
- 36 ARG 60 ALA 62 -0.94936
- 37 ALA 61 ASP 63 -0.84955
- 38 ILE 85 ALA 101 -0.51536
- 39 PHE 89 HIS 98 -0.43866
- 40 ASP 90 LEU 97 -0.69962
- 41 ILE 91 GLY 95 -0.48536
- 42 ASP 92 ASP 94 -0.95175
- 43 ILE 96 ILE 114 -0.35668
- 44 LEU 97 THR 113 -0.50630
- 45 HIS 98 ILE 112 -0.55306
- 46 VAL 99 LYS 111 -0.48954
- 47 SER 100 GLN 110 -0.51580
- 48 ALA 101 LYS 108 -0.34518
- 49 LYS 102 GLY 107 -0.56434
- 50 ASP 103 ASN 105 -0.70064
- 51 LYS 115 SER 117 -0.87835
- 52 LEU 120 GLU 124 -0.43494
- 53 ASN 121 ASP 123 -1.08788
- 54 ASN 121 GLU 124 -0.65408
- 55 GLU 122 GLU 124 -1.64737
- 56 GLU 122 ILE 125 -0.53277
- 57 ASP 123 ILE 125 -0.99030
- 58 ASP 123 GLN 126 -0.43679
- 59 GLU 124 GLN 126 -1.40433
- 60 GLU 124 LYS 127 -0.65920
- 61 ILE 125 LYS 127 -1.64945
- 62 ILE 125 MET 128 -0.42241
- 63 GLN 126 MET 128 -1.29744
- 64 GLN 126 VAL 129 -0.66570
- 65 LYS 127 VAL 129 -1.45224
- 66 LYS 127 ARG 130 -0.48359
- 67 MET 128 ARG 130 -0.74143
- 68 MET 128 ASP 131 -0.41484
- 69 VAL 129 ASP 131 -1.09180
- 70 ARG 130 ALA 132 -0.50699
- 71 ASP 131 GLU 133 -1.32447
- 72 ASP 131 ALA 134 -0.42562
- 73 ALA 132 ALA 134 -0.86994
- 74 ALA 132 ASN 135 -0.62430
- 75 GLU 133 ASN 135 -1.68062
- 76 ASN 135 GLU 137 -1.13554
- 77 ASN 135 ALA 138 -0.47590
- 78 ALA 136 ALA 138 -1.10486
- 79 ALA 136 ASP 139 -0.56407
- 80 GLU 137 ASP 139 -1.99228
- 81 GLU 137 ARG 140 -0.68805
- 82 ALA 138 ARG 140 -1.26885
- 83 ALA 138 LYS 141 -0.61409
- 84 ASP 139 LYS 141 -1.16583
- 85 ASP 139 PHE 142 -0.35984
- 86 ARG 140 PHE 142 -0.65329
- 87 ARG 140 GLU 143 -0.44206
- 88 LYS 141 GLU 143 -1.47711
- 89 LYS 141 GLU 144 -0.40301
- 90 PHE 142 GLU 144 -0.84770
- 91 PHE 142 LEU 145 -0.40225
- 92 GLU 143 LEU 145 -1.59479
- 93 GLU 143 VAL 146 -0.42439
- 94 GLU 144 VAL 146 -0.73208
- 95 GLU 144 GLN 147 -0.37426
- 96 LEU 145 GLN 147 -1.17970
- 97 LEU 145 THR 148 -0.38264
- 98 VAL 146 THR 148 -0.68648
- 99 VAL 146 ARG 149 -0.43079
-100 GLN 147 ARG 149 -1.17583
-101 GLN 147 ASN 150 -0.44919
-102 THR 148 ASN 150 -0.89518
-103 THR 148 GLN 151 -0.32847
-104 ARG 149 GLN 151 -1.55740
-105 ARG 149 GLY 152 -0.53876
-106 ASN 150 GLY 152 -1.13702
-107 ASN 150 ASP 153 -0.35928
-108 GLN 151 ASP 153 -1.11411
-109 GLN 151 HIS 154 -0.55786
-110 GLY 152 HIS 154 -1.82149
-111 GLY 152 LEU 155 -0.75882
-112 ASP 153 LEU 155 -1.26819
-113 ASP 153 LEU 156 -0.53860
-114 HIS 154 LEU 156 -1.04054
-115 HIS 154 HIS 157 -0.52622
-116 LEU 155 HIS 157 -0.94730
-117 LEU 155 SER 158 -0.50279
-118 LEU 156 SER 158 -0.99372
-119 LEU 156 THR 159 -0.55870
-120 HIS 157 THR 159 -1.02672
-121 SER 158 LYS 161 -0.32769
-122 THR 159 LYS 161 -1.19467
-123 THR 159 GLN 162 -0.30299
-124 ARG 160 GLN 162 -0.52823
-125 LYS 161 VAL 163 -1.42544
-126 LYS 161 GLU 164 -0.41135
-127 GLN 162 GLU 164 -0.81440
-128 GLN 162 GLU 165 -0.32022
-129 VAL 163 GLU 165 -1.14561
-130 VAL 163 ALA 166 -0.47147
-131 GLU 164 ALA 166 -1.38580
-132 ALA 166 ASP 168 -1.03594
-133 ALA 166 LYS 169 -0.47645
-134 GLY 167 LYS 169 -0.71663
-135 PRO 171 ASP 173 -1.23530
-136 PRO 171 ASP 174 -0.63081
-137 ALA 172 ASP 174 -1.32873
-138 ALA 172 LYS 175 -0.45353
-139 ASP 173 LYS 175 -0.85354
-140 ASP 174 THR 176 -0.80445
-141 LYS 175 ALA 177 -0.79918
-142 LYS 175 ILE 178 -0.40277
-143 THR 176 ILE 178 -1.01793
-144 THR 176 GLU 179 -0.40539
-145 ALA 177 GLU 179 -1.00286
-146 ALA 177 SER 180 -0.54777
-147 ILE 178 SER 180 -1.39745
-148 ILE 178 ALA 181 -0.61849
-149 GLU 179 ALA 181 -1.02657
-150 GLU 179 LEU 182 -0.39676
-151 SER 180 LEU 182 -1.00546
-152 SER 180 THR 183 -0.40530
-153 ALA 181 THR 183 -1.09193
-154 ALA 181 ALA 184 -0.47642
-155 LEU 182 ALA 184 -1.13817
-156 LEU 182 LEU 185 -0.50605
-157 THR 183 LEU 185 -1.19994
-158 THR 183 GLU 186 -0.44679
-159 ALA 184 GLU 186 -1.09306
-160 ALA 184 THR 187 -0.55359
-161 LEU 185 THR 187 -1.29483
-162 LEU 185 ALA 188 -0.53761
-163 GLU 186 ALA 188 -1.06398
-164 GLU 186 LEU 189 -0.35199
-165 THR 187 LEU 189 -1.08428
-166 ALA 188 LYS 190 -0.72056
-167 ASP 193 ALA 195 -1.09394
-168 ASP 193 ALA 196 -0.41955
-169 LYS 194 ALA 196 -1.09617
-170 LYS 194 ILE 197 -0.57558
-171 ALA 195 ILE 197 -1.37016
-172 ALA 195 GLU 198 -0.78730
-173 ALA 196 GLU 198 -1.34456
-174 ALA 196 ALA 199 -0.38793
-175 ILE 197 ALA 199 -0.76205
-176 ILE 197 LYS 200 -0.38234
-177 GLU 198 LYS 200 -1.02038
-178 GLU 198 MET 201 -0.37078
-179 ALA 199 MET 201 -0.90313
-180 ALA 199 GLN 202 -0.44649
-181 LYS 200 GLN 202 -1.85561
-182 LYS 200 GLU 203 -0.59295
-183 MET 201 GLU 203 -1.15080
-184 MET 201 LEU 204 -0.51765
-185 GLN 202 LEU 204 -1.44424
-186 GLN 202 ALA 205 -0.69800
-187 GLU 203 ALA 205 -1.32879
-188 GLU 203 GLN 206 -0.38269
-189 LEU 204 GLN 206 -0.90427
-190 LEU 204 VAL 207 -0.37128
-191 ALA 205 VAL 207 -0.67660
-192 SER 208 LYS 210 -0.94303
-193 SER 208 LEU 211 -0.36911
-194 GLN 209 LEU 211 -0.82392
-195 GLN 209 MET 212 -0.34648
-196 LYS 210 MET 212 -1.21484
-197 LYS 210 GLU 213 -0.46914
-198 LEU 211 GLU 213 -1.22694
-199 LEU 211 ILE 214 -0.65461
-200 MET 212 ILE 214 -1.26060
-201 MET 212 ALA 215 -0.56959
-202 GLU 213 ALA 215 -0.95926
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 174 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 10 13 55 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 95 100 114 109
- UNRES seq:
- beta 9 12 28 25
- beta 11 14 56 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 96 101 115 110
- helix 122 133
- helix 136 161
- helix 175 191
- helix 194 209
- helix 210 216
- roznica 0.384764068441649 1
- roznica 0.385518504626480 1
- roznica 0.386262162857268 1
- roznica 0.386994009306032 1
- roznica 0.387712990061471 1
- roznica 0.388418033342642 1
- roznica 0.389108052207069 1
- roznica 0.389781947746896 1
- roznica 0.390438612736001 1
- roznica 0.391076935694266 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 ILE 51
- 40 ILE 14 HIS 52
- 41 GLU 15 MET 17
- 42 GLU 15 GLY 18
- 43 GLU 15 GLY 19
- 44 GLU 15 VAL 20
- 45 GLU 15 MET 21
- 46 GLU 15 LEU 221
- 47 THR 16 GLY 18
- 48 THR 16 GLY 19
- 49 THR 16 LEU 220
- 50 THR 16 LEU 221
- 51 MET 17 GLY 19
- 52 GLY 19 LYS 59
- 53 GLY 19 ARG 60
- 54 GLY 19 ALA 61
- 55 VAL 20 LYS 59
- 56 VAL 20 ARG 60
- 57 THR 23 ILE 25
- 58 ALA 26 ASN 28
- 59 LYS 27 THR 29
- 60 THR 30 PRO 32
- 61 ILE 31 ILE 91
- 62 ILE 31 ASP 92
- 63 PRO 32 ASP 90
- 64 PRO 32 ILE 91
- 65 THR 33 PHE 89
- 66 THR 33 ASP 90
- 67 LYS 34 THR 88
- 68 LYS 34 PHE 89
- 69 HIS 35 VAL 87
- 70 HIS 35 THR 88
- 71 SER 36 GLU 86
- 72 SER 36 VAL 87
- 73 GLN 37 GLU 86
- 74 VAL 38 ASN 218
- 75 PHE 39 PRO 83
- 76 PHE 39 GLN 84
- 77 PHE 39 ASN 218
- 78 PHE 39 ARG 219
- 79 PHE 39 LEU 220
- 80 SER 40 ALA 42
- 81 SER 40 ARG 80
- 82 SER 40 GLY 81
- 83 SER 40 MET 82
- 84 SER 40 PRO 83
- 85 SER 40 ARG 219
- 86 SER 40 LEU 220
- 87 THR 41 GLU 43
- 88 THR 41 ARG 80
- 89 THR 41 LEU 220
- 90 THR 41 LEU 221
- 91 ALA 42 PRO 79
- 92 ALA 42 ARG 80
- 93 GLU 43 ASN 45
- 94 GLU 43 PRO 79
- 95 GLU 43 ARG 80
- 96 ASP 44 GLN 46
- 97 ASP 44 PRO 77
- 98 ASP 44 ALA 78
- 99 ASP 44 PRO 79
-100 ASN 45 SER 47
-101 ASN 45 PRO 77
-102 GLN 46 ALA 48
-103 SER 47 ASP 73
-104 SER 47 GLY 74
-105 ALA 48 ASN 71
-106 ALA 48 LEU 72
-107 ALA 48 ASP 73
-108 ALA 48 THR 223
-109 VAL 49 PHE 70
-110 VAL 49 ASN 71
-111 VAL 49 LEU 222
-112 VAL 49 THR 223
-113 SER 50 GLN 69
-114 SER 50 PHE 70
-115 ILE 51 GLY 68
-116 ILE 51 GLN 69
-117 HIS 52 SER 66
-118 HIS 52 LEU 67
-119 HIS 52 GLY 68
-120 HIS 52 GLN 69
-121 VAL 53 LYS 65
-122 VAL 53 SER 66
-123 VAL 53 LEU 67
-124 LEU 54 ASN 64
-125 LEU 54 LYS 65
-126 LEU 54 SER 66
-127 GLN 55 ASN 64
-128 GLY 56 ARG 58
-129 GLU 57 LYS 59
-130 ARG 58 ARG 60
-131 LYS 59 ALA 61
-132 ARG 60 ALA 62
-133 ARG 60 ASP 63
-134 ALA 61 ASP 63
-135 ALA 62 ASN 64
-136 LYS 65 LEU 67
-137 SER 66 GLY 68
-138 ILE 75 PRO 77
-139 ALA 78 ARG 80
-140 PRO 79 GLY 81
-141 ARG 80 MET 82
-142 GLY 81 PRO 83
-143 ILE 85 ALA 101
-144 ILE 85 LYS 102
-145 GLU 86 SER 100
-146 GLU 86 ALA 101
-147 VAL 87 VAL 99
-148 VAL 87 SER 100
-149 THR 88 HIS 98
-150 THR 88 VAL 99
-151 PHE 89 LEU 97
-152 PHE 89 HIS 98
-153 ASP 90 ILE 96
-154 ASP 90 LEU 97
-155 ILE 91 ALA 93
-156 ILE 91 ASP 94
-157 ILE 91 GLY 95
-158 ILE 91 ILE 96
-159 ILE 91 LEU 97
-160 ASP 92 ASP 94
-161 ASP 92 GLY 95
-162 ALA 93 GLY 95
-163 GLY 95 LYS 115
-164 ILE 96 THR 113
-165 ILE 96 ILE 114
-166 ILE 96 LYS 115
-167 LEU 97 ILE 112
-168 LEU 97 THR 113
-169 HIS 98 LYS 111
-170 HIS 98 ILE 112
-171 HIS 98 THR 113
-172 VAL 99 GLN 110
-173 VAL 99 LYS 111
-174 SER 100 GLU 109
-175 SER 100 GLN 110
-176 ALA 101 LYS 108
-177 ALA 101 GLU 109
-178 LYS 102 LYS 104
-179 LYS 102 SER 106
-180 LYS 102 GLY 107
-181 LYS 102 LYS 108
-182 ASP 103 ASN 105
-183 ASP 103 SER 106
-184 LYS 104 SER 106
-185 ASN 105 GLY 107
-186 ILE 114 ALA 116
-187 ILE 114 SER 117
-188 LYS 115 SER 117
-189 ALA 116 SER 118
-190 LEU 120 GLU 122
-191 LEU 120 ASP 123
-192 LEU 120 GLU 124
-193 ASN 121 ASP 123
-194 ASN 121 GLU 124
-195 ASN 121 ILE 125
-196 GLU 122 GLU 124
-197 GLU 122 ILE 125
-198 ASP 123 ILE 125
-199 ASP 123 GLN 126
-200 GLU 124 GLN 126
-201 GLU 124 LYS 127
-202 ILE 125 LYS 127
-203 ILE 125 MET 128
-204 GLN 126 MET 128
-205 GLN 126 VAL 129
-206 GLN 126 ARG 130
-207 LYS 127 VAL 129
-208 LYS 127 ARG 130
-209 LYS 127 ASP 131
-210 MET 128 ARG 130
-211 MET 128 ASP 131
-212 VAL 129 ASP 131
-213 VAL 129 ALA 132
-214 ARG 130 ALA 132
-215 ARG 130 GLU 133
-216 ASP 131 GLU 133
-217 ASP 131 ALA 134
-218 ASP 131 ASN 135
-219 ALA 132 ALA 134
-220 ALA 132 ASN 135
-221 GLU 133 ASN 135
-222 ALA 134 ALA 136
-223 ASN 135 GLU 137
-224 ASN 135 ALA 138
-225 ALA 136 ALA 138
-226 ALA 136 ASP 139
-227 GLU 137 ASP 139
-228 GLU 137 ARG 140
-229 GLU 137 LYS 141
-230 ALA 138 ARG 140
-231 ALA 138 LYS 141
-232 ALA 138 PHE 142
-233 ASP 139 LYS 141
-234 ASP 139 PHE 142
-235 ASP 139 GLU 143
-236 ARG 140 PHE 142
-237 ARG 140 GLU 143
-238 LYS 141 GLU 143
-239 LYS 141 GLU 144
-240 PHE 142 GLU 144
-241 PHE 142 LEU 145
-242 GLU 143 LEU 145
-243 GLU 143 VAL 146
-244 GLU 144 VAL 146
-245 GLU 144 GLN 147
-246 LEU 145 GLN 147
-247 LEU 145 THR 148
-248 LEU 145 ARG 149
-249 VAL 146 THR 148
-250 VAL 146 ARG 149
-251 VAL 146 ASN 150
-252 GLN 147 ARG 149
-253 GLN 147 ASN 150
-254 THR 148 ASN 150
-255 THR 148 GLN 151
-256 ARG 149 GLN 151
-257 ARG 149 GLY 152
-258 ASN 150 GLY 152
-259 ASN 150 ASP 153
-260 GLN 151 ASP 153
-261 GLN 151 HIS 154
-262 GLN 151 LEU 155
-263 GLY 152 HIS 154
-264 GLY 152 LEU 155
-265 GLY 152 LEU 156
-266 ASP 153 LEU 155
-267 ASP 153 LEU 156
-268 ASP 153 HIS 157
-269 HIS 154 LEU 156
-270 HIS 154 HIS 157
-271 HIS 154 SER 158
-272 LEU 155 HIS 157
-273 LEU 155 SER 158
-274 LEU 155 THR 159
-275 LEU 156 SER 158
-276 LEU 156 THR 159
-277 HIS 157 THR 159
-278 HIS 157 ARG 160
-279 SER 158 ARG 160
-280 SER 158 LYS 161
-281 SER 158 GLN 162
-282 THR 159 LYS 161
-283 THR 159 GLN 162
-284 ARG 160 GLN 162
-285 ARG 160 VAL 163
-286 LYS 161 VAL 163
-287 LYS 161 GLU 164
-288 GLN 162 GLU 164
-289 GLN 162 GLU 165
-290 VAL 163 GLU 165
-291 VAL 163 ALA 166
-292 GLU 164 ALA 166
-293 GLU 165 GLY 167
-294 ALA 166 ASP 168
-295 ALA 166 LYS 169
-296 GLY 167 LYS 169
-297 ASP 168 LEU 170
-298 LEU 170 ALA 172
-299 LEU 170 ASP 173
-300 LEU 170 ASP 174
-301 PRO 171 ASP 173
-302 PRO 171 ASP 174
-303 PRO 171 LYS 175
-304 ALA 172 ASP 174
-305 ALA 172 LYS 175
-306 ASP 173 LYS 175
-307 ASP 173 THR 176
-308 ASP 174 THR 176
-309 ASP 174 ALA 177
-310 LYS 175 ALA 177
-311 LYS 175 ILE 178
-312 THR 176 ILE 178
-313 THR 176 GLU 179
-314 ALA 177 GLU 179
-315 ALA 177 SER 180
-316 ALA 177 ALA 181
-317 ILE 178 SER 180
-318 ILE 178 ALA 181
-319 ILE 178 LEU 182
-320 GLU 179 ALA 181
-321 GLU 179 LEU 182
-322 SER 180 LEU 182
-323 SER 180 THR 183
-324 ALA 181 THR 183
-325 ALA 181 ALA 184
-326 LEU 182 ALA 184
-327 LEU 182 LEU 185
-328 THR 183 LEU 185
-329 THR 183 GLU 186
-330 ALA 184 GLU 186
-331 ALA 184 THR 187
-332 ALA 184 ALA 188
-333 LEU 185 THR 187
-334 LEU 185 ALA 188
-335 GLU 186 ALA 188
-336 GLU 186 LEU 189
-337 THR 187 LEU 189
-338 THR 187 LYS 190
-339 ALA 188 LYS 190
-340 LEU 189 GLY 191
-341 GLY 191 ASP 193
-342 GLU 192 LYS 194
-343 ASP 193 ALA 195
-344 ASP 193 ALA 196
-345 LYS 194 ALA 196
-346 LYS 194 ILE 197
-347 LYS 194 GLU 198
-348 ALA 195 ILE 197
-349 ALA 195 GLU 198
-350 ALA 195 ALA 199
-351 ALA 196 GLU 198
-352 ALA 196 ALA 199
-353 ILE 197 ALA 199
-354 ILE 197 LYS 200
-355 GLU 198 LYS 200
-356 GLU 198 MET 201
-357 ALA 199 MET 201
-358 ALA 199 GLN 202
-359 LYS 200 GLN 202
-360 LYS 200 GLU 203
-361 LYS 200 LEU 204
-362 MET 201 GLU 203
-363 MET 201 LEU 204
-364 MET 201 ALA 205
-365 GLN 202 LEU 204
-366 GLN 202 ALA 205
-367 GLU 203 ALA 205
-368 GLU 203 GLN 206
-369 LEU 204 GLN 206
-370 LEU 204 VAL 207
-371 ALA 205 VAL 207
-372 ALA 205 SER 208
-373 GLN 206 SER 208
-374 VAL 207 GLN 209
-375 SER 208 LYS 210
-376 SER 208 LEU 211
-377 GLN 209 LEU 211
-378 GLN 209 MET 212
-379 LYS 210 MET 212
-380 LYS 210 GLU 213
-381 LYS 210 ILE 214
-382 LEU 211 GLU 213
-383 LEU 211 ILE 214
-384 LEU 211 ALA 215
-385 MET 212 ILE 214
-386 MET 212 ALA 215
-387 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -211.666373347277
- VDW energy between peptide-group centers: -385.566637844084
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.59246
- 2 VAL 7 ASN 28 -0.60719
- 3 VAL 7 THR 29 -0.59517
- 4 PRO 9 LYS 27 -0.38283
- 5 LEU 10 ALA 26 -0.46201
- 6 LEU 10 GLN 55 -0.48774
- 7 SER 11 ILE 25 -0.73886
- 8 SER 11 GLN 55 -0.92336
- 9 LEU 12 THR 23 -0.48001
- 10 LEU 12 LEU 24 -0.37539
- 11 LEU 12 LEU 54 -0.65976
- 12 GLY 13 MET 21 -0.31129
- 13 GLY 13 THR 22 -0.39842
- 14 GLY 13 VAL 53 -0.54656
- 15 ILE 14 MET 21 -0.41263
- 16 GLU 15 GLY 19 -0.48292
- 17 GLU 15 VAL 20 -0.78668
- 18 THR 16 GLY 18 -1.32205
- 19 THR 16 LEU 221 -0.32411
- 20 GLY 19 ARG 60 -0.67705
- 21 VAL 20 LYS 59 -0.45300
- 22 VAL 20 ARG 60 -0.62101
- 23 ALA 26 ASN 28 -0.53204
- 24 PRO 32 ILE 91 -0.34940
- 25 THR 33 ASP 90 -0.46454
- 26 LYS 34 THR 88 -0.31977
- 27 LYS 34 PHE 89 -0.44438
- 28 HIS 35 THR 88 -0.44751
- 29 SER 36 VAL 87 -0.43693
- 30 PHE 39 ARG 219 -0.89354
- 31 THR 41 ARG 80 -0.31806
- 32 THR 41 LEU 220 -0.30628
- 33 ALA 42 ARG 80 -0.33788
- 34 GLU 43 ASN 45 -0.63311
- 35 GLU 43 PRO 79 -0.81187
- 36 ASP 44 ALA 78 -0.30065
- 37 SER 47 ASP 73 -0.31926
- 38 SER 47 GLY 74 -0.37559
- 39 ALA 48 LEU 72 -0.42767
- 40 VAL 49 THR 223 -0.80175
- 41 SER 50 PHE 70 -0.67297
- 42 ILE 51 GLN 69 -0.84790
- 43 HIS 52 GLY 68 -0.64123
- 44 VAL 53 SER 66 -0.92072
- 45 LEU 54 ASN 64 -0.33914
- 46 LEU 54 LYS 65 -0.57620
- 47 GLN 55 ASN 64 -0.31477
- 48 ARG 60 ALA 62 -0.94872
- 49 ALA 61 ASP 63 -0.84599
- 50 ILE 85 ALA 101 -0.50999
- 51 ILE 85 LYS 102 -0.32283
- 52 GLU 86 ALA 101 -0.30196
- 53 PHE 89 HIS 98 -0.43773
- 54 ASP 90 LEU 97 -0.70190
- 55 ILE 91 GLY 95 -0.48750
- 56 ILE 91 ILE 96 -0.42852
- 57 ASP 92 ASP 94 -0.95375
- 58 ILE 96 ILE 114 -0.35492
- 59 LEU 97 THR 113 -0.50829
- 60 HIS 98 ILE 112 -0.54955
- 61 VAL 99 LYS 111 -0.49046
- 62 SER 100 GLU 109 -0.42285
- 63 SER 100 GLN 110 -0.52080
- 64 ALA 101 LYS 108 -0.34219
- 65 ALA 101 GLU 109 -0.30576
- 66 LYS 102 GLY 107 -0.55582
- 67 ASP 103 ASN 105 -0.71400
- 68 LYS 115 SER 117 -0.88514
- 69 LEU 120 GLU 124 -0.44791
- 70 ASN 121 ASP 123 -1.09975
- 71 ASN 121 GLU 124 -0.69452
- 72 GLU 122 GLU 124 -1.75470
- 73 GLU 122 ILE 125 -0.54276
- 74 ASP 123 ILE 125 -0.96200
- 75 ASP 123 GLN 126 -0.42202
- 76 GLU 124 GLN 126 -1.31927
- 77 GLU 124 LYS 127 -0.65743
- 78 ILE 125 LYS 127 -1.71820
- 79 ILE 125 MET 128 -0.42465
- 80 GLN 126 MET 128 -1.33575
- 81 GLN 126 VAL 129 -0.67738
- 82 LYS 127 VAL 129 -1.38192
- 83 LYS 127 ARG 130 -0.46865
- 84 MET 128 ARG 130 -0.72343
- 85 MET 128 ASP 131 -0.41321
- 86 VAL 129 ASP 131 -1.10307
- 87 ASP 131 GLU 133 -1.25048
- 88 ASP 131 ALA 134 -0.41274
- 89 ALA 132 ALA 134 -0.84811
- 90 ALA 132 ASN 135 -0.65459
- 91 GLU 133 ASN 135 -1.84801
- 92 ASN 135 GLU 137 -1.08427
- 93 ASN 135 ALA 138 -0.46456
- 94 ALA 136 ALA 138 -1.09592
- 95 ALA 136 ASP 139 -0.56842
- 96 GLU 137 ASP 139 -2.09867
- 97 GLU 137 ARG 140 -0.70908
- 98 ALA 138 ARG 140 -1.25195
- 99 ALA 138 LYS 141 -0.62062
-100 ASP 139 LYS 141 -1.17161
-101 ASP 139 PHE 142 -0.34925
-102 ARG 140 PHE 142 -0.63762
-103 ARG 140 GLU 143 -0.43317
-104 LYS 141 GLU 143 -1.44333
-105 LYS 141 GLU 144 -0.40350
-106 PHE 142 GLU 144 -0.85598
-107 PHE 142 LEU 145 -0.40643
-108 GLU 143 LEU 145 -1.68754
-109 GLU 143 VAL 146 -0.43243
-110 GLU 144 VAL 146 -0.71464
-111 GLU 144 GLN 147 -0.37572
-112 LEU 145 GLN 147 -1.19824
-113 LEU 145 THR 148 -0.37406
-114 VAL 146 THR 148 -0.67815
-115 VAL 146 ARG 149 -0.42070
-116 GLN 147 ARG 149 -1.13238
-117 GLN 147 ASN 150 -0.44123
-118 THR 148 ASN 150 -0.89118
-119 THR 148 GLN 151 -0.32608
-120 ARG 149 GLN 151 -1.64029
-121 ARG 149 GLY 152 -0.55533
-122 ASN 150 GLY 152 -1.13259
-123 ASN 150 ASP 153 -0.35572
-124 GLN 151 ASP 153 -1.10259
-125 GLN 151 HIS 154 -0.55457
-126 GLY 152 HIS 154 -1.83384
-127 GLY 152 LEU 155 -0.76112
-128 ASP 153 LEU 155 -1.27434
-129 ASP 153 LEU 156 -0.54141
-130 HIS 154 LEU 156 -1.03801
-131 HIS 154 HIS 157 -0.52459
-132 LEU 155 HIS 157 -0.94582
-133 LEU 155 SER 158 -0.50008
-134 LEU 156 SER 158 -0.99242
-135 LEU 156 THR 159 -0.56639
-136 HIS 157 THR 159 -1.02455
-137 SER 158 LYS 161 -0.31510
-138 THR 159 LYS 161 -1.16281
-139 THR 159 GLN 162 -0.30433
-140 ARG 160 GLN 162 -0.52623
-141 LYS 161 VAL 163 -1.51679
-142 LYS 161 GLU 164 -0.41630
-143 GLN 162 GLU 164 -0.76111
-144 GLN 162 GLU 165 -0.31041
-145 VAL 163 GLU 165 -1.11623
-146 VAL 163 ALA 166 -0.46798
-147 GLU 164 ALA 166 -1.41861
-148 ALA 166 ASP 168 -1.04268
-149 ALA 166 LYS 169 -0.48454
-150 GLY 167 LYS 169 -0.72358
-151 PRO 171 ASP 173 -1.24233
-152 PRO 171 ASP 174 -0.63505
-153 ALA 172 ASP 174 -1.33145
-154 ALA 172 LYS 175 -0.45253
-155 ASP 173 LYS 175 -0.85023
-156 ASP 174 THR 176 -0.80119
-157 LYS 175 ALA 177 -0.79847
-158 LYS 175 ILE 178 -0.40399
-159 THR 176 ILE 178 -1.02741
-160 THR 176 GLU 179 -0.40849
-161 ALA 177 GLU 179 -1.00455
-162 ALA 177 SER 180 -0.55207
-163 ILE 178 SER 180 -1.41340
-164 ILE 178 ALA 181 -0.61736
-165 GLU 179 ALA 181 -1.01950
-166 GLU 179 LEU 182 -0.39538
-167 SER 180 LEU 182 -1.00442
-168 SER 180 THR 183 -0.40543
-169 ALA 181 THR 183 -1.10366
-170 ALA 181 ALA 184 -0.47876
-171 LEU 182 ALA 184 -1.13942
-172 LEU 182 LEU 185 -0.50665
-173 THR 183 LEU 185 -1.20313
-174 THR 183 GLU 186 -0.45037
-175 ALA 184 GLU 186 -1.10755
-176 ALA 184 THR 187 -0.55705
-177 LEU 185 THR 187 -1.29560
-178 LEU 185 ALA 188 -0.53922
-179 GLU 186 ALA 188 -1.06577
-180 GLU 186 LEU 189 -0.35183
-181 THR 187 LEU 189 -1.08350
-182 ALA 188 LYS 190 -0.72472
-183 ASP 193 ALA 195 -1.09130
-184 ASP 193 ALA 196 -0.41696
-185 LYS 194 ALA 196 -1.08350
-186 LYS 194 ILE 197 -0.57344
-187 ALA 195 ILE 197 -1.37731
-188 ALA 195 GLU 198 -0.80010
-189 ALA 196 GLU 198 -1.35730
-190 ALA 196 ALA 199 -0.39385
-191 ILE 197 ALA 199 -0.77117
-192 ILE 197 LYS 200 -0.37768
-193 GLU 198 LYS 200 -0.98125
-194 GLU 198 MET 201 -0.36375
-195 ALA 199 MET 201 -0.91176
-196 ALA 199 GLN 202 -0.44234
-197 LYS 200 GLN 202 -1.87327
-198 LYS 200 GLU 203 -0.59986
-199 MET 201 GLU 203 -1.16830
-200 MET 201 LEU 204 -0.52095
-201 GLN 202 LEU 204 -1.45184
-202 GLN 202 ALA 205 -0.69850
-203 GLU 203 ALA 205 -1.32640
-204 GLU 203 GLN 206 -0.38310
-205 LEU 204 GLN 206 -0.91012
-206 LEU 204 VAL 207 -0.36869
-207 ALA 205 VAL 207 -0.67283
-208 SER 208 LYS 210 -0.94853
-209 SER 208 LEU 211 -0.37026
-210 GLN 209 LEU 211 -0.82555
-211 GLN 209 MET 212 -0.34620
-212 LYS 210 MET 212 -1.20773
-213 LYS 210 GLU 213 -0.47055
-214 LEU 211 GLU 213 -1.24007
-215 LEU 211 ILE 214 -0.66481
-216 MET 212 ILE 214 -1.27146
-217 MET 212 ALA 215 -0.57338
-218 GLU 213 ALA 215 -0.95780
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.59246
- 2 VAL 7 ASN 28 -0.60719
- 3 PRO 9 LYS 27 -0.38283
- 4 LEU 10 ALA 26 -0.46201
- 5 SER 11 ILE 25 -0.73886
- 6 SER 11 GLN 55 -0.92336
- 7 LEU 12 THR 23 -0.48001
- 8 LEU 12 LEU 54 -0.65976
- 9 GLY 13 THR 22 -0.39842
- 10 GLY 13 VAL 53 -0.54656
- 11 ILE 14 MET 21 -0.41263
- 12 GLU 15 VAL 20 -0.78668
- 13 THR 16 GLY 18 -1.32205
- 14 THR 16 LEU 221 -0.32411
- 15 GLY 19 ARG 60 -0.67705
- 16 VAL 20 LYS 59 -0.45300
- 17 ALA 26 ASN 28 -0.53204
- 18 PRO 32 ILE 91 -0.34940
- 19 THR 33 ASP 90 -0.46454
- 20 LYS 34 PHE 89 -0.44438
- 21 HIS 35 THR 88 -0.44751
- 22 SER 36 VAL 87 -0.43693
- 23 PHE 39 ARG 219 -0.89354
- 24 THR 41 LEU 220 -0.30628
- 25 ALA 42 ARG 80 -0.33788
- 26 GLU 43 ASN 45 -0.63311
- 27 GLU 43 PRO 79 -0.81187
- 28 ASP 44 ALA 78 -0.30065
- 29 SER 47 GLY 74 -0.37559
- 30 ALA 48 LEU 72 -0.42767
- 31 VAL 49 THR 223 -0.80175
- 32 SER 50 PHE 70 -0.67297
- 33 ILE 51 GLN 69 -0.84790
- 34 HIS 52 GLY 68 -0.64123
- 35 VAL 53 SER 66 -0.92072
- 36 LEU 54 LYS 65 -0.57620
- 37 GLN 55 ASN 64 -0.31477
- 38 ARG 60 ALA 62 -0.94872
- 39 ALA 61 ASP 63 -0.84599
- 40 ILE 85 ALA 101 -0.50999
- 41 PHE 89 HIS 98 -0.43773
- 42 ASP 90 LEU 97 -0.70190
- 43 ILE 91 GLY 95 -0.48750
- 44 ASP 92 ASP 94 -0.95375
- 45 ILE 96 ILE 114 -0.35492
- 46 LEU 97 THR 113 -0.50829
- 47 HIS 98 ILE 112 -0.54955
- 48 VAL 99 LYS 111 -0.49046
- 49 SER 100 GLN 110 -0.52080
- 50 ALA 101 LYS 108 -0.34219
- 51 LYS 102 GLY 107 -0.55582
- 52 ASP 103 ASN 105 -0.71400
- 53 LYS 115 SER 117 -0.88514
- 54 LEU 120 GLU 124 -0.44791
- 55 ASN 121 ASP 123 -1.09975
- 56 ASN 121 GLU 124 -0.69452
- 57 GLU 122 GLU 124 -1.75470
- 58 GLU 122 ILE 125 -0.54276
- 59 ASP 123 ILE 125 -0.96200
- 60 ASP 123 GLN 126 -0.42202
- 61 GLU 124 GLN 126 -1.31927
- 62 GLU 124 LYS 127 -0.65743
- 63 ILE 125 LYS 127 -1.71820
- 64 ILE 125 MET 128 -0.42465
- 65 GLN 126 MET 128 -1.33575
- 66 GLN 126 VAL 129 -0.67738
- 67 LYS 127 VAL 129 -1.38192
- 68 LYS 127 ARG 130 -0.46865
- 69 MET 128 ARG 130 -0.72343
- 70 MET 128 ASP 131 -0.41321
- 71 VAL 129 ASP 131 -1.10307
- 72 ASP 131 GLU 133 -1.25048
- 73 ASP 131 ALA 134 -0.41274
- 74 ALA 132 ALA 134 -0.84811
- 75 ALA 132 ASN 135 -0.65459
- 76 GLU 133 ASN 135 -1.84801
- 77 ASN 135 GLU 137 -1.08427
- 78 ASN 135 ALA 138 -0.46456
- 79 ALA 136 ALA 138 -1.09592
- 80 ALA 136 ASP 139 -0.56842
- 81 GLU 137 ASP 139 -2.09867
- 82 GLU 137 ARG 140 -0.70908
- 83 ALA 138 ARG 140 -1.25195
- 84 ALA 138 LYS 141 -0.62062
- 85 ASP 139 LYS 141 -1.17161
- 86 ASP 139 PHE 142 -0.34925
- 87 ARG 140 PHE 142 -0.63762
- 88 ARG 140 GLU 143 -0.43317
- 89 LYS 141 GLU 143 -1.44333
- 90 LYS 141 GLU 144 -0.40350
- 91 PHE 142 GLU 144 -0.85598
- 92 PHE 142 LEU 145 -0.40643
- 93 GLU 143 LEU 145 -1.68754
- 94 GLU 143 VAL 146 -0.43243
- 95 GLU 144 VAL 146 -0.71464
- 96 GLU 144 GLN 147 -0.37572
- 97 LEU 145 GLN 147 -1.19824
- 98 LEU 145 THR 148 -0.37406
- 99 VAL 146 THR 148 -0.67815
-100 VAL 146 ARG 149 -0.42070
-101 GLN 147 ARG 149 -1.13238
-102 GLN 147 ASN 150 -0.44123
-103 THR 148 ASN 150 -0.89118
-104 THR 148 GLN 151 -0.32608
-105 ARG 149 GLN 151 -1.64029
-106 ARG 149 GLY 152 -0.55533
-107 ASN 150 GLY 152 -1.13259
-108 ASN 150 ASP 153 -0.35572
-109 GLN 151 ASP 153 -1.10259
-110 GLN 151 HIS 154 -0.55457
-111 GLY 152 HIS 154 -1.83384
-112 GLY 152 LEU 155 -0.76112
-113 ASP 153 LEU 155 -1.27434
-114 ASP 153 LEU 156 -0.54141
-115 HIS 154 LEU 156 -1.03801
-116 HIS 154 HIS 157 -0.52459
-117 LEU 155 HIS 157 -0.94582
-118 LEU 155 SER 158 -0.50008
-119 LEU 156 SER 158 -0.99242
-120 LEU 156 THR 159 -0.56639
-121 HIS 157 THR 159 -1.02455
-122 SER 158 LYS 161 -0.31510
-123 THR 159 LYS 161 -1.16281
-124 THR 159 GLN 162 -0.30433
-125 ARG 160 GLN 162 -0.52623
-126 LYS 161 VAL 163 -1.51679
-127 LYS 161 GLU 164 -0.41630
-128 GLN 162 GLU 164 -0.76111
-129 GLN 162 GLU 165 -0.31041
-130 VAL 163 GLU 165 -1.11623
-131 VAL 163 ALA 166 -0.46798
-132 GLU 164 ALA 166 -1.41861
-133 ALA 166 ASP 168 -1.04268
-134 ALA 166 LYS 169 -0.48454
-135 GLY 167 LYS 169 -0.72358
-136 PRO 171 ASP 173 -1.24233
-137 PRO 171 ASP 174 -0.63505
-138 ALA 172 ASP 174 -1.33145
-139 ALA 172 LYS 175 -0.45253
-140 ASP 173 LYS 175 -0.85023
-141 ASP 174 THR 176 -0.80119
-142 LYS 175 ALA 177 -0.79847
-143 LYS 175 ILE 178 -0.40399
-144 THR 176 ILE 178 -1.02741
-145 THR 176 GLU 179 -0.40849
-146 ALA 177 GLU 179 -1.00455
-147 ALA 177 SER 180 -0.55207
-148 ILE 178 SER 180 -1.41340
-149 ILE 178 ALA 181 -0.61736
-150 GLU 179 ALA 181 -1.01950
-151 GLU 179 LEU 182 -0.39538
-152 SER 180 LEU 182 -1.00442
-153 SER 180 THR 183 -0.40543
-154 ALA 181 THR 183 -1.10366
-155 ALA 181 ALA 184 -0.47876
-156 LEU 182 ALA 184 -1.13942
-157 LEU 182 LEU 185 -0.50665
-158 THR 183 LEU 185 -1.20313
-159 THR 183 GLU 186 -0.45037
-160 ALA 184 GLU 186 -1.10755
-161 ALA 184 THR 187 -0.55705
-162 LEU 185 THR 187 -1.29560
-163 LEU 185 ALA 188 -0.53922
-164 GLU 186 ALA 188 -1.06577
-165 GLU 186 LEU 189 -0.35183
-166 THR 187 LEU 189 -1.08350
-167 ALA 188 LYS 190 -0.72472
-168 ASP 193 ALA 195 -1.09130
-169 ASP 193 ALA 196 -0.41696
-170 LYS 194 ALA 196 -1.08350
-171 LYS 194 ILE 197 -0.57344
-172 ALA 195 ILE 197 -1.37731
-173 ALA 195 GLU 198 -0.80010
-174 ALA 196 GLU 198 -1.35730
-175 ALA 196 ALA 199 -0.39385
-176 ILE 197 ALA 199 -0.77117
-177 ILE 197 LYS 200 -0.37768
-178 GLU 198 LYS 200 -0.98125
-179 GLU 198 MET 201 -0.36375
-180 ALA 199 MET 201 -0.91176
-181 ALA 199 GLN 202 -0.44234
-182 LYS 200 GLN 202 -1.87327
-183 LYS 200 GLU 203 -0.59986
-184 MET 201 GLU 203 -1.16830
-185 MET 201 LEU 204 -0.52095
-186 GLN 202 LEU 204 -1.45184
-187 GLN 202 ALA 205 -0.69850
-188 GLU 203 ALA 205 -1.32640
-189 GLU 203 GLN 206 -0.38310
-190 LEU 204 GLN 206 -0.91012
-191 LEU 204 VAL 207 -0.36869
-192 ALA 205 VAL 207 -0.67283
-193 SER 208 LYS 210 -0.94853
-194 SER 208 LEU 211 -0.37026
-195 GLN 209 LEU 211 -0.82555
-196 GLN 209 MET 212 -0.34620
-197 LYS 210 MET 212 -1.20773
-198 LYS 210 GLU 213 -0.47055
-199 LEU 211 GLU 213 -1.24007
-200 LEU 211 ILE 214 -0.66481
-201 MET 212 ILE 214 -1.27146
-202 MET 212 ALA 215 -0.57338
-203 GLU 213 ALA 215 -0.95780
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 174 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 10 13 55 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 41 44 80 77
-antiparallel beta 6 49 52 70 67
-antiparallel beta 7 52 55 66 63
-antiparallel beta 8 95 100 114 109
- UNRES seq:
- beta 9 12 28 25
- beta 11 14 56 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 42 45 81 78
- beta 50 53 71 68
- beta 53 56 67 64
- beta 96 101 115 110
- helix 122 133
- helix 136 161
- helix 175 191
- helix 194 209
- helix 210 216
- roznica 0.391695806116855 1
- roznica 0.392294116859848 1
- roznica 0.392870771547668 1
- roznica 0.393424689012754 1
- roznica 0.393954808672861 1
- roznica 0.394460095965475 1
- roznica 0.394939547790166 1
- roznica 0.395392197856205 1
- roznica 0.395817121882394 1
- roznica 0.396213442556892 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 ILE 51
- 40 ILE 14 HIS 52
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 GLY 19 ALA 61
- 54 VAL 20 LYS 59
- 55 VAL 20 ARG 60
- 56 THR 23 ILE 25
- 57 ALA 26 ASN 28
- 58 LYS 27 THR 29
- 59 THR 30 PRO 32
- 60 ILE 31 ILE 91
- 61 ILE 31 ASP 92
- 62 PRO 32 ASP 90
- 63 PRO 32 ILE 91
- 64 THR 33 PHE 89
- 65 THR 33 ASP 90
- 66 LYS 34 THR 88
- 67 LYS 34 PHE 89
- 68 HIS 35 VAL 87
- 69 HIS 35 THR 88
- 70 SER 36 GLU 86
- 71 SER 36 VAL 87
- 72 GLN 37 GLU 86
- 73 VAL 38 ASN 218
- 74 PHE 39 PRO 83
- 75 PHE 39 GLN 84
- 76 PHE 39 ASN 218
- 77 PHE 39 ARG 219
- 78 PHE 39 LEU 220
- 79 SER 40 ALA 42
- 80 SER 40 ARG 80
- 81 SER 40 GLY 81
- 82 SER 40 MET 82
- 83 SER 40 PRO 83
- 84 SER 40 ARG 219
- 85 SER 40 LEU 220
- 86 THR 41 GLU 43
- 87 THR 41 ARG 80
- 88 THR 41 LEU 220
- 89 THR 41 LEU 221
- 90 ALA 42 PRO 79
- 91 ALA 42 ARG 80
- 92 GLU 43 ASN 45
- 93 GLU 43 PRO 79
- 94 GLU 43 ARG 80
- 95 ASP 44 GLN 46
- 96 ASP 44 PRO 77
- 97 ASP 44 ALA 78
- 98 ASP 44 PRO 79
- 99 ASN 45 SER 47
-100 ASN 45 PRO 77
-101 GLN 46 ALA 48
-102 SER 47 ASP 73
-103 SER 47 GLY 74
-104 ALA 48 ASN 71
-105 ALA 48 LEU 72
-106 ALA 48 ASP 73
-107 ALA 48 THR 223
-108 VAL 49 PHE 70
-109 VAL 49 ASN 71
-110 VAL 49 LEU 222
-111 VAL 49 THR 223
-112 SER 50 GLN 69
-113 SER 50 PHE 70
-114 ILE 51 GLY 68
-115 ILE 51 GLN 69
-116 HIS 52 SER 66
-117 HIS 52 LEU 67
-118 HIS 52 GLY 68
-119 HIS 52 GLN 69
-120 VAL 53 LYS 65
-121 VAL 53 SER 66
-122 VAL 53 LEU 67
-123 LEU 54 ASN 64
-124 LEU 54 LYS 65
-125 LEU 54 SER 66
-126 GLN 55 ASN 64
-127 GLY 56 ARG 58
-128 GLU 57 LYS 59
-129 ARG 58 ARG 60
-130 LYS 59 ALA 61
-131 ARG 60 ALA 62
-132 ARG 60 ASP 63
-133 ALA 61 ASP 63
-134 ALA 62 ASN 64
-135 LYS 65 LEU 67
-136 SER 66 GLY 68
-137 ILE 75 PRO 77
-138 ALA 78 ARG 80
-139 PRO 79 GLY 81
-140 ARG 80 MET 82
-141 GLY 81 PRO 83
-142 ILE 85 ALA 101
-143 ILE 85 LYS 102
-144 GLU 86 SER 100
-145 GLU 86 ALA 101
-146 VAL 87 VAL 99
-147 VAL 87 SER 100
-148 THR 88 HIS 98
-149 THR 88 VAL 99
-150 PHE 89 LEU 97
-151 PHE 89 HIS 98
-152 ASP 90 ILE 96
-153 ASP 90 LEU 97
-154 ILE 91 ALA 93
-155 ILE 91 ASP 94
-156 ILE 91 GLY 95
-157 ILE 91 ILE 96
-158 ILE 91 LEU 97
-159 ASP 92 ASP 94
-160 ASP 92 GLY 95
-161 ALA 93 GLY 95
-162 ASP 94 ILE 96
-163 GLY 95 LYS 115
-164 ILE 96 THR 113
-165 ILE 96 ILE 114
-166 ILE 96 LYS 115
-167 LEU 97 ILE 112
-168 LEU 97 THR 113
-169 HIS 98 LYS 111
-170 HIS 98 ILE 112
-171 HIS 98 THR 113
-172 VAL 99 GLN 110
-173 VAL 99 LYS 111
-174 SER 100 GLU 109
-175 SER 100 GLN 110
-176 ALA 101 LYS 108
-177 ALA 101 GLU 109
-178 LYS 102 LYS 104
-179 LYS 102 SER 106
-180 LYS 102 GLY 107
-181 LYS 102 LYS 108
-182 ASP 103 ASN 105
-183 ASP 103 SER 106
-184 LYS 104 SER 106
-185 ASN 105 GLY 107
-186 ILE 114 ALA 116
-187 ILE 114 SER 117
-188 LYS 115 SER 117
-189 ALA 116 SER 118
-190 LEU 120 GLU 122
-191 LEU 120 ASP 123
-192 LEU 120 GLU 124
-193 ASN 121 ASP 123
-194 ASN 121 GLU 124
-195 ASN 121 ILE 125
-196 GLU 122 GLU 124
-197 GLU 122 ILE 125
-198 ASP 123 ILE 125
-199 ASP 123 GLN 126
-200 ASP 123 LYS 127
-201 GLU 124 GLN 126
-202 GLU 124 LYS 127
-203 ILE 125 LYS 127
-204 ILE 125 MET 128
-205 GLN 126 MET 128
-206 GLN 126 VAL 129
-207 GLN 126 ARG 130
-208 LYS 127 VAL 129
-209 LYS 127 ARG 130
-210 LYS 127 ASP 131
-211 MET 128 ARG 130
-212 MET 128 ASP 131
-213 VAL 129 ASP 131
-214 VAL 129 ALA 132
-215 ARG 130 ALA 132
-216 ARG 130 GLU 133
-217 ASP 131 GLU 133
-218 ASP 131 ALA 134
-219 ASP 131 ASN 135
-220 ALA 132 ALA 134
-221 ALA 132 ASN 135
-222 GLU 133 ASN 135
-223 ALA 134 ALA 136
-224 ASN 135 GLU 137
-225 ASN 135 ALA 138
-226 ALA 136 ALA 138
-227 ALA 136 ASP 139
-228 GLU 137 ASP 139
-229 GLU 137 ARG 140
-230 GLU 137 LYS 141
-231 ALA 138 ARG 140
-232 ALA 138 LYS 141
-233 ALA 138 PHE 142
-234 ASP 139 LYS 141
-235 ASP 139 PHE 142
-236 ASP 139 GLU 143
-237 ARG 140 PHE 142
-238 ARG 140 GLU 143
-239 LYS 141 GLU 143
-240 LYS 141 GLU 144
-241 PHE 142 GLU 144
-242 PHE 142 LEU 145
-243 GLU 143 LEU 145
-244 GLU 143 VAL 146
-245 GLU 143 GLN 147
-246 GLU 144 VAL 146
-247 GLU 144 GLN 147
-248 LEU 145 GLN 147
-249 LEU 145 THR 148
-250 LEU 145 ARG 149
-251 VAL 146 THR 148
-252 VAL 146 ARG 149
-253 VAL 146 ASN 150
-254 GLN 147 ARG 149
-255 GLN 147 ASN 150
-256 THR 148 ASN 150
-257 THR 148 GLN 151
-258 ARG 149 GLN 151
-259 ARG 149 GLY 152
-260 ASN 150 GLY 152
-261 ASN 150 ASP 153
-262 GLN 151 ASP 153
-263 GLN 151 HIS 154
-264 GLN 151 LEU 155
-265 GLY 152 HIS 154
-266 GLY 152 LEU 155
-267 GLY 152 LEU 156
-268 ASP 153 LEU 155
-269 ASP 153 LEU 156
-270 ASP 153 HIS 157
-271 HIS 154 LEU 156
-272 HIS 154 HIS 157
-273 HIS 154 SER 158
-274 LEU 155 HIS 157
-275 LEU 155 SER 158
-276 LEU 155 THR 159
-277 LEU 156 SER 158
-278 LEU 156 THR 159
-279 HIS 157 THR 159
-280 HIS 157 ARG 160
-281 SER 158 ARG 160
-282 SER 158 LYS 161
-283 SER 158 GLN 162
-284 THR 159 LYS 161
-285 THR 159 GLN 162
-286 ARG 160 GLN 162
-287 ARG 160 VAL 163
-288 LYS 161 VAL 163
-289 LYS 161 GLU 164
-290 GLN 162 GLU 164
-291 GLN 162 GLU 165
-292 VAL 163 GLU 165
-293 VAL 163 ALA 166
-294 GLU 164 ALA 166
-295 GLU 165 GLY 167
-296 ALA 166 ASP 168
-297 ALA 166 LYS 169
-298 GLY 167 LYS 169
-299 ASP 168 LEU 170
-300 LEU 170 ALA 172
-301 LEU 170 ASP 173
-302 LEU 170 ASP 174
-303 PRO 171 ASP 173
-304 PRO 171 ASP 174
-305 PRO 171 LYS 175
-306 ALA 172 ASP 174
-307 ALA 172 LYS 175
-308 ASP 173 LYS 175
-309 ASP 173 THR 176
-310 ASP 174 THR 176
-311 ASP 174 ALA 177
-312 LYS 175 ALA 177
-313 LYS 175 ILE 178
-314 THR 176 ILE 178
-315 THR 176 GLU 179
-316 ALA 177 GLU 179
-317 ALA 177 SER 180
-318 ALA 177 ALA 181
-319 ILE 178 SER 180
-320 ILE 178 ALA 181
-321 ILE 178 LEU 182
-322 GLU 179 ALA 181
-323 GLU 179 LEU 182
-324 SER 180 LEU 182
-325 SER 180 THR 183
-326 ALA 181 THR 183
-327 ALA 181 ALA 184
-328 LEU 182 ALA 184
-329 LEU 182 LEU 185
-330 THR 183 LEU 185
-331 THR 183 GLU 186
-332 ALA 184 GLU 186
-333 ALA 184 THR 187
-334 ALA 184 ALA 188
-335 LEU 185 THR 187
-336 LEU 185 ALA 188
-337 GLU 186 ALA 188
-338 GLU 186 LEU 189
-339 THR 187 LEU 189
-340 THR 187 LYS 190
-341 ALA 188 LYS 190
-342 LEU 189 GLY 191
-343 GLY 191 ASP 193
-344 GLU 192 LYS 194
-345 ASP 193 ALA 195
-346 ASP 193 ALA 196
-347 LYS 194 ALA 196
-348 LYS 194 ILE 197
-349 LYS 194 GLU 198
-350 ALA 195 ILE 197
-351 ALA 195 GLU 198
-352 ALA 195 ALA 199
-353 ALA 196 GLU 198
-354 ALA 196 ALA 199
-355 ILE 197 ALA 199
-356 ILE 197 LYS 200
-357 GLU 198 LYS 200
-358 GLU 198 MET 201
-359 ALA 199 MET 201
-360 ALA 199 GLN 202
-361 LYS 200 GLN 202
-362 LYS 200 GLU 203
-363 LYS 200 LEU 204
-364 MET 201 GLU 203
-365 MET 201 LEU 204
-366 MET 201 ALA 205
-367 GLN 202 LEU 204
-368 GLN 202 ALA 205
-369 GLU 203 ALA 205
-370 GLU 203 GLN 206
-371 LEU 204 GLN 206
-372 LEU 204 VAL 207
-373 ALA 205 VAL 207
-374 ALA 205 SER 208
-375 GLN 206 SER 208
-376 VAL 207 GLN 209
-377 SER 208 LYS 210
-378 SER 208 LEU 211
-379 GLN 209 LEU 211
-380 GLN 209 MET 212
-381 LYS 210 MET 212
-382 LYS 210 GLU 213
-383 LYS 210 ILE 214
-384 LEU 211 GLU 213
-385 LEU 211 ILE 214
-386 LEU 211 ALA 215
-387 MET 212 ILE 214
-388 MET 212 ALA 215
-389 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -211.977817641972
- VDW energy between peptide-group centers: -383.109889326726
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.58388
- 2 VAL 7 ASN 28 -0.59953
- 3 VAL 7 THR 29 -0.59056
- 4 PRO 9 LYS 27 -0.37975
- 5 LEU 10 ALA 26 -0.46550
- 6 LEU 10 GLN 55 -0.48655
- 7 SER 11 ILE 25 -0.73443
- 8 SER 11 GLN 55 -0.92277
- 9 LEU 12 THR 23 -0.47912
- 10 LEU 12 LEU 24 -0.37703
- 11 LEU 12 LEU 54 -0.66302
- 12 GLY 13 MET 21 -0.31720
- 13 GLY 13 THR 22 -0.40763
- 14 GLY 13 VAL 53 -0.54941
- 15 ILE 14 MET 21 -0.41400
- 16 GLU 15 GLY 19 -0.48188
- 17 GLU 15 VAL 20 -0.78159
- 18 THR 16 GLY 18 -1.30794
- 19 THR 16 LEU 221 -0.32629
- 20 GLY 19 ARG 60 -0.67427
- 21 VAL 20 LYS 59 -0.45515
- 22 VAL 20 ARG 60 -0.61537
- 23 ALA 26 ASN 28 -0.53172
- 24 PRO 32 ILE 91 -0.34731
- 25 THR 33 ASP 90 -0.46199
- 26 LYS 34 THR 88 -0.31600
- 27 LYS 34 PHE 89 -0.43985
- 28 HIS 35 THR 88 -0.44523
- 29 SER 36 VAL 87 -0.44131
- 30 PHE 39 ARG 219 -0.89040
- 31 THR 41 ARG 80 -0.31791
- 32 THR 41 LEU 220 -0.31774
- 33 ALA 42 ARG 80 -0.34753
- 34 GLU 43 ASN 45 -0.63723
- 35 GLU 43 PRO 79 -0.84315
- 36 ASP 44 ALA 78 -0.30247
- 37 SER 47 ASP 73 -0.31946
- 38 SER 47 GLY 74 -0.37790
- 39 ALA 48 LEU 72 -0.43356
- 40 VAL 49 THR 223 -0.80427
- 41 SER 50 PHE 70 -0.67258
- 42 ILE 51 GLN 69 -0.84488
- 43 HIS 52 GLY 68 -0.63610
- 44 VAL 53 SER 66 -0.91039
- 45 LEU 54 ASN 64 -0.33659
- 46 LEU 54 LYS 65 -0.57146
- 47 GLN 55 ASN 64 -0.31560
- 48 ARG 60 ALA 62 -0.94801
- 49 ALA 61 ASP 63 -0.84414
- 50 ILE 85 ALA 101 -0.50359
- 51 ILE 85 LYS 102 -0.31933
- 52 GLU 86 ALA 101 -0.30829
- 53 PHE 89 HIS 98 -0.43678
- 54 ASP 90 LEU 97 -0.70361
- 55 ILE 91 GLY 95 -0.48814
- 56 ILE 91 ILE 96 -0.42792
- 57 ASP 92 ASP 94 -0.95351
- 58 ILE 96 ILE 114 -0.35425
- 59 LEU 97 THR 113 -0.51000
- 60 HIS 98 ILE 112 -0.54668
- 61 VAL 99 LYS 111 -0.49003
- 62 SER 100 GLU 109 -0.42127
- 63 SER 100 GLN 110 -0.52797
- 64 ALA 101 LYS 108 -0.34004
- 65 ALA 101 GLU 109 -0.30691
- 66 LYS 102 GLY 107 -0.54642
- 67 ASP 103 ASN 105 -0.72573
- 68 LYS 115 SER 117 -0.88797
- 69 LEU 120 GLU 124 -0.45889
- 70 ASN 121 ASP 123 -1.10718
- 71 ASN 121 GLU 124 -0.72460
- 72 GLU 122 GLU 124 -1.83074
- 73 GLU 122 ILE 125 -0.55017
- 74 ASP 123 ILE 125 -0.94470
- 75 ASP 123 GLN 126 -0.41191
- 76 GLU 124 GLN 126 -1.25157
- 77 GLU 124 LYS 127 -0.65560
- 78 ILE 125 LYS 127 -1.77435
- 79 ILE 125 MET 128 -0.42561
- 80 GLN 126 MET 128 -1.36093
- 81 GLN 126 VAL 129 -0.68531
- 82 LYS 127 VAL 129 -1.32515
- 83 LYS 127 ARG 130 -0.45675
- 84 MET 128 ARG 130 -0.71012
- 85 MET 128 ASP 131 -0.41142
- 86 VAL 129 ASP 131 -1.10826
- 87 ASP 131 GLU 133 -1.19716
- 88 ASP 131 ALA 134 -0.40244
- 89 ALA 132 ALA 134 -0.82946
- 90 ALA 132 ASN 135 -0.67317
- 91 GLU 133 ASN 135 -1.96549
- 92 ASN 135 GLU 137 -1.05568
- 93 ASN 135 ALA 138 -0.45875
- 94 ALA 136 ALA 138 -1.08820
- 95 ALA 136 ASP 139 -0.57038
- 96 GLU 137 ASP 139 -2.16793
- 97 GLU 137 ARG 140 -0.72139
- 98 ALA 138 ARG 140 -1.24117
- 99 ALA 138 LYS 141 -0.62689
-100 ASP 139 LYS 141 -1.17847
-101 ASP 139 PHE 142 -0.34374
-102 ARG 140 PHE 142 -0.63096
-103 ARG 140 GLU 143 -0.42767
-104 LYS 141 GLU 143 -1.41225
-105 LYS 141 GLU 144 -0.40385
-106 PHE 142 GLU 144 -0.86121
-107 PHE 142 LEU 145 -0.40865
-108 GLU 143 LEU 145 -1.76183
-109 GLU 143 VAL 146 -0.43797
-110 GLU 144 VAL 146 -0.69955
-111 GLU 144 GLN 147 -0.37698
-112 LEU 145 GLN 147 -1.21228
-113 LEU 145 THR 148 -0.36709
-114 VAL 146 THR 148 -0.67157
-115 VAL 146 ARG 149 -0.41244
-116 GLN 147 ARG 149 -1.09492
-117 GLN 147 ASN 150 -0.43400
-118 THR 148 ASN 150 -0.88492
-119 THR 148 GLN 151 -0.32349
-120 ARG 149 GLN 151 -1.71591
-121 ARG 149 GLY 152 -0.56859
-122 ASN 150 GLY 152 -1.12529
-123 ASN 150 ASP 153 -0.35255
-124 GLN 151 ASP 153 -1.09495
-125 GLN 151 HIS 154 -0.55172
-126 GLY 152 HIS 154 -1.84637
-127 GLY 152 LEU 155 -0.76353
-128 ASP 153 LEU 155 -1.28017
-129 ASP 153 LEU 156 -0.54467
-130 HIS 154 LEU 156 -1.03781
-131 HIS 154 HIS 157 -0.52413
-132 LEU 155 HIS 157 -0.94786
-133 LEU 155 SER 158 -0.49762
-134 LEU 156 SER 158 -0.98845
-135 LEU 156 THR 159 -0.56960
-136 HIS 157 THR 159 -1.02149
-137 SER 158 LYS 161 -0.30745
-138 THR 159 LYS 161 -1.14074
-139 THR 159 GLN 162 -0.30679
-140 ARG 160 GLN 162 -0.52489
-141 LYS 161 VAL 163 -1.59435
-142 LYS 161 GLU 164 -0.41979
-143 GLN 162 GLU 164 -0.71638
-144 GLN 162 GLU 165 -0.30286
-145 VAL 163 GLU 165 -1.09516
-146 VAL 163 ALA 166 -0.46441
-147 GLU 164 ALA 166 -1.43460
-148 ALA 166 ASP 168 -1.04939
-149 ALA 166 LYS 169 -0.49216
-150 GLY 167 LYS 169 -0.72836
-151 PRO 171 ASP 173 -1.24536
-152 PRO 171 ASP 174 -0.63881
-153 ALA 172 ASP 174 -1.33771
-154 ALA 172 LYS 175 -0.45216
-155 ASP 173 LYS 175 -0.84754
-156 ASP 174 THR 176 -0.79763
-157 LYS 175 ALA 177 -0.79968
-158 LYS 175 ILE 178 -0.40604
-159 THR 176 ILE 178 -1.03711
-160 THR 176 GLU 179 -0.41087
-161 ALA 177 GLU 179 -1.00615
-162 ALA 177 SER 180 -0.55497
-163 ILE 178 SER 180 -1.42305
-164 ILE 178 ALA 181 -0.61590
-165 GLU 179 ALA 181 -1.01875
-166 GLU 179 LEU 182 -0.39492
-167 SER 180 LEU 182 -1.00234
-168 SER 180 THR 183 -0.40606
-169 ALA 181 THR 183 -1.11500
-170 ALA 181 ALA 184 -0.48112
-171 LEU 182 ALA 184 -1.14416
-172 LEU 182 LEU 185 -0.50714
-173 THR 183 LEU 185 -1.20275
-174 THR 183 GLU 186 -0.45325
-175 ALA 184 GLU 186 -1.12214
-176 ALA 184 THR 187 -0.56207
-177 LEU 185 THR 187 -1.30384
-178 LEU 185 ALA 188 -0.54258
-179 GLU 186 ALA 188 -1.06938
-180 GLU 186 LEU 189 -0.35191
-181 THR 187 LEU 189 -1.07985
-182 ALA 188 LYS 190 -0.72687
-183 ASP 193 ALA 195 -1.08621
-184 ASP 193 ALA 196 -0.41533
-185 LYS 194 ALA 196 -1.07865
-186 LYS 194 ILE 197 -0.57225
-187 ALA 195 ILE 197 -1.38463
-188 ALA 195 GLU 198 -0.81043
-189 ALA 196 GLU 198 -1.36779
-190 ALA 196 ALA 199 -0.40056
-191 ILE 197 ALA 199 -0.78376
-192 ILE 197 LYS 200 -0.37490
-193 GLU 198 LYS 200 -0.95283
-194 GLU 198 MET 201 -0.35800
-195 ALA 199 MET 201 -0.91653
-196 ALA 199 GLN 202 -0.43742
-197 LYS 200 GLN 202 -1.88663
-198 LYS 200 GLU 203 -0.60441
-199 MET 201 GLU 203 -1.18521
-200 MET 201 LEU 204 -0.52576
-201 GLN 202 LEU 204 -1.46224
-202 GLN 202 ALA 205 -0.70038
-203 GLU 203 ALA 205 -1.32633
-204 GLU 203 GLN 206 -0.38327
-205 LEU 204 GLN 206 -0.91308
-206 LEU 204 VAL 207 -0.36612
-207 ALA 205 VAL 207 -0.66968
-208 SER 208 LYS 210 -0.95232
-209 SER 208 LEU 211 -0.37167
-210 GLN 209 LEU 211 -0.82979
-211 GLN 209 MET 212 -0.34676
-212 LYS 210 MET 212 -1.20025
-213 LYS 210 GLU 213 -0.47126
-214 LEU 211 GLU 213 -1.24928
-215 LEU 211 ILE 214 -0.67301
-216 MET 212 ILE 214 -1.27950
-217 MET 212 ALA 215 -0.57766
-218 GLU 213 ALA 215 -0.96023
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.58388
- 2 VAL 7 ASN 28 -0.59953
- 3 PRO 9 LYS 27 -0.37975
- 4 LEU 10 ALA 26 -0.46550
- 5 SER 11 ILE 25 -0.73443
- 6 SER 11 GLN 55 -0.92277
- 7 LEU 12 THR 23 -0.47912
- 8 LEU 12 LEU 54 -0.66302
- 9 GLY 13 THR 22 -0.40763
- 10 GLY 13 VAL 53 -0.54941
- 11 ILE 14 MET 21 -0.41400
- 12 GLU 15 VAL 20 -0.78159
- 13 THR 16 GLY 18 -1.30794
- 14 THR 16 LEU 221 -0.32629
- 15 GLY 19 ARG 60 -0.67427
- 16 VAL 20 LYS 59 -0.45515
- 17 ALA 26 ASN 28 -0.53172
- 18 PRO 32 ILE 91 -0.34731
- 19 THR 33 ASP 90 -0.46199
- 20 LYS 34 PHE 89 -0.43985
- 21 HIS 35 THR 88 -0.44523
- 22 SER 36 VAL 87 -0.44131
- 23 PHE 39 ARG 219 -0.89040
- 24 THR 41 LEU 220 -0.31774
- 25 ALA 42 ARG 80 -0.34753
- 26 GLU 43 ASN 45 -0.63723
- 27 GLU 43 PRO 79 -0.84315
- 28 ASP 44 ALA 78 -0.30247
- 29 SER 47 GLY 74 -0.37790
- 30 ALA 48 LEU 72 -0.43356
- 31 VAL 49 THR 223 -0.80427
- 32 SER 50 PHE 70 -0.67258
- 33 ILE 51 GLN 69 -0.84488
- 34 HIS 52 GLY 68 -0.63610
- 35 VAL 53 SER 66 -0.91039
- 36 LEU 54 LYS 65 -0.57146
- 37 GLN 55 ASN 64 -0.31560
- 38 ARG 60 ALA 62 -0.94801
- 39 ALA 61 ASP 63 -0.84414
- 40 ILE 85 ALA 101 -0.50359
- 41 PHE 89 HIS 98 -0.43678
- 42 ASP 90 LEU 97 -0.70361
- 43 ILE 91 GLY 95 -0.48814
- 44 ASP 92 ASP 94 -0.95351
- 45 ILE 96 ILE 114 -0.35425
- 46 LEU 97 THR 113 -0.51000
- 47 HIS 98 ILE 112 -0.54668
- 48 VAL 99 LYS 111 -0.49003
- 49 SER 100 GLN 110 -0.52797
- 50 ALA 101 LYS 108 -0.34004
- 51 LYS 102 GLY 107 -0.54642
- 52 ASP 103 ASN 105 -0.72573
- 53 LYS 115 SER 117 -0.88797
- 54 LEU 120 GLU 124 -0.45889
- 55 ASN 121 ASP 123 -1.10718
- 56 ASN 121 GLU 124 -0.72460
- 57 GLU 122 GLU 124 -1.83074
- 58 GLU 122 ILE 125 -0.55017
- 59 ASP 123 ILE 125 -0.94470
- 60 ASP 123 GLN 126 -0.41191
- 61 GLU 124 GLN 126 -1.25157
- 62 GLU 124 LYS 127 -0.65560
- 63 ILE 125 LYS 127 -1.77435
- 64 ILE 125 MET 128 -0.42561
- 65 GLN 126 MET 128 -1.36093
- 66 GLN 126 VAL 129 -0.68531
- 67 LYS 127 VAL 129 -1.32515
- 68 LYS 127 ARG 130 -0.45675
- 69 MET 128 ARG 130 -0.71012
- 70 MET 128 ASP 131 -0.41142
- 71 VAL 129 ASP 131 -1.10826
- 72 ASP 131 GLU 133 -1.19716
- 73 ASP 131 ALA 134 -0.40244
- 74 ALA 132 ALA 134 -0.82946
- 75 ALA 132 ASN 135 -0.67317
- 76 GLU 133 ASN 135 -1.96549
- 77 ASN 135 GLU 137 -1.05568
- 78 ASN 135 ALA 138 -0.45875
- 79 ALA 136 ALA 138 -1.08820
- 80 ALA 136 ASP 139 -0.57038
- 81 GLU 137 ASP 139 -2.16793
- 82 GLU 137 ARG 140 -0.72139
- 83 ALA 138 ARG 140 -1.24117
- 84 ALA 138 LYS 141 -0.62689
- 85 ASP 139 LYS 141 -1.17847
- 86 ASP 139 PHE 142 -0.34374
- 87 ARG 140 PHE 142 -0.63096
- 88 ARG 140 GLU 143 -0.42767
- 89 LYS 141 GLU 143 -1.41225
- 90 LYS 141 GLU 144 -0.40385
- 91 PHE 142 GLU 144 -0.86121
- 92 PHE 142 LEU 145 -0.40865
- 93 GLU 143 LEU 145 -1.76183
- 94 GLU 143 VAL 146 -0.43797
- 95 GLU 144 VAL 146 -0.69955
- 96 GLU 144 GLN 147 -0.37698
- 97 LEU 145 GLN 147 -1.21228
- 98 LEU 145 THR 148 -0.36709
- 99 VAL 146 THR 148 -0.67157
-100 VAL 146 ARG 149 -0.41244
-101 GLN 147 ARG 149 -1.09492
-102 GLN 147 ASN 150 -0.43400
-103 THR 148 ASN 150 -0.88492
-104 THR 148 GLN 151 -0.32349
-105 ARG 149 GLN 151 -1.71591
-106 ARG 149 GLY 152 -0.56859
-107 ASN 150 GLY 152 -1.12529
-108 ASN 150 ASP 153 -0.35255
-109 GLN 151 ASP 153 -1.09495
-110 GLN 151 HIS 154 -0.55172
-111 GLY 152 HIS 154 -1.84637
-112 GLY 152 LEU 155 -0.76353
-113 ASP 153 LEU 155 -1.28017
-114 ASP 153 LEU 156 -0.54467
-115 HIS 154 LEU 156 -1.03781
-116 HIS 154 HIS 157 -0.52413
-117 LEU 155 HIS 157 -0.94786
-118 LEU 155 SER 158 -0.49762
-119 LEU 156 SER 158 -0.98845
-120 LEU 156 THR 159 -0.56960
-121 HIS 157 THR 159 -1.02149
-122 SER 158 LYS 161 -0.30745
-123 THR 159 LYS 161 -1.14074
-124 THR 159 GLN 162 -0.30679
-125 ARG 160 GLN 162 -0.52489
-126 LYS 161 VAL 163 -1.59435
-127 LYS 161 GLU 164 -0.41979
-128 GLN 162 GLU 164 -0.71638
-129 GLN 162 GLU 165 -0.30286
-130 VAL 163 GLU 165 -1.09516
-131 VAL 163 ALA 166 -0.46441
-132 GLU 164 ALA 166 -1.43460
-133 ALA 166 ASP 168 -1.04939
-134 ALA 166 LYS 169 -0.49216
-135 GLY 167 LYS 169 -0.72836
-136 PRO 171 ASP 173 -1.24536
-137 PRO 171 ASP 174 -0.63881
-138 ALA 172 ASP 174 -1.33771
-139 ALA 172 LYS 175 -0.45216
-140 ASP 173 LYS 175 -0.84754
-141 ASP 174 THR 176 -0.79763
-142 LYS 175 ALA 177 -0.79968
-143 LYS 175 ILE 178 -0.40604
-144 THR 176 ILE 178 -1.03711
-145 THR 176 GLU 179 -0.41087
-146 ALA 177 GLU 179 -1.00615
-147 ALA 177 SER 180 -0.55497
-148 ILE 178 SER 180 -1.42305
-149 ILE 178 ALA 181 -0.61590
-150 GLU 179 ALA 181 -1.01875
-151 GLU 179 LEU 182 -0.39492
-152 SER 180 LEU 182 -1.00234
-153 SER 180 THR 183 -0.40606
-154 ALA 181 THR 183 -1.11500
-155 ALA 181 ALA 184 -0.48112
-156 LEU 182 ALA 184 -1.14416
-157 LEU 182 LEU 185 -0.50714
-158 THR 183 LEU 185 -1.20275
-159 THR 183 GLU 186 -0.45325
-160 ALA 184 GLU 186 -1.12214
-161 ALA 184 THR 187 -0.56207
-162 LEU 185 THR 187 -1.30384
-163 LEU 185 ALA 188 -0.54258
-164 GLU 186 ALA 188 -1.06938
-165 GLU 186 LEU 189 -0.35191
-166 THR 187 LEU 189 -1.07985
-167 ALA 188 LYS 190 -0.72687
-168 ASP 193 ALA 195 -1.08621
-169 ASP 193 ALA 196 -0.41533
-170 LYS 194 ALA 196 -1.07865
-171 LYS 194 ILE 197 -0.57225
-172 ALA 195 ILE 197 -1.38463
-173 ALA 195 GLU 198 -0.81043
-174 ALA 196 GLU 198 -1.36779
-175 ALA 196 ALA 199 -0.40056
-176 ILE 197 ALA 199 -0.78376
-177 ILE 197 LYS 200 -0.37490
-178 GLU 198 LYS 200 -0.95283
-179 GLU 198 MET 201 -0.35800
-180 ALA 199 MET 201 -0.91653
-181 ALA 199 GLN 202 -0.43742
-182 LYS 200 GLN 202 -1.88663
-183 LYS 200 GLU 203 -0.60441
-184 MET 201 GLU 203 -1.18521
-185 MET 201 LEU 204 -0.52576
-186 GLN 202 LEU 204 -1.46224
-187 GLN 202 ALA 205 -0.70038
-188 GLU 203 ALA 205 -1.32633
-189 GLU 203 GLN 206 -0.38327
-190 LEU 204 GLN 206 -0.91308
-191 LEU 204 VAL 207 -0.36612
-192 ALA 205 VAL 207 -0.66968
-193 SER 208 LYS 210 -0.95232
-194 SER 208 LEU 211 -0.37167
-195 GLN 209 LEU 211 -0.82979
-196 GLN 209 MET 212 -0.34676
-197 LYS 210 MET 212 -1.20025
-198 LYS 210 GLU 213 -0.47126
-199 LEU 211 GLU 213 -1.24928
-200 LEU 211 ILE 214 -0.67301
-201 MET 212 ILE 214 -1.27950
-202 MET 212 ALA 215 -0.57766
-203 GLU 213 ALA 215 -0.96023
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 174 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 10 13 55 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 41 44 80 77
-antiparallel beta 6 49 52 70 67
-antiparallel beta 7 52 55 66 63
-antiparallel beta 8 95 100 114 109
- UNRES seq:
- beta 9 12 28 25
- beta 11 14 56 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 42 45 81 78
- beta 50 53 71 68
- beta 53 56 67 64
- beta 96 101 115 110
- helix 122 133
- helix 136 161
- helix 175 191
- helix 194 209
- helix 210 216
- roznica 0.396580186564564 1
- roznica 0.396916732271856 1
- roznica 0.397222369702775 1
- roznica 0.397496452057442 1
- roznica 0.397738398646698 1
- roznica 0.397947697374408 1
- roznica 0.398123906825509 1
- roznica 0.398266658081128 1
- roznica 0.398375656366600 1
-Velocities reset to random values, time 5.00
-Momenta zeroed out, time 5.00
- roznica 0.398446334030061 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 ILE 51
- 40 ILE 14 HIS 52
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 GLY 19 ALA 61
- 54 VAL 20 LYS 59
- 55 VAL 20 ARG 60
- 56 THR 23 ILE 25
- 57 ALA 26 ASN 28
- 58 LYS 27 THR 29
- 59 THR 30 PRO 32
- 60 ILE 31 ILE 91
- 61 ILE 31 ASP 92
- 62 PRO 32 ASP 90
- 63 PRO 32 ILE 91
- 64 THR 33 PHE 89
- 65 THR 33 ASP 90
- 66 LYS 34 THR 88
- 67 LYS 34 PHE 89
- 68 HIS 35 VAL 87
- 69 HIS 35 THR 88
- 70 SER 36 GLU 86
- 71 SER 36 VAL 87
- 72 GLN 37 GLU 86
- 73 VAL 38 GLN 84
- 74 VAL 38 ASN 218
- 75 PHE 39 PRO 83
- 76 PHE 39 GLN 84
- 77 PHE 39 ASN 218
- 78 PHE 39 ARG 219
- 79 PHE 39 LEU 220
- 80 SER 40 ALA 42
- 81 SER 40 ARG 80
- 82 SER 40 GLY 81
- 83 SER 40 MET 82
- 84 SER 40 PRO 83
- 85 SER 40 ARG 219
- 86 SER 40 LEU 220
- 87 THR 41 ARG 80
- 88 THR 41 LEU 220
- 89 THR 41 LEU 221
- 90 ALA 42 PRO 79
- 91 ALA 42 ARG 80
- 92 GLU 43 ASN 45
- 93 GLU 43 PRO 79
- 94 GLU 43 ARG 80
- 95 ASP 44 GLN 46
- 96 ASP 44 PRO 77
- 97 ASP 44 ALA 78
- 98 ASP 44 PRO 79
- 99 ASN 45 SER 47
-100 ASN 45 PRO 77
-101 GLN 46 ALA 48
-102 SER 47 ASP 73
-103 SER 47 GLY 74
-104 ALA 48 ASN 71
-105 ALA 48 LEU 72
-106 ALA 48 ASP 73
-107 ALA 48 THR 223
-108 VAL 49 PHE 70
-109 VAL 49 ASN 71
-110 VAL 49 LEU 222
-111 VAL 49 THR 223
-112 SER 50 GLN 69
-113 SER 50 PHE 70
-114 ILE 51 GLY 68
-115 ILE 51 GLN 69
-116 HIS 52 SER 66
-117 HIS 52 LEU 67
-118 HIS 52 GLY 68
-119 HIS 52 GLN 69
-120 VAL 53 LYS 65
-121 VAL 53 SER 66
-122 VAL 53 LEU 67
-123 LEU 54 ASN 64
-124 LEU 54 LYS 65
-125 LEU 54 SER 66
-126 GLN 55 ASN 64
-127 GLY 56 ARG 58
-128 GLU 57 LYS 59
-129 ARG 58 ARG 60
-130 LYS 59 ALA 61
-131 ARG 60 ALA 62
-132 ARG 60 ASP 63
-133 ALA 61 ASP 63
-134 ALA 62 ASN 64
-135 LYS 65 LEU 67
-136 SER 66 GLY 68
-137 ILE 75 PRO 77
-138 ALA 78 ARG 80
-139 PRO 79 GLY 81
-140 ARG 80 MET 82
-141 GLY 81 PRO 83
-142 ILE 85 ALA 101
-143 ILE 85 LYS 102
-144 GLU 86 SER 100
-145 GLU 86 ALA 101
-146 VAL 87 VAL 99
-147 VAL 87 SER 100
-148 THR 88 HIS 98
-149 THR 88 VAL 99
-150 PHE 89 LEU 97
-151 PHE 89 HIS 98
-152 ASP 90 ILE 96
-153 ASP 90 LEU 97
-154 ILE 91 ALA 93
-155 ILE 91 ASP 94
-156 ILE 91 GLY 95
-157 ILE 91 ILE 96
-158 ILE 91 LEU 97
-159 ASP 92 ASP 94
-160 ASP 92 GLY 95
-161 ALA 93 GLY 95
-162 ASP 94 ILE 96
-163 GLY 95 LYS 115
-164 ILE 96 THR 113
-165 ILE 96 ILE 114
-166 ILE 96 LYS 115
-167 LEU 97 ILE 112
-168 LEU 97 THR 113
-169 HIS 98 LYS 111
-170 HIS 98 ILE 112
-171 HIS 98 THR 113
-172 VAL 99 GLN 110
-173 VAL 99 LYS 111
-174 SER 100 GLU 109
-175 SER 100 GLN 110
-176 ALA 101 LYS 108
-177 ALA 101 GLU 109
-178 LYS 102 LYS 104
-179 LYS 102 SER 106
-180 LYS 102 GLY 107
-181 LYS 102 LYS 108
-182 ASP 103 ASN 105
-183 ASP 103 SER 106
-184 LYS 104 SER 106
-185 ASN 105 GLY 107
-186 ILE 114 ALA 116
-187 ILE 114 SER 117
-188 LYS 115 SER 117
-189 ALA 116 SER 118
-190 LEU 120 GLU 122
-191 LEU 120 ASP 123
-192 LEU 120 GLU 124
-193 ASN 121 ASP 123
-194 ASN 121 GLU 124
-195 ASN 121 ILE 125
-196 GLU 122 GLU 124
-197 GLU 122 ILE 125
-198 ASP 123 ILE 125
-199 ASP 123 GLN 126
-200 ASP 123 LYS 127
-201 GLU 124 GLN 126
-202 GLU 124 LYS 127
-203 ILE 125 LYS 127
-204 ILE 125 MET 128
-205 GLN 126 MET 128
-206 GLN 126 VAL 129
-207 GLN 126 ARG 130
-208 LYS 127 VAL 129
-209 LYS 127 ARG 130
-210 LYS 127 ASP 131
-211 MET 128 ARG 130
-212 MET 128 ASP 131
-213 VAL 129 ASP 131
-214 VAL 129 ALA 132
-215 ARG 130 ALA 132
-216 ARG 130 GLU 133
-217 ASP 131 GLU 133
-218 ASP 131 ALA 134
-219 ASP 131 ASN 135
-220 ALA 132 ALA 134
-221 ALA 132 ASN 135
-222 GLU 133 ASN 135
-223 ALA 134 ALA 136
-224 ASN 135 GLU 137
-225 ASN 135 ALA 138
-226 ALA 136 ALA 138
-227 ALA 136 ASP 139
-228 GLU 137 ASP 139
-229 GLU 137 ARG 140
-230 GLU 137 LYS 141
-231 ALA 138 ARG 140
-232 ALA 138 LYS 141
-233 ALA 138 PHE 142
-234 ASP 139 LYS 141
-235 ASP 139 PHE 142
-236 ASP 139 GLU 143
-237 ARG 140 PHE 142
-238 ARG 140 GLU 143
-239 LYS 141 GLU 143
-240 LYS 141 GLU 144
-241 PHE 142 GLU 144
-242 PHE 142 LEU 145
-243 GLU 143 LEU 145
-244 GLU 143 VAL 146
-245 GLU 143 GLN 147
-246 GLU 144 VAL 146
-247 GLU 144 GLN 147
-248 LEU 145 GLN 147
-249 LEU 145 THR 148
-250 LEU 145 ARG 149
-251 VAL 146 THR 148
-252 VAL 146 ARG 149
-253 VAL 146 ASN 150
-254 GLN 147 ARG 149
-255 GLN 147 ASN 150
-256 THR 148 ASN 150
-257 THR 148 GLN 151
-258 ARG 149 GLN 151
-259 ARG 149 GLY 152
-260 ASN 150 GLY 152
-261 ASN 150 ASP 153
-262 GLN 151 ASP 153
-263 GLN 151 HIS 154
-264 GLN 151 LEU 155
-265 GLY 152 HIS 154
-266 GLY 152 LEU 155
-267 GLY 152 LEU 156
-268 ASP 153 LEU 155
-269 ASP 153 LEU 156
-270 ASP 153 HIS 157
-271 HIS 154 LEU 156
-272 HIS 154 HIS 157
-273 HIS 154 SER 158
-274 LEU 155 HIS 157
-275 LEU 155 SER 158
-276 LEU 155 THR 159
-277 LEU 156 SER 158
-278 LEU 156 THR 159
-279 HIS 157 THR 159
-280 HIS 157 ARG 160
-281 SER 158 ARG 160
-282 SER 158 LYS 161
-283 SER 158 GLN 162
-284 THR 159 LYS 161
-285 THR 159 GLN 162
-286 ARG 160 GLN 162
-287 ARG 160 VAL 163
-288 LYS 161 VAL 163
-289 LYS 161 GLU 164
-290 GLN 162 GLU 164
-291 GLN 162 GLU 165
-292 VAL 163 GLU 165
-293 VAL 163 ALA 166
-294 GLU 164 ALA 166
-295 GLU 165 GLY 167
-296 ALA 166 ASP 168
-297 ALA 166 LYS 169
-298 GLY 167 LYS 169
-299 ASP 168 LEU 170
-300 LEU 170 ALA 172
-301 LEU 170 ASP 173
-302 LEU 170 ASP 174
-303 PRO 171 ASP 173
-304 PRO 171 ASP 174
-305 PRO 171 LYS 175
-306 ALA 172 ASP 174
-307 ALA 172 LYS 175
-308 ASP 173 LYS 175
-309 ASP 173 THR 176
-310 ASP 174 THR 176
-311 ASP 174 ALA 177
-312 LYS 175 ALA 177
-313 LYS 175 ILE 178
-314 THR 176 ILE 178
-315 THR 176 GLU 179
-316 ALA 177 GLU 179
-317 ALA 177 SER 180
-318 ALA 177 ALA 181
-319 ILE 178 SER 180
-320 ILE 178 ALA 181
-321 ILE 178 LEU 182
-322 GLU 179 ALA 181
-323 GLU 179 LEU 182
-324 SER 180 LEU 182
-325 SER 180 THR 183
-326 ALA 181 THR 183
-327 ALA 181 ALA 184
-328 LEU 182 ALA 184
-329 LEU 182 LEU 185
-330 THR 183 LEU 185
-331 THR 183 GLU 186
-332 ALA 184 GLU 186
-333 ALA 184 THR 187
-334 ALA 184 ALA 188
-335 LEU 185 THR 187
-336 LEU 185 ALA 188
-337 GLU 186 ALA 188
-338 GLU 186 LEU 189
-339 THR 187 LEU 189
-340 THR 187 LYS 190
-341 ALA 188 LYS 190
-342 LEU 189 GLY 191
-343 GLY 191 ASP 193
-344 GLU 192 LYS 194
-345 ASP 193 ALA 195
-346 ASP 193 ALA 196
-347 LYS 194 ALA 196
-348 LYS 194 ILE 197
-349 LYS 194 GLU 198
-350 ALA 195 ILE 197
-351 ALA 195 GLU 198
-352 ALA 195 ALA 199
-353 ALA 196 GLU 198
-354 ALA 196 ALA 199
-355 ILE 197 ALA 199
-356 ILE 197 LYS 200
-357 GLU 198 LYS 200
-358 GLU 198 MET 201
-359 ALA 199 MET 201
-360 ALA 199 GLN 202
-361 LYS 200 GLN 202
-362 LYS 200 GLU 203
-363 LYS 200 LEU 204
-364 MET 201 GLU 203
-365 MET 201 LEU 204
-366 MET 201 ALA 205
-367 GLN 202 LEU 204
-368 GLN 202 ALA 205
-369 GLU 203 ALA 205
-370 GLU 203 GLN 206
-371 LEU 204 GLN 206
-372 LEU 204 VAL 207
-373 ALA 205 VAL 207
-374 ALA 205 SER 208
-375 GLN 206 SER 208
-376 VAL 207 GLN 209
-377 SER 208 LYS 210
-378 SER 208 LEU 211
-379 GLN 209 LEU 211
-380 GLN 209 MET 212
-381 LYS 210 MET 212
-382 LYS 210 GLU 213
-383 LYS 210 ILE 214
-384 LEU 211 GLU 213
-385 LEU 211 ILE 214
-386 LEU 211 ALA 215
-387 MET 212 ILE 214
-388 MET 212 ALA 215
-389 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -212.171460571083
- VDW energy between peptide-group centers: -381.831007021835
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.57590
- 2 VAL 7 ASN 28 -0.59096
- 3 VAL 7 THR 29 -0.58653
- 4 PRO 9 LYS 27 -0.37655
- 5 LEU 10 ALA 26 -0.46839
- 6 LEU 10 GLN 55 -0.48657
- 7 SER 11 ILE 25 -0.72940
- 8 SER 11 GLN 55 -0.92110
- 9 LEU 12 THR 23 -0.47824
- 10 LEU 12 LEU 24 -0.37982
- 11 LEU 12 LEU 54 -0.66957
- 12 GLY 13 MET 21 -0.32372
- 13 GLY 13 THR 22 -0.41509
- 14 GLY 13 VAL 53 -0.55176
- 15 ILE 14 MET 21 -0.41329
- 16 GLU 15 GLY 19 -0.48044
- 17 GLU 15 VAL 20 -0.78216
- 18 THR 16 GLY 18 -1.29829
- 19 THR 16 LEU 221 -0.32647
- 20 GLY 19 ARG 60 -0.67369
- 21 VAL 20 LYS 59 -0.45574
- 22 VAL 20 ARG 60 -0.61022
- 23 ALA 26 ASN 28 -0.53261
- 24 PRO 32 ILE 91 -0.34667
- 25 THR 33 ASP 90 -0.46023
- 26 LYS 34 THR 88 -0.31261
- 27 LYS 34 PHE 89 -0.43643
- 28 HIS 35 THR 88 -0.44498
- 29 SER 36 VAL 87 -0.44504
- 30 PHE 39 ARG 219 -0.88527
- 31 THR 41 ARG 80 -0.31809
- 32 THR 41 LEU 220 -0.32853
- 33 ALA 42 ARG 80 -0.35035
- 34 GLU 43 ASN 45 -0.64535
- 35 GLU 43 PRO 79 -0.85066
- 36 ASP 44 ALA 78 -0.30371
- 37 SER 47 ASP 73 -0.31946
- 38 SER 47 GLY 74 -0.37897
- 39 ALA 48 LEU 72 -0.43899
- 40 VAL 49 THR 223 -0.80534
- 41 SER 50 PHE 70 -0.67539
- 42 ILE 51 GLN 69 -0.84384
- 43 HIS 52 GLY 68 -0.63053
- 44 VAL 53 SER 66 -0.89930
- 45 LEU 54 ASN 64 -0.33375
- 46 LEU 54 LYS 65 -0.56733
- 47 GLN 55 ASN 64 -0.31624
- 48 ARG 60 ALA 62 -0.94562
- 49 ALA 61 ASP 63 -0.84371
- 50 ILE 85 ALA 101 -0.49550
- 51 ILE 85 LYS 102 -0.31508
- 52 GLU 86 ALA 101 -0.31453
- 53 PHE 89 HIS 98 -0.43657
- 54 ASP 90 LEU 97 -0.70450
- 55 ILE 91 GLY 95 -0.48681
- 56 ILE 91 ILE 96 -0.42744
- 57 ASP 92 ASP 94 -0.94928
- 58 ILE 96 ILE 114 -0.35479
- 59 LEU 97 THR 113 -0.51102
- 60 HIS 98 ILE 112 -0.54530
- 61 VAL 99 LYS 111 -0.48792
- 62 SER 100 GLU 109 -0.41625
- 63 SER 100 GLN 110 -0.53725
- 64 ALA 101 LYS 108 -0.33865
- 65 ALA 101 GLU 109 -0.30679
- 66 LYS 102 GLY 107 -0.53613
- 67 ASP 103 ASN 105 -0.73305
- 68 LYS 115 SER 117 -0.88564
- 69 LEU 120 GLU 124 -0.46703
- 70 ASN 121 ASP 123 -1.11110
- 71 ASN 121 GLU 124 -0.74004
- 72 GLU 122 GLU 124 -1.86442
- 73 GLU 122 ILE 125 -0.55421
- 74 ASP 123 ILE 125 -0.93864
- 75 ASP 123 GLN 126 -0.40740
- 76 GLU 124 GLN 126 -1.20768
- 77 GLU 124 LYS 127 -0.65363
- 78 ILE 125 LYS 127 -1.81172
- 79 ILE 125 MET 128 -0.42652
- 80 GLN 126 MET 128 -1.37276
- 81 GLN 126 VAL 129 -0.68998
- 82 LYS 127 VAL 129 -1.29378
- 83 LYS 127 ARG 130 -0.44940
- 84 MET 128 ARG 130 -0.70239
- 85 MET 128 ASP 131 -0.40908
- 86 VAL 129 ASP 131 -1.10857
- 87 ASP 131 GLU 133 -1.17300
- 88 ASP 131 ALA 134 -0.39604
- 89 ALA 132 ALA 134 -0.81612
- 90 ALA 132 ASN 135 -0.67585
- 91 GLU 133 ASN 135 -2.00449
- 92 ASN 135 GLU 137 -1.05518
- 93 ASN 135 ALA 138 -0.45982
- 94 ALA 136 ALA 138 -1.08360
- 95 ALA 136 ASP 139 -0.56991
- 96 GLU 137 ASP 139 -2.18344
- 97 GLU 137 ARG 140 -0.72252
- 98 ALA 138 ARG 140 -1.23729
- 99 ALA 138 LYS 141 -0.63196
-100 ASP 139 LYS 141 -1.18612
-101 ASP 139 PHE 142 -0.34357
-102 ARG 140 PHE 142 -0.63334
-103 ARG 140 GLU 143 -0.42661
-104 LYS 141 GLU 143 -1.39047
-105 LYS 141 GLU 144 -0.40434
-106 PHE 142 GLU 144 -0.86418
-107 PHE 142 LEU 145 -0.40925
-108 GLU 143 LEU 145 -1.80418
-109 GLU 143 VAL 146 -0.44014
-110 GLU 144 VAL 146 -0.68808
-111 GLU 144 GLN 147 -0.37781
-112 LEU 145 GLN 147 -1.21977
-113 LEU 145 THR 148 -0.36225
-114 VAL 146 THR 148 -0.66607
-115 VAL 146 ARG 149 -0.40687
-116 GLN 147 ARG 149 -1.06995
-117 GLN 147 ASN 150 -0.42853
-118 THR 148 ASN 150 -0.87713
-119 THR 148 GLN 151 -0.32124
-120 ARG 149 GLN 151 -1.77418
-121 ARG 149 GLY 152 -0.57661
-122 ASN 150 GLY 152 -1.11614
-123 ASN 150 ASP 153 -0.34999
-124 GLN 151 ASP 153 -1.09063
-125 GLN 151 HIS 154 -0.54942
-126 GLY 152 HIS 154 -1.85485
-127 GLY 152 LEU 155 -0.76602
-128 ASP 153 LEU 155 -1.28651
-129 ASP 153 LEU 156 -0.54848
-130 HIS 154 LEU 156 -1.03994
-131 HIS 154 HIS 157 -0.52488
-132 LEU 155 HIS 157 -0.95312
-133 LEU 155 SER 158 -0.49556
-134 LEU 156 SER 158 -0.98233
-135 LEU 156 THR 159 -0.56796
-136 HIS 157 THR 159 -1.01877
-137 SER 158 LYS 161 -0.30566
-138 THR 159 LYS 161 -1.13374
-139 THR 159 GLN 162 -0.31086
-140 ARG 160 GLN 162 -0.52565
-141 LYS 161 VAL 163 -1.63936
-142 LYS 161 GLU 164 -0.42101
-143 GLN 162 GLU 164 -0.68592
-144 VAL 163 GLU 165 -1.08522
-145 VAL 163 ALA 166 -0.46124
-146 GLU 164 ALA 166 -1.43703
-147 ALA 166 ASP 168 -1.05473
-148 ALA 166 LYS 169 -0.49768
-149 GLY 167 LYS 169 -0.72978
-150 PRO 171 ASP 173 -1.24610
-151 PRO 171 ASP 174 -0.64185
-152 ALA 172 ASP 174 -1.34485
-153 ALA 172 LYS 175 -0.45190
-154 ASP 173 LYS 175 -0.84505
-155 ASP 174 THR 176 -0.79477
-156 LYS 175 ALA 177 -0.80346
-157 LYS 175 ILE 178 -0.40907
-158 THR 176 ILE 178 -1.04487
-159 THR 176 GLU 179 -0.41236
-160 ALA 177 GLU 179 -1.00752
-161 ALA 177 SER 180 -0.55540
-162 ILE 178 SER 180 -1.42265
-163 ILE 178 ALA 181 -0.61398
-164 GLU 179 ALA 181 -1.02429
-165 GLU 179 LEU 182 -0.39542
-166 SER 180 LEU 182 -1.00060
-167 SER 180 THR 183 -0.40723
-168 ALA 181 THR 183 -1.12434
-169 ALA 181 ALA 184 -0.48343
-170 LEU 182 ALA 184 -1.15235
-171 LEU 182 LEU 185 -0.50768
-172 THR 183 LEU 185 -1.20003
-173 THR 183 GLU 186 -0.45549
-174 ALA 184 GLU 186 -1.13501
-175 ALA 184 THR 187 -0.56811
-176 LEU 185 THR 187 -1.31834
-177 LEU 185 ALA 188 -0.54757
-178 GLU 186 ALA 188 -1.07526
-179 GLU 186 LEU 189 -0.35241
-180 THR 187 LEU 189 -1.07404
-181 ALA 188 LYS 190 -0.72692
-182 ASP 193 ALA 195 -1.07927
-183 ASP 193 ALA 196 -0.41488
-184 LYS 194 ALA 196 -1.08184
-185 LYS 194 ILE 197 -0.57239
-186 ALA 195 ILE 197 -1.39067
-187 ALA 195 GLU 198 -0.81643
-188 ALA 196 GLU 198 -1.37477
-189 ALA 196 ALA 199 -0.40760
-190 ILE 197 ALA 199 -0.79769
-191 ILE 197 LYS 200 -0.37475
-192 GLU 198 LYS 200 -0.94017
-193 GLU 198 MET 201 -0.35416
-194 ALA 199 MET 201 -0.91414
-195 ALA 199 GLN 202 -0.43207
-196 LYS 200 GLN 202 -1.88943
-197 LYS 200 GLU 203 -0.60524
-198 MET 201 GLU 203 -1.19996
-199 MET 201 LEU 204 -0.53194
-200 GLN 202 LEU 204 -1.47427
-201 GLN 202 ALA 205 -0.70408
-202 GLU 203 ALA 205 -1.33072
-203 GLU 203 GLN 206 -0.38313
-204 LEU 204 GLN 206 -0.91262
-205 LEU 204 VAL 207 -0.36395
-206 ALA 205 VAL 207 -0.66702
-207 SER 208 LYS 210 -0.95452
-208 SER 208 LEU 211 -0.37355
-209 GLN 209 LEU 211 -0.83686
-210 GLN 209 MET 212 -0.34814
-211 LYS 210 MET 212 -1.19351
-212 LYS 210 GLU 213 -0.47119
-213 LEU 211 GLU 213 -1.25400
-214 LEU 211 ILE 214 -0.67897
-215 MET 212 ILE 214 -1.28605
-216 MET 212 ALA 215 -0.58251
-217 GLU 213 ALA 215 -0.96599
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.57590
- 2 VAL 7 ASN 28 -0.59096
- 3 PRO 9 LYS 27 -0.37655
- 4 LEU 10 ALA 26 -0.46839
- 5 SER 11 ILE 25 -0.72940
- 6 SER 11 GLN 55 -0.92110
- 7 LEU 12 THR 23 -0.47824
- 8 LEU 12 LEU 54 -0.66957
- 9 GLY 13 THR 22 -0.41509
- 10 GLY 13 VAL 53 -0.55176
- 11 ILE 14 MET 21 -0.41329
- 12 GLU 15 VAL 20 -0.78216
- 13 THR 16 GLY 18 -1.29829
- 14 THR 16 LEU 221 -0.32647
- 15 GLY 19 ARG 60 -0.67369
- 16 VAL 20 LYS 59 -0.45574
- 17 ALA 26 ASN 28 -0.53261
- 18 PRO 32 ILE 91 -0.34667
- 19 THR 33 ASP 90 -0.46023
- 20 LYS 34 PHE 89 -0.43643
- 21 HIS 35 THR 88 -0.44498
- 22 SER 36 VAL 87 -0.44504
- 23 PHE 39 ARG 219 -0.88527
- 24 THR 41 LEU 220 -0.32853
- 25 ALA 42 ARG 80 -0.35035
- 26 GLU 43 ASN 45 -0.64535
- 27 GLU 43 PRO 79 -0.85066
- 28 ASP 44 ALA 78 -0.30371
- 29 SER 47 GLY 74 -0.37897
- 30 ALA 48 LEU 72 -0.43899
- 31 VAL 49 THR 223 -0.80534
- 32 SER 50 PHE 70 -0.67539
- 33 ILE 51 GLN 69 -0.84384
- 34 HIS 52 GLY 68 -0.63053
- 35 VAL 53 SER 66 -0.89930
- 36 LEU 54 LYS 65 -0.56733
- 37 GLN 55 ASN 64 -0.31624
- 38 ARG 60 ALA 62 -0.94562
- 39 ALA 61 ASP 63 -0.84371
- 40 ILE 85 ALA 101 -0.49550
- 41 PHE 89 HIS 98 -0.43657
- 42 ASP 90 LEU 97 -0.70450
- 43 ILE 91 GLY 95 -0.48681
- 44 ASP 92 ASP 94 -0.94928
- 45 ILE 96 ILE 114 -0.35479
- 46 LEU 97 THR 113 -0.51102
- 47 HIS 98 ILE 112 -0.54530
- 48 VAL 99 LYS 111 -0.48792
- 49 SER 100 GLN 110 -0.53725
- 50 ALA 101 LYS 108 -0.33865
- 51 LYS 102 GLY 107 -0.53613
- 52 ASP 103 ASN 105 -0.73305
- 53 LYS 115 SER 117 -0.88564
- 54 LEU 120 GLU 124 -0.46703
- 55 ASN 121 ASP 123 -1.11110
- 56 ASN 121 GLU 124 -0.74004
- 57 GLU 122 GLU 124 -1.86442
- 58 GLU 122 ILE 125 -0.55421
- 59 ASP 123 ILE 125 -0.93864
- 60 ASP 123 GLN 126 -0.40740
- 61 GLU 124 GLN 126 -1.20768
- 62 GLU 124 LYS 127 -0.65363
- 63 ILE 125 LYS 127 -1.81172
- 64 ILE 125 MET 128 -0.42652
- 65 GLN 126 MET 128 -1.37276
- 66 GLN 126 VAL 129 -0.68998
- 67 LYS 127 VAL 129 -1.29378
- 68 LYS 127 ARG 130 -0.44940
- 69 MET 128 ARG 130 -0.70239
- 70 MET 128 ASP 131 -0.40908
- 71 VAL 129 ASP 131 -1.10857
- 72 ASP 131 GLU 133 -1.17300
- 73 ASP 131 ALA 134 -0.39604
- 74 ALA 132 ALA 134 -0.81612
- 75 ALA 132 ASN 135 -0.67585
- 76 GLU 133 ASN 135 -2.00449
- 77 ASN 135 GLU 137 -1.05518
- 78 ASN 135 ALA 138 -0.45982
- 79 ALA 136 ALA 138 -1.08360
- 80 ALA 136 ASP 139 -0.56991
- 81 GLU 137 ASP 139 -2.18344
- 82 GLU 137 ARG 140 -0.72252
- 83 ALA 138 ARG 140 -1.23729
- 84 ALA 138 LYS 141 -0.63196
- 85 ASP 139 LYS 141 -1.18612
- 86 ASP 139 PHE 142 -0.34357
- 87 ARG 140 PHE 142 -0.63334
- 88 ARG 140 GLU 143 -0.42661
- 89 LYS 141 GLU 143 -1.39047
- 90 LYS 141 GLU 144 -0.40434
- 91 PHE 142 GLU 144 -0.86418
- 92 PHE 142 LEU 145 -0.40925
- 93 GLU 143 LEU 145 -1.80418
- 94 GLU 143 VAL 146 -0.44014
- 95 GLU 144 VAL 146 -0.68808
- 96 GLU 144 GLN 147 -0.37781
- 97 LEU 145 GLN 147 -1.21977
- 98 LEU 145 THR 148 -0.36225
- 99 VAL 146 THR 148 -0.66607
-100 VAL 146 ARG 149 -0.40687
-101 GLN 147 ARG 149 -1.06995
-102 GLN 147 ASN 150 -0.42853
-103 THR 148 ASN 150 -0.87713
-104 THR 148 GLN 151 -0.32124
-105 ARG 149 GLN 151 -1.77418
-106 ARG 149 GLY 152 -0.57661
-107 ASN 150 GLY 152 -1.11614
-108 ASN 150 ASP 153 -0.34999
-109 GLN 151 ASP 153 -1.09063
-110 GLN 151 HIS 154 -0.54942
-111 GLY 152 HIS 154 -1.85485
-112 GLY 152 LEU 155 -0.76602
-113 ASP 153 LEU 155 -1.28651
-114 ASP 153 LEU 156 -0.54848
-115 HIS 154 LEU 156 -1.03994
-116 HIS 154 HIS 157 -0.52488
-117 LEU 155 HIS 157 -0.95312
-118 LEU 155 SER 158 -0.49556
-119 LEU 156 SER 158 -0.98233
-120 LEU 156 THR 159 -0.56796
-121 HIS 157 THR 159 -1.01877
-122 SER 158 LYS 161 -0.30566
-123 THR 159 LYS 161 -1.13374
-124 THR 159 GLN 162 -0.31086
-125 ARG 160 GLN 162 -0.52565
-126 LYS 161 VAL 163 -1.63936
-127 LYS 161 GLU 164 -0.42101
-128 GLN 162 GLU 164 -0.68592
-129 VAL 163 GLU 165 -1.08522
-130 VAL 163 ALA 166 -0.46124
-131 GLU 164 ALA 166 -1.43703
-132 ALA 166 ASP 168 -1.05473
-133 ALA 166 LYS 169 -0.49768
-134 GLY 167 LYS 169 -0.72978
-135 PRO 171 ASP 173 -1.24610
-136 PRO 171 ASP 174 -0.64185
-137 ALA 172 ASP 174 -1.34485
-138 ALA 172 LYS 175 -0.45190
-139 ASP 173 LYS 175 -0.84505
-140 ASP 174 THR 176 -0.79477
-141 LYS 175 ALA 177 -0.80346
-142 LYS 175 ILE 178 -0.40907
-143 THR 176 ILE 178 -1.04487
-144 THR 176 GLU 179 -0.41236
-145 ALA 177 GLU 179 -1.00752
-146 ALA 177 SER 180 -0.55540
-147 ILE 178 SER 180 -1.42265
-148 ILE 178 ALA 181 -0.61398
-149 GLU 179 ALA 181 -1.02429
-150 GLU 179 LEU 182 -0.39542
-151 SER 180 LEU 182 -1.00060
-152 SER 180 THR 183 -0.40723
-153 ALA 181 THR 183 -1.12434
-154 ALA 181 ALA 184 -0.48343
-155 LEU 182 ALA 184 -1.15235
-156 LEU 182 LEU 185 -0.50768
-157 THR 183 LEU 185 -1.20003
-158 THR 183 GLU 186 -0.45549
-159 ALA 184 GLU 186 -1.13501
-160 ALA 184 THR 187 -0.56811
-161 LEU 185 THR 187 -1.31834
-162 LEU 185 ALA 188 -0.54757
-163 GLU 186 ALA 188 -1.07526
-164 GLU 186 LEU 189 -0.35241
-165 THR 187 LEU 189 -1.07404
-166 ALA 188 LYS 190 -0.72692
-167 ASP 193 ALA 195 -1.07927
-168 ASP 193 ALA 196 -0.41488
-169 LYS 194 ALA 196 -1.08184
-170 LYS 194 ILE 197 -0.57239
-171 ALA 195 ILE 197 -1.39067
-172 ALA 195 GLU 198 -0.81643
-173 ALA 196 GLU 198 -1.37477
-174 ALA 196 ALA 199 -0.40760
-175 ILE 197 ALA 199 -0.79769
-176 ILE 197 LYS 200 -0.37475
-177 GLU 198 LYS 200 -0.94017
-178 GLU 198 MET 201 -0.35416
-179 ALA 199 MET 201 -0.91414
-180 ALA 199 GLN 202 -0.43207
-181 LYS 200 GLN 202 -1.88943
-182 LYS 200 GLU 203 -0.60524
-183 MET 201 GLU 203 -1.19996
-184 MET 201 LEU 204 -0.53194
-185 GLN 202 LEU 204 -1.47427
-186 GLN 202 ALA 205 -0.70408
-187 GLU 203 ALA 205 -1.33072
-188 GLU 203 GLN 206 -0.38313
-189 LEU 204 GLN 206 -0.91262
-190 LEU 204 VAL 207 -0.36395
-191 ALA 205 VAL 207 -0.66702
-192 SER 208 LYS 210 -0.95452
-193 SER 208 LEU 211 -0.37355
-194 GLN 209 LEU 211 -0.83686
-195 GLN 209 MET 212 -0.34814
-196 LYS 210 MET 212 -1.19351
-197 LYS 210 GLU 213 -0.47119
-198 LEU 211 GLU 213 -1.25400
-199 LEU 211 ILE 214 -0.67897
-200 MET 212 ILE 214 -1.28605
-201 MET 212 ALA 215 -0.58251
-202 GLU 213 ALA 215 -0.96599
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 174 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 10 13 55 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 41 44 80 77
-antiparallel beta 6 49 52 70 67
-antiparallel beta 7 52 55 66 63
-antiparallel beta 8 95 100 114 109
- UNRES seq:
- beta 9 12 28 25
- beta 11 14 56 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 42 45 81 78
- beta 50 53 71 68
- beta 53 56 67 64
- beta 96 101 115 110
- helix 122 133
- helix 136 161
- helix 175 191
- helix 194 209
- helix 210 216
- roznica 0.398443199912440 1
- roznica 0.398404704449403 1
- roznica 0.398330980268380 1
- roznica 0.398222270815917 1
- roznica 0.398078935073703 1
- roznica 0.397901447832237 1
- roznica 0.397690396003144 1
- roznica 0.397446472067011 1
- roznica 0.397170465759547 1
- roznica 0.396863254959710 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 ILE 51
- 40 ILE 14 HIS 52
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 GLY 19 ALA 61
- 54 VAL 20 LYS 59
- 55 VAL 20 ARG 60
- 56 THR 23 ILE 25
- 57 ALA 26 ASN 28
- 58 LYS 27 THR 29
- 59 THR 30 PRO 32
- 60 ILE 31 ILE 91
- 61 ILE 31 ASP 92
- 62 PRO 32 ASP 90
- 63 PRO 32 ILE 91
- 64 THR 33 PHE 89
- 65 THR 33 ASP 90
- 66 LYS 34 THR 88
- 67 LYS 34 PHE 89
- 68 HIS 35 VAL 87
- 69 HIS 35 THR 88
- 70 SER 36 GLU 86
- 71 SER 36 VAL 87
- 72 GLN 37 GLU 86
- 73 VAL 38 GLN 84
- 74 VAL 38 ASN 218
- 75 PHE 39 PRO 83
- 76 PHE 39 GLN 84
- 77 PHE 39 ASN 218
- 78 PHE 39 ARG 219
- 79 PHE 39 LEU 220
- 80 SER 40 ALA 42
- 81 SER 40 ARG 80
- 82 SER 40 GLY 81
- 83 SER 40 MET 82
- 84 SER 40 PRO 83
- 85 SER 40 ARG 219
- 86 SER 40 LEU 220
- 87 THR 41 GLU 43
- 88 THR 41 ARG 80
- 89 THR 41 LEU 220
- 90 THR 41 LEU 221
- 91 ALA 42 PRO 79
- 92 ALA 42 ARG 80
- 93 GLU 43 ASN 45
- 94 GLU 43 PRO 79
- 95 GLU 43 ARG 80
- 96 ASP 44 GLN 46
- 97 ASP 44 PRO 77
- 98 ASP 44 ALA 78
- 99 ASP 44 PRO 79
-100 ASN 45 SER 47
-101 ASN 45 PRO 77
-102 GLN 46 ALA 48
-103 SER 47 ASP 73
-104 SER 47 GLY 74
-105 ALA 48 ASN 71
-106 ALA 48 LEU 72
-107 ALA 48 ASP 73
-108 ALA 48 THR 223
-109 VAL 49 PHE 70
-110 VAL 49 ASN 71
-111 VAL 49 LEU 222
-112 VAL 49 THR 223
-113 SER 50 GLN 69
-114 SER 50 PHE 70
-115 ILE 51 GLY 68
-116 ILE 51 GLN 69
-117 HIS 52 SER 66
-118 HIS 52 LEU 67
-119 HIS 52 GLY 68
-120 HIS 52 GLN 69
-121 VAL 53 LYS 65
-122 VAL 53 SER 66
-123 VAL 53 LEU 67
-124 LEU 54 ASN 64
-125 LEU 54 LYS 65
-126 LEU 54 SER 66
-127 GLN 55 ASN 64
-128 GLY 56 ARG 58
-129 GLU 57 LYS 59
-130 ARG 58 ARG 60
-131 LYS 59 ALA 61
-132 ARG 60 ALA 62
-133 ARG 60 ASP 63
-134 ALA 61 ASP 63
-135 ALA 62 ASN 64
-136 LYS 65 LEU 67
-137 SER 66 GLY 68
-138 ILE 75 PRO 77
-139 ALA 78 ARG 80
-140 PRO 79 GLY 81
-141 ARG 80 MET 82
-142 GLY 81 PRO 83
-143 ILE 85 ALA 101
-144 ILE 85 LYS 102
-145 GLU 86 SER 100
-146 GLU 86 ALA 101
-147 VAL 87 VAL 99
-148 VAL 87 SER 100
-149 THR 88 HIS 98
-150 THR 88 VAL 99
-151 PHE 89 LEU 97
-152 PHE 89 HIS 98
-153 ASP 90 ILE 96
-154 ASP 90 LEU 97
-155 ILE 91 ALA 93
-156 ILE 91 ASP 94
-157 ILE 91 GLY 95
-158 ILE 91 ILE 96
-159 ILE 91 LEU 97
-160 ASP 92 ASP 94
-161 ASP 92 GLY 95
-162 ALA 93 GLY 95
-163 ASP 94 ILE 96
-164 GLY 95 LYS 115
-165 ILE 96 THR 113
-166 ILE 96 ILE 114
-167 ILE 96 LYS 115
-168 LEU 97 ILE 112
-169 LEU 97 THR 113
-170 HIS 98 LYS 111
-171 HIS 98 ILE 112
-172 HIS 98 THR 113
-173 VAL 99 GLN 110
-174 VAL 99 LYS 111
-175 SER 100 GLU 109
-176 SER 100 GLN 110
-177 ALA 101 LYS 108
-178 ALA 101 GLU 109
-179 LYS 102 LYS 104
-180 LYS 102 SER 106
-181 LYS 102 GLY 107
-182 LYS 102 LYS 108
-183 ASP 103 ASN 105
-184 ASP 103 SER 106
-185 LYS 104 SER 106
-186 ASN 105 GLY 107
-187 ILE 114 ALA 116
-188 ILE 114 SER 117
-189 LYS 115 SER 117
-190 ALA 116 SER 118
-191 LEU 120 GLU 122
-192 LEU 120 ASP 123
-193 LEU 120 GLU 124
-194 ASN 121 ASP 123
-195 ASN 121 GLU 124
-196 ASN 121 ILE 125
-197 GLU 122 GLU 124
-198 GLU 122 ILE 125
-199 ASP 123 ILE 125
-200 ASP 123 GLN 126
-201 ASP 123 LYS 127
-202 GLU 124 GLN 126
-203 GLU 124 LYS 127
-204 ILE 125 LYS 127
-205 ILE 125 MET 128
-206 GLN 126 MET 128
-207 GLN 126 VAL 129
-208 GLN 126 ARG 130
-209 LYS 127 VAL 129
-210 LYS 127 ARG 130
-211 LYS 127 ASP 131
-212 MET 128 ARG 130
-213 MET 128 ASP 131
-214 VAL 129 ASP 131
-215 VAL 129 ALA 132
-216 ARG 130 ALA 132
-217 ARG 130 GLU 133
-218 ASP 131 GLU 133
-219 ASP 131 ALA 134
-220 ASP 131 ASN 135
-221 ALA 132 ALA 134
-222 ALA 132 ASN 135
-223 GLU 133 ASN 135
-224 ALA 134 ALA 136
-225 ASN 135 GLU 137
-226 ASN 135 ALA 138
-227 ALA 136 ALA 138
-228 ALA 136 ASP 139
-229 GLU 137 ASP 139
-230 GLU 137 ARG 140
-231 GLU 137 LYS 141
-232 ALA 138 ARG 140
-233 ALA 138 LYS 141
-234 ALA 138 PHE 142
-235 ASP 139 LYS 141
-236 ASP 139 PHE 142
-237 ASP 139 GLU 143
-238 ARG 140 PHE 142
-239 ARG 140 GLU 143
-240 LYS 141 GLU 143
-241 LYS 141 GLU 144
-242 PHE 142 GLU 144
-243 PHE 142 LEU 145
-244 GLU 143 LEU 145
-245 GLU 143 VAL 146
-246 GLU 143 GLN 147
-247 GLU 144 VAL 146
-248 GLU 144 GLN 147
-249 LEU 145 GLN 147
-250 LEU 145 THR 148
-251 LEU 145 ARG 149
-252 VAL 146 THR 148
-253 VAL 146 ARG 149
-254 VAL 146 ASN 150
-255 GLN 147 ARG 149
-256 GLN 147 ASN 150
-257 THR 148 ASN 150
-258 THR 148 GLN 151
-259 ARG 149 GLN 151
-260 ARG 149 GLY 152
-261 ASN 150 GLY 152
-262 ASN 150 ASP 153
-263 GLN 151 ASP 153
-264 GLN 151 HIS 154
-265 GLN 151 LEU 155
-266 GLY 152 HIS 154
-267 GLY 152 LEU 155
-268 GLY 152 LEU 156
-269 ASP 153 LEU 155
-270 ASP 153 LEU 156
-271 ASP 153 HIS 157
-272 HIS 154 LEU 156
-273 HIS 154 HIS 157
-274 HIS 154 SER 158
-275 LEU 155 HIS 157
-276 LEU 155 SER 158
-277 LEU 155 THR 159
-278 LEU 156 SER 158
-279 LEU 156 THR 159
-280 HIS 157 THR 159
-281 HIS 157 ARG 160
-282 SER 158 ARG 160
-283 SER 158 LYS 161
-284 SER 158 GLN 162
-285 THR 159 LYS 161
-286 THR 159 GLN 162
-287 ARG 160 GLN 162
-288 ARG 160 VAL 163
-289 LYS 161 VAL 163
-290 LYS 161 GLU 164
-291 GLN 162 GLU 164
-292 GLN 162 GLU 165
-293 VAL 163 GLU 165
-294 VAL 163 ALA 166
-295 GLU 164 ALA 166
-296 GLU 165 GLY 167
-297 ALA 166 ASP 168
-298 ALA 166 LYS 169
-299 GLY 167 LYS 169
-300 ASP 168 LEU 170
-301 LEU 170 ALA 172
-302 LEU 170 ASP 173
-303 LEU 170 ASP 174
-304 PRO 171 ASP 173
-305 PRO 171 ASP 174
-306 PRO 171 LYS 175
-307 ALA 172 ASP 174
-308 ALA 172 LYS 175
-309 ASP 173 LYS 175
-310 ASP 173 THR 176
-311 ASP 174 THR 176
-312 ASP 174 ALA 177
-313 LYS 175 ALA 177
-314 LYS 175 ILE 178
-315 THR 176 ILE 178
-316 THR 176 GLU 179
-317 ALA 177 GLU 179
-318 ALA 177 SER 180
-319 ALA 177 ALA 181
-320 ILE 178 SER 180
-321 ILE 178 ALA 181
-322 ILE 178 LEU 182
-323 GLU 179 ALA 181
-324 GLU 179 LEU 182
-325 SER 180 LEU 182
-326 SER 180 THR 183
-327 ALA 181 THR 183
-328 ALA 181 ALA 184
-329 LEU 182 ALA 184
-330 LEU 182 LEU 185
-331 THR 183 LEU 185
-332 THR 183 GLU 186
-333 ALA 184 GLU 186
-334 ALA 184 THR 187
-335 ALA 184 ALA 188
-336 LEU 185 THR 187
-337 LEU 185 ALA 188
-338 GLU 186 ALA 188
-339 GLU 186 LEU 189
-340 THR 187 LEU 189
-341 THR 187 LYS 190
-342 ALA 188 LYS 190
-343 LEU 189 GLY 191
-344 GLY 191 ASP 193
-345 GLU 192 LYS 194
-346 ASP 193 ALA 195
-347 ASP 193 ALA 196
-348 LYS 194 ALA 196
-349 LYS 194 ILE 197
-350 LYS 194 GLU 198
-351 ALA 195 ILE 197
-352 ALA 195 GLU 198
-353 ALA 195 ALA 199
-354 ALA 196 GLU 198
-355 ALA 196 ALA 199
-356 ILE 197 ALA 199
-357 ILE 197 LYS 200
-358 GLU 198 LYS 200
-359 GLU 198 MET 201
-360 ALA 199 MET 201
-361 ALA 199 GLN 202
-362 LYS 200 GLN 202
-363 LYS 200 GLU 203
-364 LYS 200 LEU 204
-365 MET 201 GLU 203
-366 MET 201 LEU 204
-367 MET 201 ALA 205
-368 GLN 202 LEU 204
-369 GLN 202 ALA 205
-370 GLU 203 ALA 205
-371 GLU 203 GLN 206
-372 LEU 204 GLN 206
-373 LEU 204 VAL 207
-374 ALA 205 VAL 207
-375 ALA 205 SER 208
-376 GLN 206 SER 208
-377 VAL 207 GLN 209
-378 SER 208 LYS 210
-379 SER 208 LEU 211
-380 GLN 209 LEU 211
-381 GLN 209 MET 212
-382 LYS 210 MET 212
-383 LYS 210 GLU 213
-384 LYS 210 ILE 214
-385 LEU 211 GLU 213
-386 LEU 211 ILE 214
-387 LEU 211 ALA 215
-388 MET 212 ILE 214
-389 MET 212 ALA 215
-390 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -212.083374987308
- VDW energy between peptide-group centers: -382.465199945593
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.57755
- 2 VAL 7 ASN 28 -0.58833
- 3 VAL 7 THR 29 -0.58870
- 4 PRO 9 LYS 27 -0.37760
- 5 LEU 10 ALA 26 -0.46507
- 6 LEU 10 GLN 55 -0.48705
- 7 SER 11 ILE 25 -0.73761
- 8 SER 11 GLN 55 -0.92057
- 9 LEU 12 THR 23 -0.48008
- 10 LEU 12 LEU 24 -0.38173
- 11 LEU 12 LEU 54 -0.66717
- 12 GLY 13 MET 21 -0.32154
- 13 GLY 13 THR 22 -0.41297
- 14 GLY 13 VAL 53 -0.55445
- 15 ILE 14 MET 21 -0.41346
- 16 GLU 15 GLY 19 -0.47943
- 17 GLU 15 VAL 20 -0.77662
- 18 THR 16 GLY 18 -1.29555
- 19 THR 16 LEU 221 -0.32521
- 20 GLY 19 ARG 60 -0.67864
- 21 VAL 20 LYS 59 -0.45818
- 22 VAL 20 ARG 60 -0.61043
- 23 ALA 26 ASN 28 -0.53430
- 24 PRO 32 ILE 91 -0.34928
- 25 THR 33 ASP 90 -0.46245
- 26 LYS 34 THR 88 -0.31418
- 27 LYS 34 PHE 89 -0.43795
- 28 HIS 35 THR 88 -0.44504
- 29 SER 36 VAL 87 -0.44105
- 30 PHE 39 ARG 219 -0.88384
- 31 THR 41 ARG 80 -0.31706
- 32 THR 41 LEU 220 -0.32720
- 33 ALA 42 ARG 80 -0.34566
- 34 GLU 43 ASN 45 -0.64447
- 35 GLU 43 PRO 79 -0.83372
- 36 ASP 44 ALA 78 -0.30359
- 37 SER 47 ASP 73 -0.32000
- 38 SER 47 GLY 74 -0.37937
- 39 ALA 48 LEU 72 -0.43832
- 40 VAL 49 THR 223 -0.80836
- 41 SER 50 PHE 70 -0.67633
- 42 ILE 51 GLN 69 -0.84665
- 43 HIS 52 GLY 68 -0.62857
- 44 VAL 53 SER 66 -0.89585
- 45 LEU 54 ASN 64 -0.33089
- 46 LEU 54 LYS 65 -0.56742
- 47 GLN 55 ASN 64 -0.31462
- 48 ARG 60 ALA 62 -0.94755
- 49 ALA 61 ASP 63 -0.83764
- 50 ILE 85 ALA 101 -0.49776
- 51 ILE 85 LYS 102 -0.31692
- 52 GLU 86 ALA 101 -0.31637
- 53 PHE 89 HIS 98 -0.43595
- 54 ASP 90 LEU 97 -0.70099
- 55 ILE 91 GLY 95 -0.48568
- 56 ILE 91 ILE 96 -0.42780
- 57 ASP 92 ASP 94 -0.94251
- 58 ILE 96 ILE 114 -0.35177
- 59 LEU 97 THR 113 -0.51497
- 60 HIS 98 ILE 112 -0.55094
- 61 VAL 99 LYS 111 -0.48205
- 62 SER 100 GLU 109 -0.41305
- 63 SER 100 GLN 110 -0.53220
- 64 ALA 101 LYS 108 -0.33474
- 65 ALA 101 GLU 109 -0.30501
- 66 LYS 102 GLY 107 -0.53255
- 67 ASP 103 ASN 105 -0.73082
- 68 LYS 115 SER 117 -0.88813
- 69 LEU 120 GLU 124 -0.46676
- 70 ASN 121 ASP 123 -1.10824
- 71 ASN 121 GLU 124 -0.73179
- 72 GLU 122 GLU 124 -1.84027
- 73 GLU 122 ILE 125 -0.55212
- 74 ASP 123 ILE 125 -0.94705
- 75 ASP 123 GLN 126 -0.40883
- 76 GLU 124 GLN 126 -1.21389
- 77 GLU 124 LYS 127 -0.65460
- 78 ILE 125 LYS 127 -1.81537
- 79 ILE 125 MET 128 -0.42727
- 80 GLN 126 MET 128 -1.37646
- 81 GLN 126 VAL 129 -0.68827
- 82 LYS 127 VAL 129 -1.29722
- 83 LYS 127 ARG 130 -0.44939
- 84 MET 128 ARG 130 -0.70473
- 85 MET 128 ASP 131 -0.40803
- 86 VAL 129 ASP 131 -1.10640
- 87 ASP 131 GLU 133 -1.18035
- 88 ASP 131 ALA 134 -0.39770
- 89 ALA 132 ALA 134 -0.82107
- 90 ALA 132 ASN 135 -0.66864
- 91 GLU 133 ASN 135 -1.95278
- 92 ASN 135 GLU 137 -1.07551
- 93 ASN 135 ALA 138 -0.46561
- 94 ALA 136 ALA 138 -1.07941
- 95 ALA 136 ASP 139 -0.57523
- 96 GLU 137 ASP 139 -2.17367
- 97 GLU 137 ARG 140 -0.72052
- 98 ALA 138 ARG 140 -1.23338
- 99 ALA 138 LYS 141 -0.63003
-100 ASP 139 LYS 141 -1.18580
-101 ASP 139 PHE 142 -0.34404
-102 ARG 140 PHE 142 -0.63475
-103 ARG 140 GLU 143 -0.42822
-104 LYS 141 GLU 143 -1.40417
-105 LYS 141 GLU 144 -0.40668
-106 PHE 142 GLU 144 -0.86241
-107 PHE 142 LEU 145 -0.40800
-108 GLU 143 LEU 145 -1.79441
-109 GLU 143 VAL 146 -0.43814
-110 GLU 144 VAL 146 -0.68531
-111 GLU 144 GLN 147 -0.37387
-112 LEU 145 GLN 147 -1.21073
-113 LEU 145 THR 148 -0.36125
-114 VAL 146 THR 148 -0.66646
-115 VAL 146 ARG 149 -0.40948
-116 GLN 147 ARG 149 -1.07633
-117 GLN 147 ASN 150 -0.42948
-118 THR 148 ASN 150 -0.88384
-119 THR 148 GLN 151 -0.32466
-120 ARG 149 GLN 151 -1.76763
-121 ARG 149 GLY 152 -0.57233
-122 ASN 150 GLY 152 -1.11447
-123 ASN 150 ASP 153 -0.35052
-124 GLN 151 ASP 153 -1.09148
-125 GLN 151 HIS 154 -0.55001
-126 GLY 152 HIS 154 -1.83420
-127 GLY 152 LEU 155 -0.76236
-128 ASP 153 LEU 155 -1.28338
-129 ASP 153 LEU 156 -0.54949
-130 HIS 154 LEU 156 -1.03276
-131 HIS 154 HIS 157 -0.52384
-132 LEU 155 HIS 157 -0.95236
-133 LEU 155 SER 158 -0.49636
-134 LEU 156 SER 158 -0.97870
-135 LEU 156 THR 159 -0.56311
-136 HIS 157 THR 159 -1.01285
-137 SER 158 LYS 161 -0.30973
-138 THR 159 LYS 161 -1.14458
-139 THR 159 GLN 162 -0.31142
-140 ARG 160 GLN 162 -0.52562
-141 LYS 161 VAL 163 -1.62954
-142 LYS 161 GLU 164 -0.41991
-143 GLN 162 GLU 164 -0.69670
-144 GLN 162 GLU 165 -0.30143
-145 VAL 163 GLU 165 -1.08503
-146 VAL 163 ALA 166 -0.45771
-147 GLU 164 ALA 166 -1.42391
-148 ALA 166 ASP 168 -1.05299
-149 ALA 166 LYS 169 -0.49755
-150 GLY 167 LYS 169 -0.72810
-151 PRO 171 ASP 173 -1.24533
-152 PRO 171 ASP 174 -0.64070
-153 ALA 172 ASP 174 -1.35068
-154 ALA 172 LYS 175 -0.44980
-155 ASP 173 LYS 175 -0.83920
-156 ASP 174 THR 176 -0.79558
-157 LYS 175 ALA 177 -0.80693
-158 LYS 175 ILE 178 -0.40894
-159 THR 176 ILE 178 -1.04335
-160 THR 176 GLU 179 -0.41152
-161 ALA 177 GLU 179 -1.01008
-162 ALA 177 SER 180 -0.55568
-163 ILE 178 SER 180 -1.43018
-164 ILE 178 ALA 181 -0.61495
-165 GLU 179 ALA 181 -1.03423
-166 GLU 179 LEU 182 -0.40154
-167 SER 180 LEU 182 -1.00935
-168 SER 180 THR 183 -0.41066
-169 ALA 181 THR 183 -1.13266
-170 ALA 181 ALA 184 -0.48453
-171 LEU 182 ALA 184 -1.14706
-172 LEU 182 LEU 185 -0.50663
-173 THR 183 LEU 185 -1.19645
-174 THR 183 GLU 186 -0.45220
-175 ALA 184 GLU 186 -1.13711
-176 ALA 184 THR 187 -0.56998
-177 LEU 185 THR 187 -1.31563
-178 LEU 185 ALA 188 -0.55110
-179 GLU 186 ALA 188 -1.08533
-180 GLU 186 LEU 189 -0.35489
-181 THR 187 LEU 189 -1.06136
-182 ALA 188 LYS 190 -0.72414
-183 ASP 193 ALA 195 -1.06387
-184 ASP 193 ALA 196 -0.41077
-185 LYS 194 ALA 196 -1.07286
-186 LYS 194 ILE 197 -0.57018
-187 ALA 195 ILE 197 -1.39137
-188 ALA 195 GLU 198 -0.82196
-189 ALA 196 GLU 198 -1.38056
-190 ALA 196 ALA 199 -0.41229
-191 ILE 197 ALA 199 -0.79409
-192 ILE 197 LYS 200 -0.37721
-193 GLU 198 LYS 200 -0.95002
-194 GLU 198 MET 201 -0.35642
-195 ALA 199 MET 201 -0.90478
-196 ALA 199 GLN 202 -0.43129
-197 LYS 200 GLN 202 -1.88213
-198 LYS 200 GLU 203 -0.60512
-199 MET 201 GLU 203 -1.20125
-200 MET 201 LEU 204 -0.53174
-201 GLN 202 LEU 204 -1.46938
-202 GLN 202 ALA 205 -0.70019
-203 GLU 203 ALA 205 -1.33039
-204 GLU 203 GLN 206 -0.38375
-205 LEU 204 GLN 206 -0.91508
-206 LEU 204 VAL 207 -0.36498
-207 ALA 205 VAL 207 -0.66996
-208 SER 208 LYS 210 -0.94740
-209 SER 208 LEU 211 -0.37310
-210 GLN 209 LEU 211 -0.83514
-211 GLN 209 MET 212 -0.34813
-212 LYS 210 MET 212 -1.19726
-213 LYS 210 GLU 213 -0.47277
-214 LEU 211 GLU 213 -1.26235
-215 LEU 211 ILE 214 -0.68394
-216 MET 212 ILE 214 -1.28428
-217 MET 212 ALA 215 -0.58638
-218 GLU 213 ALA 215 -0.97325
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.57755
- 2 VAL 7 THR 29 -0.58870
- 3 PRO 9 LYS 27 -0.37760
- 4 LEU 10 ALA 26 -0.46507
- 5 SER 11 ILE 25 -0.73761
- 6 SER 11 GLN 55 -0.92057
- 7 LEU 12 THR 23 -0.48008
- 8 LEU 12 LEU 54 -0.66717
- 9 GLY 13 THR 22 -0.41297
- 10 GLY 13 VAL 53 -0.55445
- 11 ILE 14 MET 21 -0.41346
- 12 GLU 15 VAL 20 -0.77662
- 13 THR 16 GLY 18 -1.29555
- 14 THR 16 LEU 221 -0.32521
- 15 GLY 19 ARG 60 -0.67864
- 16 VAL 20 LYS 59 -0.45818
- 17 ALA 26 ASN 28 -0.53430
- 18 PRO 32 ILE 91 -0.34928
- 19 THR 33 ASP 90 -0.46245
- 20 LYS 34 PHE 89 -0.43795
- 21 HIS 35 THR 88 -0.44504
- 22 SER 36 VAL 87 -0.44105
- 23 PHE 39 ARG 219 -0.88384
- 24 THR 41 LEU 220 -0.32720
- 25 ALA 42 ARG 80 -0.34566
- 26 GLU 43 ASN 45 -0.64447
- 27 GLU 43 PRO 79 -0.83372
- 28 ASP 44 ALA 78 -0.30359
- 29 SER 47 GLY 74 -0.37937
- 30 ALA 48 LEU 72 -0.43832
- 31 VAL 49 THR 223 -0.80836
- 32 SER 50 PHE 70 -0.67633
- 33 ILE 51 GLN 69 -0.84665
- 34 HIS 52 GLY 68 -0.62857
- 35 VAL 53 SER 66 -0.89585
- 36 LEU 54 LYS 65 -0.56742
- 37 GLN 55 ASN 64 -0.31462
- 38 ARG 60 ALA 62 -0.94755
- 39 ALA 61 ASP 63 -0.83764
- 40 ILE 85 ALA 101 -0.49776
- 41 PHE 89 HIS 98 -0.43595
- 42 ASP 90 LEU 97 -0.70099
- 43 ILE 91 GLY 95 -0.48568
- 44 ASP 92 ASP 94 -0.94251
- 45 ILE 96 ILE 114 -0.35177
- 46 LEU 97 THR 113 -0.51497
- 47 HIS 98 ILE 112 -0.55094
- 48 VAL 99 LYS 111 -0.48205
- 49 SER 100 GLN 110 -0.53220
- 50 ALA 101 LYS 108 -0.33474
- 51 LYS 102 GLY 107 -0.53255
- 52 ASP 103 ASN 105 -0.73082
- 53 LYS 115 SER 117 -0.88813
- 54 LEU 120 GLU 124 -0.46676
- 55 ASN 121 ASP 123 -1.10824
- 56 ASN 121 GLU 124 -0.73179
- 57 GLU 122 GLU 124 -1.84027
- 58 GLU 122 ILE 125 -0.55212
- 59 ASP 123 ILE 125 -0.94705
- 60 ASP 123 GLN 126 -0.40883
- 61 GLU 124 GLN 126 -1.21389
- 62 GLU 124 LYS 127 -0.65460
- 63 ILE 125 LYS 127 -1.81537
- 64 ILE 125 MET 128 -0.42727
- 65 GLN 126 MET 128 -1.37646
- 66 GLN 126 VAL 129 -0.68827
- 67 LYS 127 VAL 129 -1.29722
- 68 LYS 127 ARG 130 -0.44939
- 69 MET 128 ARG 130 -0.70473
- 70 MET 128 ASP 131 -0.40803
- 71 VAL 129 ASP 131 -1.10640
- 72 ASP 131 GLU 133 -1.18035
- 73 ASP 131 ALA 134 -0.39770
- 74 ALA 132 ALA 134 -0.82107
- 75 ALA 132 ASN 135 -0.66864
- 76 GLU 133 ASN 135 -1.95278
- 77 ASN 135 GLU 137 -1.07551
- 78 ASN 135 ALA 138 -0.46561
- 79 ALA 136 ALA 138 -1.07941
- 80 ALA 136 ASP 139 -0.57523
- 81 GLU 137 ASP 139 -2.17367
- 82 GLU 137 ARG 140 -0.72052
- 83 ALA 138 ARG 140 -1.23338
- 84 ALA 138 LYS 141 -0.63003
- 85 ASP 139 LYS 141 -1.18580
- 86 ASP 139 PHE 142 -0.34404
- 87 ARG 140 PHE 142 -0.63475
- 88 ARG 140 GLU 143 -0.42822
- 89 LYS 141 GLU 143 -1.40417
- 90 LYS 141 GLU 144 -0.40668
- 91 PHE 142 GLU 144 -0.86241
- 92 PHE 142 LEU 145 -0.40800
- 93 GLU 143 LEU 145 -1.79441
- 94 GLU 143 VAL 146 -0.43814
- 95 GLU 144 VAL 146 -0.68531
- 96 GLU 144 GLN 147 -0.37387
- 97 LEU 145 GLN 147 -1.21073
- 98 LEU 145 THR 148 -0.36125
- 99 VAL 146 THR 148 -0.66646
-100 VAL 146 ARG 149 -0.40948
-101 GLN 147 ARG 149 -1.07633
-102 GLN 147 ASN 150 -0.42948
-103 THR 148 ASN 150 -0.88384
-104 THR 148 GLN 151 -0.32466
-105 ARG 149 GLN 151 -1.76763
-106 ARG 149 GLY 152 -0.57233
-107 ASN 150 GLY 152 -1.11447
-108 ASN 150 ASP 153 -0.35052
-109 GLN 151 ASP 153 -1.09148
-110 GLN 151 HIS 154 -0.55001
-111 GLY 152 HIS 154 -1.83420
-112 GLY 152 LEU 155 -0.76236
-113 ASP 153 LEU 155 -1.28338
-114 ASP 153 LEU 156 -0.54949
-115 HIS 154 LEU 156 -1.03276
-116 HIS 154 HIS 157 -0.52384
-117 LEU 155 HIS 157 -0.95236
-118 LEU 155 SER 158 -0.49636
-119 LEU 156 SER 158 -0.97870
-120 LEU 156 THR 159 -0.56311
-121 HIS 157 THR 159 -1.01285
-122 SER 158 LYS 161 -0.30973
-123 THR 159 LYS 161 -1.14458
-124 THR 159 GLN 162 -0.31142
-125 ARG 160 GLN 162 -0.52562
-126 LYS 161 VAL 163 -1.62954
-127 LYS 161 GLU 164 -0.41991
-128 GLN 162 GLU 164 -0.69670
-129 GLN 162 GLU 165 -0.30143
-130 VAL 163 GLU 165 -1.08503
-131 VAL 163 ALA 166 -0.45771
-132 GLU 164 ALA 166 -1.42391
-133 ALA 166 ASP 168 -1.05299
-134 ALA 166 LYS 169 -0.49755
-135 GLY 167 LYS 169 -0.72810
-136 PRO 171 ASP 173 -1.24533
-137 PRO 171 ASP 174 -0.64070
-138 ALA 172 ASP 174 -1.35068
-139 ALA 172 LYS 175 -0.44980
-140 ASP 173 LYS 175 -0.83920
-141 ASP 174 THR 176 -0.79558
-142 LYS 175 ALA 177 -0.80693
-143 LYS 175 ILE 178 -0.40894
-144 THR 176 ILE 178 -1.04335
-145 THR 176 GLU 179 -0.41152
-146 ALA 177 GLU 179 -1.01008
-147 ALA 177 SER 180 -0.55568
-148 ILE 178 SER 180 -1.43018
-149 ILE 178 ALA 181 -0.61495
-150 GLU 179 ALA 181 -1.03423
-151 GLU 179 LEU 182 -0.40154
-152 SER 180 LEU 182 -1.00935
-153 SER 180 THR 183 -0.41066
-154 ALA 181 THR 183 -1.13266
-155 ALA 181 ALA 184 -0.48453
-156 LEU 182 ALA 184 -1.14706
-157 LEU 182 LEU 185 -0.50663
-158 THR 183 LEU 185 -1.19645
-159 THR 183 GLU 186 -0.45220
-160 ALA 184 GLU 186 -1.13711
-161 ALA 184 THR 187 -0.56998
-162 LEU 185 THR 187 -1.31563
-163 LEU 185 ALA 188 -0.55110
-164 GLU 186 ALA 188 -1.08533
-165 GLU 186 LEU 189 -0.35489
-166 THR 187 LEU 189 -1.06136
-167 ALA 188 LYS 190 -0.72414
-168 ASP 193 ALA 195 -1.06387
-169 ASP 193 ALA 196 -0.41077
-170 LYS 194 ALA 196 -1.07286
-171 LYS 194 ILE 197 -0.57018
-172 ALA 195 ILE 197 -1.39137
-173 ALA 195 GLU 198 -0.82196
-174 ALA 196 GLU 198 -1.38056
-175 ALA 196 ALA 199 -0.41229
-176 ILE 197 ALA 199 -0.79409
-177 ILE 197 LYS 200 -0.37721
-178 GLU 198 LYS 200 -0.95002
-179 GLU 198 MET 201 -0.35642
-180 ALA 199 MET 201 -0.90478
-181 ALA 199 GLN 202 -0.43129
-182 LYS 200 GLN 202 -1.88213
-183 LYS 200 GLU 203 -0.60512
-184 MET 201 GLU 203 -1.20125
-185 MET 201 LEU 204 -0.53174
-186 GLN 202 LEU 204 -1.46938
-187 GLN 202 ALA 205 -0.70019
-188 GLU 203 ALA 205 -1.33039
-189 GLU 203 GLN 206 -0.38375
-190 LEU 204 GLN 206 -0.91508
-191 LEU 204 VAL 207 -0.36498
-192 ALA 205 VAL 207 -0.66996
-193 SER 208 LYS 210 -0.94740
-194 SER 208 LEU 211 -0.37310
-195 GLN 209 LEU 211 -0.83514
-196 GLN 209 MET 212 -0.34813
-197 LYS 210 MET 212 -1.19726
-198 LYS 210 GLU 213 -0.47277
-199 LEU 211 GLU 213 -1.26235
-200 LEU 211 ILE 214 -0.68394
-201 MET 212 ILE 214 -1.28428
-202 MET 212 ALA 215 -0.58638
-203 GLU 213 ALA 215 -0.97325
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 174 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 10 13 55 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 41 44 80 77
-antiparallel beta 6 49 52 70 67
-antiparallel beta 7 52 55 66 63
-antiparallel beta 8 95 100 114 109
- UNRES seq:
- beta 9 12 28 25
- beta 11 14 56 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 42 45 81 78
- beta 50 53 71 68
- beta 53 56 67 64
- beta 96 101 115 110
- helix 122 133
- helix 136 161
- helix 175 191
- helix 194 209
- helix 210 216
- roznica 0.396525806887690 1
- roznica 0.396159137182130 1
- roznica 0.395764332696662 1
- roznica 0.395342532317185 1
- roznica 0.394894918686469 1
- roznica 0.394422710229787 1
- roznica 0.393927153484126 1
- roznica 0.393409515751600 1
- roznica 0.392871078045817 1
- roznica 0.392313128379294 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 ILE 51
- 40 ILE 14 HIS 52
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 GLY 19 ALA 61
- 54 VAL 20 LYS 59
- 55 VAL 20 ARG 60
- 56 THR 23 ILE 25
- 57 ALA 26 ASN 28
- 58 LYS 27 THR 29
- 59 THR 30 PRO 32
- 60 ILE 31 ILE 91
- 61 ILE 31 ASP 92
- 62 PRO 32 ASP 90
- 63 PRO 32 ILE 91
- 64 THR 33 PHE 89
- 65 THR 33 ASP 90
- 66 LYS 34 THR 88
- 67 LYS 34 PHE 89
- 68 HIS 35 VAL 87
- 69 HIS 35 THR 88
- 70 SER 36 GLU 86
- 71 SER 36 VAL 87
- 72 GLN 37 GLU 86
- 73 VAL 38 GLN 84
- 74 VAL 38 ASN 218
- 75 PHE 39 PRO 83
- 76 PHE 39 GLN 84
- 77 PHE 39 ASN 218
- 78 PHE 39 ARG 219
- 79 PHE 39 LEU 220
- 80 SER 40 ALA 42
- 81 SER 40 ARG 80
- 82 SER 40 GLY 81
- 83 SER 40 MET 82
- 84 SER 40 PRO 83
- 85 SER 40 ARG 219
- 86 SER 40 LEU 220
- 87 THR 41 GLU 43
- 88 THR 41 ARG 80
- 89 THR 41 LEU 220
- 90 THR 41 LEU 221
- 91 ALA 42 PRO 79
- 92 ALA 42 ARG 80
- 93 GLU 43 ASN 45
- 94 GLU 43 PRO 79
- 95 GLU 43 ARG 80
- 96 ASP 44 GLN 46
- 97 ASP 44 PRO 77
- 98 ASP 44 ALA 78
- 99 ASP 44 PRO 79
-100 ASN 45 SER 47
-101 ASN 45 PRO 77
-102 GLN 46 ALA 48
-103 SER 47 ASP 73
-104 SER 47 GLY 74
-105 ALA 48 ASN 71
-106 ALA 48 LEU 72
-107 ALA 48 ASP 73
-108 ALA 48 THR 223
-109 VAL 49 PHE 70
-110 VAL 49 ASN 71
-111 VAL 49 LEU 222
-112 VAL 49 THR 223
-113 SER 50 GLN 69
-114 SER 50 PHE 70
-115 ILE 51 GLY 68
-116 ILE 51 GLN 69
-117 HIS 52 SER 66
-118 HIS 52 LEU 67
-119 HIS 52 GLY 68
-120 HIS 52 GLN 69
-121 VAL 53 LYS 65
-122 VAL 53 SER 66
-123 VAL 53 LEU 67
-124 LEU 54 ASN 64
-125 LEU 54 LYS 65
-126 LEU 54 SER 66
-127 GLN 55 ASN 64
-128 GLY 56 ARG 58
-129 GLU 57 LYS 59
-130 ARG 58 ARG 60
-131 LYS 59 ALA 61
-132 ARG 60 ALA 62
-133 ARG 60 ASP 63
-134 ALA 61 ASP 63
-135 ALA 62 ASN 64
-136 LYS 65 LEU 67
-137 SER 66 GLY 68
-138 ILE 75 PRO 77
-139 ALA 78 ARG 80
-140 PRO 79 GLY 81
-141 ARG 80 MET 82
-142 GLY 81 PRO 83
-143 ILE 85 ALA 101
-144 ILE 85 LYS 102
-145 GLU 86 SER 100
-146 GLU 86 ALA 101
-147 VAL 87 VAL 99
-148 VAL 87 SER 100
-149 THR 88 HIS 98
-150 THR 88 VAL 99
-151 PHE 89 LEU 97
-152 PHE 89 HIS 98
-153 ASP 90 ILE 96
-154 ASP 90 LEU 97
-155 ILE 91 ALA 93
-156 ILE 91 ASP 94
-157 ILE 91 GLY 95
-158 ILE 91 ILE 96
-159 ILE 91 LEU 97
-160 ASP 92 ASP 94
-161 ASP 92 GLY 95
-162 ALA 93 GLY 95
-163 ASP 94 ILE 96
-164 GLY 95 LYS 115
-165 ILE 96 THR 113
-166 ILE 96 ILE 114
-167 ILE 96 LYS 115
-168 LEU 97 ILE 112
-169 LEU 97 THR 113
-170 HIS 98 LYS 111
-171 HIS 98 ILE 112
-172 HIS 98 THR 113
-173 VAL 99 GLN 110
-174 VAL 99 LYS 111
-175 SER 100 GLU 109
-176 SER 100 GLN 110
-177 ALA 101 LYS 108
-178 ALA 101 GLU 109
-179 LYS 102 LYS 104
-180 LYS 102 SER 106
-181 LYS 102 GLY 107
-182 LYS 102 LYS 108
-183 ASP 103 ASN 105
-184 ASP 103 SER 106
-185 LYS 104 SER 106
-186 ASN 105 GLY 107
-187 ILE 114 ALA 116
-188 ILE 114 SER 117
-189 LYS 115 SER 117
-190 ALA 116 SER 118
-191 LEU 120 GLU 122
-192 LEU 120 ASP 123
-193 LEU 120 GLU 124
-194 ASN 121 ASP 123
-195 ASN 121 GLU 124
-196 ASN 121 ILE 125
-197 GLU 122 GLU 124
-198 GLU 122 ILE 125
-199 ASP 123 ILE 125
-200 ASP 123 GLN 126
-201 ASP 123 LYS 127
-202 GLU 124 GLN 126
-203 GLU 124 LYS 127
-204 ILE 125 LYS 127
-205 ILE 125 MET 128
-206 GLN 126 MET 128
-207 GLN 126 VAL 129
-208 GLN 126 ARG 130
-209 LYS 127 VAL 129
-210 LYS 127 ARG 130
-211 LYS 127 ASP 131
-212 MET 128 ARG 130
-213 MET 128 ASP 131
-214 VAL 129 ASP 131
-215 VAL 129 ALA 132
-216 ARG 130 ALA 132
-217 ARG 130 GLU 133
-218 ASP 131 GLU 133
-219 ASP 131 ALA 134
-220 ASP 131 ASN 135
-221 ALA 132 ALA 134
-222 ALA 132 ASN 135
-223 GLU 133 ASN 135
-224 ALA 134 ALA 136
-225 ASN 135 GLU 137
-226 ASN 135 ALA 138
-227 ALA 136 ALA 138
-228 ALA 136 ASP 139
-229 GLU 137 ASP 139
-230 GLU 137 ARG 140
-231 GLU 137 LYS 141
-232 ALA 138 ARG 140
-233 ALA 138 LYS 141
-234 ALA 138 PHE 142
-235 ASP 139 LYS 141
-236 ASP 139 PHE 142
-237 ASP 139 GLU 143
-238 ARG 140 PHE 142
-239 ARG 140 GLU 143
-240 LYS 141 GLU 143
-241 LYS 141 GLU 144
-242 PHE 142 GLU 144
-243 PHE 142 LEU 145
-244 GLU 143 LEU 145
-245 GLU 143 VAL 146
-246 GLU 144 VAL 146
-247 GLU 144 GLN 147
-248 LEU 145 GLN 147
-249 LEU 145 THR 148
-250 LEU 145 ARG 149
-251 VAL 146 THR 148
-252 VAL 146 ARG 149
-253 VAL 146 ASN 150
-254 GLN 147 ARG 149
-255 GLN 147 ASN 150
-256 THR 148 ASN 150
-257 THR 148 GLN 151
-258 ARG 149 GLN 151
-259 ARG 149 GLY 152
-260 ASN 150 GLY 152
-261 ASN 150 ASP 153
-262 GLN 151 ASP 153
-263 GLN 151 HIS 154
-264 GLN 151 LEU 155
-265 GLY 152 HIS 154
-266 GLY 152 LEU 155
-267 GLY 152 LEU 156
-268 ASP 153 LEU 155
-269 ASP 153 LEU 156
-270 ASP 153 HIS 157
-271 HIS 154 LEU 156
-272 HIS 154 HIS 157
-273 HIS 154 SER 158
-274 LEU 155 HIS 157
-275 LEU 155 SER 158
-276 LEU 155 THR 159
-277 LEU 156 SER 158
-278 LEU 156 THR 159
-279 HIS 157 THR 159
-280 HIS 157 ARG 160
-281 SER 158 ARG 160
-282 SER 158 LYS 161
-283 SER 158 GLN 162
-284 THR 159 LYS 161
-285 THR 159 GLN 162
-286 ARG 160 GLN 162
-287 ARG 160 VAL 163
-288 LYS 161 VAL 163
-289 LYS 161 GLU 164
-290 GLN 162 GLU 164
-291 GLN 162 GLU 165
-292 VAL 163 GLU 165
-293 VAL 163 ALA 166
-294 GLU 164 ALA 166
-295 GLU 165 GLY 167
-296 ALA 166 ASP 168
-297 ALA 166 LYS 169
-298 GLY 167 LYS 169
-299 ASP 168 LEU 170
-300 LEU 170 ALA 172
-301 LEU 170 ASP 173
-302 LEU 170 ASP 174
-303 PRO 171 ASP 173
-304 PRO 171 ASP 174
-305 PRO 171 LYS 175
-306 ALA 172 ASP 174
-307 ALA 172 LYS 175
-308 ASP 173 LYS 175
-309 ASP 173 THR 176
-310 ASP 174 THR 176
-311 ASP 174 ALA 177
-312 LYS 175 ALA 177
-313 LYS 175 ILE 178
-314 THR 176 ILE 178
-315 THR 176 GLU 179
-316 ALA 177 GLU 179
-317 ALA 177 SER 180
-318 ALA 177 ALA 181
-319 ILE 178 SER 180
-320 ILE 178 ALA 181
-321 ILE 178 LEU 182
-322 GLU 179 ALA 181
-323 GLU 179 LEU 182
-324 SER 180 LEU 182
-325 SER 180 THR 183
-326 ALA 181 THR 183
-327 ALA 181 ALA 184
-328 LEU 182 ALA 184
-329 LEU 182 LEU 185
-330 THR 183 LEU 185
-331 THR 183 GLU 186
-332 ALA 184 GLU 186
-333 ALA 184 THR 187
-334 ALA 184 ALA 188
-335 LEU 185 THR 187
-336 LEU 185 ALA 188
-337 GLU 186 ALA 188
-338 GLU 186 LEU 189
-339 THR 187 LEU 189
-340 THR 187 LYS 190
-341 ALA 188 LYS 190
-342 LEU 189 GLY 191
-343 GLY 191 ASP 193
-344 GLU 192 LYS 194
-345 ASP 193 ALA 195
-346 ASP 193 ALA 196
-347 LYS 194 ALA 196
-348 LYS 194 ILE 197
-349 LYS 194 GLU 198
-350 ALA 195 ILE 197
-351 ALA 195 GLU 198
-352 ALA 195 ALA 199
-353 ALA 196 GLU 198
-354 ALA 196 ALA 199
-355 ILE 197 ALA 199
-356 ILE 197 LYS 200
-357 GLU 198 LYS 200
-358 GLU 198 MET 201
-359 ALA 199 MET 201
-360 ALA 199 GLN 202
-361 LYS 200 GLN 202
-362 LYS 200 GLU 203
-363 LYS 200 LEU 204
-364 MET 201 GLU 203
-365 MET 201 LEU 204
-366 MET 201 ALA 205
-367 GLN 202 LEU 204
-368 GLN 202 ALA 205
-369 GLU 203 ALA 205
-370 GLU 203 GLN 206
-371 LEU 204 GLN 206
-372 LEU 204 VAL 207
-373 ALA 205 VAL 207
-374 ALA 205 SER 208
-375 GLN 206 SER 208
-376 VAL 207 GLN 209
-377 SER 208 LYS 210
-378 SER 208 LEU 211
-379 GLN 209 LEU 211
-380 GLN 209 MET 212
-381 LYS 210 MET 212
-382 LYS 210 GLU 213
-383 LYS 210 ILE 214
-384 LEU 211 GLU 213
-385 LEU 211 ILE 214
-386 LEU 211 ALA 215
-387 MET 212 ILE 214
-388 MET 212 ALA 215
-389 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -211.866500158685
- VDW energy between peptide-group centers: -384.445171324366
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.57958
- 2 VAL 7 ASN 28 -0.58485
- 3 VAL 7 THR 29 -0.59093
- 4 PRO 9 LYS 27 -0.37859
- 5 LEU 10 ALA 26 -0.46162
- 6 LEU 10 GLN 55 -0.48880
- 7 SER 11 ILE 25 -0.74419
- 8 SER 11 GLN 55 -0.91888
- 9 LEU 12 THR 23 -0.48174
- 10 LEU 12 LEU 24 -0.38466
- 11 LEU 12 LEU 54 -0.66840
- 12 GLY 13 MET 21 -0.32003
- 13 GLY 13 THR 22 -0.40901
- 14 GLY 13 VAL 53 -0.55645
- 15 ILE 14 MET 21 -0.41213
- 16 GLU 15 GLY 19 -0.47800
- 17 GLU 15 VAL 20 -0.77686
- 18 THR 16 GLY 18 -1.29841
- 19 THR 16 LEU 221 -0.32250
- 20 GLY 19 ARG 60 -0.68525
- 21 VAL 20 LYS 59 -0.45875
- 22 VAL 20 ARG 60 -0.61118
- 23 ALA 26 ASN 28 -0.53742
- 24 PRO 32 ILE 91 -0.35336
- 25 THR 33 ASP 90 -0.46503
- 26 LYS 34 THR 88 -0.31605
- 27 LYS 34 PHE 89 -0.44085
- 28 HIS 35 THR 88 -0.44685
- 29 SER 36 VAL 87 -0.43669
- 30 PHE 39 ARG 219 -0.87912
- 31 THR 41 ARG 80 -0.31604
- 32 THR 41 LEU 220 -0.32478
- 33 ALA 42 ARG 80 -0.33471
- 34 GLU 43 ASN 45 -0.64835
- 35 GLU 43 PRO 79 -0.79478
- 36 ASP 44 ALA 78 -0.30304
- 37 SER 47 ASP 73 -0.32061
- 38 SER 47 GLY 74 -0.37899
- 39 ALA 48 LEU 72 -0.43643
- 40 VAL 49 THR 223 -0.80936
- 41 SER 50 PHE 70 -0.68041
- 42 ILE 51 GLN 69 -0.85198
- 43 HIS 52 GLY 68 -0.62647
- 44 VAL 53 SER 66 -0.89138
- 45 LEU 54 ASN 64 -0.32808
- 46 LEU 54 LYS 65 -0.56789
- 47 GLN 55 ASN 64 -0.31306
- 48 ARG 60 ALA 62 -0.94728
- 49 ALA 61 ASP 63 -0.83316
- 50 ILE 85 ALA 101 -0.49771
- 51 ILE 85 LYS 102 -0.31810
- 52 GLU 86 ALA 101 -0.31830
- 53 PHE 89 HIS 98 -0.43619
- 54 ASP 90 LEU 97 -0.69681
- 55 ILE 91 GLY 95 -0.48266
- 56 ILE 91 ILE 96 -0.42842
- 57 ASP 92 ASP 94 -0.93192
- 58 ILE 96 ILE 114 -0.34977
- 59 LEU 97 THR 113 -0.51832
- 60 HIS 98 ILE 112 -0.55744
- 61 VAL 99 LYS 111 -0.47542
- 62 SER 100 GLU 109 -0.40736
- 63 SER 100 GLN 110 -0.52843
- 64 ALA 101 LYS 108 -0.33150
- 65 ALA 101 GLU 109 -0.30224
- 66 LYS 102 GLY 107 -0.52831
- 67 ASP 103 ASN 105 -0.72349
- 68 LYS 115 SER 117 -0.88571
- 69 LEU 120 GLU 124 -0.46323
- 70 ASN 121 ASP 123 -1.10283
- 71 ASN 121 GLU 124 -0.70928
- 72 GLU 122 GLU 124 -1.77513
- 73 GLU 122 ILE 125 -0.54687
- 74 ASP 123 ILE 125 -0.96484
- 75 ASP 123 GLN 126 -0.41629
- 76 GLU 124 GLN 126 -1.24471
- 77 GLU 124 LYS 127 -0.65536
- 78 ILE 125 LYS 127 -1.79317
- 79 ILE 125 MET 128 -0.42844
- 80 GLN 126 MET 128 -1.36513
- 81 GLN 126 VAL 129 -0.68340
- 82 LYS 127 VAL 129 -1.32902
- 83 LYS 127 ARG 130 -0.45394
- 84 MET 128 ARG 130 -0.71138
- 85 MET 128 ASP 131 -0.40651
- 86 VAL 129 ASP 131 -1.10141
- 87 ASP 131 GLU 133 -1.21642
- 88 ASP 131 ALA 134 -0.40293
- 89 ALA 132 ALA 134 -0.83063
- 90 ALA 132 ASN 135 -0.64649
- 91 GLU 133 ASN 135 -1.83024
- 92 ASN 135 GLU 137 -1.12231
- 93 ASN 135 ALA 138 -0.47789
- 94 ALA 136 ALA 138 -1.08021
- 95 ALA 136 ASP 139 -0.57692
- 96 GLU 137 ASP 139 -2.10940
- 97 GLU 137 ARG 140 -0.70770
- 98 ALA 138 ARG 140 -1.23741
- 99 ALA 138 LYS 141 -0.62655
-100 ASP 139 LYS 141 -1.18640
-101 ASP 139 PHE 142 -0.34998
-102 ARG 140 PHE 142 -0.64500
-103 ARG 140 GLU 143 -0.43455
-104 LYS 141 GLU 143 -1.42791
-105 LYS 141 GLU 144 -0.40926
-106 PHE 142 GLU 144 -0.86042
-107 PHE 142 LEU 145 -0.40564
-108 GLU 143 LEU 145 -1.74573
-109 GLU 143 VAL 146 -0.43281
-110 GLU 144 VAL 146 -0.68744
-111 GLU 144 GLN 147 -0.36951
-112 LEU 145 GLN 147 -1.19312
-113 LEU 145 THR 148 -0.36244
-114 VAL 146 THR 148 -0.66825
-115 VAL 146 ARG 149 -0.41503
-116 GLN 147 ARG 149 -1.09686
-117 GLN 147 ASN 150 -0.43258
-118 THR 148 ASN 150 -0.88904
-119 THR 148 GLN 151 -0.32858
-120 ARG 149 GLN 151 -1.73681
-121 ARG 149 GLY 152 -0.56193
-122 ASN 150 GLY 152 -1.10980
-123 ASN 150 ASP 153 -0.35159
-124 GLN 151 ASP 153 -1.09567
-125 GLN 151 HIS 154 -0.55113
-126 GLY 152 HIS 154 -1.81138
-127 GLY 152 LEU 155 -0.75955
-128 ASP 153 LEU 155 -1.28313
-129 ASP 153 LEU 156 -0.55132
-130 HIS 154 LEU 156 -1.02964
-131 HIS 154 HIS 157 -0.52442
-132 LEU 155 HIS 157 -0.95517
-133 LEU 155 SER 158 -0.49753
-134 LEU 156 SER 158 -0.97313
-135 LEU 156 THR 159 -0.55451
-136 HIS 157 THR 159 -1.00903
-137 SER 158 LYS 161 -0.31933
-138 THR 159 LYS 161 -1.16941
-139 THR 159 GLN 162 -0.31370
-140 ARG 160 GLN 162 -0.52858
-141 LYS 161 VAL 163 -1.57912
-142 LYS 161 GLU 164 -0.41689
-143 GLN 162 GLU 164 -0.72205
-144 GLN 162 GLU 165 -0.30795
-145 VAL 163 GLU 165 -1.09816
-146 VAL 163 ALA 166 -0.45530
-147 GLU 164 ALA 166 -1.40042
-148 ALA 166 ASP 168 -1.04905
-149 ALA 166 LYS 169 -0.49520
-150 GLY 167 LYS 169 -0.72309
-151 PRO 171 ASP 173 -1.24324
-152 PRO 171 ASP 174 -0.63882
-153 ALA 172 ASP 174 -1.35387
-154 ALA 172 LYS 175 -0.44777
-155 ASP 173 LYS 175 -0.83466
-156 ASP 174 THR 176 -0.79674
-157 LYS 175 ALA 177 -0.81380
-158 LYS 175 ILE 178 -0.40991
-159 THR 176 ILE 178 -1.03885
-160 THR 176 GLU 179 -0.40990
-161 ALA 177 GLU 179 -1.01045
-162 ALA 177 SER 180 -0.55244
-163 ILE 178 SER 180 -1.42336
-164 ILE 178 ALA 181 -0.61492
-165 GLU 179 ALA 181 -1.04665
-166 GLU 179 LEU 182 -0.40800
-167 SER 180 LEU 182 -1.01803
-168 SER 180 THR 183 -0.41446
-169 ALA 181 THR 183 -1.13643
-170 ALA 181 ALA 184 -0.48586
-171 LEU 182 ALA 184 -1.14619
-172 LEU 182 LEU 185 -0.50585
-173 THR 183 LEU 185 -1.19137
-174 THR 183 GLU 186 -0.44901
-175 ALA 184 GLU 186 -1.13669
-176 ALA 184 THR 187 -0.57172
-177 LEU 185 THR 187 -1.31825
-178 LEU 185 ALA 188 -0.55572
-179 GLU 186 ALA 188 -1.09638
-180 GLU 186 LEU 189 -0.35741
-181 THR 187 LEU 189 -1.05155
-182 ALA 188 LYS 190 -0.72037
-183 ASP 193 ALA 195 -1.05011
-184 ASP 193 ALA 196 -0.40854
-185 LYS 194 ALA 196 -1.07382
-186 LYS 194 ILE 197 -0.56955
-187 ALA 195 ILE 197 -1.38818
-188 ALA 195 GLU 198 -0.82183
-189 ALA 196 GLU 198 -1.38292
-190 ALA 196 ALA 199 -0.41693
-191 ILE 197 ALA 199 -0.79190
-192 ILE 197 LYS 200 -0.38269
-193 GLU 198 LYS 200 -0.97564
-194 GLU 198 MET 201 -0.36043
-195 ALA 199 MET 201 -0.88944
-196 ALA 199 GLN 202 -0.42996
-197 LYS 200 GLN 202 -1.86216
-198 LYS 200 GLU 203 -0.60092
-199 MET 201 GLU 203 -1.20068
-200 MET 201 LEU 204 -0.53300
-201 GLN 202 LEU 204 -1.46732
-202 GLN 202 ALA 205 -0.69880
-203 GLU 203 ALA 205 -1.33365
-204 GLU 203 GLN 206 -0.38388
-205 LEU 204 GLN 206 -0.91438
-206 LEU 204 VAL 207 -0.36629
-207 ALA 205 VAL 207 -0.67227
-208 SER 208 LYS 210 -0.94041
-209 SER 208 LEU 211 -0.37356
-210 GLN 209 LEU 211 -0.83662
-211 GLN 209 MET 212 -0.34885
-212 LYS 210 MET 212 -1.20008
-213 LYS 210 GLU 213 -0.47343
-214 LEU 211 GLU 213 -1.26742
-215 LEU 211 ILE 214 -0.68652
-216 MET 212 ILE 214 -1.28308
-217 MET 212 ALA 215 -0.59082
-218 GLU 213 ALA 215 -0.98344
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.57958
- 2 VAL 7 THR 29 -0.59093
- 3 PRO 9 LYS 27 -0.37859
- 4 LEU 10 ALA 26 -0.46162
- 5 SER 11 ILE 25 -0.74419
- 6 SER 11 GLN 55 -0.91888
- 7 LEU 12 THR 23 -0.48174
- 8 LEU 12 LEU 54 -0.66840
- 9 GLY 13 THR 22 -0.40901
- 10 GLY 13 VAL 53 -0.55645
- 11 ILE 14 MET 21 -0.41213
- 12 GLU 15 VAL 20 -0.77686
- 13 THR 16 GLY 18 -1.29841
- 14 THR 16 LEU 221 -0.32250
- 15 GLY 19 ARG 60 -0.68525
- 16 VAL 20 LYS 59 -0.45875
- 17 ALA 26 ASN 28 -0.53742
- 18 PRO 32 ILE 91 -0.35336
- 19 THR 33 ASP 90 -0.46503
- 20 LYS 34 PHE 89 -0.44085
- 21 HIS 35 THR 88 -0.44685
- 22 SER 36 VAL 87 -0.43669
- 23 PHE 39 ARG 219 -0.87912
- 24 THR 41 LEU 220 -0.32478
- 25 ALA 42 ARG 80 -0.33471
- 26 GLU 43 ASN 45 -0.64835
- 27 GLU 43 PRO 79 -0.79478
- 28 ASP 44 ALA 78 -0.30304
- 29 SER 47 GLY 74 -0.37899
- 30 ALA 48 LEU 72 -0.43643
- 31 VAL 49 THR 223 -0.80936
- 32 SER 50 PHE 70 -0.68041
- 33 ILE 51 GLN 69 -0.85198
- 34 HIS 52 GLY 68 -0.62647
- 35 VAL 53 SER 66 -0.89138
- 36 LEU 54 LYS 65 -0.56789
- 37 GLN 55 ASN 64 -0.31306
- 38 ARG 60 ALA 62 -0.94728
- 39 ALA 61 ASP 63 -0.83316
- 40 ILE 85 ALA 101 -0.49771
- 41 PHE 89 HIS 98 -0.43619
- 42 ASP 90 LEU 97 -0.69681
- 43 ILE 91 GLY 95 -0.48266
- 44 ASP 92 ASP 94 -0.93192
- 45 ILE 96 ILE 114 -0.34977
- 46 LEU 97 THR 113 -0.51832
- 47 HIS 98 ILE 112 -0.55744
- 48 VAL 99 LYS 111 -0.47542
- 49 SER 100 GLN 110 -0.52843
- 50 ALA 101 LYS 108 -0.33150
- 51 LYS 102 GLY 107 -0.52831
- 52 ASP 103 ASN 105 -0.72349
- 53 LYS 115 SER 117 -0.88571
- 54 LEU 120 GLU 124 -0.46323
- 55 ASN 121 ASP 123 -1.10283
- 56 ASN 121 GLU 124 -0.70928
- 57 GLU 122 GLU 124 -1.77513
- 58 GLU 122 ILE 125 -0.54687
- 59 ASP 123 ILE 125 -0.96484
- 60 ASP 123 GLN 126 -0.41629
- 61 GLU 124 GLN 126 -1.24471
- 62 GLU 124 LYS 127 -0.65536
- 63 ILE 125 LYS 127 -1.79317
- 64 ILE 125 MET 128 -0.42844
- 65 GLN 126 MET 128 -1.36513
- 66 GLN 126 VAL 129 -0.68340
- 67 LYS 127 VAL 129 -1.32902
- 68 LYS 127 ARG 130 -0.45394
- 69 MET 128 ARG 130 -0.71138
- 70 MET 128 ASP 131 -0.40651
- 71 VAL 129 ASP 131 -1.10141
- 72 ASP 131 GLU 133 -1.21642
- 73 ASP 131 ALA 134 -0.40293
- 74 ALA 132 ALA 134 -0.83063
- 75 ALA 132 ASN 135 -0.64649
- 76 GLU 133 ASN 135 -1.83024
- 77 ASN 135 GLU 137 -1.12231
- 78 ASN 135 ALA 138 -0.47789
- 79 ALA 136 ALA 138 -1.08021
- 80 ALA 136 ASP 139 -0.57692
- 81 GLU 137 ASP 139 -2.10940
- 82 GLU 137 ARG 140 -0.70770
- 83 ALA 138 ARG 140 -1.23741
- 84 ALA 138 LYS 141 -0.62655
- 85 ASP 139 LYS 141 -1.18640
- 86 ASP 139 PHE 142 -0.34998
- 87 ARG 140 PHE 142 -0.64500
- 88 ARG 140 GLU 143 -0.43455
- 89 LYS 141 GLU 143 -1.42791
- 90 LYS 141 GLU 144 -0.40926
- 91 PHE 142 GLU 144 -0.86042
- 92 PHE 142 LEU 145 -0.40564
- 93 GLU 143 LEU 145 -1.74573
- 94 GLU 143 VAL 146 -0.43281
- 95 GLU 144 VAL 146 -0.68744
- 96 GLU 144 GLN 147 -0.36951
- 97 LEU 145 GLN 147 -1.19312
- 98 LEU 145 THR 148 -0.36244
- 99 VAL 146 THR 148 -0.66825
-100 VAL 146 ARG 149 -0.41503
-101 GLN 147 ARG 149 -1.09686
-102 GLN 147 ASN 150 -0.43258
-103 THR 148 ASN 150 -0.88904
-104 THR 148 GLN 151 -0.32858
-105 ARG 149 GLN 151 -1.73681
-106 ARG 149 GLY 152 -0.56193
-107 ASN 150 GLY 152 -1.10980
-108 ASN 150 ASP 153 -0.35159
-109 GLN 151 ASP 153 -1.09567
-110 GLN 151 HIS 154 -0.55113
-111 GLY 152 HIS 154 -1.81138
-112 GLY 152 LEU 155 -0.75955
-113 ASP 153 LEU 155 -1.28313
-114 ASP 153 LEU 156 -0.55132
-115 HIS 154 LEU 156 -1.02964
-116 HIS 154 HIS 157 -0.52442
-117 LEU 155 HIS 157 -0.95517
-118 LEU 155 SER 158 -0.49753
-119 LEU 156 SER 158 -0.97313
-120 LEU 156 THR 159 -0.55451
-121 HIS 157 THR 159 -1.00903
-122 SER 158 LYS 161 -0.31933
-123 THR 159 LYS 161 -1.16941
-124 THR 159 GLN 162 -0.31370
-125 ARG 160 GLN 162 -0.52858
-126 LYS 161 VAL 163 -1.57912
-127 LYS 161 GLU 164 -0.41689
-128 GLN 162 GLU 164 -0.72205
-129 GLN 162 GLU 165 -0.30795
-130 VAL 163 GLU 165 -1.09816
-131 VAL 163 ALA 166 -0.45530
-132 GLU 164 ALA 166 -1.40042
-133 ALA 166 ASP 168 -1.04905
-134 ALA 166 LYS 169 -0.49520
-135 GLY 167 LYS 169 -0.72309
-136 PRO 171 ASP 173 -1.24324
-137 PRO 171 ASP 174 -0.63882
-138 ALA 172 ASP 174 -1.35387
-139 ALA 172 LYS 175 -0.44777
-140 ASP 173 LYS 175 -0.83466
-141 ASP 174 THR 176 -0.79674
-142 LYS 175 ALA 177 -0.81380
-143 LYS 175 ILE 178 -0.40991
-144 THR 176 ILE 178 -1.03885
-145 THR 176 GLU 179 -0.40990
-146 ALA 177 GLU 179 -1.01045
-147 ALA 177 SER 180 -0.55244
-148 ILE 178 SER 180 -1.42336
-149 ILE 178 ALA 181 -0.61492
-150 GLU 179 ALA 181 -1.04665
-151 GLU 179 LEU 182 -0.40800
-152 SER 180 LEU 182 -1.01803
-153 SER 180 THR 183 -0.41446
-154 ALA 181 THR 183 -1.13643
-155 ALA 181 ALA 184 -0.48586
-156 LEU 182 ALA 184 -1.14619
-157 LEU 182 LEU 185 -0.50585
-158 THR 183 LEU 185 -1.19137
-159 THR 183 GLU 186 -0.44901
-160 ALA 184 GLU 186 -1.13669
-161 ALA 184 THR 187 -0.57172
-162 LEU 185 THR 187 -1.31825
-163 LEU 185 ALA 188 -0.55572
-164 GLU 186 ALA 188 -1.09638
-165 GLU 186 LEU 189 -0.35741
-166 THR 187 LEU 189 -1.05155
-167 ALA 188 LYS 190 -0.72037
-168 ASP 193 ALA 195 -1.05011
-169 ASP 193 ALA 196 -0.40854
-170 LYS 194 ALA 196 -1.07382
-171 LYS 194 ILE 197 -0.56955
-172 ALA 195 ILE 197 -1.38818
-173 ALA 195 GLU 198 -0.82183
-174 ALA 196 GLU 198 -1.38292
-175 ALA 196 ALA 199 -0.41693
-176 ILE 197 ALA 199 -0.79190
-177 ILE 197 LYS 200 -0.38269
-178 GLU 198 LYS 200 -0.97564
-179 GLU 198 MET 201 -0.36043
-180 ALA 199 MET 201 -0.88944
-181 ALA 199 GLN 202 -0.42996
-182 LYS 200 GLN 202 -1.86216
-183 LYS 200 GLU 203 -0.60092
-184 MET 201 GLU 203 -1.20068
-185 MET 201 LEU 204 -0.53300
-186 GLN 202 LEU 204 -1.46732
-187 GLN 202 ALA 205 -0.69880
-188 GLU 203 ALA 205 -1.33365
-189 GLU 203 GLN 206 -0.38388
-190 LEU 204 GLN 206 -0.91438
-191 LEU 204 VAL 207 -0.36629
-192 ALA 205 VAL 207 -0.67227
-193 SER 208 LYS 210 -0.94041
-194 SER 208 LEU 211 -0.37356
-195 GLN 209 LEU 211 -0.83662
-196 GLN 209 MET 212 -0.34885
-197 LYS 210 MET 212 -1.20008
-198 LYS 210 GLU 213 -0.47343
-199 LEU 211 GLU 213 -1.26742
-200 LEU 211 ILE 214 -0.68652
-201 MET 212 ILE 214 -1.28308
-202 MET 212 ALA 215 -0.59082
-203 GLU 213 ALA 215 -0.98344
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 174 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 10 13 55 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 41 44 80 77
-antiparallel beta 6 49 52 70 67
-antiparallel beta 7 52 55 66 63
-antiparallel beta 8 95 100 114 109
- UNRES seq:
- beta 9 12 28 25
- beta 11 14 56 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 42 45 81 78
- beta 50 53 71 68
- beta 53 56 67 64
- beta 96 101 115 110
- helix 122 133
- helix 136 161
- helix 175 191
- helix 194 209
- helix 210 216
- roznica 0.391736891609751 1
- roznica 0.391143715130737 1
- roznica 0.390534871432005 1
- roznica 0.389911617008396 1
- roznica 0.389275187711502 1
- roznica 0.388626794582824 1
- roznica 0.387967620201703 1
- roznica 0.387298815538744 1
- roznica 0.386621497335166 1
- roznica 0.385936745996316 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 ILE 51
- 40 ILE 14 HIS 52
- 41 GLU 15 MET 17
- 42 GLU 15 GLY 18
- 43 GLU 15 GLY 19
- 44 GLU 15 VAL 20
- 45 GLU 15 MET 21
- 46 GLU 15 LEU 221
- 47 THR 16 GLY 18
- 48 THR 16 GLY 19
- 49 THR 16 LEU 220
- 50 THR 16 LEU 221
- 51 MET 17 GLY 19
- 52 GLY 19 LYS 59
- 53 GLY 19 ARG 60
- 54 GLY 19 ALA 61
- 55 VAL 20 LYS 59
- 56 VAL 20 ARG 60
- 57 THR 23 ILE 25
- 58 ALA 26 ASN 28
- 59 LYS 27 THR 29
- 60 THR 30 PRO 32
- 61 ILE 31 ILE 91
- 62 ILE 31 ASP 92
- 63 PRO 32 ASP 90
- 64 PRO 32 ILE 91
- 65 THR 33 PHE 89
- 66 THR 33 ASP 90
- 67 LYS 34 THR 88
- 68 LYS 34 PHE 89
- 69 HIS 35 VAL 87
- 70 HIS 35 THR 88
- 71 SER 36 GLU 86
- 72 SER 36 VAL 87
- 73 GLN 37 GLU 86
- 74 VAL 38 GLN 84
- 75 VAL 38 ASN 218
- 76 PHE 39 PRO 83
- 77 PHE 39 GLN 84
- 78 PHE 39 ASN 218
- 79 PHE 39 ARG 219
- 80 PHE 39 LEU 220
- 81 SER 40 ALA 42
- 82 SER 40 ARG 80
- 83 SER 40 GLY 81
- 84 SER 40 MET 82
- 85 SER 40 PRO 83
- 86 SER 40 ARG 219
- 87 SER 40 LEU 220
- 88 THR 41 GLU 43
- 89 THR 41 ARG 80
- 90 THR 41 LEU 220
- 91 THR 41 LEU 221
- 92 ALA 42 PRO 79
- 93 ALA 42 ARG 80
- 94 GLU 43 ASN 45
- 95 GLU 43 PRO 79
- 96 GLU 43 ARG 80
- 97 ASP 44 GLN 46
- 98 ASP 44 PRO 77
- 99 ASP 44 ALA 78
-100 ASP 44 PRO 79
-101 ASN 45 SER 47
-102 ASN 45 PRO 77
-103 GLN 46 ALA 48
-104 SER 47 ASP 73
-105 SER 47 GLY 74
-106 ALA 48 ASN 71
-107 ALA 48 LEU 72
-108 ALA 48 ASP 73
-109 ALA 48 THR 223
-110 VAL 49 PHE 70
-111 VAL 49 ASN 71
-112 VAL 49 LEU 222
-113 VAL 49 THR 223
-114 SER 50 GLN 69
-115 SER 50 PHE 70
-116 ILE 51 GLY 68
-117 ILE 51 GLN 69
-118 HIS 52 SER 66
-119 HIS 52 LEU 67
-120 HIS 52 GLY 68
-121 HIS 52 GLN 69
-122 VAL 53 LYS 65
-123 VAL 53 SER 66
-124 VAL 53 LEU 67
-125 LEU 54 ASN 64
-126 LEU 54 LYS 65
-127 LEU 54 SER 66
-128 GLN 55 ASN 64
-129 GLY 56 ARG 58
-130 GLU 57 LYS 59
-131 ARG 58 ARG 60
-132 LYS 59 ALA 61
-133 ARG 60 ALA 62
-134 ARG 60 ASP 63
-135 ALA 61 ASP 63
-136 ALA 62 ASN 64
-137 LYS 65 LEU 67
-138 SER 66 GLY 68
-139 ILE 75 PRO 77
-140 ALA 78 ARG 80
-141 PRO 79 GLY 81
-142 ARG 80 MET 82
-143 GLY 81 PRO 83
-144 ILE 85 ALA 101
-145 ILE 85 LYS 102
-146 GLU 86 SER 100
-147 GLU 86 ALA 101
-148 VAL 87 VAL 99
-149 VAL 87 SER 100
-150 THR 88 HIS 98
-151 THR 88 VAL 99
-152 PHE 89 LEU 97
-153 PHE 89 HIS 98
-154 ASP 90 ILE 96
-155 ASP 90 LEU 97
-156 ILE 91 ALA 93
-157 ILE 91 ASP 94
-158 ILE 91 GLY 95
-159 ILE 91 ILE 96
-160 ILE 91 LEU 97
-161 ASP 92 ASP 94
-162 ASP 92 GLY 95
-163 ALA 93 GLY 95
-164 ASP 94 ILE 96
-165 GLY 95 LYS 115
-166 ILE 96 THR 113
-167 ILE 96 ILE 114
-168 ILE 96 LYS 115
-169 LEU 97 ILE 112
-170 LEU 97 THR 113
-171 HIS 98 LYS 111
-172 HIS 98 ILE 112
-173 HIS 98 THR 113
-174 VAL 99 GLN 110
-175 VAL 99 LYS 111
-176 SER 100 GLU 109
-177 SER 100 GLN 110
-178 ALA 101 LYS 108
-179 ALA 101 GLU 109
-180 LYS 102 LYS 104
-181 LYS 102 SER 106
-182 LYS 102 GLY 107
-183 LYS 102 LYS 108
-184 ASP 103 ASN 105
-185 ASP 103 SER 106
-186 LYS 104 SER 106
-187 ASN 105 GLY 107
-188 ILE 114 ALA 116
-189 ILE 114 SER 117
-190 LYS 115 SER 117
-191 ALA 116 SER 118
-192 LEU 120 GLU 122
-193 LEU 120 ASP 123
-194 LEU 120 GLU 124
-195 ASN 121 ASP 123
-196 ASN 121 GLU 124
-197 ASN 121 ILE 125
-198 GLU 122 GLU 124
-199 GLU 122 ILE 125
-200 ASP 123 ILE 125
-201 ASP 123 GLN 126
-202 ASP 123 LYS 127
-203 GLU 124 GLN 126
-204 GLU 124 LYS 127
-205 ILE 125 LYS 127
-206 ILE 125 MET 128
-207 GLN 126 MET 128
-208 GLN 126 VAL 129
-209 GLN 126 ARG 130
-210 LYS 127 VAL 129
-211 LYS 127 ARG 130
-212 LYS 127 ASP 131
-213 MET 128 ARG 130
-214 MET 128 ASP 131
-215 VAL 129 ASP 131
-216 VAL 129 ALA 132
-217 ARG 130 ALA 132
-218 ARG 130 GLU 133
-219 ASP 131 GLU 133
-220 ASP 131 ALA 134
-221 ASP 131 ASN 135
-222 ALA 132 ALA 134
-223 ALA 132 ASN 135
-224 GLU 133 ASN 135
-225 ALA 134 ALA 136
-226 ASN 135 GLU 137
-227 ASN 135 ALA 138
-228 ALA 136 ALA 138
-229 ALA 136 ASP 139
-230 GLU 137 ASP 139
-231 GLU 137 ARG 140
-232 GLU 137 LYS 141
-233 ALA 138 ARG 140
-234 ALA 138 LYS 141
-235 ALA 138 PHE 142
-236 ASP 139 LYS 141
-237 ASP 139 PHE 142
-238 ASP 139 GLU 143
-239 ARG 140 PHE 142
-240 ARG 140 GLU 143
-241 LYS 141 GLU 143
-242 LYS 141 GLU 144
-243 PHE 142 GLU 144
-244 PHE 142 LEU 145
-245 GLU 143 LEU 145
-246 GLU 143 VAL 146
-247 GLU 144 VAL 146
-248 GLU 144 GLN 147
-249 LEU 145 GLN 147
-250 LEU 145 THR 148
-251 LEU 145 ARG 149
-252 VAL 146 THR 148
-253 VAL 146 ARG 149
-254 VAL 146 ASN 150
-255 GLN 147 ARG 149
-256 GLN 147 ASN 150
-257 THR 148 ASN 150
-258 THR 148 GLN 151
-259 ARG 149 GLN 151
-260 ARG 149 GLY 152
-261 ASN 150 GLY 152
-262 ASN 150 ASP 153
-263 GLN 151 ASP 153
-264 GLN 151 HIS 154
-265 GLN 151 LEU 155
-266 GLY 152 HIS 154
-267 GLY 152 LEU 155
-268 GLY 152 LEU 156
-269 ASP 153 LEU 155
-270 ASP 153 LEU 156
-271 ASP 153 HIS 157
-272 HIS 154 LEU 156
-273 HIS 154 HIS 157
-274 HIS 154 SER 158
-275 LEU 155 HIS 157
-276 LEU 155 SER 158
-277 LEU 155 THR 159
-278 LEU 156 SER 158
-279 LEU 156 THR 159
-280 HIS 157 THR 159
-281 HIS 157 ARG 160
-282 SER 158 ARG 160
-283 SER 158 LYS 161
-284 SER 158 GLN 162
-285 THR 159 LYS 161
-286 THR 159 GLN 162
-287 ARG 160 GLN 162
-288 ARG 160 VAL 163
-289 LYS 161 VAL 163
-290 LYS 161 GLU 164
-291 GLN 162 GLU 164
-292 GLN 162 GLU 165
-293 VAL 163 GLU 165
-294 VAL 163 ALA 166
-295 GLU 164 ALA 166
-296 GLU 165 GLY 167
-297 ALA 166 ASP 168
-298 ALA 166 LYS 169
-299 GLY 167 LYS 169
-300 ASP 168 LEU 170
-301 LEU 170 ALA 172
-302 LEU 170 ASP 173
-303 LEU 170 ASP 174
-304 PRO 171 ASP 173
-305 PRO 171 ASP 174
-306 PRO 171 LYS 175
-307 ALA 172 ASP 174
-308 ALA 172 LYS 175
-309 ASP 173 LYS 175
-310 ASP 173 THR 176
-311 ASP 174 THR 176
-312 ASP 174 ALA 177
-313 LYS 175 ALA 177
-314 LYS 175 ILE 178
-315 THR 176 ILE 178
-316 THR 176 GLU 179
-317 ALA 177 GLU 179
-318 ALA 177 SER 180
-319 ALA 177 ALA 181
-320 ILE 178 SER 180
-321 ILE 178 ALA 181
-322 ILE 178 LEU 182
-323 GLU 179 ALA 181
-324 GLU 179 LEU 182
-325 SER 180 LEU 182
-326 SER 180 THR 183
-327 ALA 181 THR 183
-328 ALA 181 ALA 184
-329 ALA 181 LEU 185
-330 LEU 182 ALA 184
-331 LEU 182 LEU 185
-332 THR 183 LEU 185
-333 THR 183 GLU 186
-334 ALA 184 GLU 186
-335 ALA 184 THR 187
-336 ALA 184 ALA 188
-337 LEU 185 THR 187
-338 LEU 185 ALA 188
-339 GLU 186 ALA 188
-340 GLU 186 LEU 189
-341 THR 187 LEU 189
-342 THR 187 LYS 190
-343 ALA 188 LYS 190
-344 LEU 189 GLY 191
-345 GLY 191 ASP 193
-346 GLU 192 LYS 194
-347 ASP 193 ALA 195
-348 ASP 193 ALA 196
-349 LYS 194 ALA 196
-350 LYS 194 ILE 197
-351 LYS 194 GLU 198
-352 ALA 195 ILE 197
-353 ALA 195 GLU 198
-354 ALA 195 ALA 199
-355 ALA 196 GLU 198
-356 ALA 196 ALA 199
-357 ILE 197 ALA 199
-358 ILE 197 LYS 200
-359 GLU 198 LYS 200
-360 GLU 198 MET 201
-361 ALA 199 MET 201
-362 ALA 199 GLN 202
-363 LYS 200 GLN 202
-364 LYS 200 GLU 203
-365 LYS 200 LEU 204
-366 MET 201 GLU 203
-367 MET 201 LEU 204
-368 MET 201 ALA 205
-369 GLN 202 LEU 204
-370 GLN 202 ALA 205
-371 GLU 203 ALA 205
-372 GLU 203 GLN 206
-373 LEU 204 GLN 206
-374 LEU 204 VAL 207
-375 ALA 205 VAL 207
-376 ALA 205 SER 208
-377 GLN 206 SER 208
-378 VAL 207 GLN 209
-379 SER 208 LYS 210
-380 SER 208 LEU 211
-381 GLN 209 LEU 211
-382 GLN 209 MET 212
-383 LYS 210 MET 212
-384 LYS 210 GLU 213
-385 LYS 210 ILE 214
-386 LEU 211 GLU 213
-387 LEU 211 ILE 214
-388 LEU 211 ALA 215
-389 MET 212 ILE 214
-390 MET 212 ALA 215
-391 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -211.585986205372
- VDW energy between peptide-group centers: -387.031073200793
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.58103
- 2 VAL 7 ASN 28 -0.58139
- 3 VAL 7 THR 29 -0.59304
- 4 PRO 9 LYS 27 -0.37968
- 5 LEU 10 ALA 26 -0.45823
- 6 LEU 10 GLN 55 -0.49159
- 7 SER 11 ILE 25 -0.74859
- 8 SER 11 GLN 55 -0.91625
- 9 LEU 12 THR 23 -0.48306
- 10 LEU 12 LEU 24 -0.38829
- 11 LEU 12 LEU 54 -0.67244
- 12 GLY 13 MET 21 -0.31898
- 13 GLY 13 THR 22 -0.40405
- 14 GLY 13 VAL 53 -0.55808
- 15 ILE 14 MET 21 -0.40988
- 16 GLU 15 GLY 19 -0.47615
- 17 GLU 15 VAL 20 -0.78221
- 18 THR 16 GLY 18 -1.30371
- 19 THR 16 LEU 221 -0.31950
- 20 GLY 19 ARG 60 -0.69122
- 21 VAL 20 LYS 59 -0.45741
- 22 VAL 20 ARG 60 -0.61153
- 23 ALA 26 ASN 28 -0.54058
- 24 PRO 32 ILE 91 -0.35849
- 25 THR 33 ASP 90 -0.46753
- 26 LYS 34 THR 88 -0.31818
- 27 LYS 34 PHE 89 -0.44502
- 28 HIS 35 THR 88 -0.44997
- 29 SER 36 VAL 87 -0.43230
- 30 PHE 39 ARG 219 -0.87125
- 31 THR 41 ARG 80 -0.31466
- 32 THR 41 LEU 220 -0.32213
- 33 ALA 42 ARG 80 -0.31905
- 34 GLU 43 ASN 45 -0.65784
- 35 GLU 43 PRO 79 -0.74085
- 36 ASP 44 ALA 78 -0.30222
- 37 SER 47 ASP 73 -0.32175
- 38 SER 47 GLY 74 -0.37793
- 39 ALA 48 LEU 72 -0.43373
- 40 VAL 49 THR 223 -0.80837
- 41 SER 50 PHE 70 -0.68742
- 42 ILE 51 GLN 69 -0.85996
- 43 HIS 52 GLY 68 -0.62408
- 44 VAL 53 SER 66 -0.88589
- 45 LEU 54 ASN 64 -0.32578
- 46 LEU 54 LYS 65 -0.56826
- 47 GLN 55 ASN 64 -0.31160
- 48 ARG 60 ALA 62 -0.94621
- 49 ALA 61 ASP 63 -0.83062
- 50 ILE 85 ALA 101 -0.49611
- 51 ILE 85 LYS 102 -0.31844
- 52 GLU 86 ALA 101 -0.32005
- 53 PHE 89 HIS 98 -0.43665
- 54 ASP 90 LEU 97 -0.69227
- 55 ILE 91 GLY 95 -0.47844
- 56 ILE 91 ILE 96 -0.42927
- 57 ASP 92 ASP 94 -0.91962
- 58 ILE 96 ILE 114 -0.34847
- 59 LEU 97 THR 113 -0.52145
- 60 HIS 98 ILE 112 -0.56369
- 61 VAL 99 LYS 111 -0.46898
- 62 SER 100 GLU 109 -0.40046
- 63 SER 100 GLN 110 -0.52505
- 64 ALA 101 LYS 108 -0.32889
- 65 LYS 102 GLY 107 -0.52407
- 66 ASP 103 ASN 105 -0.71329
- 67 LYS 115 SER 117 -0.88022
- 68 LEU 120 GLU 124 -0.45687
- 69 ASN 121 ASP 123 -1.09464
- 70 ASN 121 GLU 124 -0.67718
- 71 GLU 122 GLU 124 -1.68139
- 72 GLU 122 ILE 125 -0.53952
- 73 ASP 123 ILE 125 -0.98998
- 74 ASP 123 GLN 126 -0.42899
- 75 GLU 124 GLN 126 -1.29661
- 76 GLU 124 LYS 127 -0.65608
- 77 ILE 125 LYS 127 -1.74703
- 78 ILE 125 MET 128 -0.42883
- 79 GLN 126 MET 128 -1.33857
- 80 GLN 126 VAL 129 -0.67490
- 81 LYS 127 VAL 129 -1.38102
- 82 LYS 127 ARG 130 -0.46170
- 83 MET 128 ARG 130 -0.72054
- 84 MET 128 ASP 131 -0.40502
- 85 VAL 129 ASP 131 -1.09373
- 86 ARG 130 ALA 132 -0.51094
- 87 ASP 131 GLU 133 -1.27236
- 88 ASP 131 ALA 134 -0.41036
- 89 ALA 132 ALA 134 -0.84276
- 90 ALA 132 ASN 135 -0.61491
- 91 GLU 133 ASN 135 -1.67075
- 92 ASN 135 GLU 137 -1.18726
- 93 ASN 135 ALA 138 -0.49466
- 94 ALA 136 ALA 138 -1.08542
- 95 ALA 136 ASP 139 -0.57451
- 96 GLU 137 ASP 139 -2.00866
- 97 GLU 137 ARG 140 -0.68730
- 98 ALA 138 ARG 140 -1.24880
- 99 ALA 138 LYS 141 -0.62212
-100 ASP 139 LYS 141 -1.18797
-101 ASP 139 PHE 142 -0.36086
-102 ARG 140 PHE 142 -0.66334
-103 ARG 140 GLU 143 -0.44455
-104 LYS 141 GLU 143 -1.45647
-105 LYS 141 GLU 144 -0.41173
-106 PHE 142 GLU 144 -0.85878
-107 PHE 142 LEU 145 -0.40208
-108 GLU 143 LEU 145 -1.66835
-109 GLU 143 VAL 146 -0.42508
-110 GLU 144 VAL 146 -0.69455
-111 GLU 144 GLN 147 -0.36491
-112 LEU 145 GLN 147 -1.16801
-113 LEU 145 THR 148 -0.36548
-114 VAL 146 THR 148 -0.67255
-115 VAL 146 ARG 149 -0.42304
-116 GLN 147 ARG 149 -1.12749
-117 GLN 147 ASN 150 -0.43724
-118 THR 148 ASN 150 -0.89248
-119 THR 148 GLN 151 -0.33259
-120 ARG 149 GLN 151 -1.68743
-121 ARG 149 GLY 152 -0.54681
-122 ASN 150 GLY 152 -1.10134
-123 ASN 150 ASP 153 -0.35303
-124 GLN 151 ASP 153 -1.10366
-125 GLN 151 HIS 154 -0.55280
-126 GLY 152 HIS 154 -1.79099
-127 GLY 152 LEU 155 -0.75794
-128 ASP 153 LEU 155 -1.28619
-129 ASP 153 LEU 156 -0.55387
-130 HIS 154 LEU 156 -1.03122
-131 HIS 154 HIS 157 -0.52673
-132 LEU 155 HIS 157 -0.96175
-133 LEU 155 SER 158 -0.49900
-134 LEU 156 SER 158 -0.96573
-135 LEU 156 THR 159 -0.54356
-136 HIS 157 THR 159 -1.00722
-137 SER 158 LYS 161 -0.33297
-138 THR 159 LYS 161 -1.20175
-139 THR 159 GLN 162 -0.31705
-140 ARG 160 GLN 162 -0.53366
-141 LYS 161 VAL 163 -1.50343
-142 LYS 161 GLU 164 -0.41307
-143 GLN 162 GLU 164 -0.75858
-144 GLN 162 GLU 165 -0.31754
-145 VAL 163 GLU 165 -1.12310
-146 VAL 163 ALA 166 -0.45414
-147 GLU 164 ALA 166 -1.36591
-148 ALA 166 ASP 168 -1.04348
-149 ALA 166 LYS 169 -0.49203
-150 GLY 167 LYS 169 -0.71612
-151 PRO 171 ASP 173 -1.23912
-152 PRO 171 ASP 174 -0.63638
-153 ALA 172 ASP 174 -1.35436
-154 ALA 172 LYS 175 -0.44626
-155 ASP 173 LYS 175 -0.83245
-156 ASP 174 THR 176 -0.79726
-157 LYS 175 ALA 177 -0.82378
-158 LYS 175 ILE 178 -0.41177
-159 THR 176 ILE 178 -1.03253
-160 THR 176 GLU 179 -0.40767
-161 ALA 177 GLU 179 -1.00741
-162 ALA 177 SER 180 -0.54616
-163 ILE 178 SER 180 -1.40403
-164 ILE 178 ALA 181 -0.61385
-165 GLU 179 ALA 181 -1.05860
-166 GLU 179 LEU 182 -0.41425
-167 SER 180 LEU 182 -1.02502
-168 SER 180 THR 183 -0.41844
-169 ALA 181 THR 183 -1.13560
-170 ALA 181 ALA 184 -0.48755
-171 LEU 182 ALA 184 -1.14980
-172 LEU 182 LEU 185 -0.50533
-173 THR 183 LEU 185 -1.18454
-174 THR 183 GLU 186 -0.44626
-175 ALA 184 GLU 186 -1.13461
-176 ALA 184 THR 187 -0.57294
-177 LEU 185 THR 187 -1.32590
-178 LEU 185 ALA 188 -0.56103
-179 GLU 186 ALA 188 -1.10678
-180 GLU 186 LEU 189 -0.35960
-181 THR 187 LEU 189 -1.04704
-182 ALA 188 LYS 190 -0.71643
-183 ASP 193 ALA 195 -1.03977
-184 ASP 193 ALA 196 -0.40823
-185 LYS 194 ALA 196 -1.08462
-186 LYS 194 ILE 197 -0.57011
-187 ALA 195 ILE 197 -1.38084
-188 ALA 195 GLU 198 -0.81706
-189 ALA 196 GLU 198 -1.38295
-190 ALA 196 ALA 199 -0.42154
-191 ILE 197 ALA 199 -0.79278
-192 ILE 197 LYS 200 -0.39063
-193 GLU 198 LYS 200 -1.01201
-194 GLU 198 MET 201 -0.36557
-195 ALA 199 MET 201 -0.87223
-196 ALA 199 GLN 202 -0.42795
-197 LYS 200 GLN 202 -1.83427
-198 LYS 200 GLU 203 -0.59387
-199 MET 201 GLU 203 -1.19954
-200 MET 201 LEU 204 -0.53565
-201 GLN 202 LEU 204 -1.46961
-202 GLN 202 ALA 205 -0.69973
-203 GLU 203 ALA 205 -1.33765
-204 GLU 203 GLN 206 -0.38352
-205 LEU 204 GLN 206 -0.91143
-206 LEU 204 VAL 207 -0.36745
-207 ALA 205 VAL 207 -0.67334
-208 SER 208 LYS 210 -0.93447
-209 SER 208 LEU 211 -0.37493
-210 GLN 209 LEU 211 -0.84088
-211 GLN 209 MET 212 -0.35017
-212 LYS 210 MET 212 -1.20032
-213 LYS 210 GLU 213 -0.47330
-214 LEU 211 GLU 213 -1.27073
-215 LEU 211 ILE 214 -0.68693
-216 MET 212 ILE 214 -1.28240
-217 MET 212 ALA 215 -0.59558
-218 GLU 213 ALA 215 -0.99647
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.58103
- 2 VAL 7 THR 29 -0.59304
- 3 PRO 9 LYS 27 -0.37968
- 4 LEU 10 ALA 26 -0.45823
- 5 SER 11 ILE 25 -0.74859
- 6 SER 11 GLN 55 -0.91625
- 7 LEU 12 THR 23 -0.48306
- 8 LEU 12 LEU 54 -0.67244
- 9 GLY 13 THR 22 -0.40405
- 10 GLY 13 VAL 53 -0.55808
- 11 ILE 14 MET 21 -0.40988
- 12 GLU 15 VAL 20 -0.78221
- 13 THR 16 GLY 18 -1.30371
- 14 THR 16 LEU 221 -0.31950
- 15 GLY 19 ARG 60 -0.69122
- 16 VAL 20 LYS 59 -0.45741
- 17 ALA 26 ASN 28 -0.54058
- 18 PRO 32 ILE 91 -0.35849
- 19 THR 33 ASP 90 -0.46753
- 20 LYS 34 PHE 89 -0.44502
- 21 HIS 35 THR 88 -0.44997
- 22 SER 36 VAL 87 -0.43230
- 23 PHE 39 ARG 219 -0.87125
- 24 THR 41 LEU 220 -0.32213
- 25 ALA 42 ARG 80 -0.31905
- 26 GLU 43 ASN 45 -0.65784
- 27 GLU 43 PRO 79 -0.74085
- 28 ASP 44 ALA 78 -0.30222
- 29 SER 47 GLY 74 -0.37793
- 30 ALA 48 LEU 72 -0.43373
- 31 VAL 49 THR 223 -0.80837
- 32 SER 50 PHE 70 -0.68742
- 33 ILE 51 GLN 69 -0.85996
- 34 HIS 52 GLY 68 -0.62408
- 35 VAL 53 SER 66 -0.88589
- 36 LEU 54 LYS 65 -0.56826
- 37 GLN 55 ASN 64 -0.31160
- 38 ARG 60 ALA 62 -0.94621
- 39 ALA 61 ASP 63 -0.83062
- 40 ILE 85 ALA 101 -0.49611
- 41 PHE 89 HIS 98 -0.43665
- 42 ASP 90 LEU 97 -0.69227
- 43 ILE 91 GLY 95 -0.47844
- 44 ASP 92 ASP 94 -0.91962
- 45 ILE 96 ILE 114 -0.34847
- 46 LEU 97 THR 113 -0.52145
- 47 HIS 98 ILE 112 -0.56369
- 48 VAL 99 LYS 111 -0.46898
- 49 SER 100 GLN 110 -0.52505
- 50 ALA 101 LYS 108 -0.32889
- 51 LYS 102 GLY 107 -0.52407
- 52 ASP 103 ASN 105 -0.71329
- 53 LYS 115 SER 117 -0.88022
- 54 LEU 120 GLU 124 -0.45687
- 55 ASN 121 ASP 123 -1.09464
- 56 ASN 121 GLU 124 -0.67718
- 57 GLU 122 GLU 124 -1.68139
- 58 GLU 122 ILE 125 -0.53952
- 59 ASP 123 ILE 125 -0.98998
- 60 ASP 123 GLN 126 -0.42899
- 61 GLU 124 GLN 126 -1.29661
- 62 GLU 124 LYS 127 -0.65608
- 63 ILE 125 LYS 127 -1.74703
- 64 ILE 125 MET 128 -0.42883
- 65 GLN 126 MET 128 -1.33857
- 66 GLN 126 VAL 129 -0.67490
- 67 LYS 127 VAL 129 -1.38102
- 68 LYS 127 ARG 130 -0.46170
- 69 MET 128 ARG 130 -0.72054
- 70 MET 128 ASP 131 -0.40502
- 71 VAL 129 ASP 131 -1.09373
- 72 ARG 130 ALA 132 -0.51094
- 73 ASP 131 GLU 133 -1.27236
- 74 ASP 131 ALA 134 -0.41036
- 75 ALA 132 ALA 134 -0.84276
- 76 ALA 132 ASN 135 -0.61491
- 77 GLU 133 ASN 135 -1.67075
- 78 ASN 135 GLU 137 -1.18726
- 79 ASN 135 ALA 138 -0.49466
- 80 ALA 136 ALA 138 -1.08542
- 81 ALA 136 ASP 139 -0.57451
- 82 GLU 137 ASP 139 -2.00866
- 83 GLU 137 ARG 140 -0.68730
- 84 ALA 138 ARG 140 -1.24880
- 85 ALA 138 LYS 141 -0.62212
- 86 ASP 139 LYS 141 -1.18797
- 87 ASP 139 PHE 142 -0.36086
- 88 ARG 140 PHE 142 -0.66334
- 89 ARG 140 GLU 143 -0.44455
- 90 LYS 141 GLU 143 -1.45647
- 91 LYS 141 GLU 144 -0.41173
- 92 PHE 142 GLU 144 -0.85878
- 93 PHE 142 LEU 145 -0.40208
- 94 GLU 143 LEU 145 -1.66835
- 95 GLU 143 VAL 146 -0.42508
- 96 GLU 144 VAL 146 -0.69455
- 97 GLU 144 GLN 147 -0.36491
- 98 LEU 145 GLN 147 -1.16801
- 99 LEU 145 THR 148 -0.36548
-100 VAL 146 THR 148 -0.67255
-101 VAL 146 ARG 149 -0.42304
-102 GLN 147 ARG 149 -1.12749
-103 GLN 147 ASN 150 -0.43724
-104 THR 148 ASN 150 -0.89248
-105 THR 148 GLN 151 -0.33259
-106 ARG 149 GLN 151 -1.68743
-107 ARG 149 GLY 152 -0.54681
-108 ASN 150 GLY 152 -1.10134
-109 ASN 150 ASP 153 -0.35303
-110 GLN 151 ASP 153 -1.10366
-111 GLN 151 HIS 154 -0.55280
-112 GLY 152 HIS 154 -1.79099
-113 GLY 152 LEU 155 -0.75794
-114 ASP 153 LEU 155 -1.28619
-115 ASP 153 LEU 156 -0.55387
-116 HIS 154 LEU 156 -1.03122
-117 HIS 154 HIS 157 -0.52673
-118 LEU 155 HIS 157 -0.96175
-119 LEU 155 SER 158 -0.49900
-120 LEU 156 SER 158 -0.96573
-121 LEU 156 THR 159 -0.54356
-122 HIS 157 THR 159 -1.00722
-123 SER 158 LYS 161 -0.33297
-124 THR 159 LYS 161 -1.20175
-125 THR 159 GLN 162 -0.31705
-126 ARG 160 GLN 162 -0.53366
-127 LYS 161 VAL 163 -1.50343
-128 LYS 161 GLU 164 -0.41307
-129 GLN 162 GLU 164 -0.75858
-130 GLN 162 GLU 165 -0.31754
-131 VAL 163 GLU 165 -1.12310
-132 VAL 163 ALA 166 -0.45414
-133 GLU 164 ALA 166 -1.36591
-134 ALA 166 ASP 168 -1.04348
-135 ALA 166 LYS 169 -0.49203
-136 GLY 167 LYS 169 -0.71612
-137 PRO 171 ASP 173 -1.23912
-138 PRO 171 ASP 174 -0.63638
-139 ALA 172 ASP 174 -1.35436
-140 ALA 172 LYS 175 -0.44626
-141 ASP 173 LYS 175 -0.83245
-142 ASP 174 THR 176 -0.79726
-143 LYS 175 ALA 177 -0.82378
-144 LYS 175 ILE 178 -0.41177
-145 THR 176 ILE 178 -1.03253
-146 THR 176 GLU 179 -0.40767
-147 ALA 177 GLU 179 -1.00741
-148 ALA 177 SER 180 -0.54616
-149 ILE 178 SER 180 -1.40403
-150 ILE 178 ALA 181 -0.61385
-151 GLU 179 ALA 181 -1.05860
-152 GLU 179 LEU 182 -0.41425
-153 SER 180 LEU 182 -1.02502
-154 SER 180 THR 183 -0.41844
-155 ALA 181 THR 183 -1.13560
-156 ALA 181 ALA 184 -0.48755
-157 LEU 182 ALA 184 -1.14980
-158 LEU 182 LEU 185 -0.50533
-159 THR 183 LEU 185 -1.18454
-160 THR 183 GLU 186 -0.44626
-161 ALA 184 GLU 186 -1.13461
-162 ALA 184 THR 187 -0.57294
-163 LEU 185 THR 187 -1.32590
-164 LEU 185 ALA 188 -0.56103
-165 GLU 186 ALA 188 -1.10678
-166 GLU 186 LEU 189 -0.35960
-167 THR 187 LEU 189 -1.04704
-168 ALA 188 LYS 190 -0.71643
-169 ASP 193 ALA 195 -1.03977
-170 ASP 193 ALA 196 -0.40823
-171 LYS 194 ALA 196 -1.08462
-172 LYS 194 ILE 197 -0.57011
-173 ALA 195 ILE 197 -1.38084
-174 ALA 195 GLU 198 -0.81706
-175 ALA 196 GLU 198 -1.38295
-176 ALA 196 ALA 199 -0.42154
-177 ILE 197 ALA 199 -0.79278
-178 ILE 197 LYS 200 -0.39063
-179 GLU 198 LYS 200 -1.01201
-180 GLU 198 MET 201 -0.36557
-181 ALA 199 MET 201 -0.87223
-182 ALA 199 GLN 202 -0.42795
-183 LYS 200 GLN 202 -1.83427
-184 LYS 200 GLU 203 -0.59387
-185 MET 201 GLU 203 -1.19954
-186 MET 201 LEU 204 -0.53565
-187 GLN 202 LEU 204 -1.46961
-188 GLN 202 ALA 205 -0.69973
-189 GLU 203 ALA 205 -1.33765
-190 GLU 203 GLN 206 -0.38352
-191 LEU 204 GLN 206 -0.91143
-192 LEU 204 VAL 207 -0.36745
-193 ALA 205 VAL 207 -0.67334
-194 SER 208 LYS 210 -0.93447
-195 SER 208 LEU 211 -0.37493
-196 GLN 209 LEU 211 -0.84088
-197 GLN 209 MET 212 -0.35017
-198 LYS 210 MET 212 -1.20032
-199 LYS 210 GLU 213 -0.47330
-200 LEU 211 GLU 213 -1.27073
-201 LEU 211 ILE 214 -0.68693
-202 MET 212 ILE 214 -1.28240
-203 MET 212 ALA 215 -0.59558
-204 GLU 213 ALA 215 -0.99647
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 174 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 10 13 55 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 41 44 80 77
-antiparallel beta 6 49 52 70 67
-antiparallel beta 7 52 55 66 63
-antiparallel beta 8 95 100 114 109
- UNRES seq:
- beta 9 12 28 25
- beta 11 14 56 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 42 45 81 78
- beta 50 53 71 68
- beta 53 56 67 64
- beta 96 101 115 110
- helix 122 133
- helix 136 161
- helix 175 191
- helix 194 209
- helix 210 216
- roznica 0.385245472839580 1
- roznica 0.384548813136610 1
- roznica 0.383847730834184 1
- roznica 0.383143150074677 1
- roznica 0.382435955450515 1
- roznica 0.381726992634059 1
- roznica 0.381017069368039 1
- roznica 0.380306956741419 1
- roznica 0.379597390741217 1
- roznica 0.378889074010822 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 ILE 51
- 40 ILE 14 HIS 52
- 41 GLU 15 MET 17
- 42 GLU 15 GLY 18
- 43 GLU 15 GLY 19
- 44 GLU 15 VAL 20
- 45 GLU 15 MET 21
- 46 GLU 15 LEU 221
- 47 THR 16 GLY 18
- 48 THR 16 GLY 19
- 49 THR 16 LEU 220
- 50 THR 16 LEU 221
- 51 MET 17 GLY 19
- 52 GLY 19 LYS 59
- 53 GLY 19 ARG 60
- 54 GLY 19 ALA 61
- 55 VAL 20 LYS 59
- 56 VAL 20 ARG 60
- 57 THR 23 ILE 25
- 58 ALA 26 ASN 28
- 59 LYS 27 THR 29
- 60 THR 30 PRO 32
- 61 ILE 31 ILE 91
- 62 ILE 31 ASP 92
- 63 PRO 32 ASP 90
- 64 PRO 32 ILE 91
- 65 THR 33 PHE 89
- 66 THR 33 ASP 90
- 67 LYS 34 THR 88
- 68 LYS 34 PHE 89
- 69 HIS 35 VAL 87
- 70 HIS 35 THR 88
- 71 SER 36 GLU 86
- 72 SER 36 VAL 87
- 73 GLN 37 GLU 86
- 74 VAL 38 GLN 84
- 75 VAL 38 ASN 218
- 76 PHE 39 PRO 83
- 77 PHE 39 GLN 84
- 78 PHE 39 ASN 218
- 79 PHE 39 ARG 219
- 80 PHE 39 LEU 220
- 81 SER 40 ALA 42
- 82 SER 40 ARG 80
- 83 SER 40 GLY 81
- 84 SER 40 MET 82
- 85 SER 40 PRO 83
- 86 SER 40 ARG 219
- 87 SER 40 LEU 220
- 88 THR 41 GLU 43
- 89 THR 41 ARG 80
- 90 THR 41 LEU 220
- 91 THR 41 LEU 221
- 92 ALA 42 PRO 79
- 93 ALA 42 ARG 80
- 94 GLU 43 ASN 45
- 95 GLU 43 PRO 79
- 96 GLU 43 ARG 80
- 97 ASP 44 GLN 46
- 98 ASP 44 PRO 77
- 99 ASP 44 ALA 78
-100 ASP 44 PRO 79
-101 ASN 45 SER 47
-102 ASN 45 PRO 77
-103 GLN 46 ALA 48
-104 SER 47 ASP 73
-105 SER 47 GLY 74
-106 ALA 48 ASN 71
-107 ALA 48 LEU 72
-108 ALA 48 ASP 73
-109 ALA 48 THR 223
-110 VAL 49 PHE 70
-111 VAL 49 ASN 71
-112 VAL 49 LEU 222
-113 VAL 49 THR 223
-114 SER 50 GLN 69
-115 SER 50 PHE 70
-116 ILE 51 GLY 68
-117 ILE 51 GLN 69
-118 HIS 52 SER 66
-119 HIS 52 LEU 67
-120 HIS 52 GLY 68
-121 HIS 52 GLN 69
-122 VAL 53 LYS 65
-123 VAL 53 SER 66
-124 VAL 53 LEU 67
-125 LEU 54 ASN 64
-126 LEU 54 LYS 65
-127 LEU 54 SER 66
-128 GLN 55 ASN 64
-129 GLY 56 ARG 58
-130 GLU 57 LYS 59
-131 ARG 58 ARG 60
-132 LYS 59 ALA 61
-133 ARG 60 ALA 62
-134 ARG 60 ASP 63
-135 ALA 61 ASP 63
-136 ALA 62 ASN 64
-137 LYS 65 LEU 67
-138 SER 66 GLY 68
-139 ILE 75 PRO 77
-140 ALA 78 ARG 80
-141 PRO 79 GLY 81
-142 ARG 80 MET 82
-143 GLY 81 PRO 83
-144 ILE 85 ALA 101
-145 ILE 85 LYS 102
-146 GLU 86 SER 100
-147 GLU 86 ALA 101
-148 VAL 87 VAL 99
-149 VAL 87 SER 100
-150 THR 88 HIS 98
-151 THR 88 VAL 99
-152 PHE 89 LEU 97
-153 PHE 89 HIS 98
-154 ASP 90 ILE 96
-155 ASP 90 LEU 97
-156 ILE 91 ALA 93
-157 ILE 91 ASP 94
-158 ILE 91 GLY 95
-159 ILE 91 ILE 96
-160 ILE 91 LEU 97
-161 ASP 92 ASP 94
-162 ASP 92 GLY 95
-163 ALA 93 GLY 95
-164 ASP 94 ILE 96
-165 GLY 95 LYS 115
-166 ILE 96 THR 113
-167 ILE 96 ILE 114
-168 ILE 96 LYS 115
-169 LEU 97 ILE 112
-170 LEU 97 THR 113
-171 HIS 98 LYS 111
-172 HIS 98 ILE 112
-173 HIS 98 THR 113
-174 VAL 99 GLN 110
-175 VAL 99 LYS 111
-176 SER 100 GLU 109
-177 SER 100 GLN 110
-178 ALA 101 LYS 108
-179 ALA 101 GLU 109
-180 LYS 102 LYS 104
-181 LYS 102 SER 106
-182 LYS 102 GLY 107
-183 LYS 102 LYS 108
-184 ASP 103 ASN 105
-185 ASP 103 SER 106
-186 LYS 104 SER 106
-187 ASN 105 GLY 107
-188 ILE 114 ALA 116
-189 ILE 114 SER 117
-190 LYS 115 SER 117
-191 ALA 116 SER 118
-192 LEU 120 GLU 122
-193 LEU 120 ASP 123
-194 LEU 120 GLU 124
-195 ASN 121 ASP 123
-196 ASN 121 GLU 124
-197 ASN 121 ILE 125
-198 GLU 122 GLU 124
-199 GLU 122 ILE 125
-200 ASP 123 ILE 125
-201 ASP 123 GLN 126
-202 GLU 124 GLN 126
-203 GLU 124 LYS 127
-204 ILE 125 LYS 127
-205 ILE 125 MET 128
-206 GLN 126 MET 128
-207 GLN 126 VAL 129
-208 GLN 126 ARG 130
-209 LYS 127 VAL 129
-210 LYS 127 ARG 130
-211 LYS 127 ASP 131
-212 MET 128 ARG 130
-213 MET 128 ASP 131
-214 VAL 129 ASP 131
-215 VAL 129 ALA 132
-216 ARG 130 ALA 132
-217 ARG 130 GLU 133
-218 ASP 131 GLU 133
-219 ASP 131 ALA 134
-220 ASP 131 ASN 135
-221 ALA 132 ALA 134
-222 ALA 132 ASN 135
-223 GLU 133 ASN 135
-224 ALA 134 ALA 136
-225 ASN 135 GLU 137
-226 ASN 135 ALA 138
-227 ASN 135 ASP 139
-228 ALA 136 ALA 138
-229 ALA 136 ASP 139
-230 GLU 137 ASP 139
-231 GLU 137 ARG 140
-232 GLU 137 LYS 141
-233 ALA 138 ARG 140
-234 ALA 138 LYS 141
-235 ALA 138 PHE 142
-236 ASP 139 LYS 141
-237 ASP 139 PHE 142
-238 ASP 139 GLU 143
-239 ARG 140 PHE 142
-240 ARG 140 GLU 143
-241 LYS 141 GLU 143
-242 LYS 141 GLU 144
-243 PHE 142 GLU 144
-244 PHE 142 LEU 145
-245 GLU 143 LEU 145
-246 GLU 143 VAL 146
-247 GLU 144 VAL 146
-248 GLU 144 GLN 147
-249 LEU 145 GLN 147
-250 LEU 145 THR 148
-251 LEU 145 ARG 149
-252 VAL 146 THR 148
-253 VAL 146 ARG 149
-254 VAL 146 ASN 150
-255 GLN 147 ARG 149
-256 GLN 147 ASN 150
-257 THR 148 ASN 150
-258 THR 148 GLN 151
-259 ARG 149 GLN 151
-260 ARG 149 GLY 152
-261 ASN 150 GLY 152
-262 ASN 150 ASP 153
-263 GLN 151 ASP 153
-264 GLN 151 HIS 154
-265 GLN 151 LEU 155
-266 GLY 152 HIS 154
-267 GLY 152 LEU 155
-268 GLY 152 LEU 156
-269 ASP 153 LEU 155
-270 ASP 153 LEU 156
-271 ASP 153 HIS 157
-272 HIS 154 LEU 156
-273 HIS 154 HIS 157
-274 HIS 154 SER 158
-275 LEU 155 HIS 157
-276 LEU 155 SER 158
-277 LEU 155 THR 159
-278 LEU 156 SER 158
-279 LEU 156 THR 159
-280 HIS 157 THR 159
-281 HIS 157 ARG 160
-282 SER 158 ARG 160
-283 SER 158 LYS 161
-284 SER 158 GLN 162
-285 THR 159 LYS 161
-286 THR 159 GLN 162
-287 ARG 160 GLN 162
-288 ARG 160 VAL 163
-289 LYS 161 VAL 163
-290 LYS 161 GLU 164
-291 GLN 162 GLU 164
-292 GLN 162 GLU 165
-293 VAL 163 GLU 165
-294 VAL 163 ALA 166
-295 GLU 164 ALA 166
-296 GLU 165 GLY 167
-297 ALA 166 ASP 168
-298 ALA 166 LYS 169
-299 GLY 167 LYS 169
-300 ASP 168 LEU 170
-301 LEU 170 ALA 172
-302 LEU 170 ASP 173
-303 LEU 170 ASP 174
-304 PRO 171 ASP 173
-305 PRO 171 ASP 174
-306 PRO 171 LYS 175
-307 ALA 172 ASP 174
-308 ALA 172 LYS 175
-309 ASP 173 LYS 175
-310 ASP 173 THR 176
-311 ASP 174 THR 176
-312 ASP 174 ALA 177
-313 LYS 175 ALA 177
-314 LYS 175 ILE 178
-315 THR 176 ILE 178
-316 THR 176 GLU 179
-317 ALA 177 GLU 179
-318 ALA 177 SER 180
-319 ALA 177 ALA 181
-320 ILE 178 SER 180
-321 ILE 178 ALA 181
-322 ILE 178 LEU 182
-323 GLU 179 ALA 181
-324 GLU 179 LEU 182
-325 SER 180 LEU 182
-326 SER 180 THR 183
-327 ALA 181 THR 183
-328 ALA 181 ALA 184
-329 ALA 181 LEU 185
-330 LEU 182 ALA 184
-331 LEU 182 LEU 185
-332 THR 183 LEU 185
-333 THR 183 GLU 186
-334 ALA 184 GLU 186
-335 ALA 184 THR 187
-336 ALA 184 ALA 188
-337 LEU 185 THR 187
-338 LEU 185 ALA 188
-339 GLU 186 ALA 188
-340 GLU 186 LEU 189
-341 THR 187 LEU 189
-342 THR 187 LYS 190
-343 ALA 188 LYS 190
-344 LEU 189 GLY 191
-345 GLY 191 ASP 193
-346 GLU 192 LYS 194
-347 ASP 193 ALA 195
-348 ASP 193 ALA 196
-349 LYS 194 ALA 196
-350 LYS 194 ILE 197
-351 LYS 194 GLU 198
-352 ALA 195 ILE 197
-353 ALA 195 GLU 198
-354 ALA 195 ALA 199
-355 ALA 196 GLU 198
-356 ALA 196 ALA 199
-357 ILE 197 ALA 199
-358 ILE 197 LYS 200
-359 GLU 198 LYS 200
-360 GLU 198 MET 201
-361 ALA 199 MET 201
-362 ALA 199 GLN 202
-363 LYS 200 GLN 202
-364 LYS 200 GLU 203
-365 MET 201 GLU 203
-366 MET 201 LEU 204
-367 MET 201 ALA 205
-368 GLN 202 LEU 204
-369 GLN 202 ALA 205
-370 GLU 203 ALA 205
-371 GLU 203 GLN 206
-372 LEU 204 GLN 206
-373 LEU 204 VAL 207
-374 ALA 205 VAL 207
-375 ALA 205 SER 208
-376 GLN 206 SER 208
-377 VAL 207 GLN 209
-378 SER 208 LYS 210
-379 SER 208 LEU 211
-380 GLN 209 LEU 211
-381 GLN 209 MET 212
-382 LYS 210 MET 212
-383 LYS 210 GLU 213
-384 LYS 210 ILE 214
-385 LEU 211 GLU 213
-386 LEU 211 ILE 214
-387 LEU 211 ALA 215
-388 MET 212 ILE 214
-389 MET 212 ALA 215
-390 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -211.300687332956
- VDW energy between peptide-group centers: -389.514847482538
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.58090
- 2 VAL 7 ASN 28 -0.57882
- 3 VAL 7 THR 29 -0.59459
- 4 PRO 9 LYS 27 -0.38116
- 5 LEU 10 ALA 26 -0.45487
- 6 LEU 10 GLN 55 -0.49480
- 7 SER 11 ILE 25 -0.75109
- 8 SER 11 GLN 55 -0.91340
- 9 LEU 12 THR 23 -0.48403
- 10 LEU 12 LEU 24 -0.39210
- 11 LEU 12 LEU 54 -0.67781
- 12 GLY 13 MET 21 -0.31789
- 13 GLY 13 THR 22 -0.39923
- 14 GLY 13 VAL 53 -0.56007
- 15 ILE 14 MET 21 -0.40749
- 16 GLU 15 GLY 19 -0.47410
- 17 GLU 15 VAL 20 -0.79135
- 18 THR 16 GLY 18 -1.30777
- 19 THR 16 LEU 221 -0.31731
- 20 GLY 19 ARG 60 -0.69438
- 21 VAL 20 LYS 59 -0.45430
- 22 VAL 20 ARG 60 -0.61048
- 23 ALA 26 ASN 28 -0.54215
- 24 PRO 32 ILE 91 -0.36419
- 25 THR 33 ASP 90 -0.46961
- 26 LYS 34 THR 88 -0.32051
- 27 LYS 34 PHE 89 -0.45020
- 28 HIS 35 THR 88 -0.45374
- 29 SER 36 VAL 87 -0.42810
- 30 PHE 39 ARG 219 -0.86074
- 31 THR 41 ARG 80 -0.31265
- 32 THR 41 LEU 220 -0.31996
- 33 ALA 42 ARG 80 -0.30063
- 34 GLU 43 ASN 45 -0.67315
- 35 GLU 43 PRO 79 -0.68016
- 36 ASP 44 ALA 78 -0.30134
- 37 SER 47 ASP 73 -0.32395
- 38 SER 47 GLY 74 -0.37623
- 39 ALA 48 LEU 72 -0.43087
- 40 VAL 49 THR 223 -0.80560
- 41 SER 50 PHE 70 -0.69676
- 42 ILE 51 GLN 69 -0.87068
- 43 HIS 52 GLY 68 -0.62120
- 44 VAL 53 SER 66 -0.87941
- 45 LEU 54 ASN 64 -0.32433
- 46 LEU 54 LYS 65 -0.56789
- 47 GLN 55 ASN 64 -0.31032
- 48 ARG 60 ALA 62 -0.94539
- 49 ALA 61 ASP 63 -0.83007
- 50 ILE 85 ALA 101 -0.49418
- 51 ILE 85 LYS 102 -0.31783
- 52 GLU 86 ALA 101 -0.32124
- 53 PHE 89 HIS 98 -0.43657
- 54 ASP 90 LEU 97 -0.68776
- 55 ILE 91 GLY 95 -0.47393
- 56 ILE 91 ILE 96 -0.43018
- 57 ASP 92 ASP 94 -0.90759
- 58 ILE 96 ILE 114 -0.34742
- 59 LEU 97 THR 113 -0.52488
- 60 HIS 98 ILE 112 -0.56870
- 61 VAL 99 LYS 111 -0.46352
- 62 SER 100 GLU 109 -0.39370
- 63 SER 100 GLN 110 -0.52109
- 64 ALA 101 LYS 108 -0.32675
- 65 LYS 102 GLY 107 -0.52042
- 66 ASP 103 ASN 105 -0.70315
- 67 LYS 115 SER 117 -0.87428
- 68 LEU 120 GLU 124 -0.44859
- 69 ASN 121 ASP 123 -1.08316
- 70 ASN 121 GLU 124 -0.64077
- 71 GLU 122 GLU 124 -1.57363
- 72 GLU 122 ILE 125 -0.53139
- 73 ASP 123 ILE 125 -1.02081
- 74 ASP 123 GLN 126 -0.44577
- 75 GLU 124 GLN 126 -1.36325
- 76 GLU 124 LYS 127 -0.65717
- 77 ILE 125 LYS 127 -1.68271
- 78 ILE 125 MET 128 -0.42723
- 79 GLN 126 MET 128 -1.29903
- 80 GLN 126 VAL 129 -0.66266
- 81 LYS 127 VAL 129 -1.44035
- 82 LYS 127 ARG 130 -0.47073
- 83 MET 128 ARG 130 -0.73031
- 84 MET 128 ASP 131 -0.40419
- 85 VAL 129 ASP 131 -1.08388
- 86 ARG 130 ALA 132 -0.53237
- 87 ASP 131 GLU 133 -1.33513
- 88 ASP 131 ALA 134 -0.41815
- 89 ALA 132 ALA 134 -0.85467
- 90 ALA 132 ASN 135 -0.58003
- 91 GLU 133 ASN 135 -1.50820
- 92 ASN 135 GLU 137 -1.25883
- 93 ASN 135 ALA 138 -0.51320
- 94 ALA 136 ALA 138 -1.09280
- 95 ALA 136 ASP 139 -0.56828
- 96 GLU 137 ASP 139 -1.89259
- 97 GLU 137 ARG 140 -0.66322
- 98 ALA 138 ARG 140 -1.26543
- 99 ALA 138 LYS 141 -0.61737
-100 ASP 139 LYS 141 -1.19049
-101 ASP 139 PHE 142 -0.37588
-102 ARG 140 PHE 142 -0.68870
-103 ARG 140 GLU 143 -0.45679
-104 LYS 141 GLU 143 -1.48385
-105 LYS 141 GLU 144 -0.41369
-106 PHE 142 GLU 144 -0.85738
-107 PHE 142 LEU 145 -0.39723
-108 GLU 143 LEU 145 -1.57648
-109 GLU 143 VAL 146 -0.41607
-110 GLU 144 VAL 146 -0.70606
-111 GLU 144 GLN 147 -0.36031
-112 LEU 145 GLN 147 -1.13799
-113 LEU 145 THR 148 -0.37000
-114 VAL 146 THR 148 -0.68055
-115 VAL 146 ARG 149 -0.43287
-116 GLN 147 ARG 149 -1.16267
-117 GLN 147 ASN 150 -0.44263
-118 THR 148 ASN 150 -0.89428
-119 THR 148 GLN 151 -0.33621
-120 ARG 149 GLN 151 -1.62681
-121 ARG 149 GLY 152 -0.52884
-122 ASN 150 GLY 152 -1.08940
-123 ASN 150 ASP 153 -0.35467
-124 GLN 151 ASP 153 -1.11532
-125 GLN 151 HIS 154 -0.55505
-126 GLY 152 HIS 154 -1.77598
-127 GLY 152 LEU 155 -0.75756
-128 ASP 153 LEU 155 -1.29193
-129 ASP 153 LEU 156 -0.55694
-130 HIS 154 LEU 156 -1.03717
-131 HIS 154 HIS 157 -0.53069
-132 LEU 155 HIS 157 -0.97171
-133 LEU 155 SER 158 -0.50065
-134 LEU 156 SER 158 -0.95684
-135 LEU 156 THR 159 -0.53162
-136 HIS 157 THR 159 -1.00636
-137 SER 158 ARG 160 -0.51136
-138 SER 158 LYS 161 -0.34866
-139 THR 159 LYS 161 -1.23388
-140 THR 159 GLN 162 -0.32068
-141 ARG 160 GLN 162 -0.53965
-142 LYS 161 VAL 163 -1.42093
-143 LYS 161 GLU 164 -0.40981
-144 GLN 162 GLU 164 -0.80184
-145 GLN 162 GLU 165 -0.32970
-146 VAL 163 GLU 165 -1.15667
-147 VAL 163 ALA 166 -0.45410
-148 GLU 164 ALA 166 -1.32101
-149 ALA 166 ASP 168 -1.03682
-150 ALA 166 LYS 169 -0.48946
-151 GLY 167 LYS 169 -0.70881
-152 PRO 171 ASP 173 -1.23283
-153 PRO 171 ASP 174 -0.63365
-154 ALA 172 ASP 174 -1.35289
-155 ALA 172 LYS 175 -0.44572
-156 ASP 173 LYS 175 -0.83323
-157 ASP 174 THR 176 -0.79635
-158 ASP 174 ALA 177 -0.30280
-159 LYS 175 ALA 177 -0.83618
-160 LYS 175 ILE 178 -0.41417
-161 THR 176 ILE 178 -1.02609
-162 THR 176 GLU 179 -0.40500
-163 ALA 177 GLU 179 -1.00051
-164 ALA 177 SER 180 -0.53778
-165 ILE 178 SER 180 -1.37710
-166 ILE 178 ALA 181 -0.61185
-167 GLU 179 ALA 181 -1.06781
-168 GLU 179 LEU 182 -0.41998
-169 SER 180 LEU 182 -1.02934
-170 SER 180 THR 183 -0.42251
-171 ALA 181 THR 183 -1.13167
-172 ALA 181 ALA 184 -0.48968
-173 LEU 182 ALA 184 -1.15656
-174 LEU 182 LEU 185 -0.50501
-175 THR 183 LEU 185 -1.17635
-176 THR 183 GLU 186 -0.44420
-177 ALA 184 GLU 186 -1.13205
-178 ALA 184 THR 187 -0.57367
-179 LEU 185 THR 187 -1.33753
-180 LEU 185 ALA 188 -0.56662
-181 GLU 186 ALA 188 -1.11525
-182 GLU 186 LEU 189 -0.36122
-183 THR 187 LEU 189 -1.04810
-184 ALA 188 LYS 190 -0.71286
-185 ASP 193 ALA 195 -1.03395
-186 ASP 193 ALA 196 -0.40947
-187 LYS 194 ALA 196 -1.10280
-188 LYS 194 ILE 197 -0.57122
-189 ALA 195 ILE 197 -1.37020
-190 ALA 195 GLU 198 -0.80959
-191 ALA 196 GLU 198 -1.38171
-192 ALA 196 ALA 199 -0.42633
-193 ILE 197 ALA 199 -0.79775
-194 ILE 197 LYS 200 -0.40022
-195 GLU 198 LYS 200 -1.05223
-196 GLU 198 MET 201 -0.37108
-197 ALA 199 MET 201 -0.85710
-198 ALA 199 GLN 202 -0.42516
-199 LYS 200 GLN 202 -1.80293
-200 LYS 200 GLU 203 -0.58545
-201 MET 201 GLU 203 -1.19919
-202 MET 201 LEU 204 -0.53934
-203 GLN 202 LEU 204 -1.47763
-204 GLN 202 ALA 205 -0.70252
-205 GLU 203 ALA 205 -1.33956
-206 GLU 203 GLN 206 -0.38278
-207 LEU 204 GLN 206 -0.90771
-208 LEU 204 VAL 207 -0.36798
-209 ALA 205 VAL 207 -0.67291
-210 SER 208 LYS 210 -0.93032
-211 SER 208 LEU 211 -0.37724
-212 GLN 209 LEU 211 -0.84727
-213 GLN 209 MET 212 -0.35185
-214 LYS 210 MET 212 -1.19690
-215 LYS 210 GLU 213 -0.47264
-216 LEU 211 GLU 213 -1.27379
-217 LEU 211 ILE 214 -0.68580
-218 MET 212 ILE 214 -1.28182
-219 MET 212 ALA 215 -0.60041
-220 GLU 213 ALA 215 -1.01183
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.58090
- 2 VAL 7 THR 29 -0.59459
- 3 PRO 9 LYS 27 -0.38116
- 4 LEU 10 ALA 26 -0.45487
- 5 SER 11 ILE 25 -0.75109
- 6 SER 11 GLN 55 -0.91340
- 7 LEU 12 THR 23 -0.48403
- 8 LEU 12 LEU 54 -0.67781
- 9 GLY 13 THR 22 -0.39923
- 10 GLY 13 VAL 53 -0.56007
- 11 ILE 14 MET 21 -0.40749
- 12 GLU 15 VAL 20 -0.79135
- 13 THR 16 GLY 18 -1.30777
- 14 THR 16 LEU 221 -0.31731
- 15 GLY 19 ARG 60 -0.69438
- 16 VAL 20 LYS 59 -0.45430
- 17 ALA 26 ASN 28 -0.54215
- 18 PRO 32 ILE 91 -0.36419
- 19 THR 33 ASP 90 -0.46961
- 20 LYS 34 PHE 89 -0.45020
- 21 HIS 35 THR 88 -0.45374
- 22 SER 36 VAL 87 -0.42810
- 23 PHE 39 ARG 219 -0.86074
- 24 THR 41 ARG 80 -0.31265
- 25 THR 41 LEU 220 -0.31996
- 26 GLU 43 ASN 45 -0.67315
- 27 GLU 43 PRO 79 -0.68016
- 28 ASP 44 ALA 78 -0.30134
- 29 SER 47 GLY 74 -0.37623
- 30 ALA 48 LEU 72 -0.43087
- 31 VAL 49 THR 223 -0.80560
- 32 SER 50 PHE 70 -0.69676
- 33 ILE 51 GLN 69 -0.87068
- 34 HIS 52 GLY 68 -0.62120
- 35 VAL 53 SER 66 -0.87941
- 36 LEU 54 LYS 65 -0.56789
- 37 GLN 55 ASN 64 -0.31032
- 38 ARG 60 ALA 62 -0.94539
- 39 ALA 61 ASP 63 -0.83007
- 40 ILE 85 ALA 101 -0.49418
- 41 PHE 89 HIS 98 -0.43657
- 42 ASP 90 LEU 97 -0.68776
- 43 ILE 91 GLY 95 -0.47393
- 44 ASP 92 ASP 94 -0.90759
- 45 ILE 96 ILE 114 -0.34742
- 46 LEU 97 THR 113 -0.52488
- 47 HIS 98 ILE 112 -0.56870
- 48 VAL 99 LYS 111 -0.46352
- 49 SER 100 GLN 110 -0.52109
- 50 ALA 101 LYS 108 -0.32675
- 51 LYS 102 GLY 107 -0.52042
- 52 ASP 103 ASN 105 -0.70315
- 53 LYS 115 SER 117 -0.87428
- 54 LEU 120 GLU 124 -0.44859
- 55 ASN 121 ASP 123 -1.08316
- 56 ASN 121 GLU 124 -0.64077
- 57 GLU 122 GLU 124 -1.57363
- 58 GLU 122 ILE 125 -0.53139
- 59 ASP 123 ILE 125 -1.02081
- 60 ASP 123 GLN 126 -0.44577
- 61 GLU 124 GLN 126 -1.36325
- 62 GLU 124 LYS 127 -0.65717
- 63 ILE 125 LYS 127 -1.68271
- 64 ILE 125 MET 128 -0.42723
- 65 GLN 126 MET 128 -1.29903
- 66 GLN 126 VAL 129 -0.66266
- 67 LYS 127 VAL 129 -1.44035
- 68 LYS 127 ARG 130 -0.47073
- 69 MET 128 ARG 130 -0.73031
- 70 MET 128 ASP 131 -0.40419
- 71 VAL 129 ASP 131 -1.08388
- 72 ARG 130 ALA 132 -0.53237
- 73 ASP 131 GLU 133 -1.33513
- 74 ASP 131 ALA 134 -0.41815
- 75 ALA 132 ALA 134 -0.85467
- 76 ALA 132 ASN 135 -0.58003
- 77 GLU 133 ASN 135 -1.50820
- 78 ASN 135 GLU 137 -1.25883
- 79 ASN 135 ALA 138 -0.51320
- 80 ALA 136 ALA 138 -1.09280
- 81 ALA 136 ASP 139 -0.56828
- 82 GLU 137 ASP 139 -1.89259
- 83 GLU 137 ARG 140 -0.66322
- 84 ALA 138 ARG 140 -1.26543
- 85 ALA 138 LYS 141 -0.61737
- 86 ASP 139 LYS 141 -1.19049
- 87 ASP 139 PHE 142 -0.37588
- 88 ARG 140 PHE 142 -0.68870
- 89 ARG 140 GLU 143 -0.45679
- 90 LYS 141 GLU 143 -1.48385
- 91 LYS 141 GLU 144 -0.41369
- 92 PHE 142 GLU 144 -0.85738
- 93 PHE 142 LEU 145 -0.39723
- 94 GLU 143 LEU 145 -1.57648
- 95 GLU 143 VAL 146 -0.41607
- 96 GLU 144 VAL 146 -0.70606
- 97 GLU 144 GLN 147 -0.36031
- 98 LEU 145 GLN 147 -1.13799
- 99 LEU 145 THR 148 -0.37000
-100 VAL 146 THR 148 -0.68055
-101 VAL 146 ARG 149 -0.43287
-102 GLN 147 ARG 149 -1.16267
-103 GLN 147 ASN 150 -0.44263
-104 THR 148 ASN 150 -0.89428
-105 THR 148 GLN 151 -0.33621
-106 ARG 149 GLN 151 -1.62681
-107 ARG 149 GLY 152 -0.52884
-108 ASN 150 GLY 152 -1.08940
-109 ASN 150 ASP 153 -0.35467
-110 GLN 151 ASP 153 -1.11532
-111 GLN 151 HIS 154 -0.55505
-112 GLY 152 HIS 154 -1.77598
-113 GLY 152 LEU 155 -0.75756
-114 ASP 153 LEU 155 -1.29193
-115 ASP 153 LEU 156 -0.55694
-116 HIS 154 LEU 156 -1.03717
-117 HIS 154 HIS 157 -0.53069
-118 LEU 155 HIS 157 -0.97171
-119 LEU 155 SER 158 -0.50065
-120 LEU 156 SER 158 -0.95684
-121 LEU 156 THR 159 -0.53162
-122 HIS 157 THR 159 -1.00636
-123 SER 158 ARG 160 -0.51136
-124 SER 158 LYS 161 -0.34866
-125 THR 159 LYS 161 -1.23388
-126 THR 159 GLN 162 -0.32068
-127 ARG 160 GLN 162 -0.53965
-128 LYS 161 VAL 163 -1.42093
-129 LYS 161 GLU 164 -0.40981
-130 GLN 162 GLU 164 -0.80184
-131 GLN 162 GLU 165 -0.32970
-132 VAL 163 GLU 165 -1.15667
-133 VAL 163 ALA 166 -0.45410
-134 GLU 164 ALA 166 -1.32101
-135 ALA 166 ASP 168 -1.03682
-136 ALA 166 LYS 169 -0.48946
-137 GLY 167 LYS 169 -0.70881
-138 PRO 171 ASP 173 -1.23283
-139 PRO 171 ASP 174 -0.63365
-140 ALA 172 ASP 174 -1.35289
-141 ALA 172 LYS 175 -0.44572
-142 ASP 173 LYS 175 -0.83323
-143 ASP 174 THR 176 -0.79635
-144 ASP 174 ALA 177 -0.30280
-145 LYS 175 ALA 177 -0.83618
-146 LYS 175 ILE 178 -0.41417
-147 THR 176 ILE 178 -1.02609
-148 THR 176 GLU 179 -0.40500
-149 ALA 177 GLU 179 -1.00051
-150 ALA 177 SER 180 -0.53778
-151 ILE 178 SER 180 -1.37710
-152 ILE 178 ALA 181 -0.61185
-153 GLU 179 ALA 181 -1.06781
-154 GLU 179 LEU 182 -0.41998
-155 SER 180 LEU 182 -1.02934
-156 SER 180 THR 183 -0.42251
-157 ALA 181 THR 183 -1.13167
-158 ALA 181 ALA 184 -0.48968
-159 LEU 182 ALA 184 -1.15656
-160 LEU 182 LEU 185 -0.50501
-161 THR 183 LEU 185 -1.17635
-162 THR 183 GLU 186 -0.44420
-163 ALA 184 GLU 186 -1.13205
-164 ALA 184 THR 187 -0.57367
-165 LEU 185 THR 187 -1.33753
-166 LEU 185 ALA 188 -0.56662
-167 GLU 186 ALA 188 -1.11525
-168 GLU 186 LEU 189 -0.36122
-169 THR 187 LEU 189 -1.04810
-170 ALA 188 LYS 190 -0.71286
-171 ASP 193 ALA 195 -1.03395
-172 ASP 193 ALA 196 -0.40947
-173 LYS 194 ALA 196 -1.10280
-174 LYS 194 ILE 197 -0.57122
-175 ALA 195 ILE 197 -1.37020
-176 ALA 195 GLU 198 -0.80959
-177 ALA 196 GLU 198 -1.38171
-178 ALA 196 ALA 199 -0.42633
-179 ILE 197 ALA 199 -0.79775
-180 ILE 197 LYS 200 -0.40022
-181 GLU 198 LYS 200 -1.05223
-182 GLU 198 MET 201 -0.37108
-183 ALA 199 MET 201 -0.85710
-184 ALA 199 GLN 202 -0.42516
-185 LYS 200 GLN 202 -1.80293
-186 LYS 200 GLU 203 -0.58545
-187 MET 201 GLU 203 -1.19919
-188 MET 201 LEU 204 -0.53934
-189 GLN 202 LEU 204 -1.47763
-190 GLN 202 ALA 205 -0.70252
-191 GLU 203 ALA 205 -1.33956
-192 GLU 203 GLN 206 -0.38278
-193 LEU 204 GLN 206 -0.90771
-194 LEU 204 VAL 207 -0.36798
-195 ALA 205 VAL 207 -0.67291
-196 SER 208 LYS 210 -0.93032
-197 SER 208 LEU 211 -0.37724
-198 GLN 209 LEU 211 -0.84727
-199 GLN 209 MET 212 -0.35185
-200 LYS 210 MET 212 -1.19690
-201 LYS 210 GLU 213 -0.47264
-202 LEU 211 GLU 213 -1.27379
-203 LEU 211 ILE 214 -0.68580
-204 MET 212 ILE 214 -1.28182
-205 MET 212 ALA 215 -0.60041
-206 GLU 213 ALA 215 -1.01183
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 173 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 10 13 55 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 95 100 114 109
- UNRES seq:
- beta 9 12 28 25
- beta 11 14 56 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 96 101 115 110
- helix 122 133
- helix 136 161
- helix 174 191
- helix 194 209
- helix 210 216
- roznica 0.378182568383933 1
- roznica 0.377478625611377 1
- roznica 0.376777860344606 1
- roznica 0.376080862119038 1
- roznica 0.375388197463945 1
- roznica 0.374700411968025 1
- roznica 0.374018032226037 1
- roznica 0.373341567637211 1
- roznica 0.372671512040408 1
- roznica 0.372008345140194 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 ILE 51
- 40 ILE 14 HIS 52
- 41 GLU 15 MET 17
- 42 GLU 15 GLY 18
- 43 GLU 15 GLY 19
- 44 GLU 15 VAL 20
- 45 GLU 15 MET 21
- 46 GLU 15 LEU 221
- 47 THR 16 GLY 18
- 48 THR 16 GLY 19
- 49 THR 16 LEU 220
- 50 THR 16 LEU 221
- 51 MET 17 GLY 19
- 52 GLY 19 LYS 59
- 53 GLY 19 ARG 60
- 54 GLY 19 ALA 61
- 55 VAL 20 LYS 59
- 56 VAL 20 ARG 60
- 57 THR 23 ILE 25
- 58 ALA 26 ASN 28
- 59 LYS 27 THR 29
- 60 THR 30 PRO 32
- 61 ILE 31 ILE 91
- 62 ILE 31 ASP 92
- 63 PRO 32 ASP 90
- 64 PRO 32 ILE 91
- 65 THR 33 PHE 89
- 66 THR 33 ASP 90
- 67 LYS 34 THR 88
- 68 LYS 34 PHE 89
- 69 HIS 35 VAL 87
- 70 HIS 35 THR 88
- 71 SER 36 GLU 86
- 72 SER 36 VAL 87
- 73 GLN 37 GLU 86
- 74 VAL 38 GLN 84
- 75 VAL 38 ASN 218
- 76 PHE 39 PRO 83
- 77 PHE 39 GLN 84
- 78 PHE 39 ASN 218
- 79 PHE 39 ARG 219
- 80 PHE 39 LEU 220
- 81 SER 40 ALA 42
- 82 SER 40 ARG 80
- 83 SER 40 GLY 81
- 84 SER 40 MET 82
- 85 SER 40 PRO 83
- 86 SER 40 ARG 219
- 87 SER 40 LEU 220
- 88 THR 41 GLU 43
- 89 THR 41 ARG 80
- 90 THR 41 LEU 220
- 91 THR 41 LEU 221
- 92 ALA 42 ARG 80
- 93 GLU 43 ASN 45
- 94 GLU 43 PRO 79
- 95 GLU 43 ARG 80
- 96 ASP 44 GLN 46
- 97 ASP 44 PRO 77
- 98 ASP 44 ALA 78
- 99 ASP 44 PRO 79
-100 ASN 45 SER 47
-101 ASN 45 PRO 77
-102 GLN 46 ALA 48
-103 SER 47 ASP 73
-104 SER 47 GLY 74
-105 ALA 48 ASN 71
-106 ALA 48 LEU 72
-107 ALA 48 ASP 73
-108 ALA 48 THR 223
-109 VAL 49 PHE 70
-110 VAL 49 ASN 71
-111 VAL 49 LEU 222
-112 VAL 49 THR 223
-113 SER 50 GLN 69
-114 SER 50 PHE 70
-115 ILE 51 GLY 68
-116 ILE 51 GLN 69
-117 HIS 52 SER 66
-118 HIS 52 LEU 67
-119 HIS 52 GLY 68
-120 HIS 52 GLN 69
-121 VAL 53 LYS 65
-122 VAL 53 SER 66
-123 VAL 53 LEU 67
-124 LEU 54 ASN 64
-125 LEU 54 LYS 65
-126 LEU 54 SER 66
-127 GLN 55 ASN 64
-128 GLY 56 ARG 58
-129 GLU 57 LYS 59
-130 ARG 58 ARG 60
-131 LYS 59 ALA 61
-132 ARG 60 ALA 62
-133 ARG 60 ASP 63
-134 ALA 61 ASP 63
-135 ALA 62 ASN 64
-136 LYS 65 LEU 67
-137 SER 66 GLY 68
-138 ILE 75 PRO 77
-139 ALA 78 ARG 80
-140 PRO 79 GLY 81
-141 ARG 80 MET 82
-142 GLY 81 PRO 83
-143 ILE 85 ALA 101
-144 ILE 85 LYS 102
-145 GLU 86 SER 100
-146 GLU 86 ALA 101
-147 VAL 87 VAL 99
-148 VAL 87 SER 100
-149 THR 88 HIS 98
-150 THR 88 VAL 99
-151 PHE 89 LEU 97
-152 PHE 89 HIS 98
-153 ASP 90 ILE 96
-154 ASP 90 LEU 97
-155 ILE 91 ALA 93
-156 ILE 91 ASP 94
-157 ILE 91 GLY 95
-158 ILE 91 ILE 96
-159 ILE 91 LEU 97
-160 ASP 92 ASP 94
-161 ASP 92 GLY 95
-162 ALA 93 GLY 95
-163 ASP 94 ILE 96
-164 GLY 95 LYS 115
-165 ILE 96 THR 113
-166 ILE 96 ILE 114
-167 ILE 96 LYS 115
-168 LEU 97 ILE 112
-169 LEU 97 THR 113
-170 HIS 98 LYS 111
-171 HIS 98 ILE 112
-172 HIS 98 THR 113
-173 VAL 99 GLN 110
-174 VAL 99 LYS 111
-175 SER 100 GLU 109
-176 SER 100 GLN 110
-177 ALA 101 LYS 108
-178 ALA 101 GLU 109
-179 LYS 102 LYS 104
-180 LYS 102 SER 106
-181 LYS 102 GLY 107
-182 LYS 102 LYS 108
-183 ASP 103 ASN 105
-184 ASP 103 SER 106
-185 LYS 104 SER 106
-186 ASN 105 GLY 107
-187 ILE 114 ALA 116
-188 LYS 115 SER 117
-189 ALA 116 SER 118
-190 LEU 120 GLU 122
-191 LEU 120 ASP 123
-192 LEU 120 GLU 124
-193 ASN 121 ASP 123
-194 ASN 121 GLU 124
-195 ASN 121 ILE 125
-196 GLU 122 GLU 124
-197 GLU 122 ILE 125
-198 ASP 123 ILE 125
-199 ASP 123 GLN 126
-200 GLU 124 GLN 126
-201 GLU 124 LYS 127
-202 ILE 125 LYS 127
-203 ILE 125 MET 128
-204 GLN 126 MET 128
-205 GLN 126 VAL 129
-206 GLN 126 ARG 130
-207 LYS 127 VAL 129
-208 LYS 127 ARG 130
-209 LYS 127 ASP 131
-210 MET 128 ARG 130
-211 MET 128 ASP 131
-212 VAL 129 ASP 131
-213 VAL 129 ALA 132
-214 ARG 130 ALA 132
-215 ARG 130 GLU 133
-216 ASP 131 GLU 133
-217 ASP 131 ALA 134
-218 ASP 131 ASN 135
-219 ALA 132 ALA 134
-220 ALA 132 ASN 135
-221 GLU 133 ASN 135
-222 ALA 134 ALA 136
-223 ASN 135 GLU 137
-224 ASN 135 ALA 138
-225 ASN 135 ASP 139
-226 ALA 136 ALA 138
-227 ALA 136 ASP 139
-228 GLU 137 ASP 139
-229 GLU 137 ARG 140
-230 GLU 137 LYS 141
-231 ALA 138 ARG 140
-232 ALA 138 LYS 141
-233 ALA 138 PHE 142
-234 ASP 139 LYS 141
-235 ASP 139 PHE 142
-236 ASP 139 GLU 143
-237 ARG 140 PHE 142
-238 ARG 140 GLU 143
-239 LYS 141 GLU 143
-240 LYS 141 GLU 144
-241 PHE 142 GLU 144
-242 PHE 142 LEU 145
-243 GLU 143 LEU 145
-244 GLU 143 VAL 146
-245 GLU 144 VAL 146
-246 GLU 144 GLN 147
-247 LEU 145 GLN 147
-248 LEU 145 THR 148
-249 LEU 145 ARG 149
-250 VAL 146 THR 148
-251 VAL 146 ARG 149
-252 VAL 146 ASN 150
-253 GLN 147 ARG 149
-254 GLN 147 ASN 150
-255 THR 148 ASN 150
-256 THR 148 GLN 151
-257 ARG 149 GLN 151
-258 ARG 149 GLY 152
-259 ASN 150 GLY 152
-260 ASN 150 ASP 153
-261 GLN 151 ASP 153
-262 GLN 151 HIS 154
-263 GLN 151 LEU 155
-264 GLY 152 HIS 154
-265 GLY 152 LEU 155
-266 GLY 152 LEU 156
-267 ASP 153 LEU 155
-268 ASP 153 LEU 156
-269 ASP 153 HIS 157
-270 HIS 154 LEU 156
-271 HIS 154 HIS 157
-272 HIS 154 SER 158
-273 LEU 155 HIS 157
-274 LEU 155 SER 158
-275 LEU 155 THR 159
-276 LEU 156 SER 158
-277 LEU 156 THR 159
-278 HIS 157 THR 159
-279 HIS 157 ARG 160
-280 SER 158 ARG 160
-281 SER 158 LYS 161
-282 SER 158 GLN 162
-283 THR 159 LYS 161
-284 THR 159 GLN 162
-285 ARG 160 GLN 162
-286 ARG 160 VAL 163
-287 LYS 161 VAL 163
-288 LYS 161 GLU 164
-289 GLN 162 GLU 164
-290 GLN 162 GLU 165
-291 VAL 163 GLU 165
-292 VAL 163 ALA 166
-293 GLU 164 ALA 166
-294 GLU 165 GLY 167
-295 ALA 166 ASP 168
-296 ALA 166 LYS 169
-297 GLY 167 LYS 169
-298 ASP 168 LEU 170
-299 LEU 170 ALA 172
-300 LEU 170 ASP 173
-301 LEU 170 ASP 174
-302 PRO 171 ASP 173
-303 PRO 171 ASP 174
-304 PRO 171 LYS 175
-305 ALA 172 ASP 174
-306 ALA 172 LYS 175
-307 ASP 173 LYS 175
-308 ASP 173 THR 176
-309 ASP 174 THR 176
-310 ASP 174 ALA 177
-311 LYS 175 ALA 177
-312 LYS 175 ILE 178
-313 THR 176 ILE 178
-314 THR 176 GLU 179
-315 ALA 177 GLU 179
-316 ALA 177 SER 180
-317 ALA 177 ALA 181
-318 ILE 178 SER 180
-319 ILE 178 ALA 181
-320 ILE 178 LEU 182
-321 GLU 179 ALA 181
-322 GLU 179 LEU 182
-323 SER 180 LEU 182
-324 SER 180 THR 183
-325 ALA 181 THR 183
-326 ALA 181 ALA 184
-327 ALA 181 LEU 185
-328 LEU 182 ALA 184
-329 LEU 182 LEU 185
-330 THR 183 LEU 185
-331 THR 183 GLU 186
-332 ALA 184 GLU 186
-333 ALA 184 THR 187
-334 ALA 184 ALA 188
-335 LEU 185 THR 187
-336 LEU 185 ALA 188
-337 GLU 186 ALA 188
-338 GLU 186 LEU 189
-339 THR 187 LEU 189
-340 THR 187 LYS 190
-341 ALA 188 LYS 190
-342 LEU 189 GLY 191
-343 GLY 191 ASP 193
-344 GLU 192 LYS 194
-345 ASP 193 ALA 195
-346 ASP 193 ALA 196
-347 LYS 194 ALA 196
-348 LYS 194 ILE 197
-349 LYS 194 GLU 198
-350 ALA 195 ILE 197
-351 ALA 195 GLU 198
-352 ALA 195 ALA 199
-353 ALA 196 GLU 198
-354 ALA 196 ALA 199
-355 ILE 197 ALA 199
-356 ILE 197 LYS 200
-357 GLU 198 LYS 200
-358 GLU 198 MET 201
-359 ALA 199 MET 201
-360 ALA 199 GLN 202
-361 LYS 200 GLN 202
-362 LYS 200 GLU 203
-363 MET 201 GLU 203
-364 MET 201 LEU 204
-365 MET 201 ALA 205
-366 GLN 202 LEU 204
-367 GLN 202 ALA 205
-368 GLU 203 ALA 205
-369 GLU 203 GLN 206
-370 LEU 204 GLN 206
-371 LEU 204 VAL 207
-372 ALA 205 VAL 207
-373 ALA 205 SER 208
-374 GLN 206 SER 208
-375 VAL 207 GLN 209
-376 SER 208 LYS 210
-377 SER 208 LEU 211
-378 GLN 209 LEU 211
-379 GLN 209 MET 212
-380 LYS 210 MET 212
-381 LYS 210 GLU 213
-382 LYS 210 ILE 214
-383 LEU 211 GLU 213
-384 LEU 211 ILE 214
-385 LEU 211 ALA 215
-386 MET 212 ILE 214
-387 MET 212 ALA 215
-388 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -211.041090796430
- VDW energy between peptide-group centers: -391.510830130323
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.57858
- 2 VAL 7 ASN 28 -0.57766
- 3 VAL 7 THR 29 -0.59512
- 4 PRO 9 LYS 27 -0.38322
- 5 LEU 10 ALA 26 -0.45144
- 6 LEU 10 GLN 55 -0.49766
- 7 SER 11 ILE 25 -0.75251
- 8 SER 11 GLN 55 -0.91116
- 9 LEU 12 THR 23 -0.48480
- 10 LEU 12 LEU 24 -0.39552
- 11 LEU 12 LEU 54 -0.68293
- 12 GLY 13 MET 21 -0.31638
- 13 GLY 13 THR 22 -0.39555
- 14 GLY 13 VAL 53 -0.56319
- 15 ILE 14 MET 21 -0.40570
- 16 GLU 15 GLY 19 -0.47213
- 17 GLU 15 VAL 20 -0.80256
- 18 THR 16 GLY 18 -1.30750
- 19 THR 16 LEU 221 -0.31652
- 20 GLY 19 ARG 60 -0.69340
- 21 VAL 20 LYS 59 -0.44980
- 22 VAL 20 ARG 60 -0.60749
- 23 ALA 26 ASN 28 -0.54087
- 24 PRO 32 ILE 91 -0.36993
- 25 THR 33 ASP 90 -0.47122
- 26 LYS 34 THR 88 -0.32293
- 27 LYS 34 PHE 89 -0.45599
- 28 HIS 35 THR 88 -0.45757
- 29 SER 36 VAL 87 -0.42410
- 30 PHE 39 ARG 219 -0.84843
- 31 THR 41 ARG 80 -0.30993
- 32 THR 41 LEU 220 -0.31864
- 33 GLU 43 ASN 45 -0.69365
- 34 GLU 43 PRO 79 -0.62010
- 35 ASP 44 ALA 78 -0.30058
- 36 SER 47 ASP 73 -0.32754
- 37 SER 47 GLY 74 -0.37402
- 38 ALA 48 LEU 72 -0.42864
- 39 VAL 49 THR 223 -0.80142
- 40 SER 50 PHE 70 -0.70763
- 41 ILE 51 GLN 69 -0.88398
- 42 HIS 52 GLY 68 -0.61778
- 43 VAL 53 SER 66 -0.87210
- 44 LEU 54 ASN 64 -0.32384
- 45 LEU 54 LYS 65 -0.56618
- 46 GLN 55 ASN 64 -0.30936
- 47 ARG 60 ALA 62 -0.94513
- 48 ALA 61 ASP 63 -0.83135
- 49 ILE 85 ALA 101 -0.49304
- 50 ILE 85 LYS 102 -0.31631
- 51 GLU 86 ALA 101 -0.32151
- 52 PHE 89 HIS 98 -0.43547
- 53 ASP 90 LEU 97 -0.68357
- 54 ILE 91 GLY 95 -0.47001
- 55 ILE 91 ILE 96 -0.43094
- 56 ASP 92 ASP 94 -0.89720
- 57 ILE 96 ILE 114 -0.34625
- 58 LEU 97 THR 113 -0.52894
- 59 HIS 98 ILE 112 -0.57203
- 60 VAL 99 LYS 111 -0.45946
- 61 SER 100 GLU 109 -0.38797
- 62 SER 100 GLN 110 -0.51610
- 63 ALA 101 LYS 108 -0.32499
- 64 LYS 102 GLY 107 -0.51760
- 65 ASP 103 ASN 105 -0.69556
- 66 LYS 115 SER 117 -0.87029
- 67 LEU 120 GLU 124 -0.43949
- 68 ASN 121 ASP 123 -1.06829
- 69 ASN 121 GLU 124 -0.60469
- 70 GLU 122 GLU 124 -1.46544
- 71 GLU 122 ILE 125 -0.52381
- 72 ASP 123 ILE 125 -1.05607
- 73 ASP 123 GLN 126 -0.46517
- 74 GLU 124 GLN 126 -1.43619
- 75 GLU 124 LYS 127 -0.65918
- 76 ILE 125 LYS 127 -1.60826
- 77 ILE 125 MET 128 -0.42320
- 78 GLN 126 MET 128 -1.25123
- 79 GLN 126 VAL 129 -0.64727
- 80 LYS 127 VAL 129 -1.49194
- 81 LYS 127 ARG 130 -0.47901
- 82 MET 128 ARG 130 -0.73916
- 83 MET 128 ASP 131 -0.40449
- 84 VAL 129 ASP 131 -1.07278
- 85 ARG 130 ALA 132 -0.55632
- 86 ASP 131 GLU 133 -1.39064
- 87 ASP 131 ALA 134 -0.42461
- 88 ALA 132 ALA 134 -0.86372
- 89 ALA 132 ASN 135 -0.54681
- 90 GLU 133 ASN 135 -1.36575
- 91 ASN 135 GLU 137 -1.32457
- 92 ASN 135 ALA 138 -0.53061
- 93 ALA 136 ALA 138 -1.09933
- 94 ALA 136 ASP 139 -0.55918
- 95 GLU 137 ASP 139 -1.77873
- 96 GLU 137 ARG 140 -0.63894
- 97 ALA 138 ARG 140 -1.28432
- 98 ALA 138 LYS 141 -0.61287
- 99 ASP 139 LYS 141 -1.19390
-100 ASP 139 PHE 142 -0.39394
-101 ARG 140 PHE 142 -0.71961
-102 ARG 140 GLU 143 -0.46975
-103 LYS 141 GLU 143 -1.50481
-104 LYS 141 GLU 144 -0.41485
-105 PHE 142 GLU 144 -0.85579
-106 PHE 142 LEU 145 -0.39123
-107 GLU 143 LEU 145 -1.48383
-108 GLU 143 VAL 146 -0.40683
-109 GLU 144 VAL 146 -0.72089
-110 GLU 144 GLN 147 -0.35596
-111 LEU 145 GLN 147 -1.10635
-112 LEU 145 THR 148 -0.37566
-113 VAL 146 THR 148 -0.69305
-114 VAL 146 ARG 149 -0.44383
-115 GLN 147 ARG 149 -1.19646
-116 GLN 147 ASN 150 -0.44783
-117 THR 148 ASN 150 -0.89485
-118 THR 148 GLN 151 -0.33912
-119 ARG 149 GLN 151 -1.56209
-120 ARG 149 GLY 152 -0.51000
-121 ASN 150 GLY 152 -1.07532
-122 ASN 150 ASP 153 -0.35632
-123 GLN 151 ASP 153 -1.12977
-124 GLN 151 HIS 154 -0.55783
-125 GLY 152 HIS 154 -1.76715
-126 GLY 152 LEU 155 -0.75818
-127 ASP 153 LEU 155 -1.29903
-128 ASP 153 LEU 156 -0.56032
-129 HIS 154 LEU 156 -1.04637
-130 HIS 154 HIS 157 -0.53608
-131 LEU 155 HIS 157 -0.98414
-132 LEU 155 SER 158 -0.50237
-133 LEU 156 SER 158 -0.94704
-134 LEU 156 THR 159 -0.51980
-135 HIS 157 THR 159 -1.00488
-136 SER 158 ARG 160 -0.53370
-137 SER 158 LYS 161 -0.36423
-138 THR 159 LYS 161 -1.25896
-139 THR 159 GLN 162 -0.32394
-140 ARG 160 GLN 162 -0.54533
-141 LYS 161 VAL 163 -1.34680
-142 LYS 161 GLU 164 -0.40828
-143 GLN 162 GLU 164 -0.84719
-144 GLN 162 GLU 165 -0.34377
-145 VAL 163 GLU 165 -1.19442
-146 VAL 163 ALA 166 -0.45477
-147 GLU 164 ALA 166 -1.26865
-148 ALA 166 ASP 168 -1.02938
-149 ALA 166 LYS 169 -0.48831
-150 GLY 167 LYS 169 -0.70254
-151 PRO 171 ASP 173 -1.22494
-152 PRO 171 ASP 174 -0.63099
-153 ALA 172 ASP 174 -1.35072
-154 ALA 172 LYS 175 -0.44645
-155 ASP 173 LYS 175 -0.83707
-156 ASP 174 THR 176 -0.79378
-157 ASP 174 ALA 177 -0.30711
-158 LYS 175 ALA 177 -0.85002
-159 LYS 175 ILE 178 -0.41672
-160 THR 176 ILE 178 -1.02103
-161 THR 176 GLU 179 -0.40204
-162 ALA 177 GLU 179 -0.99016
-163 ALA 177 SER 180 -0.52840
-164 ILE 178 SER 180 -1.34867
-165 ILE 178 ALA 181 -0.60921
-166 GLU 179 ALA 181 -1.07341
-167 GLU 179 LEU 182 -0.42504
-168 SER 180 LEU 182 -1.03093
-169 SER 180 THR 183 -0.42663
-170 ALA 181 THR 183 -1.12703
-171 ALA 181 ALA 184 -0.49221
-172 LEU 182 ALA 184 -1.16438
-173 LEU 182 LEU 185 -0.50480
-174 THR 183 LEU 185 -1.16782
-175 THR 183 GLU 186 -0.44289
-176 ALA 184 GLU 186 -1.13005
-177 ALA 184 THR 187 -0.57428
-178 LEU 185 THR 187 -1.35163
-179 LEU 185 ALA 188 -0.57222
-180 GLU 186 ALA 188 -1.12134
-181 GLU 186 LEU 189 -0.36222
-182 THR 187 LEU 189 -1.05299
-183 ALA 188 LYS 190 -0.70977
-184 ASP 193 ALA 195 -1.03282
-185 ASP 193 ALA 196 -0.41168
-186 LYS 194 ALA 196 -1.12430
-187 LYS 194 ILE 197 -0.57226
-188 ALA 195 ILE 197 -1.35794
-189 ALA 195 GLU 198 -0.80155
-190 ALA 196 GLU 198 -1.37989
-191 ALA 196 ALA 199 -0.43151
-192 ILE 197 ALA 199 -0.80698
-193 ILE 197 LYS 200 -0.41054
-194 GLU 198 LYS 200 -1.08916
-195 GLU 198 MET 201 -0.37630
-196 ALA 199 MET 201 -0.84696
-197 ALA 199 GLN 202 -0.42161
-198 LYS 200 GLN 202 -1.77116
-199 LYS 200 GLU 203 -0.57691
-200 MET 201 GLU 203 -1.20062
-201 MET 201 LEU 204 -0.54359
-202 GLN 202 LEU 204 -1.49220
-203 GLN 202 ALA 205 -0.70668
-204 GLU 203 ALA 205 -1.33783
-205 GLU 203 GLN 206 -0.38187
-206 LEU 204 GLN 206 -0.90469
-207 LEU 204 VAL 207 -0.36753
-208 ALA 205 VAL 207 -0.67099
-209 SER 208 LYS 210 -0.92847
-210 SER 208 LEU 211 -0.38058
-211 GLN 209 LEU 211 -0.85503
-212 GLN 209 MET 212 -0.35370
-213 LYS 210 MET 212 -1.18960
-214 LYS 210 GLU 213 -0.47177
-215 LEU 211 GLU 213 -1.27772
-216 LEU 211 ILE 214 -0.68408
-217 MET 212 ILE 214 -1.28086
-218 MET 212 ALA 215 -0.60505
-219 GLU 213 ALA 215 -1.02841
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.57858
- 2 VAL 7 THR 29 -0.59512
- 3 PRO 9 LYS 27 -0.38322
- 4 LEU 10 ALA 26 -0.45144
- 5 SER 11 ILE 25 -0.75251
- 6 SER 11 GLN 55 -0.91116
- 7 LEU 12 THR 23 -0.48480
- 8 LEU 12 LEU 54 -0.68293
- 9 GLY 13 THR 22 -0.39555
- 10 GLY 13 VAL 53 -0.56319
- 11 ILE 14 MET 21 -0.40570
- 12 GLU 15 VAL 20 -0.80256
- 13 THR 16 GLY 18 -1.30750
- 14 THR 16 LEU 221 -0.31652
- 15 GLY 19 ARG 60 -0.69340
- 16 VAL 20 LYS 59 -0.44980
- 17 ALA 26 ASN 28 -0.54087
- 18 PRO 32 ILE 91 -0.36993
- 19 THR 33 ASP 90 -0.47122
- 20 LYS 34 PHE 89 -0.45599
- 21 HIS 35 THR 88 -0.45757
- 22 SER 36 VAL 87 -0.42410
- 23 PHE 39 ARG 219 -0.84843
- 24 THR 41 ARG 80 -0.30993
- 25 THR 41 LEU 220 -0.31864
- 26 GLU 43 ASN 45 -0.69365
- 27 GLU 43 PRO 79 -0.62010
- 28 ASP 44 ALA 78 -0.30058
- 29 SER 47 GLY 74 -0.37402
- 30 ALA 48 LEU 72 -0.42864
- 31 VAL 49 THR 223 -0.80142
- 32 SER 50 PHE 70 -0.70763
- 33 ILE 51 GLN 69 -0.88398
- 34 HIS 52 GLY 68 -0.61778
- 35 VAL 53 SER 66 -0.87210
- 36 LEU 54 LYS 65 -0.56618
- 37 GLN 55 ASN 64 -0.30936
- 38 ARG 60 ALA 62 -0.94513
- 39 ALA 61 ASP 63 -0.83135
- 40 ILE 85 ALA 101 -0.49304
- 41 PHE 89 HIS 98 -0.43547
- 42 ASP 90 LEU 97 -0.68357
- 43 ILE 91 GLY 95 -0.47001
- 44 ASP 92 ASP 94 -0.89720
- 45 ILE 96 ILE 114 -0.34625
- 46 LEU 97 THR 113 -0.52894
- 47 HIS 98 ILE 112 -0.57203
- 48 VAL 99 LYS 111 -0.45946
- 49 SER 100 GLN 110 -0.51610
- 50 ALA 101 LYS 108 -0.32499
- 51 LYS 102 GLY 107 -0.51760
- 52 ASP 103 ASN 105 -0.69556
- 53 LYS 115 SER 117 -0.87029
- 54 LEU 120 GLU 124 -0.43949
- 55 ASN 121 ASP 123 -1.06829
- 56 ASN 121 GLU 124 -0.60469
- 57 GLU 122 GLU 124 -1.46544
- 58 GLU 122 ILE 125 -0.52381
- 59 ASP 123 ILE 125 -1.05607
- 60 ASP 123 GLN 126 -0.46517
- 61 GLU 124 GLN 126 -1.43619
- 62 GLU 124 LYS 127 -0.65918
- 63 ILE 125 LYS 127 -1.60826
- 64 ILE 125 MET 128 -0.42320
- 65 GLN 126 MET 128 -1.25123
- 66 GLN 126 VAL 129 -0.64727
- 67 LYS 127 VAL 129 -1.49194
- 68 LYS 127 ARG 130 -0.47901
- 69 MET 128 ARG 130 -0.73916
- 70 MET 128 ASP 131 -0.40449
- 71 VAL 129 ASP 131 -1.07278
- 72 ARG 130 ALA 132 -0.55632
- 73 ASP 131 GLU 133 -1.39064
- 74 ASP 131 ALA 134 -0.42461
- 75 ALA 132 ALA 134 -0.86372
- 76 ALA 132 ASN 135 -0.54681
- 77 GLU 133 ASN 135 -1.36575
- 78 ASN 135 GLU 137 -1.32457
- 79 ASN 135 ALA 138 -0.53061
- 80 ALA 136 ALA 138 -1.09933
- 81 ALA 136 ASP 139 -0.55918
- 82 GLU 137 ASP 139 -1.77873
- 83 GLU 137 ARG 140 -0.63894
- 84 ALA 138 ARG 140 -1.28432
- 85 ALA 138 LYS 141 -0.61287
- 86 ASP 139 LYS 141 -1.19390
- 87 ASP 139 PHE 142 -0.39394
- 88 ARG 140 PHE 142 -0.71961
- 89 ARG 140 GLU 143 -0.46975
- 90 LYS 141 GLU 143 -1.50481
- 91 LYS 141 GLU 144 -0.41485
- 92 PHE 142 GLU 144 -0.85579
- 93 PHE 142 LEU 145 -0.39123
- 94 GLU 143 LEU 145 -1.48383
- 95 GLU 143 VAL 146 -0.40683
- 96 GLU 144 VAL 146 -0.72089
- 97 GLU 144 GLN 147 -0.35596
- 98 LEU 145 GLN 147 -1.10635
- 99 LEU 145 THR 148 -0.37566
-100 VAL 146 THR 148 -0.69305
-101 VAL 146 ARG 149 -0.44383
-102 GLN 147 ARG 149 -1.19646
-103 GLN 147 ASN 150 -0.44783
-104 THR 148 ASN 150 -0.89485
-105 THR 148 GLN 151 -0.33912
-106 ARG 149 GLN 151 -1.56209
-107 ARG 149 GLY 152 -0.51000
-108 ASN 150 GLY 152 -1.07532
-109 ASN 150 ASP 153 -0.35632
-110 GLN 151 ASP 153 -1.12977
-111 GLN 151 HIS 154 -0.55783
-112 GLY 152 HIS 154 -1.76715
-113 GLY 152 LEU 155 -0.75818
-114 ASP 153 LEU 155 -1.29903
-115 ASP 153 LEU 156 -0.56032
-116 HIS 154 LEU 156 -1.04637
-117 HIS 154 HIS 157 -0.53608
-118 LEU 155 HIS 157 -0.98414
-119 LEU 155 SER 158 -0.50237
-120 LEU 156 SER 158 -0.94704
-121 LEU 156 THR 159 -0.51980
-122 HIS 157 THR 159 -1.00488
-123 SER 158 ARG 160 -0.53370
-124 SER 158 LYS 161 -0.36423
-125 THR 159 LYS 161 -1.25896
-126 THR 159 GLN 162 -0.32394
-127 ARG 160 GLN 162 -0.54533
-128 LYS 161 VAL 163 -1.34680
-129 LYS 161 GLU 164 -0.40828
-130 GLN 162 GLU 164 -0.84719
-131 GLN 162 GLU 165 -0.34377
-132 VAL 163 GLU 165 -1.19442
-133 VAL 163 ALA 166 -0.45477
-134 GLU 164 ALA 166 -1.26865
-135 ALA 166 ASP 168 -1.02938
-136 ALA 166 LYS 169 -0.48831
-137 GLY 167 LYS 169 -0.70254
-138 PRO 171 ASP 173 -1.22494
-139 PRO 171 ASP 174 -0.63099
-140 ALA 172 ASP 174 -1.35072
-141 ALA 172 LYS 175 -0.44645
-142 ASP 173 LYS 175 -0.83707
-143 ASP 174 THR 176 -0.79378
-144 ASP 174 ALA 177 -0.30711
-145 LYS 175 ALA 177 -0.85002
-146 LYS 175 ILE 178 -0.41672
-147 THR 176 ILE 178 -1.02103
-148 THR 176 GLU 179 -0.40204
-149 ALA 177 GLU 179 -0.99016
-150 ALA 177 SER 180 -0.52840
-151 ILE 178 SER 180 -1.34867
-152 ILE 178 ALA 181 -0.60921
-153 GLU 179 ALA 181 -1.07341
-154 GLU 179 LEU 182 -0.42504
-155 SER 180 LEU 182 -1.03093
-156 SER 180 THR 183 -0.42663
-157 ALA 181 THR 183 -1.12703
-158 ALA 181 ALA 184 -0.49221
-159 LEU 182 ALA 184 -1.16438
-160 LEU 182 LEU 185 -0.50480
-161 THR 183 LEU 185 -1.16782
-162 THR 183 GLU 186 -0.44289
-163 ALA 184 GLU 186 -1.13005
-164 ALA 184 THR 187 -0.57428
-165 LEU 185 THR 187 -1.35163
-166 LEU 185 ALA 188 -0.57222
-167 GLU 186 ALA 188 -1.12134
-168 GLU 186 LEU 189 -0.36222
-169 THR 187 LEU 189 -1.05299
-170 ALA 188 LYS 190 -0.70977
-171 ASP 193 ALA 195 -1.03282
-172 ASP 193 ALA 196 -0.41168
-173 LYS 194 ALA 196 -1.12430
-174 LYS 194 ILE 197 -0.57226
-175 ALA 195 ILE 197 -1.35794
-176 ALA 195 GLU 198 -0.80155
-177 ALA 196 GLU 198 -1.37989
-178 ALA 196 ALA 199 -0.43151
-179 ILE 197 ALA 199 -0.80698
-180 ILE 197 LYS 200 -0.41054
-181 GLU 198 LYS 200 -1.08916
-182 GLU 198 MET 201 -0.37630
-183 ALA 199 MET 201 -0.84696
-184 ALA 199 GLN 202 -0.42161
-185 LYS 200 GLN 202 -1.77116
-186 LYS 200 GLU 203 -0.57691
-187 MET 201 GLU 203 -1.20062
-188 MET 201 LEU 204 -0.54359
-189 GLN 202 LEU 204 -1.49220
-190 GLN 202 ALA 205 -0.70668
-191 GLU 203 ALA 205 -1.33783
-192 GLU 203 GLN 206 -0.38187
-193 LEU 204 GLN 206 -0.90469
-194 LEU 204 VAL 207 -0.36753
-195 ALA 205 VAL 207 -0.67099
-196 SER 208 LYS 210 -0.92847
-197 SER 208 LEU 211 -0.38058
-198 GLN 209 LEU 211 -0.85503
-199 GLN 209 MET 212 -0.35370
-200 LYS 210 MET 212 -1.18960
-201 LYS 210 GLU 213 -0.47177
-202 LEU 211 GLU 213 -1.27772
-203 LEU 211 ILE 214 -0.68408
-204 MET 212 ILE 214 -1.28086
-205 MET 212 ALA 215 -0.60505
-206 GLU 213 ALA 215 -1.02841
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 173 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 10 13 55 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 95 100 114 109
- UNRES seq:
- beta 9 12 28 25
- beta 11 14 56 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 96 101 115 110
- helix 122 133
- helix 136 161
- helix 174 191
- helix 194 209
- helix 210 216
- roznica 0.371352515989093 1
- roznica 0.370704496891049 1
- roznica 0.370064731038649 1
- roznica 0.369433650632774 1
- roznica 0.368811677025296 1
- roznica 0.368199220544005 1
- roznica 0.367596680106576 1
- roznica 0.367004442583688 1
- roznica 0.366422881948810 1
- roznica 0.365852358260807 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 ILE 51
- 40 ILE 14 HIS 52
- 41 GLU 15 MET 17
- 42 GLU 15 GLY 18
- 43 GLU 15 GLY 19
- 44 GLU 15 VAL 20
- 45 GLU 15 MET 21
- 46 GLU 15 LEU 221
- 47 THR 16 GLY 18
- 48 THR 16 GLY 19
- 49 THR 16 LEU 220
- 50 THR 16 LEU 221
- 51 MET 17 GLY 19
- 52 GLY 19 LYS 59
- 53 GLY 19 ARG 60
- 54 GLY 19 ALA 61
- 55 VAL 20 LYS 59
- 56 VAL 20 ARG 60
- 57 THR 23 ILE 25
- 58 ALA 26 ASN 28
- 59 LYS 27 THR 29
- 60 THR 30 PRO 32
- 61 ILE 31 ILE 91
- 62 ILE 31 ASP 92
- 63 PRO 32 ASP 90
- 64 PRO 32 ILE 91
- 65 THR 33 PHE 89
- 66 THR 33 ASP 90
- 67 LYS 34 THR 88
- 68 LYS 34 PHE 89
- 69 HIS 35 VAL 87
- 70 HIS 35 THR 88
- 71 SER 36 GLU 86
- 72 SER 36 VAL 87
- 73 GLN 37 GLU 86
- 74 VAL 38 GLN 84
- 75 VAL 38 ASN 218
- 76 PHE 39 PRO 83
- 77 PHE 39 GLN 84
- 78 PHE 39 ASN 218
- 79 PHE 39 ARG 219
- 80 PHE 39 LEU 220
- 81 SER 40 ALA 42
- 82 SER 40 ARG 80
- 83 SER 40 GLY 81
- 84 SER 40 MET 82
- 85 SER 40 PRO 83
- 86 SER 40 ARG 219
- 87 SER 40 LEU 220
- 88 THR 41 GLU 43
- 89 THR 41 ARG 80
- 90 THR 41 LEU 220
- 91 THR 41 LEU 221
- 92 ALA 42 ARG 80
- 93 GLU 43 ASN 45
- 94 GLU 43 PRO 79
- 95 GLU 43 ARG 80
- 96 ASP 44 GLN 46
- 97 ASP 44 PRO 77
- 98 ASP 44 ALA 78
- 99 ASP 44 PRO 79
-100 ASN 45 SER 47
-101 ASN 45 PRO 77
-102 GLN 46 ALA 48
-103 SER 47 ASP 73
-104 SER 47 GLY 74
-105 ALA 48 ASN 71
-106 ALA 48 LEU 72
-107 ALA 48 ASP 73
-108 ALA 48 THR 223
-109 VAL 49 PHE 70
-110 VAL 49 ASN 71
-111 VAL 49 LEU 222
-112 VAL 49 THR 223
-113 SER 50 GLN 69
-114 SER 50 PHE 70
-115 ILE 51 GLY 68
-116 ILE 51 GLN 69
-117 HIS 52 SER 66
-118 HIS 52 LEU 67
-119 HIS 52 GLY 68
-120 HIS 52 GLN 69
-121 VAL 53 LYS 65
-122 VAL 53 SER 66
-123 VAL 53 LEU 67
-124 LEU 54 ASN 64
-125 LEU 54 LYS 65
-126 LEU 54 SER 66
-127 GLN 55 ASN 64
-128 GLY 56 ARG 58
-129 GLU 57 LYS 59
-130 ARG 58 ARG 60
-131 LYS 59 ALA 61
-132 ARG 60 ALA 62
-133 ARG 60 ASP 63
-134 ALA 61 ASP 63
-135 ALA 62 ASN 64
-136 LYS 65 LEU 67
-137 SER 66 GLY 68
-138 ILE 75 PRO 77
-139 ALA 78 ARG 80
-140 PRO 79 GLY 81
-141 ARG 80 MET 82
-142 GLY 81 PRO 83
-143 ILE 85 ALA 101
-144 ILE 85 LYS 102
-145 GLU 86 SER 100
-146 GLU 86 ALA 101
-147 VAL 87 VAL 99
-148 VAL 87 SER 100
-149 THR 88 HIS 98
-150 THR 88 VAL 99
-151 PHE 89 LEU 97
-152 PHE 89 HIS 98
-153 ASP 90 ILE 96
-154 ASP 90 LEU 97
-155 ILE 91 ALA 93
-156 ILE 91 ASP 94
-157 ILE 91 GLY 95
-158 ILE 91 ILE 96
-159 ILE 91 LEU 97
-160 ASP 92 ASP 94
-161 ASP 92 GLY 95
-162 ALA 93 GLY 95
-163 ASP 94 ILE 96
-164 GLY 95 LYS 115
-165 ILE 96 THR 113
-166 ILE 96 ILE 114
-167 ILE 96 LYS 115
-168 LEU 97 ILE 112
-169 LEU 97 THR 113
-170 HIS 98 LYS 111
-171 HIS 98 ILE 112
-172 HIS 98 THR 113
-173 VAL 99 GLN 110
-174 VAL 99 LYS 111
-175 SER 100 GLU 109
-176 SER 100 GLN 110
-177 ALA 101 LYS 108
-178 ALA 101 GLU 109
-179 LYS 102 LYS 104
-180 LYS 102 SER 106
-181 LYS 102 GLY 107
-182 LYS 102 LYS 108
-183 ASP 103 ASN 105
-184 ASP 103 SER 106
-185 LYS 104 SER 106
-186 ASN 105 GLY 107
-187 ILE 114 ALA 116
-188 LYS 115 SER 117
-189 ALA 116 SER 118
-190 LEU 120 GLU 122
-191 LEU 120 ASP 123
-192 LEU 120 GLU 124
-193 ASN 121 ASP 123
-194 ASN 121 GLU 124
-195 ASN 121 ILE 125
-196 GLU 122 GLU 124
-197 GLU 122 ILE 125
-198 ASP 123 ILE 125
-199 ASP 123 GLN 126
-200 GLU 124 GLN 126
-201 GLU 124 LYS 127
-202 ILE 125 LYS 127
-203 ILE 125 MET 128
-204 GLN 126 MET 128
-205 GLN 126 VAL 129
-206 GLN 126 ARG 130
-207 LYS 127 VAL 129
-208 LYS 127 ARG 130
-209 LYS 127 ASP 131
-210 MET 128 ARG 130
-211 MET 128 ASP 131
-212 VAL 129 ASP 131
-213 VAL 129 ALA 132
-214 ARG 130 ALA 132
-215 ARG 130 GLU 133
-216 ASP 131 GLU 133
-217 ASP 131 ALA 134
-218 ASP 131 ASN 135
-219 ALA 132 ALA 134
-220 ALA 132 ASN 135
-221 GLU 133 ASN 135
-222 ALA 134 ALA 136
-223 ASN 135 GLU 137
-224 ASN 135 ALA 138
-225 ASN 135 ASP 139
-226 ALA 136 ALA 138
-227 ALA 136 ASP 139
-228 GLU 137 ASP 139
-229 GLU 137 ARG 140
-230 GLU 137 LYS 141
-231 ALA 138 ARG 140
-232 ALA 138 LYS 141
-233 ALA 138 PHE 142
-234 ASP 139 LYS 141
-235 ASP 139 PHE 142
-236 ASP 139 GLU 143
-237 ARG 140 PHE 142
-238 ARG 140 GLU 143
-239 LYS 141 GLU 143
-240 LYS 141 GLU 144
-241 PHE 142 GLU 144
-242 PHE 142 LEU 145
-243 GLU 143 LEU 145
-244 GLU 143 VAL 146
-245 GLU 144 VAL 146
-246 GLU 144 GLN 147
-247 LEU 145 GLN 147
-248 LEU 145 THR 148
-249 LEU 145 ARG 149
-250 VAL 146 THR 148
-251 VAL 146 ARG 149
-252 VAL 146 ASN 150
-253 GLN 147 ARG 149
-254 GLN 147 ASN 150
-255 THR 148 ASN 150
-256 THR 148 GLN 151
-257 ARG 149 GLN 151
-258 ARG 149 GLY 152
-259 ASN 150 GLY 152
-260 ASN 150 ASP 153
-261 GLN 151 ASP 153
-262 GLN 151 HIS 154
-263 GLN 151 LEU 155
-264 GLY 152 HIS 154
-265 GLY 152 LEU 155
-266 GLY 152 LEU 156
-267 ASP 153 LEU 155
-268 ASP 153 LEU 156
-269 ASP 153 HIS 157
-270 HIS 154 LEU 156
-271 HIS 154 HIS 157
-272 HIS 154 SER 158
-273 LEU 155 HIS 157
-274 LEU 155 SER 158
-275 LEU 155 THR 159
-276 LEU 156 SER 158
-277 LEU 156 THR 159
-278 HIS 157 THR 159
-279 HIS 157 ARG 160
-280 SER 158 ARG 160
-281 SER 158 LYS 161
-282 SER 158 GLN 162
-283 THR 159 LYS 161
-284 THR 159 GLN 162
-285 ARG 160 GLN 162
-286 ARG 160 VAL 163
-287 LYS 161 VAL 163
-288 LYS 161 GLU 164
-289 GLN 162 GLU 164
-290 GLN 162 GLU 165
-291 VAL 163 GLU 165
-292 VAL 163 ALA 166
-293 GLU 164 ALA 166
-294 GLU 165 GLY 167
-295 ALA 166 ASP 168
-296 ALA 166 LYS 169
-297 GLY 167 LYS 169
-298 ASP 168 LEU 170
-299 LEU 170 ALA 172
-300 LEU 170 ASP 173
-301 LEU 170 ASP 174
-302 PRO 171 ASP 173
-303 PRO 171 ASP 174
-304 PRO 171 LYS 175
-305 ALA 172 ASP 174
-306 ALA 172 LYS 175
-307 ASP 173 LYS 175
-308 ASP 173 THR 176
-309 ASP 174 THR 176
-310 ASP 174 ALA 177
-311 LYS 175 ALA 177
-312 LYS 175 ILE 178
-313 THR 176 ILE 178
-314 THR 176 GLU 179
-315 ALA 177 GLU 179
-316 ALA 177 SER 180
-317 ALA 177 ALA 181
-318 ILE 178 SER 180
-319 ILE 178 ALA 181
-320 ILE 178 LEU 182
-321 GLU 179 ALA 181
-322 GLU 179 LEU 182
-323 SER 180 LEU 182
-324 SER 180 THR 183
-325 ALA 181 THR 183
-326 ALA 181 ALA 184
-327 ALA 181 LEU 185
-328 LEU 182 ALA 184
-329 LEU 182 LEU 185
-330 THR 183 LEU 185
-331 THR 183 GLU 186
-332 ALA 184 GLU 186
-333 ALA 184 THR 187
-334 ALA 184 ALA 188
-335 LEU 185 THR 187
-336 LEU 185 ALA 188
-337 GLU 186 ALA 188
-338 GLU 186 LEU 189
-339 THR 187 LEU 189
-340 THR 187 LYS 190
-341 ALA 188 LYS 190
-342 LEU 189 GLY 191
-343 GLY 191 ASP 193
-344 GLU 192 LYS 194
-345 ASP 193 ALA 195
-346 ASP 193 ALA 196
-347 LYS 194 ALA 196
-348 LYS 194 ILE 197
-349 LYS 194 GLU 198
-350 ALA 195 ILE 197
-351 ALA 195 GLU 198
-352 ALA 195 ALA 199
-353 ALA 196 GLU 198
-354 ALA 196 ALA 199
-355 ILE 197 ALA 199
-356 ILE 197 LYS 200
-357 GLU 198 LYS 200
-358 GLU 198 MET 201
-359 ALA 199 MET 201
-360 ALA 199 GLN 202
-361 LYS 200 GLN 202
-362 LYS 200 GLU 203
-363 MET 201 GLU 203
-364 MET 201 LEU 204
-365 MET 201 ALA 205
-366 GLN 202 LEU 204
-367 GLN 202 ALA 205
-368 GLU 203 ALA 205
-369 GLU 203 GLN 206
-370 LEU 204 GLN 206
-371 LEU 204 VAL 207
-372 ALA 205 VAL 207
-373 ALA 205 SER 208
-374 GLN 206 SER 208
-375 VAL 207 GLN 209
-376 SER 208 LYS 210
-377 SER 208 LEU 211
-378 GLN 209 LEU 211
-379 GLN 209 MET 212
-380 LYS 210 MET 212
-381 LYS 210 GLU 213
-382 LYS 210 ILE 214
-383 LEU 211 GLU 213
-384 LEU 211 ILE 214
-385 LEU 211 ALA 215
-386 MET 212 ILE 214
-387 MET 212 ALA 215
-388 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -210.815190666843
- VDW energy between peptide-group centers: -392.963067831144
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.57416
- 2 VAL 7 ASN 28 -0.57785
- 3 VAL 7 THR 29 -0.59433
- 4 PRO 9 LYS 27 -0.38583
- 5 LEU 10 ALA 26 -0.44789
- 6 LEU 10 GLN 55 -0.49952
- 7 LEU 10 GLY 56 -0.30171
- 8 SER 11 ILE 25 -0.75371
- 9 SER 11 GLN 55 -0.90996
- 10 LEU 12 THR 23 -0.48556
- 11 LEU 12 LEU 24 -0.39805
- 12 LEU 12 LEU 54 -0.68662
- 13 GLY 13 MET 21 -0.31440
- 14 GLY 13 THR 22 -0.39372
- 15 GLY 13 VAL 53 -0.56775
- 16 ILE 14 MET 21 -0.40502
- 17 GLU 15 GLY 19 -0.47046
- 18 GLU 15 VAL 20 -0.81402
- 19 THR 16 GLY 18 -1.30119
- 20 THR 16 LEU 221 -0.31709
- 21 GLY 19 ARG 60 -0.68832
- 22 VAL 20 LYS 59 -0.44453
- 23 VAL 20 ARG 60 -0.60274
- 24 ALA 26 ASN 28 -0.53625
- 25 PRO 32 ILE 91 -0.37532
- 26 THR 33 ASP 90 -0.47253
- 27 LYS 34 THR 88 -0.32531
- 28 LYS 34 PHE 89 -0.46188
- 29 HIS 35 THR 88 -0.46098
- 30 SER 36 VAL 87 -0.42010
- 31 PHE 39 ARG 219 -0.83535
- 32 SER 40 LEU 220 -0.30174
- 33 THR 41 ARG 80 -0.30663
- 34 THR 41 LEU 220 -0.31826
- 35 GLU 43 ASN 45 -0.71776
- 36 GLU 43 PRO 79 -0.56612
- 37 SER 47 ASP 73 -0.33253
- 38 SER 47 GLY 74 -0.37159
- 39 ALA 48 LEU 72 -0.42776
- 40 VAL 49 THR 223 -0.79647
- 41 SER 50 PHE 70 -0.71930
- 42 ILE 51 GLN 69 -0.89927
- 43 HIS 52 GLY 68 -0.61397
- 44 VAL 53 SER 66 -0.86425
- 45 LEU 54 ASN 64 -0.32415
- 46 LEU 54 LYS 65 -0.56284
- 47 GLN 55 ASN 64 -0.30889
- 48 ARG 60 ALA 62 -0.94506
- 49 ALA 61 ASP 63 -0.83418
- 50 ILE 85 ALA 101 -0.49319
- 51 ILE 85 LYS 102 -0.31403
- 52 GLU 86 ALA 101 -0.32072
- 53 PHE 89 HIS 98 -0.43328
- 54 ASP 90 LEU 97 -0.67978
- 55 ILE 91 GLY 95 -0.46728
- 56 ILE 91 ILE 96 -0.43142
- 57 ASP 92 ASP 94 -0.88901
- 58 ILE 96 ILE 114 -0.34480
- 59 LEU 97 THR 113 -0.53366
- 60 HIS 98 ILE 112 -0.57394
- 61 VAL 99 LYS 111 -0.45672
- 62 SER 100 GLU 109 -0.38355
- 63 SER 100 GLN 110 -0.51042
- 64 ALA 101 LYS 108 -0.32354
- 65 LYS 102 GLY 107 -0.51544
- 66 ASP 103 ASN 105 -0.69171
- 67 LYS 115 SER 117 -0.86964
- 68 LEU 120 GLU 124 -0.43068
- 69 ASN 121 ASP 123 -1.05076
- 70 ASN 121 GLU 124 -0.57240
- 71 GLU 122 GLU 124 -1.36763
- 72 GLU 122 ILE 125 -0.51788
- 73 ASP 123 ILE 125 -1.09471
- 74 ASP 123 GLN 126 -0.48561
- 75 GLU 124 GLN 126 -1.50635
- 76 GLU 124 LYS 127 -0.66262
- 77 ILE 125 LYS 127 -1.53231
- 78 ILE 125 MET 128 -0.41730
- 79 GLN 126 MET 128 -1.20132
- 80 GLN 126 VAL 129 -0.63011
- 81 LYS 127 VAL 129 -1.52290
- 82 LYS 127 ARG 130 -0.48491
- 83 MET 128 ARG 130 -0.74612
- 84 MET 128 ASP 131 -0.40594
- 85 VAL 129 ASP 131 -1.06135
- 86 ARG 130 ALA 132 -0.58166
- 87 ARG 130 GLU 133 -0.30441
- 88 ASP 131 GLU 133 -1.42850
- 89 ASP 131 ALA 134 -0.42876
- 90 ALA 132 ALA 134 -0.86817
- 91 ALA 132 ASN 135 -0.51840
- 92 GLU 133 ASN 135 -1.25406
- 93 ASN 135 GLU 137 -1.37472
- 94 ASN 135 ALA 138 -0.54453
- 95 ALA 136 ALA 138 -1.10230
- 96 ALA 136 ASP 139 -0.54864
- 97 GLU 137 ASP 139 -1.67851
- 98 GLU 137 ARG 140 -0.61705
- 99 ALA 138 ARG 140 -1.30226
-100 ALA 138 LYS 141 -0.60910
-101 ASP 139 LYS 141 -1.19818
-102 ASP 139 PHE 142 -0.41369
-103 ARG 140 PHE 142 -0.75398
-104 ARG 140 GLU 143 -0.48200
-105 LYS 141 GLU 143 -1.51633
-106 LYS 141 GLU 144 -0.41503
-107 PHE 142 GLU 144 -0.85349
-108 PHE 142 LEU 145 -0.38452
-109 GLU 143 LEU 145 -1.40080
-110 GLU 143 VAL 146 -0.39821
-111 GLU 144 VAL 146 -0.73756
-112 GLU 144 GLN 147 -0.35209
-113 LEU 145 GLN 147 -1.07630
-114 LEU 145 THR 148 -0.38210
-115 VAL 146 THR 148 -0.71007
-116 VAL 146 ARG 149 -0.45521
-117 GLN 147 ARG 149 -1.22393
-118 GLN 147 ASN 150 -0.45206
-119 THR 148 ASN 150 -0.89466
-120 THR 148 GLN 151 -0.34112
-121 ARG 149 GLN 151 -1.49912
-122 ARG 149 GLY 152 -0.49194
-123 ASN 150 GLY 152 -1.06105
-124 ASN 150 ASP 153 -0.35786
-125 GLN 151 ASP 153 -1.14552
-126 GLN 151 HIS 154 -0.56102
-127 GLY 152 HIS 154 -1.76328
-128 GLY 152 LEU 155 -0.75935
-129 ASP 153 LEU 155 -1.30585
-130 ASP 153 LEU 156 -0.56379
-131 HIS 154 LEU 156 -1.05722
-132 HIS 154 HIS 157 -0.54259
-133 LEU 155 HIS 157 -0.99776
-134 LEU 155 SER 158 -0.50406
-135 LEU 156 SER 158 -0.93711
-136 LEU 156 THR 159 -0.50887
-137 HIS 157 THR 159 -1.00132
-138 SER 158 ARG 160 -0.55602
-139 SER 158 LYS 161 -0.37778
-140 THR 159 LYS 161 -1.27310
-141 THR 159 GLN 162 -0.32644
-142 ARG 160 GLN 162 -0.54981
-143 LYS 161 VAL 163 -1.29020
-144 LYS 161 GLU 164 -0.40921
-145 GLN 162 GLU 164 -0.89070
-146 GLN 162 GLU 165 -0.35894
-147 VAL 163 GLU 165 -1.23143
-148 VAL 163 ALA 166 -0.45569
-149 GLU 164 ALA 166 -1.21380
-150 ALA 166 ASP 168 -1.02114
-151 ALA 166 LYS 169 -0.48856
-152 GLY 167 LYS 169 -0.69804
-153 PRO 171 ASP 173 -1.21674
-154 PRO 171 ASP 174 -0.62876
-155 ALA 172 ASP 174 -1.34922
-156 ALA 172 LYS 175 -0.44860
-157 ASP 173 LYS 175 -0.84345
-158 ASP 174 THR 176 -0.79001
-159 ASP 174 ALA 177 -0.31154
-160 LYS 175 ALA 177 -0.86413
-161 LYS 175 ILE 178 -0.41905
-162 THR 176 ILE 178 -1.01816
-163 THR 176 GLU 179 -0.39887
-164 ALA 177 GLU 179 -0.97757
-165 ALA 177 SER 180 -0.51904
-166 ILE 178 SER 180 -1.32414
-167 ILE 178 ALA 181 -0.60639
-168 GLU 179 ALA 181 -1.07609
-169 GLU 179 LEU 182 -0.42947
-170 SER 180 LEU 182 -1.03065
-171 SER 180 THR 183 -0.43080
-172 ALA 181 THR 183 -1.12407
-173 ALA 181 ALA 184 -0.49503
-174 LEU 182 ALA 184 -1.17114
-175 LEU 182 LEU 185 -0.50466
-176 THR 183 LEU 185 -1.16034
-177 THR 183 GLU 186 -0.44234
-178 ALA 184 GLU 186 -1.12932
-179 ALA 184 THR 187 -0.57528
-180 LEU 185 THR 187 -1.36653
-181 LEU 185 ALA 188 -0.57771
-182 GLU 186 ALA 188 -1.12557
-183 GLU 186 LEU 189 -0.36280
-184 THR 187 LEU 189 -1.05869
-185 ALA 188 LYS 190 -0.70693
-186 ASP 193 ALA 195 -1.03566
-187 ASP 193 ALA 196 -0.41413
-188 LYS 194 ALA 196 -1.14467
-189 LYS 194 ILE 197 -0.57282
-190 ALA 195 ILE 197 -1.34606
-191 ALA 195 GLU 198 -0.79467
-192 ALA 196 GLU 198 -1.37777
-193 ALA 196 ALA 199 -0.43718
-194 ILE 197 ALA 199 -0.81986
-195 ILE 197 LYS 200 -0.42083
-196 GLU 198 LYS 200 -1.11738
-197 GLU 198 MET 201 -0.38077
-198 ALA 199 MET 201 -0.84315
-199 ALA 199 GLN 202 -0.41750
-200 LYS 200 GLN 202 -1.74004
-201 LYS 200 GLU 203 -0.56903
-202 MET 201 GLU 203 -1.20409
-203 MET 201 LEU 204 -0.54781
-204 GLN 202 LEU 204 -1.51321
-205 GLN 202 ALA 205 -0.71190
-206 GLU 203 ALA 205 -1.33290
-207 GLU 203 GLN 206 -0.38097
-208 LEU 204 GLN 206 -0.90339
-209 LEU 204 VAL 207 -0.36594
-210 ALA 205 VAL 207 -0.66782
-211 SER 208 LYS 210 -0.92907
-212 SER 208 LEU 211 -0.38495
-213 GLN 209 LEU 211 -0.86352
-214 GLN 209 MET 212 -0.35555
-215 LYS 210 MET 212 -1.17912
-216 LYS 210 GLU 213 -0.47097
-217 LEU 211 GLU 213 -1.28299
-218 LEU 211 ILE 214 -0.68274
-219 MET 212 ILE 214 -1.27928
-220 MET 212 ALA 215 -0.60932
-221 GLU 213 ALA 215 -1.04471
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.57416
- 2 VAL 7 THR 29 -0.59433
- 3 PRO 9 LYS 27 -0.38583
- 4 LEU 10 ALA 26 -0.44789
- 5 LEU 10 GLY 56 -0.30171
- 6 SER 11 ILE 25 -0.75371
- 7 SER 11 GLN 55 -0.90996
- 8 LEU 12 THR 23 -0.48556
- 9 LEU 12 LEU 54 -0.68662
- 10 GLY 13 THR 22 -0.39372
- 11 GLY 13 VAL 53 -0.56775
- 12 ILE 14 MET 21 -0.40502
- 13 GLU 15 VAL 20 -0.81402
- 14 THR 16 GLY 18 -1.30119
- 15 THR 16 LEU 221 -0.31709
- 16 GLY 19 ARG 60 -0.68832
- 17 VAL 20 LYS 59 -0.44453
- 18 ALA 26 ASN 28 -0.53625
- 19 PRO 32 ILE 91 -0.37532
- 20 THR 33 ASP 90 -0.47253
- 21 LYS 34 PHE 89 -0.46188
- 22 HIS 35 THR 88 -0.46098
- 23 SER 36 VAL 87 -0.42010
- 24 PHE 39 ARG 219 -0.83535
- 25 THR 41 ARG 80 -0.30663
- 26 THR 41 LEU 220 -0.31826
- 27 GLU 43 ASN 45 -0.71776
- 28 GLU 43 PRO 79 -0.56612
- 29 SER 47 GLY 74 -0.37159
- 30 ALA 48 LEU 72 -0.42776
- 31 VAL 49 THR 223 -0.79647
- 32 SER 50 PHE 70 -0.71930
- 33 ILE 51 GLN 69 -0.89927
- 34 HIS 52 GLY 68 -0.61397
- 35 VAL 53 SER 66 -0.86425
- 36 LEU 54 LYS 65 -0.56284
- 37 GLN 55 ASN 64 -0.30889
- 38 ARG 60 ALA 62 -0.94506
- 39 ALA 61 ASP 63 -0.83418
- 40 ILE 85 ALA 101 -0.49319
- 41 PHE 89 HIS 98 -0.43328
- 42 ASP 90 LEU 97 -0.67978
- 43 ILE 91 GLY 95 -0.46728
- 44 ASP 92 ASP 94 -0.88901
- 45 ILE 96 ILE 114 -0.34480
- 46 LEU 97 THR 113 -0.53366
- 47 HIS 98 ILE 112 -0.57394
- 48 VAL 99 LYS 111 -0.45672
- 49 SER 100 GLN 110 -0.51042
- 50 ALA 101 LYS 108 -0.32354
- 51 LYS 102 GLY 107 -0.51544
- 52 ASP 103 ASN 105 -0.69171
- 53 LYS 115 SER 117 -0.86964
- 54 LEU 120 GLU 124 -0.43068
- 55 ASN 121 ASP 123 -1.05076
- 56 ASN 121 GLU 124 -0.57240
- 57 GLU 122 GLU 124 -1.36763
- 58 GLU 122 ILE 125 -0.51788
- 59 ASP 123 ILE 125 -1.09471
- 60 ASP 123 GLN 126 -0.48561
- 61 GLU 124 GLN 126 -1.50635
- 62 GLU 124 LYS 127 -0.66262
- 63 ILE 125 LYS 127 -1.53231
- 64 ILE 125 MET 128 -0.41730
- 65 GLN 126 MET 128 -1.20132
- 66 GLN 126 VAL 129 -0.63011
- 67 LYS 127 VAL 129 -1.52290
- 68 LYS 127 ARG 130 -0.48491
- 69 MET 128 ARG 130 -0.74612
- 70 MET 128 ASP 131 -0.40594
- 71 VAL 129 ASP 131 -1.06135
- 72 ARG 130 ALA 132 -0.58166
- 73 ARG 130 GLU 133 -0.30441
- 74 ASP 131 GLU 133 -1.42850
- 75 ASP 131 ALA 134 -0.42876
- 76 ALA 132 ALA 134 -0.86817
- 77 ALA 132 ASN 135 -0.51840
- 78 GLU 133 ASN 135 -1.25406
- 79 ASN 135 GLU 137 -1.37472
- 80 ASN 135 ALA 138 -0.54453
- 81 ALA 136 ALA 138 -1.10230
- 82 ALA 136 ASP 139 -0.54864
- 83 GLU 137 ASP 139 -1.67851
- 84 GLU 137 ARG 140 -0.61705
- 85 ALA 138 ARG 140 -1.30226
- 86 ALA 138 LYS 141 -0.60910
- 87 ASP 139 LYS 141 -1.19818
- 88 ASP 139 PHE 142 -0.41369
- 89 ARG 140 PHE 142 -0.75398
- 90 ARG 140 GLU 143 -0.48200
- 91 LYS 141 GLU 143 -1.51633
- 92 LYS 141 GLU 144 -0.41503
- 93 PHE 142 GLU 144 -0.85349
- 94 PHE 142 LEU 145 -0.38452
- 95 GLU 143 LEU 145 -1.40080
- 96 GLU 143 VAL 146 -0.39821
- 97 GLU 144 VAL 146 -0.73756
- 98 GLU 144 GLN 147 -0.35209
- 99 LEU 145 GLN 147 -1.07630
-100 LEU 145 THR 148 -0.38210
-101 VAL 146 THR 148 -0.71007
-102 VAL 146 ARG 149 -0.45521
-103 GLN 147 ARG 149 -1.22393
-104 GLN 147 ASN 150 -0.45206
-105 THR 148 ASN 150 -0.89466
-106 THR 148 GLN 151 -0.34112
-107 ARG 149 GLN 151 -1.49912
-108 ARG 149 GLY 152 -0.49194
-109 ASN 150 GLY 152 -1.06105
-110 ASN 150 ASP 153 -0.35786
-111 GLN 151 ASP 153 -1.14552
-112 GLN 151 HIS 154 -0.56102
-113 GLY 152 HIS 154 -1.76328
-114 GLY 152 LEU 155 -0.75935
-115 ASP 153 LEU 155 -1.30585
-116 ASP 153 LEU 156 -0.56379
-117 HIS 154 LEU 156 -1.05722
-118 HIS 154 HIS 157 -0.54259
-119 LEU 155 HIS 157 -0.99776
-120 LEU 155 SER 158 -0.50406
-121 LEU 156 SER 158 -0.93711
-122 LEU 156 THR 159 -0.50887
-123 HIS 157 THR 159 -1.00132
-124 SER 158 ARG 160 -0.55602
-125 SER 158 LYS 161 -0.37778
-126 THR 159 LYS 161 -1.27310
-127 THR 159 GLN 162 -0.32644
-128 ARG 160 GLN 162 -0.54981
-129 LYS 161 VAL 163 -1.29020
-130 LYS 161 GLU 164 -0.40921
-131 GLN 162 GLU 164 -0.89070
-132 GLN 162 GLU 165 -0.35894
-133 VAL 163 GLU 165 -1.23143
-134 VAL 163 ALA 166 -0.45569
-135 GLU 164 ALA 166 -1.21380
-136 ALA 166 ASP 168 -1.02114
-137 ALA 166 LYS 169 -0.48856
-138 GLY 167 LYS 169 -0.69804
-139 PRO 171 ASP 173 -1.21674
-140 PRO 171 ASP 174 -0.62876
-141 ALA 172 ASP 174 -1.34922
-142 ALA 172 LYS 175 -0.44860
-143 ASP 173 LYS 175 -0.84345
-144 ASP 174 THR 176 -0.79001
-145 ASP 174 ALA 177 -0.31154
-146 LYS 175 ALA 177 -0.86413
-147 LYS 175 ILE 178 -0.41905
-148 THR 176 ILE 178 -1.01816
-149 THR 176 GLU 179 -0.39887
-150 ALA 177 GLU 179 -0.97757
-151 ALA 177 SER 180 -0.51904
-152 ILE 178 SER 180 -1.32414
-153 ILE 178 ALA 181 -0.60639
-154 GLU 179 ALA 181 -1.07609
-155 GLU 179 LEU 182 -0.42947
-156 SER 180 LEU 182 -1.03065
-157 SER 180 THR 183 -0.43080
-158 ALA 181 THR 183 -1.12407
-159 ALA 181 ALA 184 -0.49503
-160 LEU 182 ALA 184 -1.17114
-161 LEU 182 LEU 185 -0.50466
-162 THR 183 LEU 185 -1.16034
-163 THR 183 GLU 186 -0.44234
-164 ALA 184 GLU 186 -1.12932
-165 ALA 184 THR 187 -0.57528
-166 LEU 185 THR 187 -1.36653
-167 LEU 185 ALA 188 -0.57771
-168 GLU 186 ALA 188 -1.12557
-169 GLU 186 LEU 189 -0.36280
-170 THR 187 LEU 189 -1.05869
-171 ALA 188 LYS 190 -0.70693
-172 ASP 193 ALA 195 -1.03566
-173 ASP 193 ALA 196 -0.41413
-174 LYS 194 ALA 196 -1.14467
-175 LYS 194 ILE 197 -0.57282
-176 ALA 195 ILE 197 -1.34606
-177 ALA 195 GLU 198 -0.79467
-178 ALA 196 GLU 198 -1.37777
-179 ALA 196 ALA 199 -0.43718
-180 ILE 197 ALA 199 -0.81986
-181 ILE 197 LYS 200 -0.42083
-182 GLU 198 LYS 200 -1.11738
-183 GLU 198 MET 201 -0.38077
-184 ALA 199 MET 201 -0.84315
-185 ALA 199 GLN 202 -0.41750
-186 LYS 200 GLN 202 -1.74004
-187 LYS 200 GLU 203 -0.56903
-188 MET 201 GLU 203 -1.20409
-189 MET 201 LEU 204 -0.54781
-190 GLN 202 LEU 204 -1.51321
-191 GLN 202 ALA 205 -0.71190
-192 GLU 203 ALA 205 -1.33290
-193 GLU 203 GLN 206 -0.38097
-194 LEU 204 GLN 206 -0.90339
-195 LEU 204 VAL 207 -0.36594
-196 ALA 205 VAL 207 -0.66782
-197 SER 208 LYS 210 -0.92907
-198 SER 208 LEU 211 -0.38495
-199 GLN 209 LEU 211 -0.86352
-200 GLN 209 MET 212 -0.35555
-201 LYS 210 MET 212 -1.17912
-202 LYS 210 GLU 213 -0.47097
-203 LEU 211 GLU 213 -1.28299
-204 LEU 211 ILE 214 -0.68274
-205 MET 212 ILE 214 -1.27928
-206 MET 212 ALA 215 -0.60932
-207 GLU 213 ALA 215 -1.04471
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 173 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 95 100 114 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 96 101 115 110
- helix 122 133
- helix 136 161
- helix 174 191
- helix 194 209
- helix 210 216
- roznica 0.365293265359164 1
- roznica 0.364745882315158 1
- roznica 0.364210519490948 1
- roznica 0.363687467981446 1
- roznica 0.363176998155444 1
- roznica 0.362679358190351 1
- roznica 0.362194772683988 1
- roznica 0.361723441332028 1
- roznica 0.361265537739376 1
- roznica 0.360821208381390 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 ILE 51
- 40 ILE 14 HIS 52
- 41 GLU 15 MET 17
- 42 GLU 15 GLY 18
- 43 GLU 15 GLY 19
- 44 GLU 15 VAL 20
- 45 GLU 15 MET 21
- 46 GLU 15 LEU 221
- 47 THR 16 GLY 18
- 48 THR 16 GLY 19
- 49 THR 16 LEU 220
- 50 THR 16 LEU 221
- 51 MET 17 GLY 19
- 52 GLY 19 LYS 59
- 53 GLY 19 ARG 60
- 54 GLY 19 ALA 61
- 55 VAL 20 LYS 59
- 56 VAL 20 ARG 60
- 57 THR 23 ILE 25
- 58 ALA 26 ASN 28
- 59 LYS 27 THR 29
- 60 THR 30 PRO 32
- 61 ILE 31 ILE 91
- 62 ILE 31 ASP 92
- 63 PRO 32 ASP 90
- 64 PRO 32 ILE 91
- 65 THR 33 PHE 89
- 66 THR 33 ASP 90
- 67 LYS 34 THR 88
- 68 LYS 34 PHE 89
- 69 HIS 35 VAL 87
- 70 HIS 35 THR 88
- 71 SER 36 GLU 86
- 72 SER 36 VAL 87
- 73 GLN 37 GLU 86
- 74 VAL 38 GLN 84
- 75 VAL 38 ASN 218
- 76 PHE 39 PRO 83
- 77 PHE 39 GLN 84
- 78 PHE 39 ASN 218
- 79 PHE 39 ARG 219
- 80 PHE 39 LEU 220
- 81 SER 40 ALA 42
- 82 SER 40 ARG 80
- 83 SER 40 GLY 81
- 84 SER 40 MET 82
- 85 SER 40 PRO 83
- 86 SER 40 ARG 219
- 87 SER 40 LEU 220
- 88 THR 41 GLU 43
- 89 THR 41 ARG 80
- 90 THR 41 LEU 220
- 91 THR 41 LEU 221
- 92 ALA 42 ARG 80
- 93 GLU 43 ASN 45
- 94 GLU 43 PRO 79
- 95 GLU 43 ARG 80
- 96 ASP 44 GLN 46
- 97 ASP 44 PRO 77
- 98 ASP 44 ALA 78
- 99 ASP 44 PRO 79
-100 ASN 45 SER 47
-101 ASN 45 PRO 77
-102 GLN 46 ALA 48
-103 SER 47 ASP 73
-104 SER 47 GLY 74
-105 ALA 48 ASN 71
-106 ALA 48 LEU 72
-107 ALA 48 ASP 73
-108 ALA 48 THR 223
-109 VAL 49 PHE 70
-110 VAL 49 ASN 71
-111 VAL 49 LEU 222
-112 VAL 49 THR 223
-113 SER 50 GLN 69
-114 SER 50 PHE 70
-115 ILE 51 GLY 68
-116 ILE 51 GLN 69
-117 HIS 52 SER 66
-118 HIS 52 LEU 67
-119 HIS 52 GLY 68
-120 HIS 52 GLN 69
-121 VAL 53 LYS 65
-122 VAL 53 SER 66
-123 VAL 53 LEU 67
-124 LEU 54 ASN 64
-125 LEU 54 LYS 65
-126 LEU 54 SER 66
-127 GLN 55 ASN 64
-128 GLY 56 ARG 58
-129 GLU 57 LYS 59
-130 ARG 58 ARG 60
-131 LYS 59 ALA 61
-132 ARG 60 ALA 62
-133 ARG 60 ASP 63
-134 ALA 61 ASP 63
-135 ALA 62 ASN 64
-136 LYS 65 LEU 67
-137 SER 66 GLY 68
-138 ILE 75 PRO 77
-139 ALA 78 ARG 80
-140 PRO 79 GLY 81
-141 ARG 80 MET 82
-142 GLY 81 PRO 83
-143 ILE 85 ALA 101
-144 ILE 85 LYS 102
-145 GLU 86 SER 100
-146 GLU 86 ALA 101
-147 VAL 87 VAL 99
-148 VAL 87 SER 100
-149 THR 88 HIS 98
-150 THR 88 VAL 99
-151 PHE 89 LEU 97
-152 PHE 89 HIS 98
-153 ASP 90 ILE 96
-154 ASP 90 LEU 97
-155 ILE 91 ALA 93
-156 ILE 91 ASP 94
-157 ILE 91 GLY 95
-158 ILE 91 ILE 96
-159 ILE 91 LEU 97
-160 ASP 92 ASP 94
-161 ASP 92 GLY 95
-162 ALA 93 GLY 95
-163 ASP 94 ILE 96
-164 GLY 95 LYS 115
-165 ILE 96 THR 113
-166 ILE 96 ILE 114
-167 ILE 96 LYS 115
-168 LEU 97 ILE 112
-169 LEU 97 THR 113
-170 HIS 98 LYS 111
-171 HIS 98 ILE 112
-172 HIS 98 THR 113
-173 VAL 99 GLN 110
-174 VAL 99 LYS 111
-175 SER 100 GLU 109
-176 SER 100 GLN 110
-177 ALA 101 LYS 108
-178 ALA 101 GLU 109
-179 LYS 102 LYS 104
-180 LYS 102 SER 106
-181 LYS 102 GLY 107
-182 LYS 102 LYS 108
-183 ASP 103 ASN 105
-184 ASP 103 SER 106
-185 LYS 104 SER 106
-186 ASN 105 GLY 107
-187 ILE 114 ALA 116
-188 LYS 115 SER 117
-189 ALA 116 SER 118
-190 LEU 120 GLU 122
-191 LEU 120 ASP 123
-192 LEU 120 GLU 124
-193 ASN 121 ASP 123
-194 ASN 121 GLU 124
-195 ASN 121 ILE 125
-196 GLU 122 GLU 124
-197 GLU 122 ILE 125
-198 ASP 123 ILE 125
-199 ASP 123 GLN 126
-200 GLU 124 GLN 126
-201 GLU 124 LYS 127
-202 ILE 125 LYS 127
-203 ILE 125 MET 128
-204 GLN 126 MET 128
-205 GLN 126 VAL 129
-206 GLN 126 ARG 130
-207 LYS 127 VAL 129
-208 LYS 127 ARG 130
-209 LYS 127 ASP 131
-210 MET 128 ARG 130
-211 MET 128 ASP 131
-212 VAL 129 ASP 131
-213 VAL 129 ALA 132
-214 ARG 130 ALA 132
-215 ARG 130 GLU 133
-216 ASP 131 GLU 133
-217 ASP 131 ALA 134
-218 ASP 131 ASN 135
-219 ALA 132 ALA 134
-220 ALA 132 ASN 135
-221 GLU 133 ASN 135
-222 ALA 134 ALA 136
-223 ASN 135 GLU 137
-224 ASN 135 ALA 138
-225 ASN 135 ASP 139
-226 ALA 136 ALA 138
-227 ALA 136 ASP 139
-228 GLU 137 ASP 139
-229 GLU 137 ARG 140
-230 GLU 137 LYS 141
-231 ALA 138 ARG 140
-232 ALA 138 LYS 141
-233 ALA 138 PHE 142
-234 ASP 139 LYS 141
-235 ASP 139 PHE 142
-236 ASP 139 GLU 143
-237 ARG 140 PHE 142
-238 ARG 140 GLU 143
-239 LYS 141 GLU 143
-240 LYS 141 GLU 144
-241 PHE 142 GLU 144
-242 PHE 142 LEU 145
-243 GLU 143 LEU 145
-244 GLU 143 VAL 146
-245 GLU 144 VAL 146
-246 GLU 144 GLN 147
-247 LEU 145 GLN 147
-248 LEU 145 THR 148
-249 LEU 145 ARG 149
-250 VAL 146 THR 148
-251 VAL 146 ARG 149
-252 VAL 146 ASN 150
-253 GLN 147 ARG 149
-254 GLN 147 ASN 150
-255 THR 148 ASN 150
-256 THR 148 GLN 151
-257 ARG 149 GLN 151
-258 ARG 149 GLY 152
-259 ASN 150 GLY 152
-260 ASN 150 ASP 153
-261 GLN 151 ASP 153
-262 GLN 151 HIS 154
-263 GLN 151 LEU 155
-264 GLY 152 HIS 154
-265 GLY 152 LEU 155
-266 GLY 152 LEU 156
-267 ASP 153 LEU 155
-268 ASP 153 LEU 156
-269 ASP 153 HIS 157
-270 HIS 154 LEU 156
-271 HIS 154 HIS 157
-272 HIS 154 SER 158
-273 LEU 155 HIS 157
-274 LEU 155 SER 158
-275 LEU 155 THR 159
-276 LEU 156 SER 158
-277 LEU 156 THR 159
-278 HIS 157 THR 159
-279 HIS 157 ARG 160
-280 SER 158 ARG 160
-281 SER 158 LYS 161
-282 SER 158 GLN 162
-283 THR 159 LYS 161
-284 THR 159 GLN 162
-285 ARG 160 GLN 162
-286 ARG 160 VAL 163
-287 LYS 161 VAL 163
-288 LYS 161 GLU 164
-289 GLN 162 GLU 164
-290 GLN 162 GLU 165
-291 VAL 163 GLU 165
-292 VAL 163 ALA 166
-293 GLU 164 ALA 166
-294 GLU 165 GLY 167
-295 ALA 166 ASP 168
-296 ALA 166 LYS 169
-297 GLY 167 LYS 169
-298 ASP 168 LEU 170
-299 LEU 170 ALA 172
-300 LEU 170 ASP 173
-301 LEU 170 ASP 174
-302 PRO 171 ASP 173
-303 PRO 171 ASP 174
-304 PRO 171 LYS 175
-305 ALA 172 ASP 174
-306 ALA 172 LYS 175
-307 ASP 173 LYS 175
-308 ASP 173 THR 176
-309 ASP 174 THR 176
-310 ASP 174 ALA 177
-311 LYS 175 ALA 177
-312 LYS 175 ILE 178
-313 THR 176 ILE 178
-314 THR 176 GLU 179
-315 ALA 177 GLU 179
-316 ALA 177 SER 180
-317 ALA 177 ALA 181
-318 ILE 178 SER 180
-319 ILE 178 ALA 181
-320 ILE 178 LEU 182
-321 GLU 179 ALA 181
-322 GLU 179 LEU 182
-323 SER 180 LEU 182
-324 SER 180 THR 183
-325 ALA 181 THR 183
-326 ALA 181 ALA 184
-327 ALA 181 LEU 185
-328 LEU 182 ALA 184
-329 LEU 182 LEU 185
-330 THR 183 LEU 185
-331 THR 183 GLU 186
-332 ALA 184 GLU 186
-333 ALA 184 THR 187
-334 ALA 184 ALA 188
-335 LEU 185 THR 187
-336 LEU 185 ALA 188
-337 GLU 186 ALA 188
-338 GLU 186 LEU 189
-339 THR 187 LEU 189
-340 THR 187 LYS 190
-341 ALA 188 LYS 190
-342 LEU 189 GLY 191
-343 GLY 191 ASP 193
-344 GLU 192 LYS 194
-345 ASP 193 ALA 195
-346 ASP 193 ALA 196
-347 LYS 194 ALA 196
-348 LYS 194 ILE 197
-349 LYS 194 GLU 198
-350 ALA 195 ILE 197
-351 ALA 195 GLU 198
-352 ALA 195 ALA 199
-353 ALA 196 GLU 198
-354 ALA 196 ALA 199
-355 ALA 196 LYS 200
-356 ILE 197 ALA 199
-357 ILE 197 LYS 200
-358 GLU 198 LYS 200
-359 GLU 198 MET 201
-360 ALA 199 MET 201
-361 ALA 199 GLN 202
-362 LYS 200 GLN 202
-363 LYS 200 GLU 203
-364 MET 201 GLU 203
-365 MET 201 LEU 204
-366 MET 201 ALA 205
-367 GLN 202 LEU 204
-368 GLN 202 ALA 205
-369 GLU 203 ALA 205
-370 GLU 203 GLN 206
-371 LEU 204 GLN 206
-372 LEU 204 VAL 207
-373 ALA 205 VAL 207
-374 ALA 205 SER 208
-375 GLN 206 SER 208
-376 VAL 207 GLN 209
-377 SER 208 LYS 210
-378 SER 208 LEU 211
-379 GLN 209 LEU 211
-380 GLN 209 MET 212
-381 LYS 210 MET 212
-382 LYS 210 GLU 213
-383 LYS 210 ILE 214
-384 LEU 211 GLU 213
-385 LEU 211 ILE 214
-386 LEU 211 ALA 215
-387 MET 212 ILE 214
-388 MET 212 ALA 215
-389 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -210.629104706974
- VDW energy between peptide-group centers: -393.981969573693
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.56833
- 2 VAL 7 ASN 28 -0.57873
- 3 VAL 7 THR 29 -0.59223
- 4 PRO 9 LYS 27 -0.38874
- 5 LEU 10 ALA 26 -0.44434
- 6 LEU 10 GLN 55 -0.50007
- 7 LEU 10 GLY 56 -0.30464
- 8 SER 11 ILE 25 -0.75522
- 9 SER 11 GLN 55 -0.90964
- 10 LEU 12 THR 23 -0.48650
- 11 LEU 12 LEU 24 -0.39945
- 12 LEU 12 LEU 54 -0.68852
- 13 GLY 13 MET 21 -0.31228
- 14 GLY 13 THR 22 -0.39400
- 15 GLY 13 VAL 53 -0.57345
- 16 ILE 14 MET 21 -0.40574
- 17 GLU 15 GLY 19 -0.46914
- 18 GLU 15 VAL 20 -0.82415
- 19 THR 16 GLY 18 -1.28891
- 20 THR 16 LEU 221 -0.31845
- 21 GLY 19 ARG 60 -0.68055
- 22 VAL 20 LYS 59 -0.43926
- 23 VAL 20 ARG 60 -0.59714
- 24 ALA 26 ASN 28 -0.52887
- 25 PRO 32 ILE 91 -0.38006
- 26 THR 33 ASP 90 -0.47395
- 27 LYS 34 THR 88 -0.32750
- 28 LYS 34 PHE 89 -0.46735
- 29 HIS 35 THR 88 -0.46372
- 30 SER 36 VAL 87 -0.41580
- 31 PHE 39 ARG 219 -0.82251
- 32 SER 40 LEU 220 -0.30501
- 33 THR 41 ARG 80 -0.30305
- 34 THR 41 LEU 220 -0.31874
- 35 GLU 43 ASN 45 -0.74301
- 36 GLU 43 PRO 79 -0.52146
- 37 SER 47 ASP 73 -0.33846
- 38 SER 47 GLY 74 -0.36935
- 39 ALA 48 LEU 72 -0.42865
- 40 VAL 49 THR 223 -0.79157
- 41 SER 50 PHE 70 -0.73126
- 42 ILE 51 GLN 69 -0.91555
- 43 HIS 52 GLY 68 -0.61007
- 44 VAL 53 SER 66 -0.85620
- 45 LEU 54 ASN 64 -0.32488
- 46 LEU 54 LYS 65 -0.55795
- 47 GLN 55 ASN 64 -0.30907
- 48 ARG 60 ALA 62 -0.94432
- 49 ALA 61 ASP 63 -0.83818
- 50 ILE 85 ALA 101 -0.49418
- 51 ILE 85 LYS 102 -0.31129
- 52 GLU 86 ALA 101 -0.31908
- 53 PHE 89 HIS 98 -0.43042
- 54 ASP 90 LEU 97 -0.67623
- 55 ILE 91 GLY 95 -0.46598
- 56 ILE 91 ILE 96 -0.43164
- 57 ASP 92 ASP 94 -0.88283
- 58 ILE 96 ILE 114 -0.34309
- 59 LEU 97 THR 113 -0.53878
- 60 HIS 98 ILE 112 -0.57522
- 61 VAL 99 LYS 111 -0.45486
- 62 SER 100 GLU 109 -0.38010
- 63 SER 100 GLN 110 -0.50483
- 64 ALA 101 LYS 108 -0.32232
- 65 LYS 102 GLY 107 -0.51340
- 66 ASP 103 ASN 105 -0.69131
- 67 LYS 115 SER 117 -0.87241
- 68 LEU 120 GLU 124 -0.42308
- 69 ASN 121 ASP 123 -1.03221
- 70 ASN 121 GLU 124 -0.54608
- 71 GLU 122 GLU 124 -1.28762
- 72 GLU 122 ILE 125 -0.51444
- 73 ASP 123 ILE 125 -1.13554
- 74 ASP 123 GLN 126 -0.50552
- 75 GLU 124 GLN 126 -1.56600
- 76 GLU 124 LYS 127 -0.66777
- 77 ILE 125 LYS 127 -1.46282
- 78 ILE 125 MET 128 -0.41065
- 79 GLN 126 MET 128 -1.15525
- 80 GLN 126 VAL 129 -0.61293
- 81 LYS 127 VAL 129 -1.52715
- 82 LYS 127 ARG 130 -0.48758
- 83 MET 128 ARG 130 -0.75087
- 84 MET 128 ASP 131 -0.40806
- 85 VAL 129 ASP 131 -1.05046
- 86 ARG 130 ALA 132 -0.60696
- 87 ARG 130 GLU 133 -0.31698
- 88 ASP 131 GLU 133 -1.44586
- 89 ASP 131 ALA 134 -0.43060
- 90 ALA 132 ALA 134 -0.86773
- 91 ALA 132 ASN 135 -0.49624
- 92 GLU 133 ASN 135 -1.17476
- 93 ASN 135 GLU 137 -1.40521
- 94 ASN 135 ALA 138 -0.55374
- 95 ALA 136 ALA 138 -1.10039
- 96 ALA 136 ASP 139 -0.53814
- 97 GLU 137 ASP 139 -1.59789
- 98 GLU 137 ARG 140 -0.59908
- 99 ALA 138 ARG 140 -1.31647
-100 ALA 138 LYS 141 -0.60641
-101 ASP 139 LYS 141 -1.20341
-102 ASP 139 PHE 142 -0.43355
-103 ARG 140 PHE 142 -0.78909
-104 ARG 140 GLU 143 -0.49246
-105 LYS 141 GLU 143 -1.51823
-106 LYS 141 GLU 144 -0.41430
-107 PHE 142 GLU 144 -0.85019
-108 PHE 142 LEU 145 -0.37767
-109 GLU 143 LEU 145 -1.33365
-110 GLU 143 VAL 146 -0.39083
-111 GLU 144 VAL 146 -0.75441
-112 GLU 144 GLN 147 -0.34888
-113 LEU 145 GLN 147 -1.05031
-114 LEU 145 THR 148 -0.38886
-115 VAL 146 THR 148 -0.73059
-116 VAL 146 ARG 149 -0.46634
-117 GLN 147 ARG 149 -1.24234
-118 GLN 147 ASN 150 -0.45479
-119 THR 148 ASN 150 -0.89420
-120 THR 148 GLN 151 -0.34223
-121 ARG 149 GLN 151 -1.44191
-122 ARG 149 GLY 152 -0.47588
-123 ASN 150 GLY 152 -1.04869
-124 ASN 150 ASP 153 -0.35923
-125 GLN 151 ASP 153 -1.16064
-126 GLN 151 HIS 154 -0.56436
-127 GLY 152 HIS 154 -1.76171
-128 GLY 152 LEU 155 -0.76053
-129 ASP 153 LEU 155 -1.31095
-130 ASP 153 LEU 156 -0.56723
-131 HIS 154 LEU 156 -1.06809
-132 HIS 154 HIS 157 -0.54987
-133 LEU 155 HIS 157 -1.01116
-134 LEU 155 SER 158 -0.50566
-135 LEU 156 SER 158 -0.92793
-136 LEU 156 THR 159 -0.49934
-137 HIS 157 THR 159 -0.99482
-138 SER 158 ARG 160 -0.57625
-139 SER 158 LYS 161 -0.38803
-140 THR 159 LYS 161 -1.27653
-141 THR 159 GLN 162 -0.32813
-142 ARG 160 GLN 162 -0.55274
-143 LYS 161 VAL 163 -1.25448
-144 LYS 161 GLU 164 -0.41283
-145 GLN 162 GLU 164 -0.92991
-146 GLN 162 GLU 165 -0.37431
-147 VAL 163 GLU 165 -1.26338
-148 VAL 163 ALA 166 -0.45644
-149 GLU 164 ALA 166 -1.16224
-150 ALA 166 ASP 168 -1.01195
-151 ALA 166 LYS 169 -0.48948
-152 GLY 167 LYS 169 -0.69536
-153 PRO 171 ASP 173 -1.20974
-154 PRO 171 ASP 174 -0.62729
-155 ALA 172 ASP 174 -1.34944
-156 ALA 172 LYS 175 -0.45205
-157 ASP 173 LYS 175 -0.85128
-158 ASP 174 THR 176 -0.78607
-159 ASP 174 ALA 177 -0.31583
-160 LYS 175 ALA 177 -0.87740
-161 LYS 175 ILE 178 -0.42089
-162 THR 176 ILE 178 -1.01732
-163 THR 176 GLU 179 -0.39555
-164 ALA 177 GLU 179 -0.96448
-165 ALA 177 SER 180 -0.51048
-166 ILE 178 SER 180 -1.30694
-167 ILE 178 ALA 181 -0.60388
-168 GLU 179 ALA 181 -1.07762
-169 GLU 179 LEU 182 -0.43339
-170 SER 180 LEU 182 -1.02999
-171 SER 180 THR 183 -0.43503
-172 ALA 181 THR 183 -1.12445
-173 ALA 181 ALA 184 -0.49794
-174 LEU 182 ALA 184 -1.17547
-175 LEU 182 LEU 185 -0.50461
-176 THR 183 LEU 185 -1.15522
-177 THR 183 GLU 186 -0.44243
-178 ALA 184 GLU 186 -1.13009
-179 ALA 184 THR 187 -0.57709
-180 LEU 185 THR 187 -1.38069
-181 LEU 185 ALA 188 -0.58310
-182 GLU 186 ALA 188 -1.12926
-183 GLU 186 LEU 189 -0.36328
-184 THR 187 LEU 189 -1.06192
-185 ALA 188 LYS 190 -0.70392
-186 ASP 193 ALA 195 -1.04091
-187 ASP 193 ALA 196 -0.41618
-188 LYS 194 ALA 196 -1.16040
-189 LYS 194 ILE 197 -0.57282
-190 ALA 195 ILE 197 -1.33635
-191 ALA 195 GLU 198 -0.78994
-192 ALA 196 GLU 198 -1.37527
-193 ALA 196 ALA 199 -0.44334
-194 ILE 197 ALA 199 -0.83516
-195 ILE 197 LYS 200 -0.43063
-196 GLU 198 LYS 200 -1.13487
-197 GLU 198 MET 201 -0.38428
-198 ALA 199 MET 201 -0.84537
-199 ALA 199 GLN 202 -0.41307
-200 LYS 200 GLN 202 -1.70913
-201 LYS 200 GLU 203 -0.56209
-202 MET 201 GLU 203 -1.20912
-203 MET 201 LEU 204 -0.55146
-204 GLN 202 LEU 204 -1.53955
-205 GLN 202 ALA 205 -0.71810
-206 GLU 203 ALA 205 -1.32697
-207 GLU 203 GLN 206 -0.38023
-208 LEU 204 GLN 206 -0.90413
-209 LEU 204 VAL 207 -0.36331
-210 ALA 205 VAL 207 -0.66362
-211 SER 208 LYS 210 -0.93194
-212 SER 208 LEU 211 -0.39026
-213 GLN 209 LEU 211 -0.87225
-214 GLN 209 MET 212 -0.35736
-215 LYS 210 MET 212 -1.16681
-216 LYS 210 GLU 213 -0.47044
-217 LEU 211 GLU 213 -1.28945
-218 LEU 211 ILE 214 -0.68266
-219 MET 212 ILE 214 -1.27733
-220 MET 212 ALA 215 -0.61316
-221 GLU 213 ALA 215 -1.05913
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.56833
- 2 VAL 7 THR 29 -0.59223
- 3 PRO 9 LYS 27 -0.38874
- 4 LEU 10 ALA 26 -0.44434
- 5 LEU 10 GLY 56 -0.30464
- 6 SER 11 ILE 25 -0.75522
- 7 SER 11 GLN 55 -0.90964
- 8 LEU 12 THR 23 -0.48650
- 9 LEU 12 LEU 54 -0.68852
- 10 GLY 13 THR 22 -0.39400
- 11 GLY 13 VAL 53 -0.57345
- 12 ILE 14 MET 21 -0.40574
- 13 GLU 15 VAL 20 -0.82415
- 14 THR 16 GLY 18 -1.28891
- 15 THR 16 LEU 221 -0.31845
- 16 GLY 19 ARG 60 -0.68055
- 17 VAL 20 LYS 59 -0.43926
- 18 ALA 26 ASN 28 -0.52887
- 19 PRO 32 ILE 91 -0.38006
- 20 THR 33 ASP 90 -0.47395
- 21 LYS 34 PHE 89 -0.46735
- 22 HIS 35 THR 88 -0.46372
- 23 SER 36 VAL 87 -0.41580
- 24 PHE 39 ARG 219 -0.82251
- 25 THR 41 ARG 80 -0.30305
- 26 THR 41 LEU 220 -0.31874
- 27 GLU 43 ASN 45 -0.74301
- 28 GLU 43 PRO 79 -0.52146
- 29 SER 47 GLY 74 -0.36935
- 30 ALA 48 LEU 72 -0.42865
- 31 VAL 49 THR 223 -0.79157
- 32 SER 50 PHE 70 -0.73126
- 33 ILE 51 GLN 69 -0.91555
- 34 HIS 52 GLY 68 -0.61007
- 35 VAL 53 SER 66 -0.85620
- 36 LEU 54 LYS 65 -0.55795
- 37 GLN 55 ASN 64 -0.30907
- 38 ARG 60 ALA 62 -0.94432
- 39 ALA 61 ASP 63 -0.83818
- 40 ILE 85 ALA 101 -0.49418
- 41 PHE 89 HIS 98 -0.43042
- 42 ASP 90 LEU 97 -0.67623
- 43 ILE 91 GLY 95 -0.46598
- 44 ASP 92 ASP 94 -0.88283
- 45 ILE 96 ILE 114 -0.34309
- 46 LEU 97 THR 113 -0.53878
- 47 HIS 98 ILE 112 -0.57522
- 48 VAL 99 LYS 111 -0.45486
- 49 SER 100 GLN 110 -0.50483
- 50 ALA 101 LYS 108 -0.32232
- 51 LYS 102 GLY 107 -0.51340
- 52 ASP 103 ASN 105 -0.69131
- 53 LYS 115 SER 117 -0.87241
- 54 LEU 120 GLU 124 -0.42308
- 55 ASN 121 ASP 123 -1.03221
- 56 ASN 121 GLU 124 -0.54608
- 57 GLU 122 GLU 124 -1.28762
- 58 GLU 122 ILE 125 -0.51444
- 59 ASP 123 ILE 125 -1.13554
- 60 ASP 123 GLN 126 -0.50552
- 61 GLU 124 GLN 126 -1.56600
- 62 GLU 124 LYS 127 -0.66777
- 63 ILE 125 LYS 127 -1.46282
- 64 ILE 125 MET 128 -0.41065
- 65 GLN 126 MET 128 -1.15525
- 66 GLN 126 VAL 129 -0.61293
- 67 LYS 127 VAL 129 -1.52715
- 68 LYS 127 ARG 130 -0.48758
- 69 MET 128 ARG 130 -0.75087
- 70 MET 128 ASP 131 -0.40806
- 71 VAL 129 ASP 131 -1.05046
- 72 ARG 130 ALA 132 -0.60696
- 73 ARG 130 GLU 133 -0.31698
- 74 ASP 131 GLU 133 -1.44586
- 75 ASP 131 ALA 134 -0.43060
- 76 ALA 132 ALA 134 -0.86773
- 77 ALA 132 ASN 135 -0.49624
- 78 GLU 133 ASN 135 -1.17476
- 79 ASN 135 GLU 137 -1.40521
- 80 ASN 135 ALA 138 -0.55374
- 81 ALA 136 ALA 138 -1.10039
- 82 ALA 136 ASP 139 -0.53814
- 83 GLU 137 ASP 139 -1.59789
- 84 GLU 137 ARG 140 -0.59908
- 85 ALA 138 ARG 140 -1.31647
- 86 ALA 138 LYS 141 -0.60641
- 87 ASP 139 LYS 141 -1.20341
- 88 ASP 139 PHE 142 -0.43355
- 89 ARG 140 PHE 142 -0.78909
- 90 ARG 140 GLU 143 -0.49246
- 91 LYS 141 GLU 143 -1.51823
- 92 LYS 141 GLU 144 -0.41430
- 93 PHE 142 GLU 144 -0.85019
- 94 PHE 142 LEU 145 -0.37767
- 95 GLU 143 LEU 145 -1.33365
- 96 GLU 143 VAL 146 -0.39083
- 97 GLU 144 VAL 146 -0.75441
- 98 GLU 144 GLN 147 -0.34888
- 99 LEU 145 GLN 147 -1.05031
-100 LEU 145 THR 148 -0.38886
-101 VAL 146 THR 148 -0.73059
-102 VAL 146 ARG 149 -0.46634
-103 GLN 147 ARG 149 -1.24234
-104 GLN 147 ASN 150 -0.45479
-105 THR 148 ASN 150 -0.89420
-106 THR 148 GLN 151 -0.34223
-107 ARG 149 GLN 151 -1.44191
-108 ARG 149 GLY 152 -0.47588
-109 ASN 150 GLY 152 -1.04869
-110 ASN 150 ASP 153 -0.35923
-111 GLN 151 ASP 153 -1.16064
-112 GLN 151 HIS 154 -0.56436
-113 GLY 152 HIS 154 -1.76171
-114 GLY 152 LEU 155 -0.76053
-115 ASP 153 LEU 155 -1.31095
-116 ASP 153 LEU 156 -0.56723
-117 HIS 154 LEU 156 -1.06809
-118 HIS 154 HIS 157 -0.54987
-119 LEU 155 HIS 157 -1.01116
-120 LEU 155 SER 158 -0.50566
-121 LEU 156 SER 158 -0.92793
-122 LEU 156 THR 159 -0.49934
-123 HIS 157 THR 159 -0.99482
-124 SER 158 ARG 160 -0.57625
-125 SER 158 LYS 161 -0.38803
-126 THR 159 LYS 161 -1.27653
-127 THR 159 GLN 162 -0.32813
-128 ARG 160 GLN 162 -0.55274
-129 LYS 161 VAL 163 -1.25448
-130 LYS 161 GLU 164 -0.41283
-131 GLN 162 GLU 164 -0.92991
-132 GLN 162 GLU 165 -0.37431
-133 VAL 163 GLU 165 -1.26338
-134 VAL 163 ALA 166 -0.45644
-135 GLU 164 ALA 166 -1.16224
-136 ALA 166 ASP 168 -1.01195
-137 ALA 166 LYS 169 -0.48948
-138 GLY 167 LYS 169 -0.69536
-139 PRO 171 ASP 173 -1.20974
-140 PRO 171 ASP 174 -0.62729
-141 ALA 172 ASP 174 -1.34944
-142 ALA 172 LYS 175 -0.45205
-143 ASP 173 LYS 175 -0.85128
-144 ASP 174 THR 176 -0.78607
-145 ASP 174 ALA 177 -0.31583
-146 LYS 175 ALA 177 -0.87740
-147 LYS 175 ILE 178 -0.42089
-148 THR 176 ILE 178 -1.01732
-149 THR 176 GLU 179 -0.39555
-150 ALA 177 GLU 179 -0.96448
-151 ALA 177 SER 180 -0.51048
-152 ILE 178 SER 180 -1.30694
-153 ILE 178 ALA 181 -0.60388
-154 GLU 179 ALA 181 -1.07762
-155 GLU 179 LEU 182 -0.43339
-156 SER 180 LEU 182 -1.02999
-157 SER 180 THR 183 -0.43503
-158 ALA 181 THR 183 -1.12445
-159 ALA 181 ALA 184 -0.49794
-160 LEU 182 ALA 184 -1.17547
-161 LEU 182 LEU 185 -0.50461
-162 THR 183 LEU 185 -1.15522
-163 THR 183 GLU 186 -0.44243
-164 ALA 184 GLU 186 -1.13009
-165 ALA 184 THR 187 -0.57709
-166 LEU 185 THR 187 -1.38069
-167 LEU 185 ALA 188 -0.58310
-168 GLU 186 ALA 188 -1.12926
-169 GLU 186 LEU 189 -0.36328
-170 THR 187 LEU 189 -1.06192
-171 ALA 188 LYS 190 -0.70392
-172 ASP 193 ALA 195 -1.04091
-173 ASP 193 ALA 196 -0.41618
-174 LYS 194 ALA 196 -1.16040
-175 LYS 194 ILE 197 -0.57282
-176 ALA 195 ILE 197 -1.33635
-177 ALA 195 GLU 198 -0.78994
-178 ALA 196 GLU 198 -1.37527
-179 ALA 196 ALA 199 -0.44334
-180 ILE 197 ALA 199 -0.83516
-181 ILE 197 LYS 200 -0.43063
-182 GLU 198 LYS 200 -1.13487
-183 GLU 198 MET 201 -0.38428
-184 ALA 199 MET 201 -0.84537
-185 ALA 199 GLN 202 -0.41307
-186 LYS 200 GLN 202 -1.70913
-187 LYS 200 GLU 203 -0.56209
-188 MET 201 GLU 203 -1.20912
-189 MET 201 LEU 204 -0.55146
-190 GLN 202 LEU 204 -1.53955
-191 GLN 202 ALA 205 -0.71810
-192 GLU 203 ALA 205 -1.32697
-193 GLU 203 GLN 206 -0.38023
-194 LEU 204 GLN 206 -0.90413
-195 LEU 204 VAL 207 -0.36331
-196 ALA 205 VAL 207 -0.66362
-197 SER 208 LYS 210 -0.93194
-198 SER 208 LEU 211 -0.39026
-199 GLN 209 LEU 211 -0.87225
-200 GLN 209 MET 212 -0.35736
-201 LYS 210 MET 212 -1.16681
-202 LYS 210 GLU 213 -0.47044
-203 LEU 211 GLU 213 -1.28945
-204 LEU 211 ILE 214 -0.68266
-205 MET 212 ILE 214 -1.27733
-206 MET 212 ALA 215 -0.61316
-207 GLU 213 ALA 215 -1.05913
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 173 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 95 100 114 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 96 101 115 110
- helix 122 133
- helix 136 161
- helix 174 191
- helix 194 209
- helix 210 216
- roznica 0.360390587022766 1
- roznica 0.359973747691259 1
- roznica 0.359570750677732 1
- roznica 0.359181626985800 1
- roznica 0.358806378410313 1
- roznica 0.358444977864130 1
- roznica 0.358097369992869 1
- roznica 0.357763472056224 1
- roznica 0.357443175079809 1
- roznica 0.357136345269652 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 ILE 51
- 40 ILE 14 HIS 52
- 41 GLU 15 MET 17
- 42 GLU 15 GLY 18
- 43 GLU 15 GLY 19
- 44 GLU 15 VAL 20
- 45 GLU 15 MET 21
- 46 GLU 15 LEU 221
- 47 THR 16 GLY 18
- 48 THR 16 GLY 19
- 49 THR 16 LEU 220
- 50 THR 16 LEU 221
- 51 MET 17 GLY 19
- 52 GLY 19 LYS 59
- 53 GLY 19 ARG 60
- 54 GLY 19 ALA 61
- 55 VAL 20 LYS 59
- 56 VAL 20 ARG 60
- 57 THR 23 ILE 25
- 58 ALA 26 ASN 28
- 59 LYS 27 THR 29
- 60 THR 30 PRO 32
- 61 ILE 31 ILE 91
- 62 ILE 31 ASP 92
- 63 PRO 32 ASP 90
- 64 PRO 32 ILE 91
- 65 THR 33 PHE 89
- 66 THR 33 ASP 90
- 67 LYS 34 THR 88
- 68 LYS 34 PHE 89
- 69 HIS 35 VAL 87
- 70 HIS 35 THR 88
- 71 SER 36 GLU 86
- 72 SER 36 VAL 87
- 73 GLN 37 GLU 86
- 74 VAL 38 GLN 84
- 75 VAL 38 ASN 218
- 76 PHE 39 PRO 83
- 77 PHE 39 GLN 84
- 78 PHE 39 ASN 218
- 79 PHE 39 ARG 219
- 80 PHE 39 LEU 220
- 81 SER 40 ALA 42
- 82 SER 40 ARG 80
- 83 SER 40 GLY 81
- 84 SER 40 MET 82
- 85 SER 40 PRO 83
- 86 SER 40 ARG 219
- 87 SER 40 LEU 220
- 88 THR 41 GLU 43
- 89 THR 41 ARG 80
- 90 THR 41 LEU 220
- 91 THR 41 LEU 221
- 92 ALA 42 ARG 80
- 93 GLU 43 ASN 45
- 94 GLU 43 PRO 79
- 95 GLU 43 ARG 80
- 96 ASP 44 GLN 46
- 97 ASP 44 PRO 77
- 98 ASP 44 ALA 78
- 99 ASP 44 PRO 79
-100 ASN 45 SER 47
-101 ASN 45 PRO 77
-102 GLN 46 ALA 48
-103 SER 47 ASP 73
-104 SER 47 GLY 74
-105 ALA 48 ASN 71
-106 ALA 48 LEU 72
-107 ALA 48 ASP 73
-108 ALA 48 THR 223
-109 VAL 49 PHE 70
-110 VAL 49 ASN 71
-111 VAL 49 LEU 222
-112 VAL 49 THR 223
-113 SER 50 GLN 69
-114 SER 50 PHE 70
-115 ILE 51 GLY 68
-116 ILE 51 GLN 69
-117 ILE 51 PHE 70
-118 HIS 52 SER 66
-119 HIS 52 LEU 67
-120 HIS 52 GLY 68
-121 HIS 52 GLN 69
-122 VAL 53 LYS 65
-123 VAL 53 SER 66
-124 VAL 53 LEU 67
-125 LEU 54 ASN 64
-126 LEU 54 LYS 65
-127 LEU 54 SER 66
-128 GLN 55 ASN 64
-129 GLY 56 ARG 58
-130 GLU 57 LYS 59
-131 ARG 58 ARG 60
-132 LYS 59 ALA 61
-133 ARG 60 ALA 62
-134 ARG 60 ASP 63
-135 ALA 61 ASP 63
-136 ALA 62 ASN 64
-137 LYS 65 LEU 67
-138 SER 66 GLY 68
-139 ILE 75 PRO 77
-140 ALA 78 ARG 80
-141 PRO 79 GLY 81
-142 ARG 80 MET 82
-143 GLY 81 PRO 83
-144 ILE 85 ALA 101
-145 ILE 85 LYS 102
-146 GLU 86 SER 100
-147 GLU 86 ALA 101
-148 VAL 87 VAL 99
-149 VAL 87 SER 100
-150 THR 88 HIS 98
-151 THR 88 VAL 99
-152 PHE 89 LEU 97
-153 PHE 89 HIS 98
-154 ASP 90 ILE 96
-155 ASP 90 LEU 97
-156 ILE 91 ALA 93
-157 ILE 91 ASP 94
-158 ILE 91 GLY 95
-159 ILE 91 ILE 96
-160 ILE 91 LEU 97
-161 ASP 92 ASP 94
-162 ASP 92 GLY 95
-163 ALA 93 GLY 95
-164 ASP 94 ILE 96
-165 GLY 95 LYS 115
-166 ILE 96 THR 113
-167 ILE 96 ILE 114
-168 ILE 96 LYS 115
-169 LEU 97 ILE 112
-170 LEU 97 THR 113
-171 HIS 98 LYS 111
-172 HIS 98 ILE 112
-173 HIS 98 THR 113
-174 VAL 99 GLN 110
-175 VAL 99 LYS 111
-176 SER 100 GLU 109
-177 SER 100 GLN 110
-178 ALA 101 LYS 108
-179 ALA 101 GLU 109
-180 LYS 102 LYS 104
-181 LYS 102 SER 106
-182 LYS 102 GLY 107
-183 LYS 102 LYS 108
-184 ASP 103 ASN 105
-185 ASP 103 SER 106
-186 LYS 104 SER 106
-187 ASN 105 GLY 107
-188 ILE 114 ALA 116
-189 LYS 115 SER 117
-190 ALA 116 SER 118
-191 LEU 120 GLU 122
-192 LEU 120 ASP 123
-193 LEU 120 GLU 124
-194 ASN 121 ASP 123
-195 ASN 121 GLU 124
-196 ASN 121 ILE 125
-197 GLU 122 GLU 124
-198 GLU 122 ILE 125
-199 ASP 123 ILE 125
-200 ASP 123 GLN 126
-201 GLU 124 GLN 126
-202 GLU 124 LYS 127
-203 ILE 125 LYS 127
-204 ILE 125 MET 128
-205 GLN 126 MET 128
-206 GLN 126 VAL 129
-207 GLN 126 ARG 130
-208 LYS 127 VAL 129
-209 LYS 127 ARG 130
-210 LYS 127 ASP 131
-211 MET 128 ARG 130
-212 MET 128 ASP 131
-213 VAL 129 ASP 131
-214 VAL 129 ALA 132
-215 ARG 130 ALA 132
-216 ARG 130 GLU 133
-217 ASP 131 GLU 133
-218 ASP 131 ALA 134
-219 ASP 131 ASN 135
-220 ALA 132 ALA 134
-221 ALA 132 ASN 135
-222 GLU 133 ASN 135
-223 ALA 134 ALA 136
-224 ASN 135 GLU 137
-225 ASN 135 ALA 138
-226 ASN 135 ASP 139
-227 ALA 136 ALA 138
-228 ALA 136 ASP 139
-229 GLU 137 ASP 139
-230 GLU 137 ARG 140
-231 GLU 137 LYS 141
-232 ALA 138 ARG 140
-233 ALA 138 LYS 141
-234 ALA 138 PHE 142
-235 ASP 139 LYS 141
-236 ASP 139 PHE 142
-237 ASP 139 GLU 143
-238 ARG 140 PHE 142
-239 ARG 140 GLU 143
-240 LYS 141 GLU 143
-241 LYS 141 GLU 144
-242 PHE 142 GLU 144
-243 PHE 142 LEU 145
-244 GLU 143 LEU 145
-245 GLU 143 VAL 146
-246 GLU 144 VAL 146
-247 GLU 144 GLN 147
-248 LEU 145 GLN 147
-249 LEU 145 THR 148
-250 LEU 145 ARG 149
-251 VAL 146 THR 148
-252 VAL 146 ARG 149
-253 VAL 146 ASN 150
-254 GLN 147 ARG 149
-255 GLN 147 ASN 150
-256 THR 148 ASN 150
-257 THR 148 GLN 151
-258 ARG 149 GLN 151
-259 ARG 149 GLY 152
-260 ASN 150 GLY 152
-261 ASN 150 ASP 153
-262 GLN 151 ASP 153
-263 GLN 151 HIS 154
-264 GLN 151 LEU 155
-265 GLY 152 HIS 154
-266 GLY 152 LEU 155
-267 GLY 152 LEU 156
-268 ASP 153 LEU 155
-269 ASP 153 LEU 156
-270 ASP 153 HIS 157
-271 HIS 154 LEU 156
-272 HIS 154 HIS 157
-273 HIS 154 SER 158
-274 LEU 155 HIS 157
-275 LEU 155 SER 158
-276 LEU 155 THR 159
-277 LEU 156 SER 158
-278 LEU 156 THR 159
-279 HIS 157 THR 159
-280 HIS 157 ARG 160
-281 SER 158 ARG 160
-282 SER 158 LYS 161
-283 SER 158 GLN 162
-284 THR 159 LYS 161
-285 THR 159 GLN 162
-286 ARG 160 GLN 162
-287 ARG 160 VAL 163
-288 LYS 161 VAL 163
-289 LYS 161 GLU 164
-290 GLN 162 GLU 164
-291 GLN 162 GLU 165
-292 VAL 163 GLU 165
-293 VAL 163 ALA 166
-294 GLU 164 ALA 166
-295 GLU 165 GLY 167
-296 ALA 166 ASP 168
-297 ALA 166 LYS 169
-298 GLY 167 LYS 169
-299 ASP 168 LEU 170
-300 LEU 170 ALA 172
-301 LEU 170 ASP 173
-302 LEU 170 ASP 174
-303 PRO 171 ASP 173
-304 PRO 171 ASP 174
-305 PRO 171 LYS 175
-306 ALA 172 ASP 174
-307 ALA 172 LYS 175
-308 ASP 173 LYS 175
-309 ASP 173 THR 176
-310 ASP 174 THR 176
-311 ASP 174 ALA 177
-312 LYS 175 ALA 177
-313 LYS 175 ILE 178
-314 THR 176 ILE 178
-315 THR 176 GLU 179
-316 ALA 177 GLU 179
-317 ALA 177 SER 180
-318 ALA 177 ALA 181
-319 ILE 178 SER 180
-320 ILE 178 ALA 181
-321 ILE 178 LEU 182
-322 GLU 179 ALA 181
-323 GLU 179 LEU 182
-324 SER 180 LEU 182
-325 SER 180 THR 183
-326 ALA 181 THR 183
-327 ALA 181 ALA 184
-328 ALA 181 LEU 185
-329 LEU 182 ALA 184
-330 LEU 182 LEU 185
-331 THR 183 LEU 185
-332 THR 183 GLU 186
-333 ALA 184 GLU 186
-334 ALA 184 THR 187
-335 ALA 184 ALA 188
-336 LEU 185 THR 187
-337 LEU 185 ALA 188
-338 GLU 186 ALA 188
-339 GLU 186 LEU 189
-340 THR 187 LEU 189
-341 THR 187 LYS 190
-342 ALA 188 LYS 190
-343 LEU 189 GLY 191
-344 GLY 191 ASP 193
-345 GLU 192 LYS 194
-346 ASP 193 ALA 195
-347 ASP 193 ALA 196
-348 LYS 194 ALA 196
-349 LYS 194 ILE 197
-350 LYS 194 GLU 198
-351 ALA 195 ILE 197
-352 ALA 195 GLU 198
-353 ALA 195 ALA 199
-354 ALA 196 GLU 198
-355 ALA 196 ALA 199
-356 ALA 196 LYS 200
-357 ILE 197 ALA 199
-358 ILE 197 LYS 200
-359 GLU 198 LYS 200
-360 GLU 198 MET 201
-361 ALA 199 MET 201
-362 ALA 199 GLN 202
-363 LYS 200 GLN 202
-364 LYS 200 GLU 203
-365 MET 201 GLU 203
-366 MET 201 LEU 204
-367 MET 201 ALA 205
-368 GLN 202 LEU 204
-369 GLN 202 ALA 205
-370 GLU 203 ALA 205
-371 GLU 203 GLN 206
-372 LEU 204 GLN 206
-373 LEU 204 VAL 207
-374 ALA 205 VAL 207
-375 ALA 205 SER 208
-376 GLN 206 SER 208
-377 VAL 207 GLN 209
-378 SER 208 LYS 210
-379 SER 208 LEU 211
-380 GLN 209 LEU 211
-381 GLN 209 MET 212
-382 LYS 210 MET 212
-383 LYS 210 GLU 213
-384 LYS 210 ILE 214
-385 LEU 211 GLU 213
-386 LEU 211 ILE 214
-387 LEU 211 ALA 215
-388 MET 212 ILE 214
-389 MET 212 ALA 215
-390 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -210.502624907062
- VDW energy between peptide-group centers: -394.677333628432
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.56212
- 2 VAL 7 ASN 28 -0.57924
- 3 VAL 7 THR 29 -0.58911
- 4 PRO 9 LYS 27 -0.39148
- 5 LEU 10 ALA 26 -0.44107
- 6 LEU 10 GLN 55 -0.49945
- 7 LEU 10 GLY 56 -0.30650
- 8 SER 11 ILE 25 -0.75696
- 9 SER 11 GLN 55 -0.90967
- 10 LEU 12 THR 23 -0.48772
- 11 LEU 12 LEU 24 -0.39977
- 12 LEU 12 LEU 54 -0.68908
- 13 GLY 13 MET 21 -0.31068
- 14 GLY 13 THR 22 -0.39627
- 15 GLY 13 VAL 53 -0.57937
- 16 ILE 14 MET 21 -0.40793
- 17 GLU 15 GLY 19 -0.46801
- 18 GLU 15 VAL 20 -0.83181
- 19 THR 16 GLY 18 -1.27248
- 20 THR 16 LEU 221 -0.31975
- 21 GLY 19 ARG 60 -0.67229
- 22 VAL 20 LYS 59 -0.43480
- 23 VAL 20 ARG 60 -0.59201
- 24 ALA 26 ASN 28 -0.52012
- 25 PRO 32 ILE 91 -0.38402
- 26 THR 33 ASP 90 -0.47592
- 27 LYS 34 THR 88 -0.32939
- 28 LYS 34 PHE 89 -0.47195
- 29 HIS 35 THR 88 -0.46569
- 30 SER 36 VAL 87 -0.41091
- 31 PHE 39 ARG 219 -0.81070
- 32 SER 40 LEU 220 -0.30950
- 33 THR 41 LEU 220 -0.31993
- 34 GLU 43 ASN 45 -0.76643
- 35 GLU 43 PRO 79 -0.48761
- 36 SER 47 ASP 73 -0.34453
- 37 SER 47 GLY 74 -0.36770
- 38 ALA 48 LEU 72 -0.43138
- 39 VAL 49 THR 223 -0.78760
- 40 SER 50 PHE 70 -0.74312
- 41 ILE 51 GLN 69 -0.93163
- 42 HIS 52 GLY 68 -0.60636
- 43 VAL 53 SER 66 -0.84821
- 44 LEU 54 ASN 64 -0.32553
- 45 LEU 54 LYS 65 -0.55203
- 46 GLN 55 ASN 64 -0.30993
- 47 ARG 60 ALA 62 -0.94211
- 48 ALA 61 ASP 63 -0.84287
- 49 ILE 85 ALA 101 -0.49478
- 50 ILE 85 LYS 102 -0.30844
- 51 GLU 86 ALA 101 -0.31717
- 52 PHE 89 HIS 98 -0.42758
- 53 ASP 90 LEU 97 -0.67256
- 54 ILE 91 GLY 95 -0.46597
- 55 ILE 91 ILE 96 -0.43176
- 56 ASP 92 ASP 94 -0.87803
- 57 GLY 95 LYS 115 -0.30149
- 58 ILE 96 ILE 114 -0.34132
- 59 LEU 97 THR 113 -0.54388
- 60 HIS 98 ILE 112 -0.57684
- 61 VAL 99 LYS 111 -0.45326
- 62 SER 100 GLU 109 -0.37698
- 63 SER 100 GLN 110 -0.50026
- 64 ALA 101 LYS 108 -0.32116
- 65 LYS 102 GLY 107 -0.51076
- 66 ASP 103 ASN 105 -0.69310
- 67 LYS 115 SER 117 -0.87751
- 68 LEU 120 GLU 124 -0.41734
- 69 ASN 121 ASP 123 -1.01492
- 70 ASN 121 GLU 124 -0.52697
- 71 GLU 122 GLU 124 -1.22977
- 72 GLU 122 ILE 125 -0.51399
- 73 ASP 123 ILE 125 -1.17672
- 74 ASP 123 GLN 126 -0.52348
- 75 GLU 124 GLN 126 -1.61065
- 76 GLU 124 LYS 127 -0.67446
- 77 ILE 125 LYS 127 -1.40625
- 78 ILE 125 MET 128 -0.40440
- 79 GLN 126 MET 128 -1.11762
- 80 GLN 126 VAL 129 -0.59746
- 81 LYS 127 VAL 129 -1.50810
- 82 LYS 127 ARG 130 -0.48710
- 83 MET 128 ARG 130 -0.75345
- 84 MET 128 ASP 131 -0.41001
- 85 VAL 129 ASP 131 -1.04095
- 86 ARG 130 ALA 132 -0.63020
- 87 ARG 130 GLU 133 -0.32709
- 88 ASP 131 GLU 133 -1.44783
- 89 ASP 131 ALA 134 -0.43098
- 90 ALA 132 ALA 134 -0.86352
- 91 ALA 132 ASN 135 -0.48055
- 92 GLU 133 ASN 135 -1.12484
- 93 ASN 135 GLU 137 -1.41826
- 94 ASN 135 ALA 138 -0.55831
- 95 ALA 136 ALA 138 -1.09416
- 96 ALA 136 ASP 139 -0.52896
- 97 GLU 137 ASP 139 -1.53907
- 98 GLU 137 ARG 140 -0.58579
- 99 ALA 138 ARG 140 -1.32505
-100 ALA 138 LYS 141 -0.60509
-101 ASP 139 LYS 141 -1.20981
-102 ASP 139 PHE 142 -0.45190
-103 ARG 140 PHE 142 -0.82163
-104 ARG 140 GLU 143 -0.50049
-105 LYS 141 GLU 143 -1.51291
-106 LYS 141 GLU 144 -0.41284
-107 PHE 142 GLU 144 -0.84601
-108 PHE 142 LEU 145 -0.37133
-109 GLU 143 LEU 145 -1.28506
-110 GLU 143 VAL 146 -0.38510
-111 GLU 144 VAL 146 -0.76976
-112 GLU 144 GLN 147 -0.34640
-113 LEU 145 GLN 147 -1.02992
-114 LEU 145 THR 148 -0.39543
-115 VAL 146 THR 148 -0.75256
-116 VAL 146 ARG 149 -0.47662
-117 GLN 147 ARG 149 -1.25175
-118 GLN 147 ASN 150 -0.45587
-119 THR 148 ASN 150 -0.89383
-120 THR 148 GLN 151 -0.34255
-121 ARG 149 GLN 151 -1.39276
-122 ARG 149 GLY 152 -0.46253
-123 ASN 150 GLY 152 -1.03988
-124 ASN 150 ASP 153 -0.36037
-125 GLN 151 ASP 153 -1.17324
-126 GLN 151 HIS 154 -0.56752
-127 GLY 152 HIS 154 -1.75916
-128 GLY 152 LEU 155 -0.76120
-129 ASP 153 LEU 155 -1.31349
-130 ASP 153 LEU 156 -0.57064
-131 HIS 154 LEU 156 -1.07776
-132 HIS 154 HIS 157 -0.55761
-133 LEU 155 HIS 157 -1.02308
-134 LEU 155 SER 158 -0.50715
-135 LEU 156 SER 158 -0.92030
-136 LEU 156 THR 159 -0.49147
-137 HIS 157 THR 159 -0.98554
-138 SER 158 ARG 160 -0.59239
-139 SER 158 LYS 161 -0.39450
-140 THR 159 LYS 161 -1.27292
-141 THR 159 GLN 162 -0.32918
-142 ARG 160 GLN 162 -0.55432
-143 LYS 161 VAL 163 -1.23877
-144 LYS 161 GLU 164 -0.41889
-145 GLN 162 GLU 164 -0.96402
-146 GLN 162 GLU 165 -0.38903
-147 VAL 163 GLU 165 -1.28773
-148 VAL 163 ALA 166 -0.45685
-149 GLU 164 ALA 166 -1.11915
-150 ALA 166 ASP 168 -1.00179
-151 ALA 166 LYS 169 -0.48995
-152 GLY 167 LYS 169 -0.69387
-153 PRO 171 ASP 173 -1.20522
-154 PRO 171 ASP 174 -0.62673
-155 ALA 172 ASP 174 -1.35191
-156 ALA 172 LYS 175 -0.45646
-157 ASP 173 LYS 175 -0.85919
-158 ASP 174 THR 176 -0.78322
-159 ASP 174 ALA 177 -0.31980
-160 LYS 175 ALA 177 -0.88899
-161 LYS 175 ILE 178 -0.42213
-162 THR 176 ILE 178 -1.01757
-163 THR 176 GLU 179 -0.39211
-164 ALA 177 GLU 179 -0.95273
-165 ALA 177 SER 180 -0.50324
-166 ILE 178 SER 180 -1.29819
-167 ILE 178 ALA 181 -0.60210
-168 GLU 179 ALA 181 -1.07991
-169 GLU 179 LEU 182 -0.43697
-170 SER 180 LEU 182 -1.03053
-171 SER 180 THR 183 -0.43925
-172 ALA 181 THR 183 -1.12861
-173 ALA 181 ALA 184 -0.50080
-174 LEU 182 ALA 184 -1.17720
-175 LEU 182 LEU 185 -0.50473
-176 THR 183 LEU 185 -1.15329
-177 THR 183 GLU 186 -0.44305
-178 ALA 184 GLU 186 -1.13217
-179 ALA 184 THR 187 -0.57995
-180 LEU 185 THR 187 -1.39297
-181 LEU 185 ALA 188 -0.58850
-182 GLU 186 ALA 188 -1.13400
-183 GLU 186 LEU 189 -0.36403
-184 THR 187 LEU 189 -1.06034
-185 ALA 188 LYS 190 -0.70032
-186 ASP 193 ALA 195 -1.04652
-187 ASP 193 ALA 196 -0.41738
-188 LYS 194 ALA 196 -1.17000
-189 LYS 194 ILE 197 -0.57253
-190 ALA 195 ILE 197 -1.32993
-191 ALA 195 GLU 198 -0.78755
-192 ALA 196 GLU 198 -1.37217
-193 ALA 196 ALA 199 -0.44984
-194 ILE 197 ALA 199 -0.85136
-195 ILE 197 LYS 200 -0.43981
-196 GLU 198 LYS 200 -1.14332
-197 GLU 198 MET 201 -0.38691
-198 ALA 199 MET 201 -0.85179
-199 ALA 199 GLN 202 -0.40859
-200 LYS 200 GLN 202 -1.67742
-201 LYS 200 GLU 203 -0.55596
-202 MET 201 GLU 203 -1.21472
-203 MET 201 LEU 204 -0.55420
-204 GLN 202 LEU 204 -1.56914
-205 GLN 202 ALA 205 -0.72536
-206 GLU 203 ALA 205 -1.32301
-207 GLU 203 GLN 206 -0.37968
-208 LEU 204 GLN 206 -0.90647
-209 LEU 204 VAL 207 -0.35989
-210 ALA 205 VAL 207 -0.65858
-211 SER 208 LYS 210 -0.93666
-212 SER 208 LEU 211 -0.39626
-213 GLN 209 LEU 211 -0.88094
-214 GLN 209 MET 212 -0.35913
-215 LYS 210 MET 212 -1.15436
-216 LYS 210 GLU 213 -0.47028
-217 LEU 211 GLU 213 -1.29655
-218 LEU 211 ILE 214 -0.68443
-219 MET 212 ILE 214 -1.27570
-220 MET 212 ALA 215 -0.61660
-221 GLU 213 ALA 215 -1.07036
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.56212
- 2 VAL 7 THR 29 -0.58911
- 3 PRO 9 LYS 27 -0.39148
- 4 LEU 10 ALA 26 -0.44107
- 5 LEU 10 GLY 56 -0.30650
- 6 SER 11 ILE 25 -0.75696
- 7 SER 11 GLN 55 -0.90967
- 8 LEU 12 THR 23 -0.48772
- 9 LEU 12 LEU 54 -0.68908
- 10 GLY 13 THR 22 -0.39627
- 11 GLY 13 VAL 53 -0.57937
- 12 ILE 14 MET 21 -0.40793
- 13 GLU 15 VAL 20 -0.83181
- 14 THR 16 GLY 18 -1.27248
- 15 THR 16 LEU 221 -0.31975
- 16 GLY 19 ARG 60 -0.67229
- 17 VAL 20 LYS 59 -0.43480
- 18 ALA 26 ASN 28 -0.52012
- 19 PRO 32 ILE 91 -0.38402
- 20 THR 33 ASP 90 -0.47592
- 21 LYS 34 PHE 89 -0.47195
- 22 HIS 35 THR 88 -0.46569
- 23 SER 36 VAL 87 -0.41091
- 24 PHE 39 ARG 219 -0.81070
- 25 THR 41 LEU 220 -0.31993
- 26 GLU 43 ASN 45 -0.76643
- 27 GLU 43 PRO 79 -0.48761
- 28 SER 47 GLY 74 -0.36770
- 29 ALA 48 LEU 72 -0.43138
- 30 VAL 49 THR 223 -0.78760
- 31 SER 50 PHE 70 -0.74312
- 32 ILE 51 GLN 69 -0.93163
- 33 HIS 52 GLY 68 -0.60636
- 34 VAL 53 SER 66 -0.84821
- 35 LEU 54 LYS 65 -0.55203
- 36 GLN 55 ASN 64 -0.30993
- 37 ARG 60 ALA 62 -0.94211
- 38 ALA 61 ASP 63 -0.84287
- 39 ILE 85 ALA 101 -0.49478
- 40 PHE 89 HIS 98 -0.42758
- 41 ASP 90 LEU 97 -0.67256
- 42 ILE 91 GLY 95 -0.46597
- 43 ASP 92 ASP 94 -0.87803
- 44 GLY 95 LYS 115 -0.30149
- 45 ILE 96 ILE 114 -0.34132
- 46 LEU 97 THR 113 -0.54388
- 47 HIS 98 ILE 112 -0.57684
- 48 VAL 99 LYS 111 -0.45326
- 49 SER 100 GLN 110 -0.50026
- 50 ALA 101 LYS 108 -0.32116
- 51 LYS 102 GLY 107 -0.51076
- 52 ASP 103 ASN 105 -0.69310
- 53 LYS 115 SER 117 -0.87751
- 54 LEU 120 GLU 124 -0.41734
- 55 ASN 121 ASP 123 -1.01492
- 56 ASN 121 GLU 124 -0.52697
- 57 GLU 122 GLU 124 -1.22977
- 58 GLU 122 ILE 125 -0.51399
- 59 ASP 123 ILE 125 -1.17672
- 60 ASP 123 GLN 126 -0.52348
- 61 GLU 124 GLN 126 -1.61065
- 62 GLU 124 LYS 127 -0.67446
- 63 ILE 125 LYS 127 -1.40625
- 64 ILE 125 MET 128 -0.40440
- 65 GLN 126 MET 128 -1.11762
- 66 GLN 126 VAL 129 -0.59746
- 67 LYS 127 VAL 129 -1.50810
- 68 LYS 127 ARG 130 -0.48710
- 69 MET 128 ARG 130 -0.75345
- 70 MET 128 ASP 131 -0.41001
- 71 VAL 129 ASP 131 -1.04095
- 72 ARG 130 ALA 132 -0.63020
- 73 ARG 130 GLU 133 -0.32709
- 74 ASP 131 GLU 133 -1.44783
- 75 ASP 131 ALA 134 -0.43098
- 76 ALA 132 ALA 134 -0.86352
- 77 ALA 132 ASN 135 -0.48055
- 78 GLU 133 ASN 135 -1.12484
- 79 ASN 135 GLU 137 -1.41826
- 80 ASN 135 ALA 138 -0.55831
- 81 ALA 136 ALA 138 -1.09416
- 82 ALA 136 ASP 139 -0.52896
- 83 GLU 137 ASP 139 -1.53907
- 84 GLU 137 ARG 140 -0.58579
- 85 ALA 138 ARG 140 -1.32505
- 86 ALA 138 LYS 141 -0.60509
- 87 ASP 139 LYS 141 -1.20981
- 88 ASP 139 PHE 142 -0.45190
- 89 ARG 140 PHE 142 -0.82163
- 90 ARG 140 GLU 143 -0.50049
- 91 LYS 141 GLU 143 -1.51291
- 92 LYS 141 GLU 144 -0.41284
- 93 PHE 142 GLU 144 -0.84601
- 94 PHE 142 LEU 145 -0.37133
- 95 GLU 143 LEU 145 -1.28506
- 96 GLU 143 VAL 146 -0.38510
- 97 GLU 144 VAL 146 -0.76976
- 98 GLU 144 GLN 147 -0.34640
- 99 LEU 145 GLN 147 -1.02992
-100 LEU 145 THR 148 -0.39543
-101 VAL 146 THR 148 -0.75256
-102 VAL 146 ARG 149 -0.47662
-103 GLN 147 ARG 149 -1.25175
-104 GLN 147 ASN 150 -0.45587
-105 THR 148 ASN 150 -0.89383
-106 THR 148 GLN 151 -0.34255
-107 ARG 149 GLN 151 -1.39276
-108 ARG 149 GLY 152 -0.46253
-109 ASN 150 GLY 152 -1.03988
-110 ASN 150 ASP 153 -0.36037
-111 GLN 151 ASP 153 -1.17324
-112 GLN 151 HIS 154 -0.56752
-113 GLY 152 HIS 154 -1.75916
-114 GLY 152 LEU 155 -0.76120
-115 ASP 153 LEU 155 -1.31349
-116 ASP 153 LEU 156 -0.57064
-117 HIS 154 LEU 156 -1.07776
-118 HIS 154 HIS 157 -0.55761
-119 LEU 155 HIS 157 -1.02308
-120 LEU 155 SER 158 -0.50715
-121 LEU 156 SER 158 -0.92030
-122 LEU 156 THR 159 -0.49147
-123 HIS 157 THR 159 -0.98554
-124 SER 158 ARG 160 -0.59239
-125 SER 158 LYS 161 -0.39450
-126 THR 159 LYS 161 -1.27292
-127 THR 159 GLN 162 -0.32918
-128 ARG 160 GLN 162 -0.55432
-129 LYS 161 VAL 163 -1.23877
-130 LYS 161 GLU 164 -0.41889
-131 GLN 162 GLU 164 -0.96402
-132 GLN 162 GLU 165 -0.38903
-133 VAL 163 GLU 165 -1.28773
-134 VAL 163 ALA 166 -0.45685
-135 GLU 164 ALA 166 -1.11915
-136 ALA 166 ASP 168 -1.00179
-137 ALA 166 LYS 169 -0.48995
-138 GLY 167 LYS 169 -0.69387
-139 PRO 171 ASP 173 -1.20522
-140 PRO 171 ASP 174 -0.62673
-141 ALA 172 ASP 174 -1.35191
-142 ALA 172 LYS 175 -0.45646
-143 ASP 173 LYS 175 -0.85919
-144 ASP 174 THR 176 -0.78322
-145 ASP 174 ALA 177 -0.31980
-146 LYS 175 ALA 177 -0.88899
-147 LYS 175 ILE 178 -0.42213
-148 THR 176 ILE 178 -1.01757
-149 THR 176 GLU 179 -0.39211
-150 ALA 177 GLU 179 -0.95273
-151 ALA 177 SER 180 -0.50324
-152 ILE 178 SER 180 -1.29819
-153 ILE 178 ALA 181 -0.60210
-154 GLU 179 ALA 181 -1.07991
-155 GLU 179 LEU 182 -0.43697
-156 SER 180 LEU 182 -1.03053
-157 SER 180 THR 183 -0.43925
-158 ALA 181 THR 183 -1.12861
-159 ALA 181 ALA 184 -0.50080
-160 LEU 182 ALA 184 -1.17720
-161 LEU 182 LEU 185 -0.50473
-162 THR 183 LEU 185 -1.15329
-163 THR 183 GLU 186 -0.44305
-164 ALA 184 GLU 186 -1.13217
-165 ALA 184 THR 187 -0.57995
-166 LEU 185 THR 187 -1.39297
-167 LEU 185 ALA 188 -0.58850
-168 GLU 186 ALA 188 -1.13400
-169 GLU 186 LEU 189 -0.36403
-170 THR 187 LEU 189 -1.06034
-171 ALA 188 LYS 190 -0.70032
-172 ASP 193 ALA 195 -1.04652
-173 ASP 193 ALA 196 -0.41738
-174 LYS 194 ALA 196 -1.17000
-175 LYS 194 ILE 197 -0.57253
-176 ALA 195 ILE 197 -1.32993
-177 ALA 195 GLU 198 -0.78755
-178 ALA 196 GLU 198 -1.37217
-179 ALA 196 ALA 199 -0.44984
-180 ILE 197 ALA 199 -0.85136
-181 ILE 197 LYS 200 -0.43981
-182 GLU 198 LYS 200 -1.14332
-183 GLU 198 MET 201 -0.38691
-184 ALA 199 MET 201 -0.85179
-185 ALA 199 GLN 202 -0.40859
-186 LYS 200 GLN 202 -1.67742
-187 LYS 200 GLU 203 -0.55596
-188 MET 201 GLU 203 -1.21472
-189 MET 201 LEU 204 -0.55420
-190 GLN 202 LEU 204 -1.56914
-191 GLN 202 ALA 205 -0.72536
-192 GLU 203 ALA 205 -1.32301
-193 GLU 203 GLN 206 -0.37968
-194 LEU 204 GLN 206 -0.90647
-195 LEU 204 VAL 207 -0.35989
-196 ALA 205 VAL 207 -0.65858
-197 SER 208 LYS 210 -0.93666
-198 SER 208 LEU 211 -0.39626
-199 GLN 209 LEU 211 -0.88094
-200 GLN 209 MET 212 -0.35913
-201 LYS 210 MET 212 -1.15436
-202 LYS 210 GLU 213 -0.47028
-203 LEU 211 GLU 213 -1.29655
-204 LEU 211 ILE 214 -0.68443
-205 MET 212 ILE 214 -1.27570
-206 MET 212 ALA 215 -0.61660
-207 GLU 213 ALA 215 -1.07036
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 173 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 94 100 115 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 95 101 116 110
- helix 122 133
- helix 136 161
- helix 174 191
- helix 194 209
- helix 210 216
- roznica 0.356842723926571 1
- roznica 0.356562234662452 1
- roznica 0.356294679840031 1
- roznica 0.356039845017364 1
- roznica 0.355797501435910 1
- roznica 0.355567408675339 1
- roznica 0.355349317398931 1
- roznica 0.355142972211333 1
- roznica 0.354948114584408 1
- roznica 0.354764485798584 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 GLY 19 ALA 61
- 54 VAL 20 LYS 59
- 55 VAL 20 ARG 60
- 56 THR 23 ILE 25
- 57 ALA 26 ASN 28
- 58 LYS 27 THR 29
- 59 THR 30 PRO 32
- 60 ILE 31 ILE 91
- 61 ILE 31 ASP 92
- 62 PRO 32 ASP 90
- 63 PRO 32 ILE 91
- 64 THR 33 PHE 89
- 65 THR 33 ASP 90
- 66 LYS 34 THR 88
- 67 LYS 34 PHE 89
- 68 HIS 35 VAL 87
- 69 HIS 35 THR 88
- 70 SER 36 GLU 86
- 71 SER 36 VAL 87
- 72 GLN 37 GLU 86
- 73 VAL 38 GLN 84
- 74 VAL 38 ASN 218
- 75 PHE 39 PRO 83
- 76 PHE 39 GLN 84
- 77 PHE 39 ASN 218
- 78 PHE 39 ARG 219
- 79 PHE 39 LEU 220
- 80 SER 40 ARG 80
- 81 SER 40 GLY 81
- 82 SER 40 MET 82
- 83 SER 40 PRO 83
- 84 SER 40 ARG 219
- 85 SER 40 LEU 220
- 86 THR 41 GLU 43
- 87 THR 41 ARG 80
- 88 THR 41 LEU 220
- 89 THR 41 LEU 221
- 90 ALA 42 ARG 80
- 91 GLU 43 ASN 45
- 92 GLU 43 PRO 79
- 93 GLU 43 ARG 80
- 94 ASP 44 GLN 46
- 95 ASP 44 PRO 77
- 96 ASP 44 ALA 78
- 97 ASP 44 PRO 79
- 98 ASN 45 SER 47
- 99 ASN 45 PRO 77
-100 GLN 46 ALA 48
-101 SER 47 ASP 73
-102 SER 47 GLY 74
-103 ALA 48 ASN 71
-104 ALA 48 LEU 72
-105 ALA 48 ASP 73
-106 ALA 48 THR 223
-107 VAL 49 PHE 70
-108 VAL 49 ASN 71
-109 VAL 49 LEU 222
-110 VAL 49 THR 223
-111 SER 50 GLN 69
-112 SER 50 PHE 70
-113 SER 50 ASN 71
-114 ILE 51 GLY 68
-115 ILE 51 GLN 69
-116 ILE 51 PHE 70
-117 HIS 52 SER 66
-118 HIS 52 LEU 67
-119 HIS 52 GLY 68
-120 HIS 52 GLN 69
-121 VAL 53 LYS 65
-122 VAL 53 SER 66
-123 VAL 53 LEU 67
-124 LEU 54 ASN 64
-125 LEU 54 LYS 65
-126 LEU 54 SER 66
-127 GLN 55 ASN 64
-128 GLY 56 ARG 58
-129 GLU 57 LYS 59
-130 ARG 58 ARG 60
-131 LYS 59 ALA 61
-132 ARG 60 ALA 62
-133 ARG 60 ASP 63
-134 ALA 61 ASP 63
-135 ALA 62 ASN 64
-136 LYS 65 LEU 67
-137 SER 66 GLY 68
-138 ILE 75 PRO 77
-139 ALA 78 ARG 80
-140 PRO 79 GLY 81
-141 ARG 80 MET 82
-142 GLY 81 PRO 83
-143 ILE 85 ALA 101
-144 ILE 85 LYS 102
-145 GLU 86 SER 100
-146 GLU 86 ALA 101
-147 VAL 87 VAL 99
-148 VAL 87 SER 100
-149 THR 88 HIS 98
-150 THR 88 VAL 99
-151 PHE 89 LEU 97
-152 PHE 89 HIS 98
-153 ASP 90 ILE 96
-154 ASP 90 LEU 97
-155 ILE 91 ALA 93
-156 ILE 91 ASP 94
-157 ILE 91 GLY 95
-158 ILE 91 ILE 96
-159 ILE 91 LEU 97
-160 ASP 92 ASP 94
-161 ASP 92 GLY 95
-162 ALA 93 GLY 95
-163 ASP 94 ILE 96
-164 GLY 95 LYS 115
-165 ILE 96 THR 113
-166 ILE 96 ILE 114
-167 ILE 96 LYS 115
-168 LEU 97 ILE 112
-169 LEU 97 THR 113
-170 HIS 98 LYS 111
-171 HIS 98 ILE 112
-172 HIS 98 THR 113
-173 VAL 99 GLN 110
-174 VAL 99 LYS 111
-175 SER 100 GLU 109
-176 SER 100 GLN 110
-177 ALA 101 LYS 108
-178 ALA 101 GLU 109
-179 LYS 102 LYS 104
-180 LYS 102 SER 106
-181 LYS 102 GLY 107
-182 LYS 102 LYS 108
-183 ASP 103 ASN 105
-184 ASP 103 SER 106
-185 LYS 104 SER 106
-186 ASN 105 GLY 107
-187 ILE 114 ALA 116
-188 LYS 115 SER 117
-189 ALA 116 SER 118
-190 LEU 120 GLU 122
-191 LEU 120 ASP 123
-192 LEU 120 GLU 124
-193 ASN 121 ASP 123
-194 ASN 121 GLU 124
-195 ASN 121 ILE 125
-196 GLU 122 GLU 124
-197 GLU 122 ILE 125
-198 ASP 123 ILE 125
-199 ASP 123 GLN 126
-200 ASP 123 LYS 127
-201 GLU 124 GLN 126
-202 GLU 124 LYS 127
-203 ILE 125 LYS 127
-204 ILE 125 MET 128
-205 GLN 126 MET 128
-206 GLN 126 VAL 129
-207 GLN 126 ARG 130
-208 LYS 127 VAL 129
-209 LYS 127 ARG 130
-210 LYS 127 ASP 131
-211 MET 128 ARG 130
-212 MET 128 ASP 131
-213 VAL 129 ASP 131
-214 VAL 129 ALA 132
-215 ARG 130 ALA 132
-216 ARG 130 GLU 133
-217 ASP 131 GLU 133
-218 ASP 131 ALA 134
-219 ASP 131 ASN 135
-220 ALA 132 ALA 134
-221 ALA 132 ASN 135
-222 GLU 133 ASN 135
-223 ALA 134 ALA 136
-224 ASN 135 GLU 137
-225 ASN 135 ALA 138
-226 ASN 135 ASP 139
-227 ALA 136 ALA 138
-228 ALA 136 ASP 139
-229 GLU 137 ASP 139
-230 GLU 137 ARG 140
-231 GLU 137 LYS 141
-232 ALA 138 ARG 140
-233 ALA 138 LYS 141
-234 ALA 138 PHE 142
-235 ASP 139 LYS 141
-236 ASP 139 PHE 142
-237 ASP 139 GLU 143
-238 ARG 140 PHE 142
-239 ARG 140 GLU 143
-240 LYS 141 GLU 143
-241 LYS 141 GLU 144
-242 PHE 142 GLU 144
-243 PHE 142 LEU 145
-244 GLU 143 LEU 145
-245 GLU 143 VAL 146
-246 GLU 144 VAL 146
-247 GLU 144 GLN 147
-248 LEU 145 GLN 147
-249 LEU 145 THR 148
-250 LEU 145 ARG 149
-251 VAL 146 THR 148
-252 VAL 146 ARG 149
-253 VAL 146 ASN 150
-254 GLN 147 ARG 149
-255 GLN 147 ASN 150
-256 THR 148 ASN 150
-257 THR 148 GLN 151
-258 ARG 149 GLN 151
-259 ARG 149 GLY 152
-260 ASN 150 GLY 152
-261 ASN 150 ASP 153
-262 GLN 151 ASP 153
-263 GLN 151 HIS 154
-264 GLN 151 LEU 155
-265 GLY 152 HIS 154
-266 GLY 152 LEU 155
-267 GLY 152 LEU 156
-268 ASP 153 LEU 155
-269 ASP 153 LEU 156
-270 ASP 153 HIS 157
-271 HIS 154 LEU 156
-272 HIS 154 HIS 157
-273 HIS 154 SER 158
-274 LEU 155 HIS 157
-275 LEU 155 SER 158
-276 LEU 155 THR 159
-277 LEU 156 SER 158
-278 LEU 156 THR 159
-279 HIS 157 THR 159
-280 HIS 157 ARG 160
-281 SER 158 ARG 160
-282 SER 158 LYS 161
-283 SER 158 GLN 162
-284 THR 159 LYS 161
-285 THR 159 GLN 162
-286 ARG 160 GLN 162
-287 ARG 160 VAL 163
-288 LYS 161 VAL 163
-289 LYS 161 GLU 164
-290 GLN 162 GLU 164
-291 GLN 162 GLU 165
-292 VAL 163 GLU 165
-293 VAL 163 ALA 166
-294 GLU 164 ALA 166
-295 GLU 165 GLY 167
-296 ALA 166 ASP 168
-297 ALA 166 LYS 169
-298 GLY 167 LYS 169
-299 ASP 168 LEU 170
-300 LEU 170 ALA 172
-301 LEU 170 ASP 173
-302 LEU 170 ASP 174
-303 PRO 171 ASP 173
-304 PRO 171 ASP 174
-305 PRO 171 LYS 175
-306 ALA 172 ASP 174
-307 ALA 172 LYS 175
-308 ASP 173 LYS 175
-309 ASP 173 THR 176
-310 ASP 174 THR 176
-311 ASP 174 ALA 177
-312 LYS 175 ALA 177
-313 LYS 175 ILE 178
-314 THR 176 ILE 178
-315 THR 176 GLU 179
-316 ALA 177 GLU 179
-317 ALA 177 SER 180
-318 ALA 177 ALA 181
-319 ILE 178 SER 180
-320 ILE 178 ALA 181
-321 ILE 178 LEU 182
-322 GLU 179 ALA 181
-323 GLU 179 LEU 182
-324 SER 180 LEU 182
-325 SER 180 THR 183
-326 ALA 181 THR 183
-327 ALA 181 ALA 184
-328 ALA 181 LEU 185
-329 LEU 182 ALA 184
-330 LEU 182 LEU 185
-331 THR 183 LEU 185
-332 THR 183 GLU 186
-333 ALA 184 GLU 186
-334 ALA 184 THR 187
-335 ALA 184 ALA 188
-336 LEU 185 THR 187
-337 LEU 185 ALA 188
-338 GLU 186 ALA 188
-339 GLU 186 LEU 189
-340 THR 187 LEU 189
-341 THR 187 LYS 190
-342 ALA 188 LYS 190
-343 LEU 189 GLY 191
-344 GLY 191 ASP 193
-345 GLU 192 LYS 194
-346 ASP 193 ALA 195
-347 ASP 193 ALA 196
-348 LYS 194 ALA 196
-349 LYS 194 ILE 197
-350 LYS 194 GLU 198
-351 ALA 195 ILE 197
-352 ALA 195 GLU 198
-353 ALA 195 ALA 199
-354 ALA 196 GLU 198
-355 ALA 196 ALA 199
-356 ALA 196 LYS 200
-357 ILE 197 ALA 199
-358 ILE 197 LYS 200
-359 GLU 198 LYS 200
-360 GLU 198 MET 201
-361 ALA 199 MET 201
-362 ALA 199 GLN 202
-363 LYS 200 GLN 202
-364 LYS 200 GLU 203
-365 MET 201 GLU 203
-366 MET 201 LEU 204
-367 MET 201 ALA 205
-368 GLN 202 LEU 204
-369 GLN 202 ALA 205
-370 GLU 203 ALA 205
-371 GLU 203 GLN 206
-372 LEU 204 GLN 206
-373 LEU 204 VAL 207
-374 ALA 205 VAL 207
-375 ALA 205 SER 208
-376 GLN 206 SER 208
-377 VAL 207 GLN 209
-378 SER 208 LYS 210
-379 SER 208 LEU 211
-380 GLN 209 LEU 211
-381 GLN 209 MET 212
-382 LYS 210 MET 212
-383 LYS 210 GLU 213
-384 LYS 210 ILE 214
-385 LEU 211 GLU 213
-386 LEU 211 ILE 214
-387 LEU 211 ALA 215
-388 MET 212 ILE 214
-389 MET 212 ALA 215
-390 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -210.468349855328
- VDW energy between peptide-group centers: -395.090031022095
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.55651
- 2 VAL 7 ASN 28 -0.57832
- 3 VAL 7 THR 29 -0.58548
- 4 PRO 9 LYS 27 -0.39358
- 5 LEU 10 ALA 26 -0.43836
- 6 LEU 10 GLN 55 -0.49814
- 7 LEU 10 GLY 56 -0.30687
- 8 SER 11 ILE 25 -0.75835
- 9 SER 11 GLN 55 -0.90944
- 10 LEU 12 THR 23 -0.48919
- 11 LEU 12 LEU 24 -0.39931
- 12 LEU 12 LEU 54 -0.68921
- 13 GLY 13 MET 21 -0.31034
- 14 GLY 13 THR 22 -0.40022
- 15 GLY 13 VAL 53 -0.58435
- 16 ILE 14 MET 21 -0.41157
- 17 GLU 15 GLY 19 -0.46677
- 18 GLU 15 VAL 20 -0.83623
- 19 THR 16 GLY 18 -1.25484
- 20 THR 16 LEU 221 -0.32022
- 21 GLY 19 ARG 60 -0.66580
- 22 VAL 20 LYS 59 -0.43187
- 23 VAL 20 ARG 60 -0.58865
- 24 ALA 26 ASN 28 -0.51175
- 25 PRO 32 ILE 91 -0.38715
- 26 THR 33 ASP 90 -0.47879
- 27 LYS 34 THR 88 -0.33088
- 28 LYS 34 PHE 89 -0.47546
- 29 HIS 35 THR 88 -0.46686
- 30 SER 36 VAL 87 -0.40530
- 31 PHE 39 ARG 219 -0.80041
- 32 SER 40 LEU 220 -0.31520
- 33 THR 41 LEU 220 -0.32177
- 34 GLU 43 ASN 45 -0.78520
- 35 GLU 43 PRO 79 -0.46483
- 36 SER 47 ASP 73 -0.34976
- 37 SER 47 GLY 74 -0.36686
- 38 ALA 48 LEU 72 -0.43554
- 39 VAL 49 THR 223 -0.78529
- 40 SER 50 PHE 70 -0.75458
- 41 ILE 51 GLN 69 -0.94646
- 42 HIS 52 GLY 68 -0.60298
- 43 VAL 53 SER 66 -0.84041
- 44 LEU 54 ASN 64 -0.32561
- 45 LEU 54 LYS 65 -0.54586
- 46 GLN 55 ASN 64 -0.31132
- 47 ARG 60 ALA 62 -0.93812
- 48 ALA 61 ASP 63 -0.84768
- 49 ILE 85 ALA 101 -0.49346
- 50 ILE 85 LYS 102 -0.30578
- 51 GLU 86 ALA 101 -0.31575
- 52 PHE 89 HIS 98 -0.42542
- 53 ASP 90 LEU 97 -0.66831
- 54 ILE 91 GLY 95 -0.46685
- 55 ILE 91 ILE 96 -0.43206
- 56 ASP 92 ASP 94 -0.87393
- 57 GLY 95 LYS 115 -0.30244
- 58 ILE 96 ILE 114 -0.33966
- 59 LEU 97 THR 113 -0.54863
- 60 HIS 98 ILE 112 -0.57951
- 61 VAL 99 LYS 111 -0.45147
- 62 SER 100 GLU 109 -0.37360
- 63 SER 100 GLN 110 -0.49737
- 64 ALA 101 LYS 108 -0.31979
- 65 LYS 102 GLY 107 -0.50685
- 66 ASP 103 ASN 105 -0.69563
- 67 LYS 115 SER 117 -0.88315
- 68 LEU 120 GLU 124 -0.41375
- 69 ASN 121 ASP 123 -1.00134
- 70 ASN 121 GLU 124 -0.51566
- 71 GLU 122 GLU 124 -1.19616
- 72 GLU 122 ILE 125 -0.51676
- 73 ASP 123 ILE 125 -1.21543
- 74 ASP 123 GLN 126 -0.53840
- 75 GLU 124 GLN 126 -1.63967
- 76 GLU 124 LYS 127 -0.68204
- 77 ILE 125 LYS 127 -1.36706
- 78 ILE 125 MET 128 -0.39947
- 79 GLN 126 MET 128 -1.09132
- 80 GLN 126 VAL 129 -0.58524
- 81 LYS 127 VAL 129 -1.47690
- 82 LYS 127 ARG 130 -0.48433
- 83 MET 128 ARG 130 -0.75400
- 84 MET 128 ASP 131 -0.41089
- 85 VAL 129 ASP 131 -1.03364
- 86 VAL 129 ALA 132 -0.30307
- 87 ARG 130 ALA 132 -0.64898
- 88 ARG 130 GLU 133 -0.33417
- 89 ASP 131 GLU 133 -1.44371
- 90 ASP 131 ALA 134 -0.43111
- 91 ALA 132 ALA 134 -0.85772
- 92 ALA 132 ASN 135 -0.47094
- 93 GLU 133 ASN 135 -1.09974
- 94 ASN 135 GLU 137 -1.41993
- 95 ASN 135 ALA 138 -0.55930
- 96 ALA 136 ALA 138 -1.08575
- 97 ALA 136 ASP 139 -0.52202
- 98 GLU 137 ASP 139 -1.50216
- 99 GLU 137 ARG 140 -0.57742
-100 ALA 138 ARG 140 -1.32719
-101 ALA 138 LYS 141 -0.60528
-102 ASP 139 LYS 141 -1.21768
-103 ASP 139 PHE 142 -0.46722
-104 ARG 140 PHE 142 -0.84818
-105 ARG 140 GLU 143 -0.50585
-106 LYS 141 GLU 143 -1.50406
-107 LYS 141 GLU 144 -0.41094
-108 PHE 142 GLU 144 -0.84144
-109 PHE 142 LEU 145 -0.36597
-110 GLU 143 LEU 145 -1.25509
-111 GLU 143 VAL 146 -0.38122
-112 GLU 144 VAL 146 -0.78217
-113 GLU 144 GLN 147 -0.34467
-114 LEU 145 GLN 147 -1.01563
-115 LEU 145 THR 148 -0.40123
-116 VAL 146 THR 148 -0.77330
-117 VAL 146 ARG 149 -0.48558
-118 GLN 147 ARG 149 -1.25448
-119 GLN 147 ASN 150 -0.45549
-120 THR 148 ASN 150 -0.89374
-121 THR 148 GLN 151 -0.34229
-122 ARG 149 GLN 151 -1.35265
-123 ARG 149 GLY 152 -0.45218
-124 ASN 150 GLY 152 -1.03549
-125 ASN 150 ASP 153 -0.36126
-126 GLN 151 ASP 153 -1.18183
-127 GLN 151 HIS 154 -0.57008
-128 GLY 152 HIS 154 -1.75280
-129 GLY 152 LEU 155 -0.76104
-130 ASP 153 LEU 155 -1.31345
-131 ASP 153 LEU 156 -0.57415
-132 HIS 154 LEU 156 -1.08568
-133 HIS 154 HIS 157 -0.56551
-134 LEU 155 HIS 157 -1.03265
-135 LEU 155 SER 158 -0.50856
-136 LEU 156 SER 158 -0.91478
-137 LEU 156 THR 159 -0.48540
-138 HIS 157 THR 159 -0.97460
-139 SER 158 ARG 160 -0.60279
-140 SER 158 LYS 161 -0.39735
-141 THR 159 LYS 161 -1.26752
-142 THR 159 GLN 162 -0.32985
-143 ARG 160 GLN 162 -0.55520
-144 LYS 161 VAL 163 -1.23964
-145 LYS 161 GLU 164 -0.42686
-146 GLN 162 GLU 164 -0.99365
-147 GLN 162 GLU 165 -0.40236
-148 VAL 163 GLU 165 -1.30430
-149 VAL 163 ALA 166 -0.45695
-150 GLU 164 ALA 166 -1.08808
-151 ALA 166 ASP 168 -0.99089
-152 ALA 166 LYS 169 -0.48896
-153 GLY 167 LYS 169 -0.69263
-154 PRO 171 ASP 173 -1.20374
-155 PRO 171 ASP 174 -0.62704
-156 ALA 172 ASP 174 -1.35658
-157 ALA 172 LYS 175 -0.46135
-158 ASP 173 LYS 175 -0.86593
-159 ASP 174 THR 176 -0.78261
-160 ASP 174 ALA 177 -0.32332
-161 LYS 175 ALA 177 -0.89846
-162 LYS 175 ILE 178 -0.42277
-163 THR 176 ILE 178 -1.01756
-164 THR 176 GLU 179 -0.38863
-165 ALA 177 GLU 179 -0.94381
-166 ALA 177 SER 180 -0.49762
-167 ILE 178 SER 180 -1.29690
-168 ILE 178 ALA 181 -0.60138
-169 GLU 179 ALA 181 -1.08420
-170 GLU 179 LEU 182 -0.44029
-171 SER 180 LEU 182 -1.03344
-172 SER 180 THR 183 -0.44332
-173 ALA 181 THR 183 -1.13568
-174 ALA 181 ALA 184 -0.50345
-175 LEU 182 ALA 184 -1.17730
-176 LEU 182 LEU 185 -0.50509
-177 THR 183 LEU 185 -1.15466
-178 THR 183 GLU 186 -0.44411
-179 ALA 184 GLU 186 -1.13509
-180 ALA 184 THR 187 -0.58381
-181 LEU 185 THR 187 -1.40278
-182 LEU 185 ALA 188 -0.59399
-183 GLU 186 ALA 188 -1.14097
-184 GLU 186 LEU 189 -0.36531
-185 THR 187 LEU 189 -1.05329
-186 ALA 188 LYS 190 -0.69592
-187 ASP 193 ALA 195 -1.05048
-188 ASP 193 ALA 196 -0.41755
-189 LYS 194 ALA 196 -1.17410
-190 LYS 194 ILE 197 -0.57238
-191 ALA 195 ILE 197 -1.32712
-192 ALA 195 GLU 198 -0.78710
-193 ALA 196 GLU 198 -1.36845
-194 ALA 196 ALA 199 -0.45649
-195 ILE 197 ALA 199 -0.86705
-196 ILE 197 LYS 200 -0.44851
-197 GLU 198 LYS 200 -1.14699
-198 GLU 198 MET 201 -0.38884
-199 ALA 199 MET 201 -0.85949
-200 ALA 199 GLN 202 -0.40429
-201 LYS 200 GLN 202 -1.64440
-202 LYS 200 GLU 203 -0.55033
-203 MET 201 GLU 203 -1.21970
-204 MET 201 LEU 204 -0.55602
-205 GLN 202 LEU 204 -1.59931
-206 GLN 202 ALA 205 -0.73378
-207 GLU 203 ALA 205 -1.32347
-208 GLU 203 GLN 206 -0.37927
-209 LEU 204 GLN 206 -0.90948
-210 LEU 204 VAL 207 -0.35603
-211 ALA 205 VAL 207 -0.65278
-212 SER 208 LYS 210 -0.94277
-213 SER 208 LEU 211 -0.40261
-214 GLN 209 LEU 211 -0.88947
-215 GLN 209 MET 212 -0.36097
-216 LYS 210 MET 212 -1.14340
-217 LYS 210 GLU 213 -0.47049
-218 LEU 211 GLU 213 -1.30359
-219 LEU 211 ILE 214 -0.68837
-220 MET 212 ILE 214 -1.27542
-221 MET 212 ALA 215 -0.61973
-222 GLU 213 ALA 215 -1.07766
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.55651
- 2 VAL 7 THR 29 -0.58548
- 3 PRO 9 LYS 27 -0.39358
- 4 LEU 10 ALA 26 -0.43836
- 5 LEU 10 GLY 56 -0.30687
- 6 SER 11 ILE 25 -0.75835
- 7 SER 11 GLN 55 -0.90944
- 8 LEU 12 THR 23 -0.48919
- 9 LEU 12 LEU 54 -0.68921
- 10 GLY 13 THR 22 -0.40022
- 11 GLY 13 VAL 53 -0.58435
- 12 ILE 14 MET 21 -0.41157
- 13 GLU 15 VAL 20 -0.83623
- 14 THR 16 GLY 18 -1.25484
- 15 THR 16 LEU 221 -0.32022
- 16 GLY 19 ARG 60 -0.66580
- 17 VAL 20 LYS 59 -0.43187
- 18 ALA 26 ASN 28 -0.51175
- 19 PRO 32 ILE 91 -0.38715
- 20 THR 33 ASP 90 -0.47879
- 21 LYS 34 PHE 89 -0.47546
- 22 HIS 35 THR 88 -0.46686
- 23 SER 36 VAL 87 -0.40530
- 24 PHE 39 ARG 219 -0.80041
- 25 THR 41 LEU 220 -0.32177
- 26 GLU 43 ASN 45 -0.78520
- 27 GLU 43 PRO 79 -0.46483
- 28 SER 47 GLY 74 -0.36686
- 29 ALA 48 LEU 72 -0.43554
- 30 VAL 49 THR 223 -0.78529
- 31 SER 50 PHE 70 -0.75458
- 32 ILE 51 GLN 69 -0.94646
- 33 HIS 52 GLY 68 -0.60298
- 34 VAL 53 SER 66 -0.84041
- 35 LEU 54 LYS 65 -0.54586
- 36 GLN 55 ASN 64 -0.31132
- 37 ARG 60 ALA 62 -0.93812
- 38 ALA 61 ASP 63 -0.84768
- 39 ILE 85 ALA 101 -0.49346
- 40 PHE 89 HIS 98 -0.42542
- 41 ASP 90 LEU 97 -0.66831
- 42 ILE 91 GLY 95 -0.46685
- 43 ASP 92 ASP 94 -0.87393
- 44 GLY 95 LYS 115 -0.30244
- 45 ILE 96 ILE 114 -0.33966
- 46 LEU 97 THR 113 -0.54863
- 47 HIS 98 ILE 112 -0.57951
- 48 VAL 99 LYS 111 -0.45147
- 49 SER 100 GLN 110 -0.49737
- 50 ALA 101 LYS 108 -0.31979
- 51 LYS 102 GLY 107 -0.50685
- 52 ASP 103 ASN 105 -0.69563
- 53 LYS 115 SER 117 -0.88315
- 54 LEU 120 GLU 124 -0.41375
- 55 ASN 121 ASP 123 -1.00134
- 56 ASN 121 GLU 124 -0.51566
- 57 GLU 122 GLU 124 -1.19616
- 58 GLU 122 ILE 125 -0.51676
- 59 ASP 123 ILE 125 -1.21543
- 60 ASP 123 GLN 126 -0.53840
- 61 GLU 124 GLN 126 -1.63967
- 62 GLU 124 LYS 127 -0.68204
- 63 ILE 125 LYS 127 -1.36706
- 64 ILE 125 MET 128 -0.39947
- 65 GLN 126 MET 128 -1.09132
- 66 GLN 126 VAL 129 -0.58524
- 67 LYS 127 VAL 129 -1.47690
- 68 LYS 127 ARG 130 -0.48433
- 69 MET 128 ARG 130 -0.75400
- 70 MET 128 ASP 131 -0.41089
- 71 VAL 129 ASP 131 -1.03364
- 72 VAL 129 ALA 132 -0.30307
- 73 ARG 130 ALA 132 -0.64898
- 74 ARG 130 GLU 133 -0.33417
- 75 ASP 131 GLU 133 -1.44371
- 76 ASP 131 ALA 134 -0.43111
- 77 ALA 132 ALA 134 -0.85772
- 78 ALA 132 ASN 135 -0.47094
- 79 GLU 133 ASN 135 -1.09974
- 80 ASN 135 GLU 137 -1.41993
- 81 ASN 135 ALA 138 -0.55930
- 82 ALA 136 ALA 138 -1.08575
- 83 ALA 136 ASP 139 -0.52202
- 84 GLU 137 ASP 139 -1.50216
- 85 GLU 137 ARG 140 -0.57742
- 86 ALA 138 ARG 140 -1.32719
- 87 ALA 138 LYS 141 -0.60528
- 88 ASP 139 LYS 141 -1.21768
- 89 ASP 139 PHE 142 -0.46722
- 90 ARG 140 PHE 142 -0.84818
- 91 ARG 140 GLU 143 -0.50585
- 92 LYS 141 GLU 143 -1.50406
- 93 LYS 141 GLU 144 -0.41094
- 94 PHE 142 GLU 144 -0.84144
- 95 PHE 142 LEU 145 -0.36597
- 96 GLU 143 LEU 145 -1.25509
- 97 GLU 143 VAL 146 -0.38122
- 98 GLU 144 VAL 146 -0.78217
- 99 GLU 144 GLN 147 -0.34467
-100 LEU 145 GLN 147 -1.01563
-101 LEU 145 THR 148 -0.40123
-102 VAL 146 THR 148 -0.77330
-103 VAL 146 ARG 149 -0.48558
-104 GLN 147 ARG 149 -1.25448
-105 GLN 147 ASN 150 -0.45549
-106 THR 148 ASN 150 -0.89374
-107 THR 148 GLN 151 -0.34229
-108 ARG 149 GLN 151 -1.35265
-109 ARG 149 GLY 152 -0.45218
-110 ASN 150 GLY 152 -1.03549
-111 ASN 150 ASP 153 -0.36126
-112 GLN 151 ASP 153 -1.18183
-113 GLN 151 HIS 154 -0.57008
-114 GLY 152 HIS 154 -1.75280
-115 GLY 152 LEU 155 -0.76104
-116 ASP 153 LEU 155 -1.31345
-117 ASP 153 LEU 156 -0.57415
-118 HIS 154 LEU 156 -1.08568
-119 HIS 154 HIS 157 -0.56551
-120 LEU 155 HIS 157 -1.03265
-121 LEU 155 SER 158 -0.50856
-122 LEU 156 SER 158 -0.91478
-123 LEU 156 THR 159 -0.48540
-124 HIS 157 THR 159 -0.97460
-125 SER 158 ARG 160 -0.60279
-126 SER 158 LYS 161 -0.39735
-127 THR 159 LYS 161 -1.26752
-128 THR 159 GLN 162 -0.32985
-129 ARG 160 GLN 162 -0.55520
-130 LYS 161 VAL 163 -1.23964
-131 LYS 161 GLU 164 -0.42686
-132 GLN 162 GLU 164 -0.99365
-133 GLN 162 GLU 165 -0.40236
-134 VAL 163 GLU 165 -1.30430
-135 VAL 163 ALA 166 -0.45695
-136 GLU 164 ALA 166 -1.08808
-137 ALA 166 ASP 168 -0.99089
-138 ALA 166 LYS 169 -0.48896
-139 GLY 167 LYS 169 -0.69263
-140 PRO 171 ASP 173 -1.20374
-141 PRO 171 ASP 174 -0.62704
-142 ALA 172 ASP 174 -1.35658
-143 ALA 172 LYS 175 -0.46135
-144 ASP 173 LYS 175 -0.86593
-145 ASP 174 THR 176 -0.78261
-146 ASP 174 ALA 177 -0.32332
-147 LYS 175 ALA 177 -0.89846
-148 LYS 175 ILE 178 -0.42277
-149 THR 176 ILE 178 -1.01756
-150 THR 176 GLU 179 -0.38863
-151 ALA 177 GLU 179 -0.94381
-152 ALA 177 SER 180 -0.49762
-153 ILE 178 SER 180 -1.29690
-154 ILE 178 ALA 181 -0.60138
-155 GLU 179 ALA 181 -1.08420
-156 GLU 179 LEU 182 -0.44029
-157 SER 180 LEU 182 -1.03344
-158 SER 180 THR 183 -0.44332
-159 ALA 181 THR 183 -1.13568
-160 ALA 181 ALA 184 -0.50345
-161 LEU 182 ALA 184 -1.17730
-162 LEU 182 LEU 185 -0.50509
-163 THR 183 LEU 185 -1.15466
-164 THR 183 GLU 186 -0.44411
-165 ALA 184 GLU 186 -1.13509
-166 ALA 184 THR 187 -0.58381
-167 LEU 185 THR 187 -1.40278
-168 LEU 185 ALA 188 -0.59399
-169 GLU 186 ALA 188 -1.14097
-170 GLU 186 LEU 189 -0.36531
-171 THR 187 LEU 189 -1.05329
-172 ALA 188 LYS 190 -0.69592
-173 ASP 193 ALA 195 -1.05048
-174 ASP 193 ALA 196 -0.41755
-175 LYS 194 ALA 196 -1.17410
-176 LYS 194 ILE 197 -0.57238
-177 ALA 195 ILE 197 -1.32712
-178 ALA 195 GLU 198 -0.78710
-179 ALA 196 GLU 198 -1.36845
-180 ALA 196 ALA 199 -0.45649
-181 ILE 197 ALA 199 -0.86705
-182 ILE 197 LYS 200 -0.44851
-183 GLU 198 LYS 200 -1.14699
-184 GLU 198 MET 201 -0.38884
-185 ALA 199 MET 201 -0.85949
-186 ALA 199 GLN 202 -0.40429
-187 LYS 200 GLN 202 -1.64440
-188 LYS 200 GLU 203 -0.55033
-189 MET 201 GLU 203 -1.21970
-190 MET 201 LEU 204 -0.55602
-191 GLN 202 LEU 204 -1.59931
-192 GLN 202 ALA 205 -0.73378
-193 GLU 203 ALA 205 -1.32347
-194 GLU 203 GLN 206 -0.37927
-195 LEU 204 GLN 206 -0.90948
-196 LEU 204 VAL 207 -0.35603
-197 ALA 205 VAL 207 -0.65278
-198 SER 208 LYS 210 -0.94277
-199 SER 208 LEU 211 -0.40261
-200 GLN 209 LEU 211 -0.88947
-201 GLN 209 MET 212 -0.36097
-202 LYS 210 MET 212 -1.14340
-203 LYS 210 GLU 213 -0.47049
-204 LEU 211 GLU 213 -1.30359
-205 LEU 211 ILE 214 -0.68837
-206 MET 212 ILE 214 -1.27542
-207 MET 212 ALA 215 -0.61973
-208 GLU 213 ALA 215 -1.07766
-Helix 1 121 135
-Helix 2 136 160
-Helix 3 173 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 94 100 115 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 95 101 116 110
- helix 122 136
- helix 137 161
- helix 174 191
- helix 194 209
- helix 210 216
- roznica 0.354591616814929 1
- roznica 0.354429470956778 1
- roznica 0.354277806480318 1
- roznica 0.354136393057873 1
- roznica 0.354005014456700 1
- roznica 0.353883471067266 1
- roznica 0.353771582214095 1
- roznica 0.353669188192179 1
- roznica 0.353576151970183 1
-Velocities reset to random values, time 6.00
-Momenta zeroed out, time 6.00
- roznica 0.353501607482644 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 GLY 19 ALA 61
- 54 VAL 20 LYS 59
- 55 VAL 20 ARG 60
- 56 THR 23 ILE 25
- 57 ALA 26 ASN 28
- 58 LYS 27 THR 29
- 59 THR 30 PRO 32
- 60 ILE 31 ILE 91
- 61 ILE 31 ASP 92
- 62 PRO 32 ASP 90
- 63 PRO 32 ILE 91
- 64 THR 33 PHE 89
- 65 THR 33 ASP 90
- 66 LYS 34 THR 88
- 67 LYS 34 PHE 89
- 68 HIS 35 VAL 87
- 69 HIS 35 THR 88
- 70 SER 36 GLU 86
- 71 SER 36 VAL 87
- 72 GLN 37 GLU 86
- 73 VAL 38 GLN 84
- 74 VAL 38 ASN 218
- 75 PHE 39 PRO 83
- 76 PHE 39 GLN 84
- 77 PHE 39 ASN 218
- 78 PHE 39 ARG 219
- 79 PHE 39 LEU 220
- 80 SER 40 ARG 80
- 81 SER 40 GLY 81
- 82 SER 40 MET 82
- 83 SER 40 PRO 83
- 84 SER 40 ARG 219
- 85 SER 40 LEU 220
- 86 THR 41 GLU 43
- 87 THR 41 ARG 80
- 88 THR 41 LEU 220
- 89 THR 41 LEU 221
- 90 ALA 42 ARG 80
- 91 GLU 43 ASN 45
- 92 GLU 43 PRO 79
- 93 ASP 44 GLN 46
- 94 ASP 44 PRO 77
- 95 ASP 44 ALA 78
- 96 ASP 44 PRO 79
- 97 ASN 45 SER 47
- 98 ASN 45 PRO 77
- 99 GLN 46 ALA 48
-100 SER 47 ASP 73
-101 SER 47 GLY 74
-102 ALA 48 ASN 71
-103 ALA 48 LEU 72
-104 ALA 48 ASP 73
-105 ALA 48 THR 223
-106 VAL 49 PHE 70
-107 VAL 49 ASN 71
-108 VAL 49 LEU 222
-109 VAL 49 THR 223
-110 SER 50 GLN 69
-111 SER 50 PHE 70
-112 SER 50 ASN 71
-113 ILE 51 GLY 68
-114 ILE 51 GLN 69
-115 ILE 51 PHE 70
-116 HIS 52 SER 66
-117 HIS 52 LEU 67
-118 HIS 52 GLY 68
-119 HIS 52 GLN 69
-120 VAL 53 LYS 65
-121 VAL 53 SER 66
-122 VAL 53 LEU 67
-123 LEU 54 ASN 64
-124 LEU 54 LYS 65
-125 LEU 54 SER 66
-126 GLN 55 ASN 64
-127 GLY 56 ARG 58
-128 GLU 57 LYS 59
-129 ARG 58 ARG 60
-130 LYS 59 ALA 61
-131 ARG 60 ALA 62
-132 ARG 60 ASP 63
-133 ALA 61 ASP 63
-134 ALA 62 ASN 64
-135 LYS 65 LEU 67
-136 SER 66 GLY 68
-137 ILE 75 PRO 77
-138 ALA 78 ARG 80
-139 PRO 79 GLY 81
-140 ARG 80 MET 82
-141 GLY 81 PRO 83
-142 ILE 85 ALA 101
-143 ILE 85 LYS 102
-144 GLU 86 SER 100
-145 GLU 86 ALA 101
-146 VAL 87 VAL 99
-147 VAL 87 SER 100
-148 THR 88 HIS 98
-149 THR 88 VAL 99
-150 PHE 89 LEU 97
-151 PHE 89 HIS 98
-152 ASP 90 ILE 96
-153 ASP 90 LEU 97
-154 ILE 91 ALA 93
-155 ILE 91 ASP 94
-156 ILE 91 GLY 95
-157 ILE 91 ILE 96
-158 ILE 91 LEU 97
-159 ASP 92 ASP 94
-160 ASP 92 GLY 95
-161 ALA 93 GLY 95
-162 ASP 94 ILE 96
-163 GLY 95 LYS 115
-164 ILE 96 THR 113
-165 ILE 96 ILE 114
-166 ILE 96 LYS 115
-167 LEU 97 ILE 112
-168 LEU 97 THR 113
-169 HIS 98 LYS 111
-170 HIS 98 ILE 112
-171 HIS 98 THR 113
-172 VAL 99 GLN 110
-173 VAL 99 LYS 111
-174 SER 100 GLU 109
-175 SER 100 GLN 110
-176 ALA 101 LYS 108
-177 ALA 101 GLU 109
-178 LYS 102 LYS 104
-179 LYS 102 SER 106
-180 LYS 102 GLY 107
-181 LYS 102 LYS 108
-182 ASP 103 ASN 105
-183 ASP 103 SER 106
-184 LYS 104 SER 106
-185 ASN 105 GLY 107
-186 ILE 114 ALA 116
-187 LYS 115 SER 117
-188 ALA 116 SER 118
-189 LEU 120 GLU 122
-190 LEU 120 ASP 123
-191 LEU 120 GLU 124
-192 ASN 121 ASP 123
-193 ASN 121 GLU 124
-194 ASN 121 ILE 125
-195 GLU 122 GLU 124
-196 GLU 122 ILE 125
-197 ASP 123 ILE 125
-198 ASP 123 GLN 126
-199 ASP 123 LYS 127
-200 GLU 124 GLN 126
-201 GLU 124 LYS 127
-202 ILE 125 LYS 127
-203 ILE 125 MET 128
-204 GLN 126 MET 128
-205 GLN 126 VAL 129
-206 GLN 126 ARG 130
-207 LYS 127 VAL 129
-208 LYS 127 ARG 130
-209 LYS 127 ASP 131
-210 MET 128 ARG 130
-211 MET 128 ASP 131
-212 VAL 129 ASP 131
-213 VAL 129 ALA 132
-214 ARG 130 ALA 132
-215 ARG 130 GLU 133
-216 ASP 131 GLU 133
-217 ASP 131 ALA 134
-218 ASP 131 ASN 135
-219 ALA 132 ALA 134
-220 ALA 132 ASN 135
-221 GLU 133 ASN 135
-222 ALA 134 ALA 136
-223 ASN 135 GLU 137
-224 ASN 135 ALA 138
-225 ASN 135 ASP 139
-226 ALA 136 ALA 138
-227 ALA 136 ASP 139
-228 GLU 137 ASP 139
-229 GLU 137 ARG 140
-230 GLU 137 LYS 141
-231 ALA 138 ARG 140
-232 ALA 138 LYS 141
-233 ALA 138 PHE 142
-234 ASP 139 LYS 141
-235 ASP 139 PHE 142
-236 ASP 139 GLU 143
-237 ARG 140 PHE 142
-238 ARG 140 GLU 143
-239 LYS 141 GLU 143
-240 LYS 141 GLU 144
-241 PHE 142 GLU 144
-242 PHE 142 LEU 145
-243 GLU 143 LEU 145
-244 GLU 143 VAL 146
-245 GLU 144 VAL 146
-246 GLU 144 GLN 147
-247 LEU 145 GLN 147
-248 LEU 145 THR 148
-249 LEU 145 ARG 149
-250 VAL 146 THR 148
-251 VAL 146 ARG 149
-252 VAL 146 ASN 150
-253 GLN 147 ARG 149
-254 GLN 147 ASN 150
-255 THR 148 ASN 150
-256 THR 148 GLN 151
-257 ARG 149 GLN 151
-258 ARG 149 GLY 152
-259 ASN 150 GLY 152
-260 ASN 150 ASP 153
-261 GLN 151 ASP 153
-262 GLN 151 HIS 154
-263 GLN 151 LEU 155
-264 GLY 152 HIS 154
-265 GLY 152 LEU 155
-266 GLY 152 LEU 156
-267 ASP 153 LEU 155
-268 ASP 153 LEU 156
-269 ASP 153 HIS 157
-270 HIS 154 LEU 156
-271 HIS 154 HIS 157
-272 HIS 154 SER 158
-273 LEU 155 HIS 157
-274 LEU 155 SER 158
-275 LEU 155 THR 159
-276 LEU 156 SER 158
-277 LEU 156 THR 159
-278 HIS 157 THR 159
-279 HIS 157 ARG 160
-280 SER 158 ARG 160
-281 SER 158 LYS 161
-282 SER 158 GLN 162
-283 THR 159 LYS 161
-284 THR 159 GLN 162
-285 ARG 160 GLN 162
-286 ARG 160 VAL 163
-287 LYS 161 VAL 163
-288 LYS 161 GLU 164
-289 GLN 162 GLU 164
-290 GLN 162 GLU 165
-291 VAL 163 GLU 165
-292 VAL 163 ALA 166
-293 GLU 164 ALA 166
-294 GLU 165 GLY 167
-295 ALA 166 ASP 168
-296 ALA 166 LYS 169
-297 GLY 167 LYS 169
-298 ASP 168 LEU 170
-299 LEU 170 ALA 172
-300 LEU 170 ASP 173
-301 LEU 170 ASP 174
-302 PRO 171 ASP 173
-303 PRO 171 ASP 174
-304 PRO 171 LYS 175
-305 ALA 172 ASP 174
-306 ALA 172 LYS 175
-307 ASP 173 LYS 175
-308 ASP 173 THR 176
-309 ASP 174 THR 176
-310 ASP 174 ALA 177
-311 LYS 175 ALA 177
-312 LYS 175 ILE 178
-313 THR 176 ILE 178
-314 THR 176 GLU 179
-315 ALA 177 GLU 179
-316 ALA 177 SER 180
-317 ALA 177 ALA 181
-318 ILE 178 SER 180
-319 ILE 178 ALA 181
-320 ILE 178 LEU 182
-321 GLU 179 ALA 181
-322 GLU 179 LEU 182
-323 SER 180 LEU 182
-324 SER 180 THR 183
-325 ALA 181 THR 183
-326 ALA 181 ALA 184
-327 ALA 181 LEU 185
-328 LEU 182 ALA 184
-329 LEU 182 LEU 185
-330 THR 183 LEU 185
-331 THR 183 GLU 186
-332 ALA 184 GLU 186
-333 ALA 184 THR 187
-334 ALA 184 ALA 188
-335 LEU 185 THR 187
-336 LEU 185 ALA 188
-337 GLU 186 ALA 188
-338 GLU 186 LEU 189
-339 THR 187 LEU 189
-340 THR 187 LYS 190
-341 ALA 188 LYS 190
-342 LEU 189 GLY 191
-343 GLY 191 ASP 193
-344 GLU 192 LYS 194
-345 ASP 193 ALA 195
-346 ASP 193 ALA 196
-347 LYS 194 ALA 196
-348 LYS 194 ILE 197
-349 LYS 194 GLU 198
-350 ALA 195 ILE 197
-351 ALA 195 GLU 198
-352 ALA 195 ALA 199
-353 ALA 196 GLU 198
-354 ALA 196 ALA 199
-355 ALA 196 LYS 200
-356 ILE 197 ALA 199
-357 ILE 197 LYS 200
-358 GLU 198 LYS 200
-359 GLU 198 MET 201
-360 ALA 199 MET 201
-361 ALA 199 GLN 202
-362 LYS 200 GLN 202
-363 LYS 200 GLU 203
-364 MET 201 GLU 203
-365 MET 201 LEU 204
-366 MET 201 ALA 205
-367 GLN 202 LEU 204
-368 GLN 202 ALA 205
-369 GLU 203 ALA 205
-370 GLU 203 GLN 206
-371 LEU 204 GLN 206
-372 LEU 204 VAL 207
-373 ALA 205 VAL 207
-374 ALA 205 SER 208
-375 GLN 206 SER 208
-376 VAL 207 GLN 209
-377 SER 208 LYS 210
-378 SER 208 LEU 211
-379 GLN 209 LEU 211
-380 GLN 209 MET 212
-381 LYS 210 MET 212
-382 LYS 210 GLU 213
-383 LYS 210 ILE 214
-384 LEU 211 GLU 213
-385 LEU 211 ILE 214
-386 LEU 211 ALA 215
-387 MET 212 ILE 214
-388 MET 212 ALA 215
-389 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -210.557396686993
- VDW energy between peptide-group centers: -395.210520447350
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.55206
- 2 VAL 7 ASN 28 -0.57529
- 3 VAL 7 THR 29 -0.58187
- 4 PRO 9 LYS 27 -0.39469
- 5 LEU 10 ALA 26 -0.43632
- 6 LEU 10 GLN 55 -0.49680
- 7 LEU 10 GLY 56 -0.30574
- 8 SER 11 ILE 25 -0.75858
- 9 SER 11 GLN 55 -0.90855
- 10 LEU 12 THR 23 -0.49078
- 11 LEU 12 LEU 24 -0.39844
- 12 LEU 12 LEU 54 -0.68984
- 13 GLY 13 MET 21 -0.31182
- 14 GLY 13 THR 22 -0.40547
- 15 GLY 13 VAL 53 -0.58738
- 16 ILE 14 MET 21 -0.41658
- 17 GLU 15 GLY 19 -0.46515
- 18 GLU 15 VAL 20 -0.83704
- 19 THR 16 GLY 18 -1.23920
- 20 THR 16 LEU 221 -0.31943
- 21 GLY 19 ARG 60 -0.66266
- 22 VAL 20 LYS 59 -0.43096
- 23 VAL 20 ARG 60 -0.58784
- 24 ALA 26 ASN 28 -0.50534
- 25 PRO 32 ILE 91 -0.38941
- 26 THR 33 ASP 90 -0.48263
- 27 LYS 34 THR 88 -0.33195
- 28 LYS 34 PHE 89 -0.47780
- 29 HIS 35 THR 88 -0.46717
- 30 SER 36 VAL 87 -0.39909
- 31 PHE 39 ARG 219 -0.79179
- 32 SER 40 LEU 220 -0.32198
- 33 THR 41 LEU 220 -0.32432
- 34 GLU 43 ASN 45 -0.79735
- 35 GLU 43 PRO 79 -0.45274
- 36 SER 47 ASP 73 -0.35332
- 37 SER 47 GLY 74 -0.36682
- 38 ALA 48 LEU 72 -0.44041
- 39 VAL 49 THR 223 -0.78511
- 40 SER 50 PHE 70 -0.76522
- 41 ILE 51 GLN 69 -0.95944
- 42 HIS 52 GLY 68 -0.59996
- 43 VAL 53 SER 66 -0.83279
- 44 LEU 54 ASN 64 -0.32481
- 45 LEU 54 LYS 65 -0.54025
- 46 GLN 55 ASN 64 -0.31297
- 47 ARG 60 ALA 62 -0.93269
- 48 ALA 61 ASP 63 -0.85209
- 49 ILE 85 ALA 101 -0.48912
- 50 ILE 85 LYS 102 -0.30349
- 51 GLU 86 ALA 101 -0.31553
- 52 PHE 89 HIS 98 -0.42439
- 53 ASP 90 LEU 97 -0.66305
- 54 ILE 91 GLY 95 -0.46802
- 55 ILE 91 ILE 96 -0.43280
- 56 ASP 92 ASP 94 -0.87015
- 57 GLY 95 LYS 115 -0.30249
- 58 ILE 96 ILE 114 -0.33820
- 59 LEU 97 THR 113 -0.55295
- 60 HIS 98 ILE 112 -0.58352
- 61 VAL 99 LYS 111 -0.44942
- 62 SER 100 GLU 109 -0.36972
- 63 SER 100 GLN 110 -0.49642
- 64 ALA 101 LYS 108 -0.31791
- 65 LYS 102 GLY 107 -0.50138
- 66 ASP 103 ASN 105 -0.69798
- 67 LYS 115 SER 117 -0.88760
- 68 LEU 120 GLU 124 -0.41240
- 69 ASN 121 ASP 123 -0.99378
- 70 ASN 121 GLU 124 -0.51245
- 71 GLU 122 GLU 124 -1.18742
- 72 GLU 122 ILE 125 -0.52267
- 73 ASP 123 ILE 125 -1.24778
- 74 ASP 123 GLN 126 -0.54946
- 75 GLU 124 GLN 126 -1.65543
- 76 GLU 124 LYS 127 -0.68957
- 77 ILE 125 LYS 127 -1.34785
- 78 ILE 125 MET 128 -0.39635
- 79 GLN 126 MET 128 -1.07744
- 80 GLN 126 VAL 129 -0.57743
- 81 LYS 127 VAL 129 -1.44731
- 82 LYS 127 ARG 130 -0.48052
- 83 MET 128 ARG 130 -0.75266
- 84 MET 128 ASP 131 -0.41009
- 85 VAL 129 ASP 131 -1.02941
- 86 VAL 129 ALA 132 -0.30707
- 87 ARG 130 ALA 132 -0.66092
- 88 ARG 130 GLU 133 -0.33794
- 89 ASP 131 GLU 133 -1.44214
- 90 ASP 131 ALA 134 -0.43204
- 91 ALA 132 ALA 134 -0.85292
- 92 ALA 132 ASN 135 -0.46692
- 93 GLU 133 ASN 135 -1.09495
- 94 ASN 135 GLU 137 -1.41673
- 95 ASN 135 ALA 138 -0.55816
- 96 ALA 136 ALA 138 -1.07773
- 97 ALA 136 ASP 139 -0.51774
- 98 GLU 137 ASP 139 -1.48635
- 99 GLU 137 ARG 140 -0.57393
-100 ALA 138 ARG 140 -1.32321
-101 ALA 138 LYS 141 -0.60700
-102 ASP 139 LYS 141 -1.22727
-103 ASP 139 PHE 142 -0.47823
-104 ARG 140 PHE 142 -0.86564
-105 ARG 140 GLU 143 -0.50862
-106 LYS 141 GLU 143 -1.49554
-107 LYS 141 GLU 144 -0.40892
-108 PHE 142 GLU 144 -0.83714
-109 PHE 142 LEU 145 -0.36194
-110 GLU 143 LEU 145 -1.24227
-111 GLU 143 VAL 146 -0.37926
-112 GLU 144 VAL 146 -0.79049
-113 GLU 144 GLN 147 -0.34361
-114 LEU 145 GLN 147 -1.00718
-115 LEU 145 THR 148 -0.40569
-116 VAL 146 THR 148 -0.78999
-117 VAL 146 ARG 149 -0.49285
-118 GLN 147 ARG 149 -1.25386
-119 GLN 147 ASN 150 -0.45405
-120 THR 148 ASN 150 -0.89410
-121 THR 148 GLN 151 -0.34163
-122 ARG 149 GLN 151 -1.32209
-123 ARG 149 GLY 152 -0.44482
-124 ASN 150 GLY 152 -1.03532
-125 ASN 150 ASP 153 -0.36182
-126 GLN 151 ASP 153 -1.18567
-127 GLN 151 HIS 154 -0.57168
-128 GLY 152 HIS 154 -1.74113
-129 GLY 152 LEU 155 -0.76003
-130 ASP 153 LEU 155 -1.31176
-131 ASP 153 LEU 156 -0.57798
-132 HIS 154 LEU 156 -1.09203
-133 HIS 154 HIS 157 -0.57331
-134 LEU 155 HIS 157 -1.03949
-135 LEU 155 SER 158 -0.50980
-136 LEU 156 SER 158 -0.91147
-137 LEU 156 THR 159 -0.48118
-138 HIS 157 THR 159 -0.96369
-139 SER 158 ARG 160 -0.60645
-140 SER 158 LYS 161 -0.39720
-141 THR 159 LYS 161 -1.26517
-142 THR 159 GLN 162 -0.33046
-143 ARG 160 GLN 162 -0.55615
-144 LYS 161 VAL 163 -1.25247
-145 LYS 161 GLU 164 -0.43603
-146 GLN 162 GLU 164 -1.01979
-147 GLN 162 GLU 165 -0.41375
-148 VAL 163 GLU 165 -1.31494
-149 VAL 163 ALA 166 -0.45688
-150 GLU 164 ALA 166 -1.07064
-151 ALA 166 ASP 168 -0.98003
-152 ALA 166 LYS 169 -0.48609
-153 GLY 167 LYS 169 -0.69068
-154 PRO 171 ASP 173 -1.20491
-155 PRO 171 ASP 174 -0.62797
-156 ALA 172 ASP 174 -1.36287
-157 ALA 172 LYS 175 -0.46618
-158 ASP 173 LYS 175 -0.87065
-159 ASP 174 THR 176 -0.78492
-160 ASP 174 ALA 177 -0.32635
-161 LYS 175 ALA 177 -0.90571
-162 LYS 175 ILE 178 -0.42295
-163 THR 176 ILE 178 -1.01611
-164 THR 176 GLU 179 -0.38519
-165 ALA 177 GLU 179 -0.93842
-166 ALA 177 SER 180 -0.49372
-167 ILE 178 SER 180 -1.30072
-168 ILE 178 ALA 181 -0.60180
-169 GLU 179 ALA 181 -1.09039
-170 GLU 179 LEU 182 -0.44339
-171 SER 180 LEU 182 -1.03917
-172 SER 180 THR 183 -0.44700
-173 ALA 181 THR 183 -1.14357
-174 ALA 181 ALA 184 -0.50578
-175 LEU 182 ALA 184 -1.17726
-176 LEU 182 LEU 185 -0.50569
-177 THR 183 LEU 185 -1.15862
-178 THR 183 GLU 186 -0.44554
-179 ALA 184 GLU 186 -1.13826
-180 ALA 184 THR 187 -0.58838
-181 LEU 185 THR 187 -1.41008
-182 LEU 185 ALA 188 -0.59952
-183 GLU 186 ALA 188 -1.15035
-184 GLU 186 LEU 189 -0.36720
-185 THR 187 LEU 189 -1.04210
-186 ALA 188 LYS 190 -0.69091
-187 ASP 193 ALA 195 -1.05127
-188 ASP 193 ALA 196 -0.41674
-189 LYS 194 ALA 196 -1.17475
-190 LYS 194 ILE 197 -0.57286
-191 ALA 195 ILE 197 -1.32754
-192 ALA 195 GLU 198 -0.78794
-193 ALA 196 GLU 198 -1.36452
-194 ALA 196 ALA 199 -0.46312
-195 ILE 197 ALA 199 -0.88102
-196 ILE 197 LYS 200 -0.45698
-197 GLU 198 LYS 200 -1.15092
-198 GLU 198 MET 201 -0.39032
-199 ALA 199 MET 201 -0.86516
-200 ALA 199 GLN 202 -0.40032
-201 LYS 200 GLN 202 -1.61058
-202 LYS 200 GLU 203 -0.54497
-203 MET 201 GLU 203 -1.22307
-204 MET 201 LEU 204 -0.55725
-205 GLN 202 LEU 204 -1.62729
-206 GLN 202 ALA 205 -0.74335
-207 GLU 203 ALA 205 -1.32931
-208 GLU 203 GLN 206 -0.37893
-209 LEU 204 GLN 206 -0.91205
-210 LEU 204 VAL 207 -0.35213
-211 ALA 205 VAL 207 -0.64627
-212 SER 208 LYS 210 -0.94990
-213 SER 208 LEU 211 -0.40887
-214 GLN 209 LEU 211 -0.89773
-215 GLN 209 MET 212 -0.36296
-216 LYS 210 MET 212 -1.13523
-217 LYS 210 GLU 213 -0.47105
-218 LEU 211 GLU 213 -1.31018
-219 LEU 211 ILE 214 -0.69448
-220 MET 212 ILE 214 -1.27761
-221 MET 212 ALA 215 -0.62263
-222 GLU 213 ALA 215 -1.08090
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.55206
- 2 VAL 7 THR 29 -0.58187
- 3 PRO 9 LYS 27 -0.39469
- 4 LEU 10 ALA 26 -0.43632
- 5 LEU 10 GLY 56 -0.30574
- 6 SER 11 ILE 25 -0.75858
- 7 SER 11 GLN 55 -0.90855
- 8 LEU 12 THR 23 -0.49078
- 9 LEU 12 LEU 54 -0.68984
- 10 GLY 13 THR 22 -0.40547
- 11 GLY 13 VAL 53 -0.58738
- 12 ILE 14 MET 21 -0.41658
- 13 GLU 15 VAL 20 -0.83704
- 14 THR 16 GLY 18 -1.23920
- 15 THR 16 LEU 221 -0.31943
- 16 GLY 19 ARG 60 -0.66266
- 17 VAL 20 LYS 59 -0.43096
- 18 ALA 26 ASN 28 -0.50534
- 19 PRO 32 ILE 91 -0.38941
- 20 THR 33 ASP 90 -0.48263
- 21 LYS 34 PHE 89 -0.47780
- 22 HIS 35 THR 88 -0.46717
- 23 SER 36 VAL 87 -0.39909
- 24 PHE 39 ARG 219 -0.79179
- 25 THR 41 LEU 220 -0.32432
- 26 GLU 43 ASN 45 -0.79735
- 27 GLU 43 PRO 79 -0.45274
- 28 SER 47 GLY 74 -0.36682
- 29 ALA 48 LEU 72 -0.44041
- 30 VAL 49 THR 223 -0.78511
- 31 SER 50 PHE 70 -0.76522
- 32 ILE 51 GLN 69 -0.95944
- 33 HIS 52 GLY 68 -0.59996
- 34 VAL 53 SER 66 -0.83279
- 35 LEU 54 LYS 65 -0.54025
- 36 GLN 55 ASN 64 -0.31297
- 37 ARG 60 ALA 62 -0.93269
- 38 ALA 61 ASP 63 -0.85209
- 39 ILE 85 ALA 101 -0.48912
- 40 PHE 89 HIS 98 -0.42439
- 41 ASP 90 LEU 97 -0.66305
- 42 ILE 91 GLY 95 -0.46802
- 43 ASP 92 ASP 94 -0.87015
- 44 GLY 95 LYS 115 -0.30249
- 45 ILE 96 ILE 114 -0.33820
- 46 LEU 97 THR 113 -0.55295
- 47 HIS 98 ILE 112 -0.58352
- 48 VAL 99 LYS 111 -0.44942
- 49 SER 100 GLN 110 -0.49642
- 50 ALA 101 LYS 108 -0.31791
- 51 LYS 102 GLY 107 -0.50138
- 52 ASP 103 ASN 105 -0.69798
- 53 LYS 115 SER 117 -0.88760
- 54 LEU 120 GLU 124 -0.41240
- 55 ASN 121 ASP 123 -0.99378
- 56 ASN 121 GLU 124 -0.51245
- 57 GLU 122 GLU 124 -1.18742
- 58 GLU 122 ILE 125 -0.52267
- 59 ASP 123 ILE 125 -1.24778
- 60 ASP 123 GLN 126 -0.54946
- 61 GLU 124 GLN 126 -1.65543
- 62 GLU 124 LYS 127 -0.68957
- 63 ILE 125 LYS 127 -1.34785
- 64 ILE 125 MET 128 -0.39635
- 65 GLN 126 MET 128 -1.07744
- 66 GLN 126 VAL 129 -0.57743
- 67 LYS 127 VAL 129 -1.44731
- 68 LYS 127 ARG 130 -0.48052
- 69 MET 128 ARG 130 -0.75266
- 70 MET 128 ASP 131 -0.41009
- 71 VAL 129 ASP 131 -1.02941
- 72 VAL 129 ALA 132 -0.30707
- 73 ARG 130 ALA 132 -0.66092
- 74 ARG 130 GLU 133 -0.33794
- 75 ASP 131 GLU 133 -1.44214
- 76 ASP 131 ALA 134 -0.43204
- 77 ALA 132 ALA 134 -0.85292
- 78 ALA 132 ASN 135 -0.46692
- 79 GLU 133 ASN 135 -1.09495
- 80 ASN 135 GLU 137 -1.41673
- 81 ASN 135 ALA 138 -0.55816
- 82 ALA 136 ALA 138 -1.07773
- 83 ALA 136 ASP 139 -0.51774
- 84 GLU 137 ASP 139 -1.48635
- 85 GLU 137 ARG 140 -0.57393
- 86 ALA 138 ARG 140 -1.32321
- 87 ALA 138 LYS 141 -0.60700
- 88 ASP 139 LYS 141 -1.22727
- 89 ASP 139 PHE 142 -0.47823
- 90 ARG 140 PHE 142 -0.86564
- 91 ARG 140 GLU 143 -0.50862
- 92 LYS 141 GLU 143 -1.49554
- 93 LYS 141 GLU 144 -0.40892
- 94 PHE 142 GLU 144 -0.83714
- 95 PHE 142 LEU 145 -0.36194
- 96 GLU 143 LEU 145 -1.24227
- 97 GLU 143 VAL 146 -0.37926
- 98 GLU 144 VAL 146 -0.79049
- 99 GLU 144 GLN 147 -0.34361
-100 LEU 145 GLN 147 -1.00718
-101 LEU 145 THR 148 -0.40569
-102 VAL 146 THR 148 -0.78999
-103 VAL 146 ARG 149 -0.49285
-104 GLN 147 ARG 149 -1.25386
-105 GLN 147 ASN 150 -0.45405
-106 THR 148 ASN 150 -0.89410
-107 THR 148 GLN 151 -0.34163
-108 ARG 149 GLN 151 -1.32209
-109 ARG 149 GLY 152 -0.44482
-110 ASN 150 GLY 152 -1.03532
-111 ASN 150 ASP 153 -0.36182
-112 GLN 151 ASP 153 -1.18567
-113 GLN 151 HIS 154 -0.57168
-114 GLY 152 HIS 154 -1.74113
-115 GLY 152 LEU 155 -0.76003
-116 ASP 153 LEU 155 -1.31176
-117 ASP 153 LEU 156 -0.57798
-118 HIS 154 LEU 156 -1.09203
-119 HIS 154 HIS 157 -0.57331
-120 LEU 155 HIS 157 -1.03949
-121 LEU 155 SER 158 -0.50980
-122 LEU 156 SER 158 -0.91147
-123 LEU 156 THR 159 -0.48118
-124 HIS 157 THR 159 -0.96369
-125 SER 158 ARG 160 -0.60645
-126 SER 158 LYS 161 -0.39720
-127 THR 159 LYS 161 -1.26517
-128 THR 159 GLN 162 -0.33046
-129 ARG 160 GLN 162 -0.55615
-130 LYS 161 VAL 163 -1.25247
-131 LYS 161 GLU 164 -0.43603
-132 GLN 162 GLU 164 -1.01979
-133 GLN 162 GLU 165 -0.41375
-134 VAL 163 GLU 165 -1.31494
-135 VAL 163 ALA 166 -0.45688
-136 GLU 164 ALA 166 -1.07064
-137 ALA 166 ASP 168 -0.98003
-138 ALA 166 LYS 169 -0.48609
-139 GLY 167 LYS 169 -0.69068
-140 PRO 171 ASP 173 -1.20491
-141 PRO 171 ASP 174 -0.62797
-142 ALA 172 ASP 174 -1.36287
-143 ALA 172 LYS 175 -0.46618
-144 ASP 173 LYS 175 -0.87065
-145 ASP 174 THR 176 -0.78492
-146 ASP 174 ALA 177 -0.32635
-147 LYS 175 ALA 177 -0.90571
-148 LYS 175 ILE 178 -0.42295
-149 THR 176 ILE 178 -1.01611
-150 THR 176 GLU 179 -0.38519
-151 ALA 177 GLU 179 -0.93842
-152 ALA 177 SER 180 -0.49372
-153 ILE 178 SER 180 -1.30072
-154 ILE 178 ALA 181 -0.60180
-155 GLU 179 ALA 181 -1.09039
-156 GLU 179 LEU 182 -0.44339
-157 SER 180 LEU 182 -1.03917
-158 SER 180 THR 183 -0.44700
-159 ALA 181 THR 183 -1.14357
-160 ALA 181 ALA 184 -0.50578
-161 LEU 182 ALA 184 -1.17726
-162 LEU 182 LEU 185 -0.50569
-163 THR 183 LEU 185 -1.15862
-164 THR 183 GLU 186 -0.44554
-165 ALA 184 GLU 186 -1.13826
-166 ALA 184 THR 187 -0.58838
-167 LEU 185 THR 187 -1.41008
-168 LEU 185 ALA 188 -0.59952
-169 GLU 186 ALA 188 -1.15035
-170 GLU 186 LEU 189 -0.36720
-171 THR 187 LEU 189 -1.04210
-172 ALA 188 LYS 190 -0.69091
-173 ASP 193 ALA 195 -1.05127
-174 ASP 193 ALA 196 -0.41674
-175 LYS 194 ALA 196 -1.17475
-176 LYS 194 ILE 197 -0.57286
-177 ALA 195 ILE 197 -1.32754
-178 ALA 195 GLU 198 -0.78794
-179 ALA 196 GLU 198 -1.36452
-180 ALA 196 ALA 199 -0.46312
-181 ILE 197 ALA 199 -0.88102
-182 ILE 197 LYS 200 -0.45698
-183 GLU 198 LYS 200 -1.15092
-184 GLU 198 MET 201 -0.39032
-185 ALA 199 MET 201 -0.86516
-186 ALA 199 GLN 202 -0.40032
-187 LYS 200 GLN 202 -1.61058
-188 LYS 200 GLU 203 -0.54497
-189 MET 201 GLU 203 -1.22307
-190 MET 201 LEU 204 -0.55725
-191 GLN 202 LEU 204 -1.62729
-192 GLN 202 ALA 205 -0.74335
-193 GLU 203 ALA 205 -1.32931
-194 GLU 203 GLN 206 -0.37893
-195 LEU 204 GLN 206 -0.91205
-196 LEU 204 VAL 207 -0.35213
-197 ALA 205 VAL 207 -0.64627
-198 SER 208 LYS 210 -0.94990
-199 SER 208 LEU 211 -0.40887
-200 GLN 209 LEU 211 -0.89773
-201 GLN 209 MET 212 -0.36296
-202 LYS 210 MET 212 -1.13523
-203 LYS 210 GLU 213 -0.47105
-204 LEU 211 GLU 213 -1.31018
-205 LEU 211 ILE 214 -0.69448
-206 MET 212 ILE 214 -1.27761
-207 MET 212 ALA 215 -0.62263
-208 GLU 213 ALA 215 -1.08090
-Helix 1 121 135
-Helix 2 136 160
-Helix 3 173 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 94 100 115 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 95 101 116 110
- helix 122 136
- helix 137 161
- helix 174 191
- helix 194 209
- helix 210 216
- roznica 0.353519063825975 1
- roznica 0.353545117303828 1
- roznica 0.353579823071480 1
- roznica 0.353623253014947 1
- roznica 0.353675493845378 1
- roznica 0.353736645271160 1
- roznica 0.353806818225776 1
- roznica 0.353886133107360 1
- roznica 0.353974717950535 1
- roznica 0.354072706509334 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 GLY 19 ALA 61
- 54 VAL 20 LYS 59
- 55 VAL 20 ARG 60
- 56 THR 23 ILE 25
- 57 ALA 26 ASN 28
- 58 LYS 27 THR 29
- 59 THR 30 PRO 32
- 60 ILE 31 ILE 91
- 61 ILE 31 ASP 92
- 62 PRO 32 ASP 90
- 63 PRO 32 ILE 91
- 64 THR 33 PHE 89
- 65 THR 33 ASP 90
- 66 LYS 34 THR 88
- 67 LYS 34 PHE 89
- 68 HIS 35 VAL 87
- 69 HIS 35 THR 88
- 70 SER 36 GLU 86
- 71 SER 36 VAL 87
- 72 GLN 37 GLU 86
- 73 VAL 38 GLN 84
- 74 VAL 38 ASN 218
- 75 PHE 39 PRO 83
- 76 PHE 39 GLN 84
- 77 PHE 39 ASN 218
- 78 PHE 39 ARG 219
- 79 PHE 39 LEU 220
- 80 SER 40 ARG 80
- 81 SER 40 GLY 81
- 82 SER 40 MET 82
- 83 SER 40 PRO 83
- 84 SER 40 ARG 219
- 85 SER 40 LEU 220
- 86 THR 41 GLU 43
- 87 THR 41 ARG 80
- 88 THR 41 LEU 220
- 89 THR 41 LEU 221
- 90 ALA 42 ARG 80
- 91 GLU 43 ASN 45
- 92 GLU 43 PRO 79
- 93 ASP 44 GLN 46
- 94 ASP 44 PRO 77
- 95 ASP 44 ALA 78
- 96 ASP 44 PRO 79
- 97 ASN 45 SER 47
- 98 ASN 45 PRO 77
- 99 GLN 46 ALA 48
-100 SER 47 ASP 73
-101 SER 47 GLY 74
-102 ALA 48 ASN 71
-103 ALA 48 LEU 72
-104 ALA 48 ASP 73
-105 ALA 48 THR 223
-106 VAL 49 PHE 70
-107 VAL 49 ASN 71
-108 VAL 49 LEU 222
-109 VAL 49 THR 223
-110 SER 50 GLN 69
-111 SER 50 PHE 70
-112 SER 50 ASN 71
-113 ILE 51 GLY 68
-114 ILE 51 GLN 69
-115 ILE 51 PHE 70
-116 HIS 52 SER 66
-117 HIS 52 LEU 67
-118 HIS 52 GLY 68
-119 HIS 52 GLN 69
-120 VAL 53 LYS 65
-121 VAL 53 SER 66
-122 VAL 53 LEU 67
-123 LEU 54 ASN 64
-124 LEU 54 LYS 65
-125 LEU 54 SER 66
-126 GLN 55 ASN 64
-127 GLY 56 ARG 58
-128 GLU 57 LYS 59
-129 ARG 58 ARG 60
-130 LYS 59 ALA 61
-131 ARG 60 ALA 62
-132 ARG 60 ASP 63
-133 ALA 61 ASP 63
-134 ALA 62 ASN 64
-135 LYS 65 LEU 67
-136 SER 66 GLY 68
-137 ILE 75 PRO 77
-138 ALA 78 ARG 80
-139 PRO 79 GLY 81
-140 ARG 80 MET 82
-141 GLY 81 PRO 83
-142 ILE 85 ALA 101
-143 ILE 85 LYS 102
-144 GLU 86 SER 100
-145 GLU 86 ALA 101
-146 VAL 87 VAL 99
-147 VAL 87 SER 100
-148 THR 88 HIS 98
-149 THR 88 VAL 99
-150 PHE 89 LEU 97
-151 PHE 89 HIS 98
-152 ASP 90 ILE 96
-153 ASP 90 LEU 97
-154 ILE 91 ALA 93
-155 ILE 91 ASP 94
-156 ILE 91 GLY 95
-157 ILE 91 ILE 96
-158 ILE 91 LEU 97
-159 ASP 92 ASP 94
-160 ASP 92 GLY 95
-161 ALA 93 GLY 95
-162 ASP 94 ILE 96
-163 GLY 95 LYS 115
-164 ILE 96 THR 113
-165 ILE 96 ILE 114
-166 ILE 96 LYS 115
-167 LEU 97 ILE 112
-168 LEU 97 THR 113
-169 HIS 98 LYS 111
-170 HIS 98 ILE 112
-171 HIS 98 THR 113
-172 VAL 99 GLN 110
-173 VAL 99 LYS 111
-174 SER 100 GLU 109
-175 SER 100 GLN 110
-176 ALA 101 LYS 108
-177 ALA 101 GLU 109
-178 LYS 102 LYS 104
-179 LYS 102 SER 106
-180 LYS 102 GLY 107
-181 LYS 102 LYS 108
-182 ASP 103 ASN 105
-183 ASP 103 SER 106
-184 LYS 104 SER 106
-185 ASN 105 GLY 107
-186 ILE 114 ALA 116
-187 LYS 115 SER 117
-188 ALA 116 SER 118
-189 LEU 120 GLU 122
-190 LEU 120 ASP 123
-191 LEU 120 GLU 124
-192 ASN 121 ASP 123
-193 ASN 121 GLU 124
-194 ASN 121 ILE 125
-195 GLU 122 GLU 124
-196 GLU 122 ILE 125
-197 ASP 123 ILE 125
-198 ASP 123 GLN 126
-199 ASP 123 LYS 127
-200 GLU 124 GLN 126
-201 GLU 124 LYS 127
-202 ILE 125 LYS 127
-203 ILE 125 MET 128
-204 GLN 126 MET 128
-205 GLN 126 VAL 129
-206 GLN 126 ARG 130
-207 LYS 127 VAL 129
-208 LYS 127 ARG 130
-209 LYS 127 ASP 131
-210 MET 128 ARG 130
-211 MET 128 ASP 131
-212 VAL 129 ASP 131
-213 VAL 129 ALA 132
-214 ARG 130 ALA 132
-215 ARG 130 GLU 133
-216 ASP 131 GLU 133
-217 ASP 131 ALA 134
-218 ASP 131 ASN 135
-219 ALA 132 ALA 134
-220 ALA 132 ASN 135
-221 GLU 133 ASN 135
-222 ALA 134 ALA 136
-223 ASN 135 GLU 137
-224 ASN 135 ALA 138
-225 ASN 135 ASP 139
-226 ALA 136 ALA 138
-227 ALA 136 ASP 139
-228 GLU 137 ASP 139
-229 GLU 137 ARG 140
-230 GLU 137 LYS 141
-231 ALA 138 ARG 140
-232 ALA 138 LYS 141
-233 ALA 138 PHE 142
-234 ASP 139 LYS 141
-235 ASP 139 PHE 142
-236 ASP 139 GLU 143
-237 ARG 140 PHE 142
-238 ARG 140 GLU 143
-239 LYS 141 GLU 143
-240 LYS 141 GLU 144
-241 PHE 142 GLU 144
-242 PHE 142 LEU 145
-243 GLU 143 LEU 145
-244 GLU 143 VAL 146
-245 GLU 144 VAL 146
-246 GLU 144 GLN 147
-247 LEU 145 GLN 147
-248 LEU 145 THR 148
-249 LEU 145 ARG 149
-250 VAL 146 THR 148
-251 VAL 146 ARG 149
-252 VAL 146 ASN 150
-253 GLN 147 ARG 149
-254 GLN 147 ASN 150
-255 THR 148 ASN 150
-256 THR 148 GLN 151
-257 ARG 149 GLN 151
-258 ARG 149 GLY 152
-259 ASN 150 GLY 152
-260 ASN 150 ASP 153
-261 GLN 151 ASP 153
-262 GLN 151 HIS 154
-263 GLN 151 LEU 155
-264 GLY 152 HIS 154
-265 GLY 152 LEU 155
-266 GLY 152 LEU 156
-267 ASP 153 LEU 155
-268 ASP 153 LEU 156
-269 ASP 153 HIS 157
-270 HIS 154 LEU 156
-271 HIS 154 HIS 157
-272 HIS 154 SER 158
-273 LEU 155 HIS 157
-274 LEU 155 SER 158
-275 LEU 155 THR 159
-276 LEU 156 SER 158
-277 LEU 156 THR 159
-278 HIS 157 THR 159
-279 HIS 157 ARG 160
-280 SER 158 ARG 160
-281 SER 158 LYS 161
-282 SER 158 GLN 162
-283 THR 159 LYS 161
-284 THR 159 GLN 162
-285 ARG 160 GLN 162
-286 ARG 160 VAL 163
-287 LYS 161 VAL 163
-288 LYS 161 GLU 164
-289 GLN 162 GLU 164
-290 GLN 162 GLU 165
-291 VAL 163 GLU 165
-292 VAL 163 ALA 166
-293 GLU 164 ALA 166
-294 GLU 165 GLY 167
-295 ALA 166 ASP 168
-296 ALA 166 LYS 169
-297 GLY 167 LYS 169
-298 ASP 168 LEU 170
-299 LEU 170 ALA 172
-300 LEU 170 ASP 173
-301 LEU 170 ASP 174
-302 PRO 171 ASP 173
-303 PRO 171 ASP 174
-304 PRO 171 LYS 175
-305 ALA 172 ASP 174
-306 ALA 172 LYS 175
-307 ASP 173 LYS 175
-308 ASP 173 THR 176
-309 ASP 174 THR 176
-310 ASP 174 ALA 177
-311 LYS 175 ALA 177
-312 LYS 175 ILE 178
-313 THR 176 ILE 178
-314 THR 176 GLU 179
-315 ALA 177 GLU 179
-316 ALA 177 SER 180
-317 ALA 177 ALA 181
-318 ILE 178 SER 180
-319 ILE 178 ALA 181
-320 ILE 178 LEU 182
-321 GLU 179 ALA 181
-322 GLU 179 LEU 182
-323 SER 180 LEU 182
-324 SER 180 THR 183
-325 ALA 181 THR 183
-326 ALA 181 ALA 184
-327 ALA 181 LEU 185
-328 LEU 182 ALA 184
-329 LEU 182 LEU 185
-330 THR 183 LEU 185
-331 THR 183 GLU 186
-332 ALA 184 GLU 186
-333 ALA 184 THR 187
-334 ALA 184 ALA 188
-335 LEU 185 THR 187
-336 LEU 185 ALA 188
-337 GLU 186 ALA 188
-338 GLU 186 LEU 189
-339 THR 187 LEU 189
-340 THR 187 LYS 190
-341 ALA 188 LYS 190
-342 LEU 189 GLY 191
-343 GLY 191 ASP 193
-344 GLU 192 LYS 194
-345 ASP 193 ALA 195
-346 ASP 193 ALA 196
-347 LYS 194 ALA 196
-348 LYS 194 ILE 197
-349 LYS 194 GLU 198
-350 ALA 195 ILE 197
-351 ALA 195 GLU 198
-352 ALA 195 ALA 199
-353 ALA 196 GLU 198
-354 ALA 196 ALA 199
-355 ALA 196 LYS 200
-356 ILE 197 ALA 199
-357 ILE 197 LYS 200
-358 GLU 198 LYS 200
-359 GLU 198 MET 201
-360 ALA 199 MET 201
-361 ALA 199 GLN 202
-362 LYS 200 GLN 202
-363 LYS 200 GLU 203
-364 MET 201 GLU 203
-365 MET 201 LEU 204
-366 MET 201 ALA 205
-367 GLN 202 LEU 204
-368 GLN 202 ALA 205
-369 GLU 203 ALA 205
-370 GLU 203 GLN 206
-371 LEU 204 GLN 206
-372 LEU 204 VAL 207
-373 ALA 205 VAL 207
-374 ALA 205 SER 208
-375 GLN 206 SER 208
-376 VAL 207 GLN 209
-377 SER 208 LYS 210
-378 SER 208 LEU 211
-379 GLN 209 LEU 211
-380 GLN 209 MET 212
-381 LYS 210 MET 212
-382 LYS 210 GLU 213
-383 LYS 210 ILE 214
-384 LEU 211 GLU 213
-385 LEU 211 ILE 214
-386 LEU 211 ALA 215
-387 MET 212 ILE 214
-388 MET 212 ALA 215
-389 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -210.680432696216
- VDW energy between peptide-group centers: -394.900677640754
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.55005
- 2 VAL 7 ASN 28 -0.57672
- 3 VAL 7 THR 29 -0.58611
- 4 PRO 9 LYS 27 -0.39203
- 5 LEU 10 ALA 26 -0.43285
- 6 LEU 10 GLN 55 -0.50059
- 7 LEU 10 GLY 56 -0.30590
- 8 SER 11 ILE 25 -0.75690
- 9 SER 11 GLN 55 -0.90220
- 10 LEU 12 THR 23 -0.49165
- 11 LEU 12 LEU 24 -0.39909
- 12 LEU 12 LEU 54 -0.68919
- 13 GLY 13 MET 21 -0.31182
- 14 GLY 13 THR 22 -0.40441
- 15 GLY 13 VAL 53 -0.58460
- 16 ILE 14 MET 21 -0.41608
- 17 GLU 15 GLY 19 -0.46605
- 18 GLU 15 VAL 20 -0.83857
- 19 THR 16 GLY 18 -1.25085
- 20 THR 16 LEU 221 -0.31662
- 21 GLY 19 ARG 60 -0.66170
- 22 VAL 20 LYS 59 -0.43248
- 23 VAL 20 ARG 60 -0.59150
- 24 ALA 26 ASN 28 -0.50475
- 25 PRO 32 ILE 91 -0.38758
- 26 THR 33 ASP 90 -0.48150
- 27 LYS 34 THR 88 -0.33064
- 28 LYS 34 PHE 89 -0.47472
- 29 HIS 35 THR 88 -0.46557
- 30 SER 36 VAL 87 -0.39891
- 31 PHE 39 ARG 219 -0.78887
- 32 SER 40 LEU 220 -0.32221
- 33 THR 41 LEU 220 -0.32294
- 34 GLU 43 ASN 45 -0.79476
- 35 GLU 43 PRO 79 -0.45918
- 36 SER 47 ASP 73 -0.35111
- 37 SER 47 GLY 74 -0.36666
- 38 ALA 48 LEU 72 -0.44363
- 39 VAL 49 THR 223 -0.79135
- 40 SER 50 PHE 70 -0.76764
- 41 ILE 51 GLN 69 -0.97042
- 42 HIS 52 GLY 68 -0.60700
- 43 VAL 53 SER 66 -0.84112
- 44 LEU 54 ASN 64 -0.32319
- 45 LEU 54 LYS 65 -0.54123
- 46 GLN 55 ASN 64 -0.31218
- 47 ARG 60 ALA 62 -0.92905
- 48 ALA 61 ASP 63 -0.86239
- 49 ILE 85 ALA 101 -0.48690
- 50 ILE 85 LYS 102 -0.30255
- 51 GLU 86 ALA 101 -0.31761
- 52 PHE 89 HIS 98 -0.42298
- 53 ASP 90 LEU 97 -0.65681
- 54 ILE 91 GLY 95 -0.46440
- 55 ILE 91 ILE 96 -0.43428
- 56 ASP 92 ASP 94 -0.86725
- 57 GLY 95 LYS 115 -0.30229
- 58 ILE 96 ILE 114 -0.33861
- 59 LEU 97 THR 113 -0.55901
- 60 HIS 98 ILE 112 -0.58504
- 61 VAL 99 LYS 111 -0.45133
- 62 SER 100 GLU 109 -0.37179
- 63 SER 100 GLN 110 -0.50272
- 64 ALA 101 LYS 108 -0.31713
- 65 LYS 102 GLY 107 -0.50026
- 66 ASP 103 ASN 105 -0.69737
- 67 LYS 115 SER 117 -0.89324
- 68 LEU 120 GLU 124 -0.41319
- 69 ASN 121 ASP 123 -1.00380
- 70 ASN 121 GLU 124 -0.51817
- 71 GLU 122 GLU 124 -1.20290
- 72 GLU 122 ILE 125 -0.52548
- 73 ASP 123 ILE 125 -1.24331
- 74 ASP 123 GLN 126 -0.54939
- 75 GLU 124 GLN 126 -1.66397
- 76 GLU 124 LYS 127 -0.69111
- 77 ILE 125 LYS 127 -1.35018
- 78 ILE 125 MET 128 -0.39466
- 79 GLN 126 MET 128 -1.07090
- 80 GLN 126 VAL 129 -0.57844
- 81 LYS 127 VAL 129 -1.46050
- 82 LYS 127 ARG 130 -0.48189
- 83 MET 128 ARG 130 -0.75226
- 84 MET 128 ASP 131 -0.40808
- 85 VAL 129 ASP 131 -1.02655
- 86 VAL 129 ALA 132 -0.30365
- 87 ARG 130 ALA 132 -0.65364
- 88 ARG 130 GLU 133 -0.33539
- 89 ASP 131 GLU 133 -1.44247
- 90 ASP 131 ALA 134 -0.43640
- 91 ALA 132 ALA 134 -0.86861
- 92 ALA 132 ASN 135 -0.47335
- 93 GLU 133 ASN 135 -1.09773
- 94 ASN 135 GLU 137 -1.42900
- 95 ASN 135 ALA 138 -0.55640
- 96 ALA 136 ALA 138 -1.06316
- 97 ALA 136 ASP 139 -0.51225
- 98 GLU 137 ASP 139 -1.49439
- 99 GLU 137 ARG 140 -0.57060
-100 ALA 138 ARG 140 -1.31429
-101 ALA 138 LYS 141 -0.60447
-102 ASP 139 LYS 141 -1.22885
-103 ASP 139 PHE 142 -0.47636
-104 ARG 140 PHE 142 -0.85986
-105 ARG 140 GLU 143 -0.51062
-106 LYS 141 GLU 143 -1.51880
-107 LYS 141 GLU 144 -0.41002
-108 PHE 142 GLU 144 -0.83042
-109 PHE 142 LEU 145 -0.36346
-110 GLU 143 LEU 145 -1.25606
-111 GLU 143 VAL 146 -0.37930
-112 GLU 144 VAL 146 -0.78717
-113 GLU 144 GLN 147 -0.34557
-114 LEU 145 GLN 147 -1.00908
-115 LEU 145 THR 148 -0.40093
-116 VAL 146 THR 148 -0.78330
-117 VAL 146 ARG 149 -0.48912
-118 GLN 147 ARG 149 -1.24867
-119 GLN 147 ASN 150 -0.45490
-120 THR 148 ASN 150 -0.90829
-121 THR 148 GLN 151 -0.34113
-122 ARG 149 GLN 151 -1.33467
-123 ARG 149 GLY 152 -0.44541
-124 ASN 150 GLY 152 -1.02555
-125 ASN 150 ASP 153 -0.35890
-126 GLN 151 ASP 153 -1.18772
-127 GLN 151 HIS 154 -0.57387
-128 GLY 152 HIS 154 -1.74005
-129 GLY 152 LEU 155 -0.76898
-130 ASP 153 LEU 155 -1.32178
-131 ASP 153 LEU 156 -0.58392
-132 HIS 154 LEU 156 -1.09255
-133 HIS 154 HIS 157 -0.57329
-134 LEU 155 HIS 157 -1.03238
-135 LEU 155 SER 158 -0.50181
-136 LEU 156 SER 158 -0.89940
-137 LEU 156 THR 159 -0.47599
-138 HIS 157 THR 159 -0.95507
-139 SER 158 ARG 160 -0.60793
-140 SER 158 LYS 161 -0.40184
-141 THR 159 LYS 161 -1.28643
-142 THR 159 GLN 162 -0.33465
-143 ARG 160 GLN 162 -0.55490
-144 LYS 161 VAL 163 -1.25310
-145 LYS 161 GLU 164 -0.43463
-146 GLN 162 GLU 164 -1.01507
-147 GLN 162 GLU 165 -0.41213
-148 VAL 163 GLU 165 -1.30817
-149 VAL 163 ALA 166 -0.45128
-150 GLU 164 ALA 166 -1.07320
-151 ALA 166 ASP 168 -0.99117
-152 ALA 166 LYS 169 -0.48877
-153 GLY 167 LYS 169 -0.68983
-154 PRO 171 ASP 173 -1.20483
-155 PRO 171 ASP 174 -0.62852
-156 ALA 172 ASP 174 -1.36954
-157 ALA 172 LYS 175 -0.46804
-158 ASP 173 LYS 175 -0.86922
-159 ASP 174 THR 176 -0.78848
-160 ASP 174 ALA 177 -0.32787
-161 LYS 175 ALA 177 -0.90367
-162 LYS 175 ILE 178 -0.42460
-163 THR 176 ILE 178 -1.02113
-164 THR 176 GLU 179 -0.38240
-165 ALA 177 GLU 179 -0.92474
-166 ALA 177 SER 180 -0.48965
-167 ILE 178 SER 180 -1.30402
-168 ILE 178 ALA 181 -0.59809
-169 GLU 179 ALA 181 -1.08275
-170 GLU 179 LEU 182 -0.44618
-171 SER 180 LEU 182 -1.05019
-172 SER 180 THR 183 -0.44628
-173 ALA 181 THR 183 -1.13146
-174 ALA 181 ALA 184 -0.50194
-175 LEU 182 ALA 184 -1.16526
-176 LEU 182 LEU 185 -0.50283
-177 THR 183 LEU 185 -1.16083
-178 THR 183 GLU 186 -0.44411
-179 ALA 184 GLU 186 -1.13288
-180 ALA 184 THR 187 -0.58915
-181 LEU 185 THR 187 -1.40546
-182 LEU 185 ALA 188 -0.59492
-183 GLU 186 ALA 188 -1.14635
-184 GLU 186 LEU 189 -0.36790
-185 THR 187 LEU 189 -1.04207
-186 ALA 188 LYS 190 -0.69630
-187 ASP 193 ALA 195 -1.04031
-188 ASP 193 ALA 196 -0.41442
-189 LYS 194 ALA 196 -1.17646
-190 LYS 194 ILE 197 -0.57582
-191 ALA 195 ILE 197 -1.33517
-192 ALA 195 GLU 198 -0.78829
-193 ALA 196 GLU 198 -1.36034
-194 ALA 196 ALA 199 -0.46519
-195 ILE 197 ALA 199 -0.88392
-196 ILE 197 LYS 200 -0.46241
-197 GLU 198 LYS 200 -1.16775
-198 GLU 198 MET 201 -0.39493
-199 ALA 199 MET 201 -0.87325
-200 ALA 199 GLN 202 -0.39770
-201 LYS 200 GLN 202 -1.57010
-202 LYS 200 GLU 203 -0.53833
-203 MET 201 GLU 203 -1.22469
-204 MET 201 LEU 204 -0.55851
-205 GLN 202 LEU 204 -1.64749
-206 GLN 202 ALA 205 -0.75318
-207 GLU 203 ALA 205 -1.33532
-208 GLU 203 GLN 206 -0.37964
-209 LEU 204 GLN 206 -0.91117
-210 LEU 204 VAL 207 -0.35136
-211 ALA 205 VAL 207 -0.64644
-212 SER 208 LYS 210 -0.94457
-213 SER 208 LEU 211 -0.40614
-214 GLN 209 LEU 211 -0.89940
-215 GLN 209 MET 212 -0.36404
-216 LYS 210 MET 212 -1.13661
-217 LYS 210 GLU 213 -0.47605
-218 LEU 211 GLU 213 -1.32444
-219 LEU 211 ILE 214 -0.69715
-220 MET 212 ILE 214 -1.28065
-221 MET 212 ALA 215 -0.62309
-222 GLU 213 ALA 215 -1.07576
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.55005
- 2 VAL 7 THR 29 -0.58611
- 3 PRO 9 LYS 27 -0.39203
- 4 LEU 10 ALA 26 -0.43285
- 5 LEU 10 GLY 56 -0.30590
- 6 SER 11 ILE 25 -0.75690
- 7 SER 11 GLN 55 -0.90220
- 8 LEU 12 THR 23 -0.49165
- 9 LEU 12 LEU 54 -0.68919
- 10 GLY 13 THR 22 -0.40441
- 11 GLY 13 VAL 53 -0.58460
- 12 ILE 14 MET 21 -0.41608
- 13 GLU 15 VAL 20 -0.83857
- 14 THR 16 GLY 18 -1.25085
- 15 THR 16 LEU 221 -0.31662
- 16 GLY 19 ARG 60 -0.66170
- 17 VAL 20 LYS 59 -0.43248
- 18 ALA 26 ASN 28 -0.50475
- 19 PRO 32 ILE 91 -0.38758
- 20 THR 33 ASP 90 -0.48150
- 21 LYS 34 PHE 89 -0.47472
- 22 HIS 35 THR 88 -0.46557
- 23 SER 36 VAL 87 -0.39891
- 24 PHE 39 ARG 219 -0.78887
- 25 THR 41 LEU 220 -0.32294
- 26 GLU 43 ASN 45 -0.79476
- 27 GLU 43 PRO 79 -0.45918
- 28 SER 47 GLY 74 -0.36666
- 29 ALA 48 LEU 72 -0.44363
- 30 VAL 49 THR 223 -0.79135
- 31 SER 50 PHE 70 -0.76764
- 32 ILE 51 GLN 69 -0.97042
- 33 HIS 52 GLY 68 -0.60700
- 34 VAL 53 SER 66 -0.84112
- 35 LEU 54 LYS 65 -0.54123
- 36 GLN 55 ASN 64 -0.31218
- 37 ARG 60 ALA 62 -0.92905
- 38 ALA 61 ASP 63 -0.86239
- 39 ILE 85 ALA 101 -0.48690
- 40 PHE 89 HIS 98 -0.42298
- 41 ASP 90 LEU 97 -0.65681
- 42 ILE 91 GLY 95 -0.46440
- 43 ASP 92 ASP 94 -0.86725
- 44 GLY 95 LYS 115 -0.30229
- 45 ILE 96 ILE 114 -0.33861
- 46 LEU 97 THR 113 -0.55901
- 47 HIS 98 ILE 112 -0.58504
- 48 VAL 99 LYS 111 -0.45133
- 49 SER 100 GLN 110 -0.50272
- 50 ALA 101 LYS 108 -0.31713
- 51 LYS 102 GLY 107 -0.50026
- 52 ASP 103 ASN 105 -0.69737
- 53 LYS 115 SER 117 -0.89324
- 54 LEU 120 GLU 124 -0.41319
- 55 ASN 121 ASP 123 -1.00380
- 56 ASN 121 GLU 124 -0.51817
- 57 GLU 122 GLU 124 -1.20290
- 58 GLU 122 ILE 125 -0.52548
- 59 ASP 123 ILE 125 -1.24331
- 60 ASP 123 GLN 126 -0.54939
- 61 GLU 124 GLN 126 -1.66397
- 62 GLU 124 LYS 127 -0.69111
- 63 ILE 125 LYS 127 -1.35018
- 64 ILE 125 MET 128 -0.39466
- 65 GLN 126 MET 128 -1.07090
- 66 GLN 126 VAL 129 -0.57844
- 67 LYS 127 VAL 129 -1.46050
- 68 LYS 127 ARG 130 -0.48189
- 69 MET 128 ARG 130 -0.75226
- 70 MET 128 ASP 131 -0.40808
- 71 VAL 129 ASP 131 -1.02655
- 72 VAL 129 ALA 132 -0.30365
- 73 ARG 130 ALA 132 -0.65364
- 74 ARG 130 GLU 133 -0.33539
- 75 ASP 131 GLU 133 -1.44247
- 76 ASP 131 ALA 134 -0.43640
- 77 ALA 132 ALA 134 -0.86861
- 78 ALA 132 ASN 135 -0.47335
- 79 GLU 133 ASN 135 -1.09773
- 80 ASN 135 GLU 137 -1.42900
- 81 ASN 135 ALA 138 -0.55640
- 82 ALA 136 ALA 138 -1.06316
- 83 ALA 136 ASP 139 -0.51225
- 84 GLU 137 ASP 139 -1.49439
- 85 GLU 137 ARG 140 -0.57060
- 86 ALA 138 ARG 140 -1.31429
- 87 ALA 138 LYS 141 -0.60447
- 88 ASP 139 LYS 141 -1.22885
- 89 ASP 139 PHE 142 -0.47636
- 90 ARG 140 PHE 142 -0.85986
- 91 ARG 140 GLU 143 -0.51062
- 92 LYS 141 GLU 143 -1.51880
- 93 LYS 141 GLU 144 -0.41002
- 94 PHE 142 GLU 144 -0.83042
- 95 PHE 142 LEU 145 -0.36346
- 96 GLU 143 LEU 145 -1.25606
- 97 GLU 143 VAL 146 -0.37930
- 98 GLU 144 VAL 146 -0.78717
- 99 GLU 144 GLN 147 -0.34557
-100 LEU 145 GLN 147 -1.00908
-101 LEU 145 THR 148 -0.40093
-102 VAL 146 THR 148 -0.78330
-103 VAL 146 ARG 149 -0.48912
-104 GLN 147 ARG 149 -1.24867
-105 GLN 147 ASN 150 -0.45490
-106 THR 148 ASN 150 -0.90829
-107 THR 148 GLN 151 -0.34113
-108 ARG 149 GLN 151 -1.33467
-109 ARG 149 GLY 152 -0.44541
-110 ASN 150 GLY 152 -1.02555
-111 ASN 150 ASP 153 -0.35890
-112 GLN 151 ASP 153 -1.18772
-113 GLN 151 HIS 154 -0.57387
-114 GLY 152 HIS 154 -1.74005
-115 GLY 152 LEU 155 -0.76898
-116 ASP 153 LEU 155 -1.32178
-117 ASP 153 LEU 156 -0.58392
-118 HIS 154 LEU 156 -1.09255
-119 HIS 154 HIS 157 -0.57329
-120 LEU 155 HIS 157 -1.03238
-121 LEU 155 SER 158 -0.50181
-122 LEU 156 SER 158 -0.89940
-123 LEU 156 THR 159 -0.47599
-124 HIS 157 THR 159 -0.95507
-125 SER 158 ARG 160 -0.60793
-126 SER 158 LYS 161 -0.40184
-127 THR 159 LYS 161 -1.28643
-128 THR 159 GLN 162 -0.33465
-129 ARG 160 GLN 162 -0.55490
-130 LYS 161 VAL 163 -1.25310
-131 LYS 161 GLU 164 -0.43463
-132 GLN 162 GLU 164 -1.01507
-133 GLN 162 GLU 165 -0.41213
-134 VAL 163 GLU 165 -1.30817
-135 VAL 163 ALA 166 -0.45128
-136 GLU 164 ALA 166 -1.07320
-137 ALA 166 ASP 168 -0.99117
-138 ALA 166 LYS 169 -0.48877
-139 GLY 167 LYS 169 -0.68983
-140 PRO 171 ASP 173 -1.20483
-141 PRO 171 ASP 174 -0.62852
-142 ALA 172 ASP 174 -1.36954
-143 ALA 172 LYS 175 -0.46804
-144 ASP 173 LYS 175 -0.86922
-145 ASP 174 THR 176 -0.78848
-146 ASP 174 ALA 177 -0.32787
-147 LYS 175 ALA 177 -0.90367
-148 LYS 175 ILE 178 -0.42460
-149 THR 176 ILE 178 -1.02113
-150 THR 176 GLU 179 -0.38240
-151 ALA 177 GLU 179 -0.92474
-152 ALA 177 SER 180 -0.48965
-153 ILE 178 SER 180 -1.30402
-154 ILE 178 ALA 181 -0.59809
-155 GLU 179 ALA 181 -1.08275
-156 GLU 179 LEU 182 -0.44618
-157 SER 180 LEU 182 -1.05019
-158 SER 180 THR 183 -0.44628
-159 ALA 181 THR 183 -1.13146
-160 ALA 181 ALA 184 -0.50194
-161 LEU 182 ALA 184 -1.16526
-162 LEU 182 LEU 185 -0.50283
-163 THR 183 LEU 185 -1.16083
-164 THR 183 GLU 186 -0.44411
-165 ALA 184 GLU 186 -1.13288
-166 ALA 184 THR 187 -0.58915
-167 LEU 185 THR 187 -1.40546
-168 LEU 185 ALA 188 -0.59492
-169 GLU 186 ALA 188 -1.14635
-170 GLU 186 LEU 189 -0.36790
-171 THR 187 LEU 189 -1.04207
-172 ALA 188 LYS 190 -0.69630
-173 ASP 193 ALA 195 -1.04031
-174 ASP 193 ALA 196 -0.41442
-175 LYS 194 ALA 196 -1.17646
-176 LYS 194 ILE 197 -0.57582
-177 ALA 195 ILE 197 -1.33517
-178 ALA 195 GLU 198 -0.78829
-179 ALA 196 GLU 198 -1.36034
-180 ALA 196 ALA 199 -0.46519
-181 ILE 197 ALA 199 -0.88392
-182 ILE 197 LYS 200 -0.46241
-183 GLU 198 LYS 200 -1.16775
-184 GLU 198 MET 201 -0.39493
-185 ALA 199 MET 201 -0.87325
-186 ALA 199 GLN 202 -0.39770
-187 LYS 200 GLN 202 -1.57010
-188 LYS 200 GLU 203 -0.53833
-189 MET 201 GLU 203 -1.22469
-190 MET 201 LEU 204 -0.55851
-191 GLN 202 LEU 204 -1.64749
-192 GLN 202 ALA 205 -0.75318
-193 GLU 203 ALA 205 -1.33532
-194 GLU 203 GLN 206 -0.37964
-195 LEU 204 GLN 206 -0.91117
-196 LEU 204 VAL 207 -0.35136
-197 ALA 205 VAL 207 -0.64644
-198 SER 208 LYS 210 -0.94457
-199 SER 208 LEU 211 -0.40614
-200 GLN 209 LEU 211 -0.89940
-201 GLN 209 MET 212 -0.36404
-202 LYS 210 MET 212 -1.13661
-203 LYS 210 GLU 213 -0.47605
-204 LEU 211 GLU 213 -1.32444
-205 LEU 211 ILE 214 -0.69715
-206 MET 212 ILE 214 -1.28065
-207 MET 212 ALA 215 -0.62309
-208 GLU 213 ALA 215 -1.07576
-Helix 1 121 135
-Helix 2 136 160
-Helix 3 173 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 94 100 115 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 95 101 116 110
- helix 122 136
- helix 137 161
- helix 174 191
- helix 194 209
- helix 210 216
- roznica 0.354180238929270 1
- roznica 0.354297451375446 1
- roznica 0.354424481944013 1
- roznica 0.354561465551659 1
- roznica 0.354708531526079 1
- roznica 0.354865801166716 1
- roznica 0.355033385377819 1
- roznica 0.355211382367335 1
- roznica 0.355399875472174 1
- roznica 0.355598931141951 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 GLY 19 ALA 61
- 54 VAL 20 LYS 59
- 55 VAL 20 ARG 60
- 56 THR 23 ILE 25
- 57 ALA 26 ASN 28
- 58 LYS 27 THR 29
- 59 THR 30 PRO 32
- 60 ILE 31 ILE 91
- 61 ILE 31 ASP 92
- 62 PRO 32 ASP 90
- 63 PRO 32 ILE 91
- 64 THR 33 PHE 89
- 65 THR 33 ASP 90
- 66 LYS 34 THR 88
- 67 LYS 34 PHE 89
- 68 HIS 35 VAL 87
- 69 HIS 35 THR 88
- 70 SER 36 GLU 86
- 71 SER 36 VAL 87
- 72 GLN 37 GLU 86
- 73 VAL 38 GLN 84
- 74 VAL 38 ASN 218
- 75 PHE 39 PRO 83
- 76 PHE 39 GLN 84
- 77 PHE 39 ASN 218
- 78 PHE 39 ARG 219
- 79 PHE 39 LEU 220
- 80 SER 40 ARG 80
- 81 SER 40 GLY 81
- 82 SER 40 MET 82
- 83 SER 40 PRO 83
- 84 SER 40 ARG 219
- 85 SER 40 LEU 220
- 86 THR 41 GLU 43
- 87 THR 41 ARG 80
- 88 THR 41 LEU 220
- 89 THR 41 LEU 221
- 90 ALA 42 ARG 80
- 91 GLU 43 ASN 45
- 92 GLU 43 PRO 79
- 93 ASP 44 GLN 46
- 94 ASP 44 PRO 77
- 95 ASP 44 ALA 78
- 96 ASP 44 PRO 79
- 97 ASN 45 SER 47
- 98 ASN 45 PRO 77
- 99 GLN 46 ALA 48
-100 SER 47 ASP 73
-101 SER 47 GLY 74
-102 ALA 48 ASN 71
-103 ALA 48 LEU 72
-104 ALA 48 ASP 73
-105 ALA 48 THR 223
-106 VAL 49 PHE 70
-107 VAL 49 ASN 71
-108 VAL 49 LEU 222
-109 VAL 49 THR 223
-110 SER 50 GLN 69
-111 SER 50 PHE 70
-112 SER 50 ASN 71
-113 ILE 51 GLY 68
-114 ILE 51 GLN 69
-115 ILE 51 PHE 70
-116 HIS 52 SER 66
-117 HIS 52 LEU 67
-118 HIS 52 GLY 68
-119 HIS 52 GLN 69
-120 VAL 53 LYS 65
-121 VAL 53 SER 66
-122 VAL 53 LEU 67
-123 LEU 54 ASN 64
-124 LEU 54 LYS 65
-125 LEU 54 SER 66
-126 GLN 55 ASN 64
-127 GLY 56 ARG 58
-128 GLU 57 LYS 59
-129 ARG 58 ARG 60
-130 LYS 59 ALA 61
-131 ARG 60 ALA 62
-132 ARG 60 ASP 63
-133 ALA 61 ASP 63
-134 ALA 62 ASN 64
-135 LYS 65 LEU 67
-136 SER 66 GLY 68
-137 ILE 75 PRO 77
-138 ALA 78 ARG 80
-139 PRO 79 GLY 81
-140 ARG 80 MET 82
-141 GLY 81 PRO 83
-142 ILE 85 ALA 101
-143 ILE 85 LYS 102
-144 GLU 86 SER 100
-145 GLU 86 ALA 101
-146 VAL 87 VAL 99
-147 VAL 87 SER 100
-148 THR 88 HIS 98
-149 THR 88 VAL 99
-150 PHE 89 LEU 97
-151 PHE 89 HIS 98
-152 ASP 90 ILE 96
-153 ASP 90 LEU 97
-154 ILE 91 ALA 93
-155 ILE 91 ASP 94
-156 ILE 91 GLY 95
-157 ILE 91 ILE 96
-158 ILE 91 LEU 97
-159 ASP 92 ASP 94
-160 ASP 92 GLY 95
-161 ALA 93 GLY 95
-162 ASP 94 ILE 96
-163 GLY 95 LYS 115
-164 ILE 96 THR 113
-165 ILE 96 ILE 114
-166 ILE 96 LYS 115
-167 LEU 97 ILE 112
-168 LEU 97 THR 113
-169 HIS 98 LYS 111
-170 HIS 98 ILE 112
-171 HIS 98 THR 113
-172 VAL 99 GLN 110
-173 VAL 99 LYS 111
-174 SER 100 GLU 109
-175 SER 100 GLN 110
-176 ALA 101 LYS 108
-177 ALA 101 GLU 109
-178 LYS 102 LYS 104
-179 LYS 102 SER 106
-180 LYS 102 GLY 107
-181 LYS 102 LYS 108
-182 ASP 103 ASN 105
-183 ASP 103 SER 106
-184 LYS 104 SER 106
-185 ASN 105 GLY 107
-186 ILE 114 ALA 116
-187 LYS 115 SER 117
-188 ALA 116 SER 118
-189 LEU 120 GLU 122
-190 LEU 120 ASP 123
-191 LEU 120 GLU 124
-192 ASN 121 ASP 123
-193 ASN 121 GLU 124
-194 ASN 121 ILE 125
-195 GLU 122 GLU 124
-196 GLU 122 ILE 125
-197 ASP 123 ILE 125
-198 ASP 123 GLN 126
-199 ASP 123 LYS 127
-200 GLU 124 GLN 126
-201 GLU 124 LYS 127
-202 ILE 125 LYS 127
-203 ILE 125 MET 128
-204 GLN 126 MET 128
-205 GLN 126 VAL 129
-206 GLN 126 ARG 130
-207 LYS 127 VAL 129
-208 LYS 127 ARG 130
-209 LYS 127 ASP 131
-210 MET 128 ARG 130
-211 MET 128 ASP 131
-212 VAL 129 ASP 131
-213 VAL 129 ALA 132
-214 ARG 130 ALA 132
-215 ARG 130 GLU 133
-216 ASP 131 GLU 133
-217 ASP 131 ALA 134
-218 ASP 131 ASN 135
-219 ALA 132 ALA 134
-220 ALA 132 ASN 135
-221 GLU 133 ASN 135
-222 ALA 134 ALA 136
-223 ASN 135 GLU 137
-224 ASN 135 ALA 138
-225 ASN 135 ASP 139
-226 ALA 136 ALA 138
-227 ALA 136 ASP 139
-228 GLU 137 ASP 139
-229 GLU 137 ARG 140
-230 GLU 137 LYS 141
-231 ALA 138 ARG 140
-232 ALA 138 LYS 141
-233 ALA 138 PHE 142
-234 ASP 139 LYS 141
-235 ASP 139 PHE 142
-236 ASP 139 GLU 143
-237 ARG 140 PHE 142
-238 ARG 140 GLU 143
-239 LYS 141 GLU 143
-240 LYS 141 GLU 144
-241 PHE 142 GLU 144
-242 PHE 142 LEU 145
-243 GLU 143 LEU 145
-244 GLU 143 VAL 146
-245 GLU 144 VAL 146
-246 GLU 144 GLN 147
-247 LEU 145 GLN 147
-248 LEU 145 THR 148
-249 LEU 145 ARG 149
-250 VAL 146 THR 148
-251 VAL 146 ARG 149
-252 VAL 146 ASN 150
-253 GLN 147 ARG 149
-254 GLN 147 ASN 150
-255 THR 148 ASN 150
-256 THR 148 GLN 151
-257 ARG 149 GLN 151
-258 ARG 149 GLY 152
-259 ASN 150 GLY 152
-260 ASN 150 ASP 153
-261 GLN 151 ASP 153
-262 GLN 151 HIS 154
-263 GLN 151 LEU 155
-264 GLY 152 HIS 154
-265 GLY 152 LEU 155
-266 GLY 152 LEU 156
-267 ASP 153 LEU 155
-268 ASP 153 LEU 156
-269 ASP 153 HIS 157
-270 HIS 154 LEU 156
-271 HIS 154 HIS 157
-272 HIS 154 SER 158
-273 LEU 155 HIS 157
-274 LEU 155 SER 158
-275 LEU 155 THR 159
-276 LEU 156 SER 158
-277 LEU 156 THR 159
-278 HIS 157 THR 159
-279 HIS 157 ARG 160
-280 SER 158 ARG 160
-281 SER 158 LYS 161
-282 SER 158 GLN 162
-283 THR 159 LYS 161
-284 THR 159 GLN 162
-285 ARG 160 GLN 162
-286 ARG 160 VAL 163
-287 LYS 161 VAL 163
-288 LYS 161 GLU 164
-289 GLN 162 GLU 164
-290 GLN 162 GLU 165
-291 VAL 163 GLU 165
-292 VAL 163 ALA 166
-293 GLU 164 ALA 166
-294 GLU 165 GLY 167
-295 ALA 166 ASP 168
-296 ALA 166 LYS 169
-297 GLY 167 LYS 169
-298 ASP 168 LEU 170
-299 LEU 170 ALA 172
-300 LEU 170 ASP 173
-301 LEU 170 ASP 174
-302 PRO 171 ASP 173
-303 PRO 171 ASP 174
-304 PRO 171 LYS 175
-305 ALA 172 ASP 174
-306 ALA 172 LYS 175
-307 ASP 173 LYS 175
-308 ASP 173 THR 176
-309 ASP 174 THR 176
-310 ASP 174 ALA 177
-311 LYS 175 ALA 177
-312 LYS 175 ILE 178
-313 THR 176 ILE 178
-314 THR 176 GLU 179
-315 ALA 177 GLU 179
-316 ALA 177 SER 180
-317 ALA 177 ALA 181
-318 ILE 178 SER 180
-319 ILE 178 ALA 181
-320 ILE 178 LEU 182
-321 GLU 179 ALA 181
-322 GLU 179 LEU 182
-323 SER 180 LEU 182
-324 SER 180 THR 183
-325 ALA 181 THR 183
-326 ALA 181 ALA 184
-327 ALA 181 LEU 185
-328 LEU 182 ALA 184
-329 LEU 182 LEU 185
-330 THR 183 LEU 185
-331 THR 183 GLU 186
-332 THR 183 THR 187
-333 ALA 184 GLU 186
-334 ALA 184 THR 187
-335 ALA 184 ALA 188
-336 LEU 185 THR 187
-337 LEU 185 ALA 188
-338 GLU 186 ALA 188
-339 GLU 186 LEU 189
-340 THR 187 LEU 189
-341 THR 187 LYS 190
-342 ALA 188 LYS 190
-343 LEU 189 GLY 191
-344 GLY 191 ASP 193
-345 GLU 192 LYS 194
-346 ASP 193 ALA 195
-347 ASP 193 ALA 196
-348 LYS 194 ALA 196
-349 LYS 194 ILE 197
-350 LYS 194 GLU 198
-351 ALA 195 ILE 197
-352 ALA 195 GLU 198
-353 ALA 195 ALA 199
-354 ALA 196 GLU 198
-355 ALA 196 ALA 199
-356 ALA 196 LYS 200
-357 ILE 197 ALA 199
-358 ILE 197 LYS 200
-359 GLU 198 LYS 200
-360 GLU 198 MET 201
-361 ALA 199 MET 201
-362 ALA 199 GLN 202
-363 LYS 200 GLN 202
-364 LYS 200 GLU 203
-365 MET 201 GLU 203
-366 MET 201 LEU 204
-367 MET 201 ALA 205
-368 GLN 202 LEU 204
-369 GLN 202 ALA 205
-370 GLU 203 ALA 205
-371 GLU 203 GLN 206
-372 LEU 204 GLN 206
-373 LEU 204 VAL 207
-374 ALA 205 VAL 207
-375 ALA 205 SER 208
-376 GLN 206 SER 208
-377 VAL 207 GLN 209
-378 SER 208 LYS 210
-379 SER 208 LEU 211
-380 GLN 209 LEU 211
-381 GLN 209 MET 212
-382 LYS 210 MET 212
-383 LYS 210 GLU 213
-384 LYS 210 ILE 214
-385 LEU 211 GLU 213
-386 LEU 211 ILE 214
-387 LEU 211 ALA 215
-388 MET 212 ILE 214
-389 MET 212 ALA 215
-390 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -210.920698784200
- VDW energy between peptide-group centers: -394.350192531948
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.54875
- 2 VAL 7 ASN 28 -0.57621
- 3 VAL 7 THR 29 -0.59030
- 4 PRO 9 LYS 27 -0.38855
- 5 LEU 10 ALA 26 -0.43009
- 6 LEU 10 GLN 55 -0.50402
- 7 LEU 10 GLY 56 -0.30503
- 8 SER 11 ILE 25 -0.75364
- 9 SER 11 GLN 55 -0.89523
- 10 LEU 12 THR 23 -0.49253
- 11 LEU 12 LEU 24 -0.39942
- 12 LEU 12 LEU 54 -0.68927
- 13 GLY 13 MET 21 -0.31389
- 14 GLY 13 THR 22 -0.40506
- 15 GLY 13 VAL 53 -0.58006
- 16 ILE 14 MET 21 -0.41701
- 17 GLU 15 GLY 19 -0.46598
- 18 GLU 15 VAL 20 -0.83701
- 19 THR 16 GLY 18 -1.26434
- 20 THR 16 LEU 221 -0.31313
- 21 GLY 19 ARG 60 -0.66339
- 22 VAL 20 LYS 59 -0.43570
- 23 VAL 20 ARG 60 -0.59605
- 24 ALA 26 ASN 28 -0.50683
- 25 PRO 32 ILE 91 -0.38514
- 26 THR 33 ASP 90 -0.48124
- 27 LYS 34 THR 88 -0.32892
- 28 LYS 34 PHE 89 -0.47100
- 29 HIS 35 THR 88 -0.46317
- 30 SER 36 VAL 87 -0.39810
- 31 PHE 39 ARG 219 -0.78706
- 32 SER 40 LEU 220 -0.32321
- 33 THR 41 LEU 220 -0.32298
- 34 GLU 43 ASN 45 -0.78573
- 35 GLU 43 PRO 79 -0.47497
- 36 ASP 44 ALA 78 -0.30051
- 37 SER 47 ASP 73 -0.34753
- 38 SER 47 GLY 74 -0.36664
- 39 ALA 48 LEU 72 -0.44616
- 40 VAL 49 THR 223 -0.79902
- 41 SER 50 PHE 70 -0.76864
- 42 ILE 51 GLN 69 -0.97943
- 43 HIS 52 GLY 68 -0.61399
- 44 VAL 53 SER 66 -0.84871
- 45 LEU 54 ASN 64 -0.32133
- 46 LEU 54 LYS 65 -0.54265
- 47 GLN 55 ASN 64 -0.31177
- 48 ARG 60 ALA 62 -0.92678
- 49 ALA 61 ASP 63 -0.87000
- 50 ILE 85 ALA 101 -0.48162
- 51 ILE 85 LYS 102 -0.30214
- 52 GLU 86 ALA 101 -0.32074
- 53 PHE 89 HIS 98 -0.42270
- 54 ASP 90 LEU 97 -0.64972
- 55 ILE 91 GLY 95 -0.46113
- 56 ILE 91 ILE 96 -0.43622
- 57 ASP 92 ASP 94 -0.86435
- 58 GLY 95 LYS 115 -0.30136
- 59 ILE 96 ILE 114 -0.33908
- 60 LEU 97 THR 113 -0.56477
- 61 HIS 98 ILE 112 -0.58767
- 62 VAL 99 LYS 111 -0.45317
- 63 SER 100 GLU 109 -0.37342
- 64 SER 100 GLN 110 -0.51072
- 65 ALA 101 LYS 108 -0.31592
- 66 LYS 102 GLY 107 -0.49723
- 67 ASP 103 ASN 105 -0.69665
- 68 LYS 115 SER 117 -0.89546
- 69 LEU 120 GLU 124 -0.41585
- 70 ASN 121 ASP 123 -1.01977
- 71 ASN 121 GLU 124 -0.53194
- 72 GLU 122 GLU 124 -1.24281
- 73 GLU 122 ILE 125 -0.53116
- 74 ASP 123 ILE 125 -1.22861
- 75 ASP 123 GLN 126 -0.54508
- 76 GLU 124 GLN 126 -1.66200
- 77 GLU 124 LYS 127 -0.69196
- 78 ILE 125 LYS 127 -1.37209
- 79 ILE 125 MET 128 -0.39494
- 80 GLN 126 MET 128 -1.07721
- 81 GLN 126 VAL 129 -0.58380
- 82 LYS 127 VAL 129 -1.47993
- 83 LYS 127 ARG 130 -0.48251
- 84 MET 128 ARG 130 -0.74986
- 85 MET 128 ASP 131 -0.40458
- 86 VAL 129 ASP 131 -1.02733
- 87 ARG 130 ALA 132 -0.63924
- 88 ARG 130 GLU 133 -0.32965
- 89 ASP 131 GLU 133 -1.44616
- 90 ASP 131 ALA 134 -0.44131
- 91 ALA 132 ALA 134 -0.88503
- 92 ALA 132 ASN 135 -0.48546
- 93 GLU 133 ASN 135 -1.12131
- 94 ASN 135 GLU 137 -1.43360
- 95 ASN 135 ALA 138 -0.55288
- 96 ALA 136 ALA 138 -1.05330
- 97 ALA 136 ASP 139 -0.50980
- 98 GLU 137 ASP 139 -1.52084
- 99 GLU 137 ARG 140 -0.57193
-100 ALA 138 ARG 140 -1.30050
-101 ALA 138 LYS 141 -0.60324
-102 ASP 139 LYS 141 -1.23117
-103 ASP 139 PHE 142 -0.46973
-104 ARG 140 PHE 142 -0.84486
-105 ARG 140 GLU 143 -0.51019
-106 LYS 141 GLU 143 -1.54013
-107 LYS 141 GLU 144 -0.41109
-108 PHE 142 GLU 144 -0.82651
-109 PHE 142 LEU 145 -0.36604
-110 GLU 143 LEU 145 -1.28154
-111 GLU 143 VAL 146 -0.38127
-112 GLU 144 VAL 146 -0.78079
-113 GLU 144 GLN 147 -0.34780
-114 LEU 145 GLN 147 -1.01531
-115 LEU 145 THR 148 -0.39500
-116 VAL 146 THR 148 -0.77107
-117 VAL 146 ARG 149 -0.48414
-118 GLN 147 ARG 149 -1.24485
-119 GLN 147 ASN 150 -0.45507
-120 THR 148 ASN 150 -0.92013
-121 THR 148 GLN 151 -0.34044
-122 ARG 149 GLN 151 -1.35385
-123 ARG 149 GLY 152 -0.44819
-124 ASN 150 GLY 152 -1.01929
-125 ASN 150 ASP 153 -0.35584
-126 GLN 151 ASP 153 -1.18420
-127 GLN 151 HIS 154 -0.57480
-128 GLY 152 HIS 154 -1.73609
-129 GLY 152 LEU 155 -0.77688
-130 ASP 153 LEU 155 -1.33104
-131 ASP 153 LEU 156 -0.59059
-132 HIS 154 LEU 156 -1.09434
-133 HIS 154 HIS 157 -0.57305
-134 LEU 155 HIS 157 -1.02404
-135 LEU 155 SER 158 -0.49431
-136 LEU 156 SER 158 -0.89051
-137 LEU 156 THR 159 -0.47289
-138 HIS 157 THR 159 -0.94881
-139 SER 158 ARG 160 -0.60268
-140 SER 158 LYS 161 -0.40385
-141 THR 159 LYS 161 -1.31068
-142 THR 159 GLN 162 -0.33878
-143 ARG 160 GLN 162 -0.55485
-144 LYS 161 VAL 163 -1.26116
-145 LYS 161 GLU 164 -0.43410
-146 GLN 162 GLU 164 -1.00819
-147 GLN 162 GLU 165 -0.40833
-148 VAL 163 GLU 165 -1.29906
-149 VAL 163 ALA 166 -0.44641
-150 GLU 164 ALA 166 -1.08877
-151 ALA 166 ASP 168 -1.00062
-152 ALA 166 LYS 169 -0.48928
-153 GLY 167 LYS 169 -0.68806
-154 PRO 171 ASP 173 -1.20496
-155 PRO 171 ASP 174 -0.62896
-156 ALA 172 ASP 174 -1.37534
-157 ALA 172 LYS 175 -0.46890
-158 ASP 173 LYS 175 -0.86599
-159 ASP 174 THR 176 -0.79431
-160 ASP 174 ALA 177 -0.32888
-161 LYS 175 ALA 177 -0.90161
-162 LYS 175 ILE 178 -0.42621
-163 THR 176 ILE 178 -1.02368
-164 THR 176 GLU 179 -0.38003
-165 ALA 177 GLU 179 -0.91776
-166 ALA 177 SER 180 -0.48713
-167 ILE 178 SER 180 -1.30638
-168 ILE 178 ALA 181 -0.59571
-169 GLU 179 ALA 181 -1.07979
-170 GLU 179 LEU 182 -0.44864
-171 SER 180 LEU 182 -1.06335
-172 SER 180 THR 183 -0.44550
-173 ALA 181 THR 183 -1.11959
-174 ALA 181 ALA 184 -0.49788
-175 LEU 182 ALA 184 -1.15634
-176 LEU 182 LEU 185 -0.50019
-177 THR 183 LEU 185 -1.16174
-178 THR 183 GLU 186 -0.44311
-179 ALA 184 GLU 186 -1.12918
-180 ALA 184 THR 187 -0.59006
-181 LEU 185 THR 187 -1.39896
-182 LEU 185 ALA 188 -0.59089
-183 GLU 186 ALA 188 -1.14343
-184 GLU 186 LEU 189 -0.36917
-185 THR 187 LEU 189 -1.04170
-186 ALA 188 LYS 190 -0.70027
-187 ASP 193 ALA 195 -1.02776
-188 ASP 193 ALA 196 -0.41166
-189 LYS 194 ALA 196 -1.17648
-190 LYS 194 ILE 197 -0.57937
-191 ALA 195 ILE 197 -1.34356
-192 ALA 195 GLU 198 -0.78959
-193 ALA 196 GLU 198 -1.35758
-194 ALA 196 ALA 199 -0.46735
-195 ILE 197 ALA 199 -0.88431
-196 ILE 197 LYS 200 -0.46731
-197 GLU 198 LYS 200 -1.18669
-198 GLU 198 MET 201 -0.39887
-199 ALA 199 MET 201 -0.87604
-200 ALA 199 GLN 202 -0.39568
-201 LYS 200 GLN 202 -1.53632
-202 LYS 200 GLU 203 -0.53237
-203 MET 201 GLU 203 -1.22271
-204 MET 201 LEU 204 -0.55953
-205 GLN 202 LEU 204 -1.66065
-206 GLN 202 ALA 205 -0.76336
-207 GLU 203 ALA 205 -1.34684
-208 GLU 203 GLN 206 -0.38051
-209 LEU 204 GLN 206 -0.90807
-210 LEU 204 VAL 207 -0.35068
-211 ALA 205 VAL 207 -0.64589
-212 SER 208 LYS 210 -0.94138
-213 SER 208 LEU 211 -0.40364
-214 GLN 209 LEU 211 -0.89975
-215 GLN 209 MET 212 -0.36530
-216 LYS 210 MET 212 -1.14276
-217 LYS 210 GLU 213 -0.48128
-218 LEU 211 GLU 213 -1.33642
-219 LEU 211 ILE 214 -0.70170
-220 MET 212 ILE 214 -1.28635
-221 MET 212 ALA 215 -0.62348
-222 GLU 213 ALA 215 -1.06875
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.54875
- 2 VAL 7 THR 29 -0.59030
- 3 PRO 9 LYS 27 -0.38855
- 4 LEU 10 ALA 26 -0.43009
- 5 LEU 10 GLY 56 -0.30503
- 6 SER 11 ILE 25 -0.75364
- 7 SER 11 GLN 55 -0.89523
- 8 LEU 12 THR 23 -0.49253
- 9 LEU 12 LEU 54 -0.68927
- 10 GLY 13 THR 22 -0.40506
- 11 GLY 13 VAL 53 -0.58006
- 12 ILE 14 MET 21 -0.41701
- 13 GLU 15 VAL 20 -0.83701
- 14 THR 16 GLY 18 -1.26434
- 15 THR 16 LEU 221 -0.31313
- 16 GLY 19 ARG 60 -0.66339
- 17 VAL 20 LYS 59 -0.43570
- 18 ALA 26 ASN 28 -0.50683
- 19 PRO 32 ILE 91 -0.38514
- 20 THR 33 ASP 90 -0.48124
- 21 LYS 34 PHE 89 -0.47100
- 22 HIS 35 THR 88 -0.46317
- 23 SER 36 VAL 87 -0.39810
- 24 PHE 39 ARG 219 -0.78706
- 25 SER 40 LEU 220 -0.32321
- 26 GLU 43 ASN 45 -0.78573
- 27 GLU 43 PRO 79 -0.47497
- 28 ASP 44 ALA 78 -0.30051
- 29 SER 47 GLY 74 -0.36664
- 30 ALA 48 LEU 72 -0.44616
- 31 VAL 49 THR 223 -0.79902
- 32 SER 50 PHE 70 -0.76864
- 33 ILE 51 GLN 69 -0.97943
- 34 HIS 52 GLY 68 -0.61399
- 35 VAL 53 SER 66 -0.84871
- 36 LEU 54 LYS 65 -0.54265
- 37 GLN 55 ASN 64 -0.31177
- 38 ARG 60 ALA 62 -0.92678
- 39 ALA 61 ASP 63 -0.87000
- 40 ILE 85 ALA 101 -0.48162
- 41 PHE 89 HIS 98 -0.42270
- 42 ASP 90 LEU 97 -0.64972
- 43 ILE 91 GLY 95 -0.46113
- 44 ASP 92 ASP 94 -0.86435
- 45 GLY 95 LYS 115 -0.30136
- 46 ILE 96 ILE 114 -0.33908
- 47 LEU 97 THR 113 -0.56477
- 48 HIS 98 ILE 112 -0.58767
- 49 VAL 99 LYS 111 -0.45317
- 50 SER 100 GLN 110 -0.51072
- 51 ALA 101 LYS 108 -0.31592
- 52 LYS 102 GLY 107 -0.49723
- 53 ASP 103 ASN 105 -0.69665
- 54 LYS 115 SER 117 -0.89546
- 55 LEU 120 GLU 124 -0.41585
- 56 ASN 121 ASP 123 -1.01977
- 57 ASN 121 GLU 124 -0.53194
- 58 GLU 122 GLU 124 -1.24281
- 59 GLU 122 ILE 125 -0.53116
- 60 ASP 123 ILE 125 -1.22861
- 61 ASP 123 GLN 126 -0.54508
- 62 GLU 124 GLN 126 -1.66200
- 63 GLU 124 LYS 127 -0.69196
- 64 ILE 125 LYS 127 -1.37209
- 65 ILE 125 MET 128 -0.39494
- 66 GLN 126 MET 128 -1.07721
- 67 GLN 126 VAL 129 -0.58380
- 68 LYS 127 VAL 129 -1.47993
- 69 LYS 127 ARG 130 -0.48251
- 70 MET 128 ARG 130 -0.74986
- 71 MET 128 ASP 131 -0.40458
- 72 VAL 129 ASP 131 -1.02733
- 73 ARG 130 ALA 132 -0.63924
- 74 ARG 130 GLU 133 -0.32965
- 75 ASP 131 GLU 133 -1.44616
- 76 ASP 131 ALA 134 -0.44131
- 77 ALA 132 ALA 134 -0.88503
- 78 ALA 132 ASN 135 -0.48546
- 79 GLU 133 ASN 135 -1.12131
- 80 ASN 135 GLU 137 -1.43360
- 81 ASN 135 ALA 138 -0.55288
- 82 ALA 136 ALA 138 -1.05330
- 83 ALA 136 ASP 139 -0.50980
- 84 GLU 137 ASP 139 -1.52084
- 85 GLU 137 ARG 140 -0.57193
- 86 ALA 138 ARG 140 -1.30050
- 87 ALA 138 LYS 141 -0.60324
- 88 ASP 139 LYS 141 -1.23117
- 89 ASP 139 PHE 142 -0.46973
- 90 ARG 140 PHE 142 -0.84486
- 91 ARG 140 GLU 143 -0.51019
- 92 LYS 141 GLU 143 -1.54013
- 93 LYS 141 GLU 144 -0.41109
- 94 PHE 142 GLU 144 -0.82651
- 95 PHE 142 LEU 145 -0.36604
- 96 GLU 143 LEU 145 -1.28154
- 97 GLU 143 VAL 146 -0.38127
- 98 GLU 144 VAL 146 -0.78079
- 99 GLU 144 GLN 147 -0.34780
-100 LEU 145 GLN 147 -1.01531
-101 LEU 145 THR 148 -0.39500
-102 VAL 146 THR 148 -0.77107
-103 VAL 146 ARG 149 -0.48414
-104 GLN 147 ARG 149 -1.24485
-105 GLN 147 ASN 150 -0.45507
-106 THR 148 ASN 150 -0.92013
-107 THR 148 GLN 151 -0.34044
-108 ARG 149 GLN 151 -1.35385
-109 ARG 149 GLY 152 -0.44819
-110 ASN 150 GLY 152 -1.01929
-111 ASN 150 ASP 153 -0.35584
-112 GLN 151 ASP 153 -1.18420
-113 GLN 151 HIS 154 -0.57480
-114 GLY 152 HIS 154 -1.73609
-115 GLY 152 LEU 155 -0.77688
-116 ASP 153 LEU 155 -1.33104
-117 ASP 153 LEU 156 -0.59059
-118 HIS 154 LEU 156 -1.09434
-119 HIS 154 HIS 157 -0.57305
-120 LEU 155 HIS 157 -1.02404
-121 LEU 155 SER 158 -0.49431
-122 LEU 156 SER 158 -0.89051
-123 LEU 156 THR 159 -0.47289
-124 HIS 157 THR 159 -0.94881
-125 SER 158 ARG 160 -0.60268
-126 SER 158 LYS 161 -0.40385
-127 THR 159 LYS 161 -1.31068
-128 THR 159 GLN 162 -0.33878
-129 ARG 160 GLN 162 -0.55485
-130 LYS 161 VAL 163 -1.26116
-131 LYS 161 GLU 164 -0.43410
-132 GLN 162 GLU 164 -1.00819
-133 GLN 162 GLU 165 -0.40833
-134 VAL 163 GLU 165 -1.29906
-135 VAL 163 ALA 166 -0.44641
-136 GLU 164 ALA 166 -1.08877
-137 ALA 166 ASP 168 -1.00062
-138 ALA 166 LYS 169 -0.48928
-139 GLY 167 LYS 169 -0.68806
-140 PRO 171 ASP 173 -1.20496
-141 PRO 171 ASP 174 -0.62896
-142 ALA 172 ASP 174 -1.37534
-143 ALA 172 LYS 175 -0.46890
-144 ASP 173 LYS 175 -0.86599
-145 ASP 174 THR 176 -0.79431
-146 ASP 174 ALA 177 -0.32888
-147 LYS 175 ALA 177 -0.90161
-148 LYS 175 ILE 178 -0.42621
-149 THR 176 ILE 178 -1.02368
-150 THR 176 GLU 179 -0.38003
-151 ALA 177 GLU 179 -0.91776
-152 ALA 177 SER 180 -0.48713
-153 ILE 178 SER 180 -1.30638
-154 ILE 178 ALA 181 -0.59571
-155 GLU 179 ALA 181 -1.07979
-156 GLU 179 LEU 182 -0.44864
-157 SER 180 LEU 182 -1.06335
-158 SER 180 THR 183 -0.44550
-159 ALA 181 THR 183 -1.11959
-160 ALA 181 ALA 184 -0.49788
-161 LEU 182 ALA 184 -1.15634
-162 LEU 182 LEU 185 -0.50019
-163 THR 183 LEU 185 -1.16174
-164 THR 183 GLU 186 -0.44311
-165 ALA 184 GLU 186 -1.12918
-166 ALA 184 THR 187 -0.59006
-167 LEU 185 THR 187 -1.39896
-168 LEU 185 ALA 188 -0.59089
-169 GLU 186 ALA 188 -1.14343
-170 GLU 186 LEU 189 -0.36917
-171 THR 187 LEU 189 -1.04170
-172 ALA 188 LYS 190 -0.70027
-173 ASP 193 ALA 195 -1.02776
-174 ASP 193 ALA 196 -0.41166
-175 LYS 194 ALA 196 -1.17648
-176 LYS 194 ILE 197 -0.57937
-177 ALA 195 ILE 197 -1.34356
-178 ALA 195 GLU 198 -0.78959
-179 ALA 196 GLU 198 -1.35758
-180 ALA 196 ALA 199 -0.46735
-181 ILE 197 ALA 199 -0.88431
-182 ILE 197 LYS 200 -0.46731
-183 GLU 198 LYS 200 -1.18669
-184 GLU 198 MET 201 -0.39887
-185 ALA 199 MET 201 -0.87604
-186 ALA 199 GLN 202 -0.39568
-187 LYS 200 GLN 202 -1.53632
-188 LYS 200 GLU 203 -0.53237
-189 MET 201 GLU 203 -1.22271
-190 MET 201 LEU 204 -0.55953
-191 GLN 202 LEU 204 -1.66065
-192 GLN 202 ALA 205 -0.76336
-193 GLU 203 ALA 205 -1.34684
-194 GLU 203 GLN 206 -0.38051
-195 LEU 204 GLN 206 -0.90807
-196 LEU 204 VAL 207 -0.35068
-197 ALA 205 VAL 207 -0.64589
-198 SER 208 LYS 210 -0.94138
-199 SER 208 LEU 211 -0.40364
-200 GLN 209 LEU 211 -0.89975
-201 GLN 209 MET 212 -0.36530
-202 LYS 210 MET 212 -1.14276
-203 LYS 210 GLU 213 -0.48128
-204 LEU 211 GLU 213 -1.33642
-205 LEU 211 ILE 214 -0.70170
-206 MET 212 ILE 214 -1.28635
-207 MET 212 ALA 215 -0.62348
-208 GLU 213 ALA 215 -1.06875
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 173 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 94 100 115 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 95 101 116 110
- helix 122 133
- helix 136 161
- helix 174 191
- helix 194 209
- helix 210 216
- roznica 0.355808642446321 1
- roznica 0.356028991290523 1
- roznica 0.356259983371578 1
- roznica 0.356501601599185 1
- roznica 0.356753805227582 1
- roznica 0.357016529293610 1
- roznica 0.357289684297812 1
- roznica 0.357573156151078 1
- roznica 0.357866806392513 1
- roznica 0.358170472628838 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 GLY 19 ALA 61
- 54 VAL 20 LYS 59
- 55 VAL 20 ARG 60
- 56 THR 23 ILE 25
- 57 ALA 26 ASN 28
- 58 LYS 27 THR 29
- 59 THR 30 PRO 32
- 60 ILE 31 ILE 91
- 61 ILE 31 ASP 92
- 62 PRO 32 ASP 90
- 63 PRO 32 ILE 91
- 64 THR 33 PHE 89
- 65 THR 33 ASP 90
- 66 LYS 34 THR 88
- 67 LYS 34 PHE 89
- 68 HIS 35 VAL 87
- 69 HIS 35 THR 88
- 70 SER 36 GLU 86
- 71 SER 36 VAL 87
- 72 GLN 37 GLU 86
- 73 VAL 38 GLN 84
- 74 VAL 38 ASN 218
- 75 PHE 39 PRO 83
- 76 PHE 39 GLN 84
- 77 PHE 39 ASN 218
- 78 PHE 39 ARG 219
- 79 PHE 39 LEU 220
- 80 SER 40 ARG 80
- 81 SER 40 GLY 81
- 82 SER 40 MET 82
- 83 SER 40 PRO 83
- 84 SER 40 ARG 219
- 85 SER 40 LEU 220
- 86 THR 41 GLU 43
- 87 THR 41 ARG 80
- 88 THR 41 LEU 220
- 89 THR 41 LEU 221
- 90 ALA 42 ARG 80
- 91 GLU 43 ASN 45
- 92 GLU 43 PRO 79
- 93 ASP 44 GLN 46
- 94 ASP 44 PRO 77
- 95 ASP 44 ALA 78
- 96 ASP 44 PRO 79
- 97 ASN 45 SER 47
- 98 ASN 45 PRO 77
- 99 GLN 46 ALA 48
-100 SER 47 ASP 73
-101 SER 47 GLY 74
-102 ALA 48 ASN 71
-103 ALA 48 LEU 72
-104 ALA 48 ASP 73
-105 ALA 48 THR 223
-106 VAL 49 PHE 70
-107 VAL 49 ASN 71
-108 VAL 49 LEU 222
-109 VAL 49 THR 223
-110 SER 50 GLN 69
-111 SER 50 PHE 70
-112 SER 50 ASN 71
-113 ILE 51 GLY 68
-114 ILE 51 GLN 69
-115 ILE 51 PHE 70
-116 HIS 52 SER 66
-117 HIS 52 LEU 67
-118 HIS 52 GLY 68
-119 HIS 52 GLN 69
-120 VAL 53 LYS 65
-121 VAL 53 SER 66
-122 VAL 53 LEU 67
-123 LEU 54 ASN 64
-124 LEU 54 LYS 65
-125 LEU 54 SER 66
-126 GLN 55 ASN 64
-127 GLY 56 ARG 58
-128 GLU 57 LYS 59
-129 ARG 58 ARG 60
-130 LYS 59 ALA 61
-131 ARG 60 ALA 62
-132 ARG 60 ASP 63
-133 ALA 61 ASP 63
-134 ALA 62 ASN 64
-135 LYS 65 LEU 67
-136 SER 66 GLY 68
-137 ILE 75 PRO 77
-138 ALA 78 ARG 80
-139 PRO 79 GLY 81
-140 ARG 80 MET 82
-141 GLY 81 PRO 83
-142 ILE 85 ALA 101
-143 ILE 85 LYS 102
-144 GLU 86 SER 100
-145 GLU 86 ALA 101
-146 VAL 87 VAL 99
-147 VAL 87 SER 100
-148 THR 88 HIS 98
-149 THR 88 VAL 99
-150 PHE 89 LEU 97
-151 PHE 89 HIS 98
-152 ASP 90 ILE 96
-153 ASP 90 LEU 97
-154 ILE 91 ALA 93
-155 ILE 91 ASP 94
-156 ILE 91 GLY 95
-157 ILE 91 ILE 96
-158 ILE 91 LEU 97
-159 ASP 92 ASP 94
-160 ASP 92 GLY 95
-161 ALA 93 GLY 95
-162 ASP 94 ILE 96
-163 GLY 95 LYS 115
-164 ILE 96 THR 113
-165 ILE 96 ILE 114
-166 ILE 96 LYS 115
-167 LEU 97 ILE 112
-168 LEU 97 THR 113
-169 HIS 98 LYS 111
-170 HIS 98 ILE 112
-171 HIS 98 THR 113
-172 VAL 99 GLN 110
-173 VAL 99 LYS 111
-174 SER 100 GLU 109
-175 SER 100 GLN 110
-176 ALA 101 LYS 108
-177 ALA 101 GLU 109
-178 LYS 102 LYS 104
-179 LYS 102 SER 106
-180 LYS 102 GLY 107
-181 LYS 102 LYS 108
-182 ASP 103 ASN 105
-183 ASP 103 SER 106
-184 LYS 104 SER 106
-185 ASN 105 GLY 107
-186 ILE 114 ALA 116
-187 LYS 115 SER 117
-188 ALA 116 SER 118
-189 LEU 120 GLU 122
-190 LEU 120 ASP 123
-191 LEU 120 GLU 124
-192 ASN 121 ASP 123
-193 ASN 121 GLU 124
-194 ASN 121 ILE 125
-195 GLU 122 GLU 124
-196 GLU 122 ILE 125
-197 ASP 123 ILE 125
-198 ASP 123 GLN 126
-199 ASP 123 LYS 127
-200 GLU 124 GLN 126
-201 GLU 124 LYS 127
-202 ILE 125 LYS 127
-203 ILE 125 MET 128
-204 GLN 126 MET 128
-205 GLN 126 VAL 129
-206 GLN 126 ARG 130
-207 LYS 127 VAL 129
-208 LYS 127 ARG 130
-209 LYS 127 ASP 131
-210 MET 128 ARG 130
-211 MET 128 ASP 131
-212 VAL 129 ASP 131
-213 VAL 129 ALA 132
-214 ARG 130 ALA 132
-215 ARG 130 GLU 133
-216 ASP 131 GLU 133
-217 ASP 131 ALA 134
-218 ASP 131 ASN 135
-219 ALA 132 ALA 134
-220 ALA 132 ASN 135
-221 GLU 133 ASN 135
-222 ALA 134 ALA 136
-223 ASN 135 GLU 137
-224 ASN 135 ALA 138
-225 ASN 135 ASP 139
-226 ALA 136 ALA 138
-227 ALA 136 ASP 139
-228 GLU 137 ASP 139
-229 GLU 137 ARG 140
-230 GLU 137 LYS 141
-231 ALA 138 ARG 140
-232 ALA 138 LYS 141
-233 ALA 138 PHE 142
-234 ASP 139 LYS 141
-235 ASP 139 PHE 142
-236 ASP 139 GLU 143
-237 ARG 140 PHE 142
-238 ARG 140 GLU 143
-239 LYS 141 GLU 143
-240 LYS 141 GLU 144
-241 PHE 142 GLU 144
-242 PHE 142 LEU 145
-243 GLU 143 LEU 145
-244 GLU 143 VAL 146
-245 GLU 144 VAL 146
-246 GLU 144 GLN 147
-247 LEU 145 GLN 147
-248 LEU 145 THR 148
-249 LEU 145 ARG 149
-250 VAL 146 THR 148
-251 VAL 146 ARG 149
-252 VAL 146 ASN 150
-253 GLN 147 ARG 149
-254 GLN 147 ASN 150
-255 THR 148 ASN 150
-256 THR 148 GLN 151
-257 ARG 149 GLN 151
-258 ARG 149 GLY 152
-259 ASN 150 GLY 152
-260 ASN 150 ASP 153
-261 GLN 151 ASP 153
-262 GLN 151 HIS 154
-263 GLN 151 LEU 155
-264 GLY 152 HIS 154
-265 GLY 152 LEU 155
-266 GLY 152 LEU 156
-267 ASP 153 LEU 155
-268 ASP 153 LEU 156
-269 ASP 153 HIS 157
-270 HIS 154 LEU 156
-271 HIS 154 HIS 157
-272 HIS 154 SER 158
-273 LEU 155 HIS 157
-274 LEU 155 SER 158
-275 LEU 155 THR 159
-276 LEU 156 SER 158
-277 LEU 156 THR 159
-278 HIS 157 THR 159
-279 HIS 157 ARG 160
-280 SER 158 ARG 160
-281 SER 158 LYS 161
-282 SER 158 GLN 162
-283 THR 159 LYS 161
-284 THR 159 GLN 162
-285 ARG 160 GLN 162
-286 ARG 160 VAL 163
-287 LYS 161 VAL 163
-288 LYS 161 GLU 164
-289 GLN 162 GLU 164
-290 GLN 162 GLU 165
-291 VAL 163 GLU 165
-292 VAL 163 ALA 166
-293 GLU 164 ALA 166
-294 GLU 165 GLY 167
-295 ALA 166 ASP 168
-296 ALA 166 LYS 169
-297 GLY 167 LYS 169
-298 ASP 168 LEU 170
-299 LEU 170 ALA 172
-300 LEU 170 ASP 173
-301 LEU 170 ASP 174
-302 PRO 171 ASP 173
-303 PRO 171 ASP 174
-304 PRO 171 LYS 175
-305 ALA 172 ASP 174
-306 ALA 172 LYS 175
-307 ASP 173 LYS 175
-308 ASP 173 THR 176
-309 ASP 174 THR 176
-310 ASP 174 ALA 177
-311 LYS 175 ALA 177
-312 LYS 175 ILE 178
-313 THR 176 ILE 178
-314 THR 176 GLU 179
-315 ALA 177 GLU 179
-316 ALA 177 SER 180
-317 ALA 177 ALA 181
-318 ILE 178 SER 180
-319 ILE 178 ALA 181
-320 ILE 178 LEU 182
-321 GLU 179 ALA 181
-322 GLU 179 LEU 182
-323 SER 180 LEU 182
-324 SER 180 THR 183
-325 ALA 181 THR 183
-326 ALA 181 ALA 184
-327 ALA 181 LEU 185
-328 LEU 182 ALA 184
-329 LEU 182 LEU 185
-330 THR 183 LEU 185
-331 THR 183 GLU 186
-332 THR 183 THR 187
-333 ALA 184 GLU 186
-334 ALA 184 THR 187
-335 ALA 184 ALA 188
-336 LEU 185 THR 187
-337 LEU 185 ALA 188
-338 GLU 186 ALA 188
-339 GLU 186 LEU 189
-340 THR 187 LEU 189
-341 THR 187 LYS 190
-342 ALA 188 LYS 190
-343 LEU 189 GLY 191
-344 GLY 191 ASP 193
-345 GLU 192 LYS 194
-346 ASP 193 ALA 195
-347 ASP 193 ALA 196
-348 LYS 194 ALA 196
-349 LYS 194 ILE 197
-350 LYS 194 GLU 198
-351 ALA 195 ILE 197
-352 ALA 195 GLU 198
-353 ALA 195 ALA 199
-354 ALA 196 GLU 198
-355 ALA 196 ALA 199
-356 ALA 196 LYS 200
-357 ILE 197 ALA 199
-358 ILE 197 LYS 200
-359 GLU 198 LYS 200
-360 GLU 198 MET 201
-361 ALA 199 MET 201
-362 ALA 199 GLN 202
-363 LYS 200 GLN 202
-364 LYS 200 GLU 203
-365 MET 201 GLU 203
-366 MET 201 LEU 204
-367 MET 201 ALA 205
-368 GLN 202 LEU 204
-369 GLN 202 ALA 205
-370 GLN 202 GLN 206
-371 GLU 203 ALA 205
-372 GLU 203 GLN 206
-373 LEU 204 GLN 206
-374 LEU 204 VAL 207
-375 ALA 205 VAL 207
-376 ALA 205 SER 208
-377 GLN 206 SER 208
-378 VAL 207 GLN 209
-379 SER 208 LYS 210
-380 SER 208 LEU 211
-381 GLN 209 LEU 211
-382 GLN 209 MET 212
-383 LYS 210 MET 212
-384 LYS 210 GLU 213
-385 LYS 210 ILE 214
-386 LEU 211 GLU 213
-387 LEU 211 ILE 214
-388 LEU 211 ALA 215
-389 MET 212 ILE 214
-390 MET 212 ALA 215
-391 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -211.231603867984
- VDW energy between peptide-group centers: -393.637030434302
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.54736
- 2 VAL 7 ASN 28 -0.57471
- 3 VAL 7 THR 29 -0.59407
- 4 PRO 9 LYS 27 -0.38469
- 5 LEU 10 ALA 26 -0.42786
- 6 LEU 10 GLN 55 -0.50620
- 7 LEU 10 GLY 56 -0.30360
- 8 SER 11 ILE 25 -0.74938
- 9 SER 11 GLN 55 -0.88817
- 10 LEU 12 THR 23 -0.49339
- 11 LEU 12 LEU 24 -0.39925
- 12 LEU 12 LEU 54 -0.68917
- 13 GLY 13 MET 21 -0.31755
- 14 GLY 13 THR 22 -0.40786
- 15 GLY 13 VAL 53 -0.57489
- 16 ILE 14 MET 21 -0.41927
- 17 GLU 15 GLY 19 -0.46489
- 18 GLU 15 VAL 20 -0.83337
- 19 THR 16 GLY 18 -1.27695
- 20 THR 16 LEU 221 -0.30963
- 21 GLY 19 ARG 60 -0.66565
- 22 VAL 20 LYS 59 -0.43990
- 23 VAL 20 ARG 60 -0.59954
- 24 ALA 26 ASN 28 -0.51079
- 25 PRO 32 ILE 91 -0.38227
- 26 THR 33 ASP 90 -0.48156
- 27 LYS 34 THR 88 -0.32682
- 28 LYS 34 PHE 89 -0.46699
- 29 HIS 35 THR 88 -0.46009
- 30 SER 36 VAL 87 -0.39685
- 31 PHE 39 ARG 219 -0.78605
- 32 SER 40 LEU 220 -0.32476
- 33 THR 41 LEU 220 -0.32453
- 34 GLU 43 ASN 45 -0.77246
- 35 GLU 43 PRO 79 -0.49905
- 36 ASP 44 ALA 78 -0.30205
- 37 SER 47 ASP 73 -0.34345
- 38 SER 47 GLY 74 -0.36633
- 39 ALA 48 LEU 72 -0.44780
- 40 VAL 49 THR 223 -0.80708
- 41 SER 50 PHE 70 -0.76827
- 42 ILE 51 GLN 69 -0.98659
- 43 HIS 52 GLY 68 -0.62080
- 44 VAL 53 SER 66 -0.85517
- 45 LEU 54 ASN 64 -0.31997
- 46 LEU 54 LYS 65 -0.54388
- 47 GLN 55 ASN 64 -0.31197
- 48 ARG 60 ALA 62 -0.92736
- 49 ALA 61 ASP 63 -0.87394
- 50 ILE 85 ALA 101 -0.47469
- 51 ILE 85 LYS 102 -0.30229
- 52 GLU 86 ALA 101 -0.32407
- 53 PHE 89 HIS 98 -0.42308
- 54 ASP 90 LEU 97 -0.64241
- 55 ILE 91 GLY 95 -0.45862
- 56 ILE 91 ILE 96 -0.43832
- 57 ASP 92 ASP 94 -0.86165
- 58 ILE 96 ILE 114 -0.33953
- 59 LEU 97 THR 113 -0.57028
- 60 HIS 98 ILE 112 -0.59092
- 61 VAL 99 LYS 111 -0.45518
- 62 SER 100 GLU 109 -0.37503
- 63 SER 100 GLN 110 -0.51998
- 64 ALA 101 LYS 108 -0.31470
- 65 LYS 102 GLY 107 -0.49264
- 66 ASP 103 ASN 105 -0.69662
- 67 LYS 115 SER 117 -0.89454
- 68 LEU 120 GLU 124 -0.41991
- 69 ASN 121 ASP 123 -1.03931
- 70 ASN 121 GLU 124 -0.55300
- 71 GLU 122 GLU 124 -1.30512
- 72 GLU 122 ILE 125 -0.53936
- 73 ASP 123 ILE 125 -1.20522
- 74 ASP 123 GLN 126 -0.53708
- 75 GLU 124 GLN 126 -1.64890
- 76 GLU 124 LYS 127 -0.69236
- 77 ILE 125 LYS 127 -1.41003
- 78 ILE 125 MET 128 -0.39692
- 79 GLN 126 MET 128 -1.09526
- 80 GLN 126 VAL 129 -0.59244
- 81 LYS 127 VAL 129 -1.49710
- 82 LYS 127 ARG 130 -0.48163
- 83 MET 128 ARG 130 -0.74551
- 84 MET 128 ASP 131 -0.40041
- 85 VAL 129 ASP 131 -1.03093
- 86 ARG 130 ALA 132 -0.62004
- 87 ARG 130 GLU 133 -0.32116
- 88 ASP 131 GLU 133 -1.44549
- 89 ASP 131 ALA 134 -0.44554
- 90 ALA 132 ALA 134 -0.89941
- 91 ALA 132 ASN 135 -0.50360
- 92 GLU 133 ASN 135 -1.16876
- 93 ASN 135 GLU 137 -1.42324
- 94 ASN 135 ALA 138 -0.54679
- 95 ALA 136 ALA 138 -1.04844
- 96 ALA 136 ASP 139 -0.51011
- 97 GLU 137 ASP 139 -1.56359
- 98 GLU 137 ARG 140 -0.57738
- 99 ALA 138 ARG 140 -1.28284
-100 ALA 138 LYS 141 -0.60291
-101 ASP 139 LYS 141 -1.23287
-102 ASP 139 PHE 142 -0.45936
-103 ARG 140 PHE 142 -0.82382
-104 ARG 140 GLU 143 -0.50747
-105 LYS 141 GLU 143 -1.55428
-106 LYS 141 GLU 144 -0.41202
-107 PHE 142 GLU 144 -0.82641
-108 PHE 142 LEU 145 -0.36922
-109 GLU 143 LEU 145 -1.31521
-110 GLU 143 VAL 146 -0.38502
-111 GLU 144 VAL 146 -0.77312
-112 GLU 144 GLN 147 -0.35009
-113 LEU 145 GLN 147 -1.02494
-114 LEU 145 THR 148 -0.38843
-115 VAL 146 THR 148 -0.75507
-116 VAL 146 ARG 149 -0.47842
-117 GLN 147 ARG 149 -1.24238
-118 GLN 147 ASN 150 -0.45453
-119 THR 148 ASN 150 -0.92731
-120 THR 148 GLN 151 -0.33964
-121 ARG 149 GLN 151 -1.37805
-122 ARG 149 GLY 152 -0.45270
-123 ASN 150 GLY 152 -1.01572
-124 ASN 150 ASP 153 -0.35279
-125 GLN 151 ASP 153 -1.17531
-126 GLN 151 HIS 154 -0.57459
-127 GLY 152 HIS 154 -1.73316
-128 GLY 152 LEU 155 -0.78374
-129 ASP 153 LEU 155 -1.33948
-130 ASP 153 LEU 156 -0.59793
-131 HIS 154 LEU 156 -1.09890
-132 HIS 154 HIS 157 -0.57263
-133 LEU 155 HIS 157 -1.01565
-134 LEU 155 SER 158 -0.48750
-135 LEU 156 SER 158 -0.88485
-136 LEU 156 THR 159 -0.47182
-137 HIS 157 THR 159 -0.94494
-138 SER 158 ARG 160 -0.59221
-139 SER 158 LYS 161 -0.40314
-140 THR 159 LYS 161 -1.33301
-141 THR 159 GLN 162 -0.34258
-142 ARG 160 GLN 162 -0.55598
-143 LYS 161 VAL 163 -1.27709
-144 LYS 161 GLU 164 -0.43473
-145 GLN 162 GLU 164 -0.99849
-146 GLN 162 GLU 165 -0.40267
-147 VAL 163 GLU 165 -1.28760
-148 VAL 163 ALA 166 -0.44255
-149 GLU 164 ALA 166 -1.11493
-150 ALA 166 ASP 168 -1.00697
-151 ALA 166 LYS 169 -0.48811
-152 GLY 167 LYS 169 -0.68615
-153 PRO 171 ASP 173 -1.20391
-154 PRO 171 ASP 174 -0.62894
-155 ALA 172 ASP 174 -1.37866
-156 ALA 172 LYS 175 -0.46856
-157 ASP 173 LYS 175 -0.86192
-158 ASP 174 THR 176 -0.80108
-159 ASP 174 ALA 177 -0.32938
-160 LYS 175 ALA 177 -0.90073
-161 LYS 175 ILE 178 -0.42792
-162 THR 176 ILE 178 -1.02429
-163 THR 176 GLU 179 -0.37834
-164 ALA 177 GLU 179 -0.91841
-165 ALA 177 SER 180 -0.48598
-166 ILE 178 SER 180 -1.30586
-167 ILE 178 ALA 181 -0.59454
-168 GLU 179 ALA 181 -1.08284
-169 GLU 179 LEU 182 -0.45060
-170 SER 180 LEU 182 -1.07749
-171 SER 180 THR 183 -0.44504
-172 ALA 181 THR 183 -1.10904
-173 ALA 181 ALA 184 -0.49370
-174 LEU 182 ALA 184 -1.15075
-175 LEU 182 LEU 185 -0.49767
-176 THR 183 LEU 185 -1.15924
-177 THR 183 GLU 186 -0.44252
-178 ALA 184 GLU 186 -1.12843
-179 ALA 184 THR 187 -0.59091
-180 LEU 185 THR 187 -1.39120
-181 LEU 185 ALA 188 -0.58765
-182 GLU 186 ALA 188 -1.14027
-183 GLU 186 LEU 189 -0.37081
-184 THR 187 LEU 189 -1.04277
-185 ALA 188 LYS 190 -0.70231
-186 ASP 193 ALA 195 -1.01580
-187 ASP 193 ALA 196 -0.40875
-188 LYS 194 ALA 196 -1.17412
-189 LYS 194 ILE 197 -0.58299
-190 ALA 195 ILE 197 -1.35129
-191 ALA 195 GLU 198 -0.79221
-192 ALA 196 GLU 198 -1.35700
-193 ALA 196 ALA 199 -0.46978
-194 ILE 197 ALA 199 -0.88271
-195 ILE 197 LYS 200 -0.47111
-196 GLU 198 LYS 200 -1.20382
-197 GLU 198 MET 201 -0.40180
-198 ALA 199 MET 201 -0.87489
-199 ALA 199 GLN 202 -0.39438
-200 LYS 200 GLN 202 -1.51347
-201 LYS 200 GLU 203 -0.52763
-202 MET 201 GLU 203 -1.21677
-203 MET 201 LEU 204 -0.56012
-204 GLN 202 LEU 204 -1.66586
-205 GLN 202 ALA 205 -0.77306
-206 GLU 203 ALA 205 -1.36272
-207 GLU 203 GLN 206 -0.38171
-208 LEU 204 GLN 206 -0.90266
-209 LEU 204 VAL 207 -0.34995
-210 ALA 205 VAL 207 -0.64483
-211 SER 208 LYS 210 -0.94108
-212 SER 208 LEU 211 -0.40187
-213 GLN 209 LEU 211 -0.89802
-214 GLN 209 MET 212 -0.36663
-215 LYS 210 MET 212 -1.15394
-216 LYS 210 GLU 213 -0.48669
-217 LEU 211 GLU 213 -1.34522
-218 LEU 211 ILE 214 -0.70783
-219 MET 212 ILE 214 -1.29371
-220 MET 212 ALA 215 -0.62379
-221 GLU 213 ALA 215 -1.06122
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.54736
- 2 VAL 7 THR 29 -0.59407
- 3 PRO 9 LYS 27 -0.38469
- 4 LEU 10 ALA 26 -0.42786
- 5 LEU 10 GLY 56 -0.30360
- 6 SER 11 ILE 25 -0.74938
- 7 SER 11 GLN 55 -0.88817
- 8 LEU 12 THR 23 -0.49339
- 9 LEU 12 LEU 54 -0.68917
- 10 GLY 13 THR 22 -0.40786
- 11 GLY 13 VAL 53 -0.57489
- 12 ILE 14 MET 21 -0.41927
- 13 GLU 15 VAL 20 -0.83337
- 14 THR 16 GLY 18 -1.27695
- 15 THR 16 LEU 221 -0.30963
- 16 GLY 19 ARG 60 -0.66565
- 17 VAL 20 LYS 59 -0.43990
- 18 ALA 26 ASN 28 -0.51079
- 19 PRO 32 ILE 91 -0.38227
- 20 THR 33 ASP 90 -0.48156
- 21 LYS 34 PHE 89 -0.46699
- 22 HIS 35 THR 88 -0.46009
- 23 SER 36 VAL 87 -0.39685
- 24 PHE 39 ARG 219 -0.78605
- 25 SER 40 LEU 220 -0.32476
- 26 GLU 43 ASN 45 -0.77246
- 27 GLU 43 PRO 79 -0.49905
- 28 ASP 44 ALA 78 -0.30205
- 29 SER 47 GLY 74 -0.36633
- 30 ALA 48 LEU 72 -0.44780
- 31 VAL 49 THR 223 -0.80708
- 32 SER 50 PHE 70 -0.76827
- 33 ILE 51 GLN 69 -0.98659
- 34 HIS 52 GLY 68 -0.62080
- 35 VAL 53 SER 66 -0.85517
- 36 LEU 54 LYS 65 -0.54388
- 37 GLN 55 ASN 64 -0.31197
- 38 ARG 60 ALA 62 -0.92736
- 39 ALA 61 ASP 63 -0.87394
- 40 ILE 85 ALA 101 -0.47469
- 41 PHE 89 HIS 98 -0.42308
- 42 ASP 90 LEU 97 -0.64241
- 43 ILE 91 GLY 95 -0.45862
- 44 ASP 92 ASP 94 -0.86165
- 45 ILE 96 ILE 114 -0.33953
- 46 LEU 97 THR 113 -0.57028
- 47 HIS 98 ILE 112 -0.59092
- 48 VAL 99 LYS 111 -0.45518
- 49 SER 100 GLN 110 -0.51998
- 50 ALA 101 LYS 108 -0.31470
- 51 LYS 102 GLY 107 -0.49264
- 52 ASP 103 ASN 105 -0.69662
- 53 LYS 115 SER 117 -0.89454
- 54 LEU 120 GLU 124 -0.41991
- 55 ASN 121 ASP 123 -1.03931
- 56 ASN 121 GLU 124 -0.55300
- 57 GLU 122 GLU 124 -1.30512
- 58 GLU 122 ILE 125 -0.53936
- 59 ASP 123 ILE 125 -1.20522
- 60 ASP 123 GLN 126 -0.53708
- 61 GLU 124 GLN 126 -1.64890
- 62 GLU 124 LYS 127 -0.69236
- 63 ILE 125 LYS 127 -1.41003
- 64 ILE 125 MET 128 -0.39692
- 65 GLN 126 MET 128 -1.09526
- 66 GLN 126 VAL 129 -0.59244
- 67 LYS 127 VAL 129 -1.49710
- 68 LYS 127 ARG 130 -0.48163
- 69 MET 128 ARG 130 -0.74551
- 70 MET 128 ASP 131 -0.40041
- 71 VAL 129 ASP 131 -1.03093
- 72 ARG 130 ALA 132 -0.62004
- 73 ARG 130 GLU 133 -0.32116
- 74 ASP 131 GLU 133 -1.44549
- 75 ASP 131 ALA 134 -0.44554
- 76 ALA 132 ALA 134 -0.89941
- 77 ALA 132 ASN 135 -0.50360
- 78 GLU 133 ASN 135 -1.16876
- 79 ASN 135 GLU 137 -1.42324
- 80 ASN 135 ALA 138 -0.54679
- 81 ALA 136 ALA 138 -1.04844
- 82 ALA 136 ASP 139 -0.51011
- 83 GLU 137 ASP 139 -1.56359
- 84 GLU 137 ARG 140 -0.57738
- 85 ALA 138 ARG 140 -1.28284
- 86 ALA 138 LYS 141 -0.60291
- 87 ASP 139 LYS 141 -1.23287
- 88 ASP 139 PHE 142 -0.45936
- 89 ARG 140 PHE 142 -0.82382
- 90 ARG 140 GLU 143 -0.50747
- 91 LYS 141 GLU 143 -1.55428
- 92 LYS 141 GLU 144 -0.41202
- 93 PHE 142 GLU 144 -0.82641
- 94 PHE 142 LEU 145 -0.36922
- 95 GLU 143 LEU 145 -1.31521
- 96 GLU 143 VAL 146 -0.38502
- 97 GLU 144 VAL 146 -0.77312
- 98 GLU 144 GLN 147 -0.35009
- 99 LEU 145 GLN 147 -1.02494
-100 LEU 145 THR 148 -0.38843
-101 VAL 146 THR 148 -0.75507
-102 VAL 146 ARG 149 -0.47842
-103 GLN 147 ARG 149 -1.24238
-104 GLN 147 ASN 150 -0.45453
-105 THR 148 ASN 150 -0.92731
-106 THR 148 GLN 151 -0.33964
-107 ARG 149 GLN 151 -1.37805
-108 ARG 149 GLY 152 -0.45270
-109 ASN 150 GLY 152 -1.01572
-110 ASN 150 ASP 153 -0.35279
-111 GLN 151 ASP 153 -1.17531
-112 GLN 151 HIS 154 -0.57459
-113 GLY 152 HIS 154 -1.73316
-114 GLY 152 LEU 155 -0.78374
-115 ASP 153 LEU 155 -1.33948
-116 ASP 153 LEU 156 -0.59793
-117 HIS 154 LEU 156 -1.09890
-118 HIS 154 HIS 157 -0.57263
-119 LEU 155 HIS 157 -1.01565
-120 LEU 155 SER 158 -0.48750
-121 LEU 156 SER 158 -0.88485
-122 LEU 156 THR 159 -0.47182
-123 HIS 157 THR 159 -0.94494
-124 SER 158 ARG 160 -0.59221
-125 SER 158 LYS 161 -0.40314
-126 THR 159 LYS 161 -1.33301
-127 THR 159 GLN 162 -0.34258
-128 ARG 160 GLN 162 -0.55598
-129 LYS 161 VAL 163 -1.27709
-130 LYS 161 GLU 164 -0.43473
-131 GLN 162 GLU 164 -0.99849
-132 GLN 162 GLU 165 -0.40267
-133 VAL 163 GLU 165 -1.28760
-134 VAL 163 ALA 166 -0.44255
-135 GLU 164 ALA 166 -1.11493
-136 ALA 166 ASP 168 -1.00697
-137 ALA 166 LYS 169 -0.48811
-138 GLY 167 LYS 169 -0.68615
-139 PRO 171 ASP 173 -1.20391
-140 PRO 171 ASP 174 -0.62894
-141 ALA 172 ASP 174 -1.37866
-142 ALA 172 LYS 175 -0.46856
-143 ASP 173 LYS 175 -0.86192
-144 ASP 174 THR 176 -0.80108
-145 ASP 174 ALA 177 -0.32938
-146 LYS 175 ALA 177 -0.90073
-147 LYS 175 ILE 178 -0.42792
-148 THR 176 ILE 178 -1.02429
-149 THR 176 GLU 179 -0.37834
-150 ALA 177 GLU 179 -0.91841
-151 ALA 177 SER 180 -0.48598
-152 ILE 178 SER 180 -1.30586
-153 ILE 178 ALA 181 -0.59454
-154 GLU 179 ALA 181 -1.08284
-155 GLU 179 LEU 182 -0.45060
-156 SER 180 LEU 182 -1.07749
-157 SER 180 THR 183 -0.44504
-158 ALA 181 THR 183 -1.10904
-159 ALA 181 ALA 184 -0.49370
-160 LEU 182 ALA 184 -1.15075
-161 LEU 182 LEU 185 -0.49767
-162 THR 183 LEU 185 -1.15924
-163 THR 183 GLU 186 -0.44252
-164 ALA 184 GLU 186 -1.12843
-165 ALA 184 THR 187 -0.59091
-166 LEU 185 THR 187 -1.39120
-167 LEU 185 ALA 188 -0.58765
-168 GLU 186 ALA 188 -1.14027
-169 GLU 186 LEU 189 -0.37081
-170 THR 187 LEU 189 -1.04277
-171 ALA 188 LYS 190 -0.70231
-172 ASP 193 ALA 195 -1.01580
-173 ASP 193 ALA 196 -0.40875
-174 LYS 194 ALA 196 -1.17412
-175 LYS 194 ILE 197 -0.58299
-176 ALA 195 ILE 197 -1.35129
-177 ALA 195 GLU 198 -0.79221
-178 ALA 196 GLU 198 -1.35700
-179 ALA 196 ALA 199 -0.46978
-180 ILE 197 ALA 199 -0.88271
-181 ILE 197 LYS 200 -0.47111
-182 GLU 198 LYS 200 -1.20382
-183 GLU 198 MET 201 -0.40180
-184 ALA 199 MET 201 -0.87489
-185 ALA 199 GLN 202 -0.39438
-186 LYS 200 GLN 202 -1.51347
-187 LYS 200 GLU 203 -0.52763
-188 MET 201 GLU 203 -1.21677
-189 MET 201 LEU 204 -0.56012
-190 GLN 202 LEU 204 -1.66586
-191 GLN 202 ALA 205 -0.77306
-192 GLU 203 ALA 205 -1.36272
-193 GLU 203 GLN 206 -0.38171
-194 LEU 204 GLN 206 -0.90266
-195 LEU 204 VAL 207 -0.34995
-196 ALA 205 VAL 207 -0.64483
-197 SER 208 LYS 210 -0.94108
-198 SER 208 LEU 211 -0.40187
-199 GLN 209 LEU 211 -0.89802
-200 GLN 209 MET 212 -0.36663
-201 LYS 210 MET 212 -1.15394
-202 LYS 210 GLU 213 -0.48669
-203 LEU 211 GLU 213 -1.34522
-204 LEU 211 ILE 214 -0.70783
-205 MET 212 ILE 214 -1.29371
-206 MET 212 ALA 215 -0.62379
-207 GLU 213 ALA 215 -1.06122
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 173 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 95 100 114 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 96 101 115 110
- helix 122 133
- helix 136 161
- helix 174 191
- helix 194 209
- helix 210 216
- roznica 0.358484013839645 1
- roznica 0.358807177198850 1
- roznica 0.359139733368909 1
- roznica 0.359481432924073 1
- roznica 0.359832007723458 1
- roznica 0.360191172362875 1
- roznica 0.360558625719441 1
- roznica 0.360934052563303 1
- roznica 0.361317125167978 1
- roznica 0.361707504937872 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 GLY 19 ALA 61
- 54 VAL 20 LYS 59
- 55 VAL 20 ARG 60
- 56 THR 23 ILE 25
- 57 ALA 26 ASN 28
- 58 LYS 27 THR 29
- 59 THR 30 PRO 32
- 60 ILE 31 ILE 91
- 61 ILE 31 ASP 92
- 62 PRO 32 ASP 90
- 63 PRO 32 ILE 91
- 64 THR 33 PHE 89
- 65 THR 33 ASP 90
- 66 LYS 34 THR 88
- 67 LYS 34 PHE 89
- 68 HIS 35 VAL 87
- 69 HIS 35 THR 88
- 70 SER 36 GLU 86
- 71 SER 36 VAL 87
- 72 GLN 37 GLU 86
- 73 VAL 38 GLN 84
- 74 VAL 38 ASN 218
- 75 PHE 39 PRO 83
- 76 PHE 39 GLN 84
- 77 PHE 39 ASN 218
- 78 PHE 39 ARG 219
- 79 PHE 39 LEU 220
- 80 SER 40 ALA 42
- 81 SER 40 ARG 80
- 82 SER 40 GLY 81
- 83 SER 40 MET 82
- 84 SER 40 PRO 83
- 85 SER 40 ARG 219
- 86 SER 40 LEU 220
- 87 THR 41 GLU 43
- 88 THR 41 ARG 80
- 89 THR 41 LEU 220
- 90 THR 41 LEU 221
- 91 ALA 42 ARG 80
- 92 GLU 43 ASN 45
- 93 GLU 43 PRO 79
- 94 ASP 44 GLN 46
- 95 ASP 44 PRO 77
- 96 ASP 44 ALA 78
- 97 ASP 44 PRO 79
- 98 ASN 45 SER 47
- 99 ASN 45 PRO 77
-100 GLN 46 ALA 48
-101 SER 47 ASP 73
-102 SER 47 GLY 74
-103 ALA 48 ASN 71
-104 ALA 48 LEU 72
-105 ALA 48 ASP 73
-106 ALA 48 THR 223
-107 VAL 49 PHE 70
-108 VAL 49 ASN 71
-109 VAL 49 LEU 222
-110 VAL 49 THR 223
-111 SER 50 GLN 69
-112 SER 50 PHE 70
-113 ILE 51 GLY 68
-114 ILE 51 GLN 69
-115 ILE 51 PHE 70
-116 HIS 52 SER 66
-117 HIS 52 LEU 67
-118 HIS 52 GLY 68
-119 HIS 52 GLN 69
-120 VAL 53 LYS 65
-121 VAL 53 SER 66
-122 VAL 53 LEU 67
-123 LEU 54 ASN 64
-124 LEU 54 LYS 65
-125 LEU 54 SER 66
-126 GLN 55 ASN 64
-127 GLY 56 ARG 58
-128 GLU 57 LYS 59
-129 ARG 58 ARG 60
-130 LYS 59 ALA 61
-131 ARG 60 ALA 62
-132 ARG 60 ASP 63
-133 ALA 61 ASP 63
-134 ALA 62 ASN 64
-135 LYS 65 LEU 67
-136 SER 66 GLY 68
-137 ILE 75 PRO 77
-138 ALA 78 ARG 80
-139 PRO 79 GLY 81
-140 ARG 80 MET 82
-141 GLY 81 PRO 83
-142 ILE 85 ALA 101
-143 ILE 85 LYS 102
-144 GLU 86 SER 100
-145 GLU 86 ALA 101
-146 VAL 87 VAL 99
-147 VAL 87 SER 100
-148 THR 88 HIS 98
-149 THR 88 VAL 99
-150 PHE 89 LEU 97
-151 PHE 89 HIS 98
-152 ASP 90 ILE 96
-153 ASP 90 LEU 97
-154 ILE 91 ALA 93
-155 ILE 91 ASP 94
-156 ILE 91 GLY 95
-157 ILE 91 ILE 96
-158 ILE 91 LEU 97
-159 ASP 92 ASP 94
-160 ASP 92 GLY 95
-161 ALA 93 GLY 95
-162 ASP 94 ILE 96
-163 GLY 95 LYS 115
-164 ILE 96 THR 113
-165 ILE 96 ILE 114
-166 ILE 96 LYS 115
-167 LEU 97 ILE 112
-168 LEU 97 THR 113
-169 HIS 98 LYS 111
-170 HIS 98 ILE 112
-171 HIS 98 THR 113
-172 VAL 99 GLN 110
-173 VAL 99 LYS 111
-174 SER 100 GLU 109
-175 SER 100 GLN 110
-176 ALA 101 LYS 108
-177 ALA 101 GLU 109
-178 LYS 102 LYS 104
-179 LYS 102 SER 106
-180 LYS 102 GLY 107
-181 LYS 102 LYS 108
-182 ASP 103 ASN 105
-183 ASP 103 SER 106
-184 LYS 104 SER 106
-185 ASN 105 GLY 107
-186 ILE 114 ALA 116
-187 LYS 115 SER 117
-188 ALA 116 SER 118
-189 LEU 120 GLU 122
-190 LEU 120 ASP 123
-191 LEU 120 GLU 124
-192 ASN 121 ASP 123
-193 ASN 121 GLU 124
-194 ASN 121 ILE 125
-195 GLU 122 GLU 124
-196 GLU 122 ILE 125
-197 ASP 123 ILE 125
-198 ASP 123 GLN 126
-199 ASP 123 LYS 127
-200 GLU 124 GLN 126
-201 GLU 124 LYS 127
-202 ILE 125 LYS 127
-203 ILE 125 MET 128
-204 GLN 126 MET 128
-205 GLN 126 VAL 129
-206 GLN 126 ARG 130
-207 LYS 127 VAL 129
-208 LYS 127 ARG 130
-209 LYS 127 ASP 131
-210 MET 128 ARG 130
-211 MET 128 ASP 131
-212 VAL 129 ASP 131
-213 VAL 129 ALA 132
-214 ARG 130 ALA 132
-215 ARG 130 GLU 133
-216 ASP 131 GLU 133
-217 ASP 131 ALA 134
-218 ASP 131 ASN 135
-219 ALA 132 ALA 134
-220 ALA 132 ASN 135
-221 GLU 133 ASN 135
-222 ALA 134 ALA 136
-223 ASN 135 GLU 137
-224 ASN 135 ALA 138
-225 ASN 135 ASP 139
-226 ALA 136 ALA 138
-227 ALA 136 ASP 139
-228 GLU 137 ASP 139
-229 GLU 137 ARG 140
-230 GLU 137 LYS 141
-231 ALA 138 ARG 140
-232 ALA 138 LYS 141
-233 ALA 138 PHE 142
-234 ASP 139 LYS 141
-235 ASP 139 PHE 142
-236 ASP 139 GLU 143
-237 ARG 140 PHE 142
-238 ARG 140 GLU 143
-239 LYS 141 GLU 143
-240 LYS 141 GLU 144
-241 PHE 142 GLU 144
-242 PHE 142 LEU 145
-243 GLU 143 LEU 145
-244 GLU 143 VAL 146
-245 GLU 144 VAL 146
-246 GLU 144 GLN 147
-247 LEU 145 GLN 147
-248 LEU 145 THR 148
-249 LEU 145 ARG 149
-250 VAL 146 THR 148
-251 VAL 146 ARG 149
-252 VAL 146 ASN 150
-253 GLN 147 ARG 149
-254 GLN 147 ASN 150
-255 THR 148 ASN 150
-256 THR 148 GLN 151
-257 ARG 149 GLN 151
-258 ARG 149 GLY 152
-259 ASN 150 GLY 152
-260 ASN 150 ASP 153
-261 GLN 151 ASP 153
-262 GLN 151 HIS 154
-263 GLN 151 LEU 155
-264 GLY 152 HIS 154
-265 GLY 152 LEU 155
-266 GLY 152 LEU 156
-267 ASP 153 LEU 155
-268 ASP 153 LEU 156
-269 ASP 153 HIS 157
-270 HIS 154 LEU 156
-271 HIS 154 HIS 157
-272 HIS 154 SER 158
-273 LEU 155 HIS 157
-274 LEU 155 SER 158
-275 LEU 155 THR 159
-276 LEU 156 SER 158
-277 LEU 156 THR 159
-278 HIS 157 THR 159
-279 HIS 157 ARG 160
-280 SER 158 ARG 160
-281 SER 158 LYS 161
-282 SER 158 GLN 162
-283 THR 159 LYS 161
-284 THR 159 GLN 162
-285 ARG 160 GLN 162
-286 ARG 160 VAL 163
-287 LYS 161 VAL 163
-288 LYS 161 GLU 164
-289 GLN 162 GLU 164
-290 GLN 162 GLU 165
-291 VAL 163 GLU 165
-292 VAL 163 ALA 166
-293 GLU 164 ALA 166
-294 GLU 165 GLY 167
-295 ALA 166 ASP 168
-296 ALA 166 LYS 169
-297 GLY 167 LYS 169
-298 ASP 168 LEU 170
-299 LEU 170 ALA 172
-300 LEU 170 ASP 173
-301 LEU 170 ASP 174
-302 PRO 171 ASP 173
-303 PRO 171 ASP 174
-304 PRO 171 LYS 175
-305 ALA 172 ASP 174
-306 ALA 172 LYS 175
-307 ASP 173 LYS 175
-308 ASP 173 THR 176
-309 ASP 174 THR 176
-310 ASP 174 ALA 177
-311 LYS 175 ALA 177
-312 LYS 175 ILE 178
-313 THR 176 ILE 178
-314 THR 176 GLU 179
-315 ALA 177 GLU 179
-316 ALA 177 SER 180
-317 ALA 177 ALA 181
-318 ILE 178 SER 180
-319 ILE 178 ALA 181
-320 ILE 178 LEU 182
-321 GLU 179 ALA 181
-322 GLU 179 LEU 182
-323 SER 180 LEU 182
-324 SER 180 THR 183
-325 ALA 181 THR 183
-326 ALA 181 ALA 184
-327 ALA 181 LEU 185
-328 LEU 182 ALA 184
-329 LEU 182 LEU 185
-330 THR 183 LEU 185
-331 THR 183 GLU 186
-332 THR 183 THR 187
-333 ALA 184 GLU 186
-334 ALA 184 THR 187
-335 ALA 184 ALA 188
-336 LEU 185 THR 187
-337 LEU 185 ALA 188
-338 GLU 186 ALA 188
-339 GLU 186 LEU 189
-340 THR 187 LEU 189
-341 THR 187 LYS 190
-342 ALA 188 LYS 190
-343 LEU 189 GLY 191
-344 GLY 191 ASP 193
-345 GLU 192 LYS 194
-346 ASP 193 ALA 195
-347 ASP 193 ALA 196
-348 LYS 194 ALA 196
-349 LYS 194 ILE 197
-350 LYS 194 GLU 198
-351 ALA 195 ILE 197
-352 ALA 195 GLU 198
-353 ALA 195 ALA 199
-354 ALA 196 GLU 198
-355 ALA 196 ALA 199
-356 ALA 196 LYS 200
-357 ILE 197 ALA 199
-358 ILE 197 LYS 200
-359 GLU 198 LYS 200
-360 GLU 198 MET 201
-361 ALA 199 MET 201
-362 ALA 199 GLN 202
-363 LYS 200 GLN 202
-364 LYS 200 GLU 203
-365 MET 201 GLU 203
-366 MET 201 LEU 204
-367 MET 201 ALA 205
-368 GLN 202 LEU 204
-369 GLN 202 ALA 205
-370 GLN 202 GLN 206
-371 GLU 203 ALA 205
-372 GLU 203 GLN 206
-373 LEU 204 GLN 206
-374 LEU 204 VAL 207
-375 ALA 205 VAL 207
-376 ALA 205 SER 208
-377 GLN 206 SER 208
-378 VAL 207 GLN 209
-379 SER 208 LYS 210
-380 SER 208 LEU 211
-381 GLN 209 LEU 211
-382 GLN 209 MET 212
-383 LYS 210 MET 212
-384 LYS 210 GLU 213
-385 LYS 210 ILE 214
-386 LEU 211 GLU 213
-387 LEU 211 ILE 214
-388 LEU 211 ALA 215
-389 MET 212 ILE 214
-390 MET 212 ALA 215
-391 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -211.563150792175
- VDW energy between peptide-group centers: -392.818677676777
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.54500
- 2 VAL 7 ASN 28 -0.57324
- 3 VAL 7 THR 29 -0.59711
- 4 PRO 9 LYS 27 -0.38094
- 5 LEU 10 ALA 26 -0.42589
- 6 LEU 10 GLN 55 -0.50656
- 7 LEU 10 GLY 56 -0.30208
- 8 SER 11 ILE 25 -0.74481
- 9 SER 11 GLN 55 -0.88177
- 10 LEU 12 THR 23 -0.49416
- 11 LEU 12 LEU 24 -0.39843
- 12 LEU 12 LEU 54 -0.68798
- 13 GLY 13 MET 21 -0.32219
- 14 GLY 13 THR 22 -0.41290
- 15 GLY 13 VAL 53 -0.57025
- 16 ILE 14 MET 21 -0.42269
- 17 GLU 15 GLY 19 -0.46299
- 18 GLU 15 VAL 20 -0.82862
- 19 THR 16 GLY 18 -1.28589
- 20 THR 16 LEU 221 -0.30665
- 21 GLY 19 ARG 60 -0.66643
- 22 VAL 20 LYS 59 -0.44431
- 23 VAL 20 ARG 60 -0.60054
- 24 ALA 26 ASN 28 -0.51542
- 25 PRO 32 ILE 91 -0.37910
- 26 THR 33 ASP 90 -0.48210
- 27 LYS 34 THR 88 -0.32446
- 28 LYS 34 PHE 89 -0.46302
- 29 HIS 35 THR 88 -0.45646
- 30 SER 36 VAL 87 -0.39547
- 31 PHE 39 ARG 219 -0.78541
- 32 SER 40 LEU 220 -0.32669
- 33 THR 41 ARG 80 -0.30107
- 34 THR 41 LEU 220 -0.32738
- 35 GLU 43 ASN 45 -0.75796
- 36 GLU 43 PRO 79 -0.52975
- 37 ASP 44 ALA 78 -0.30379
- 38 SER 47 ASP 73 -0.33961
- 39 SER 47 GLY 74 -0.36551
- 40 ALA 48 LEU 72 -0.44884
- 41 VAL 49 THR 223 -0.81453
- 42 SER 50 PHE 70 -0.76708
- 43 ILE 51 GLN 69 -0.99224
- 44 HIS 52 GLY 68 -0.62714
- 45 VAL 53 SER 66 -0.86018
- 46 LEU 54 ASN 64 -0.31959
- 47 LEU 54 LYS 65 -0.54428
- 48 GLN 55 ASN 64 -0.31287
- 49 ARG 60 ALA 62 -0.93126
- 50 ALA 61 ASP 63 -0.87442
- 51 ILE 85 ALA 101 -0.46766
- 52 ILE 85 LYS 102 -0.30282
- 53 GLU 86 ALA 101 -0.32690
- 54 PHE 89 HIS 98 -0.42349
- 55 ASP 90 LEU 97 -0.63535
- 56 ILE 91 GLY 95 -0.45706
- 57 ILE 91 ILE 96 -0.44038
- 58 ASP 92 ASP 94 -0.85974
- 59 ILE 96 ILE 114 -0.33986
- 60 LEU 97 THR 113 -0.57570
- 61 HIS 98 ILE 112 -0.59418
- 62 VAL 99 LYS 111 -0.45779
- 63 SER 100 GLU 109 -0.37715
- 64 SER 100 GLN 110 -0.52972
- 65 ALA 101 LYS 108 -0.31378
- 66 LYS 102 GLY 107 -0.48711
- 67 ASP 103 ASN 105 -0.69857
- 68 LYS 115 SER 117 -0.89180
- 69 LEU 120 GLU 124 -0.42483
- 70 ASN 121 ASP 123 -1.05978
- 71 ASN 121 GLU 124 -0.58019
- 72 GLU 122 GLU 124 -1.38627
- 73 GLU 122 ILE 125 -0.54959
- 74 ASP 123 ILE 125 -1.17571
- 75 ASP 123 GLN 126 -0.52634
- 76 GLU 124 GLN 126 -1.62489
- 77 GLU 124 LYS 127 -0.69267
- 78 ILE 125 LYS 127 -1.45899
- 79 ILE 125 MET 128 -0.40009
- 80 GLN 126 MET 128 -1.12240
- 81 GLN 126 VAL 129 -0.60289
- 82 LYS 127 VAL 129 -1.50317
- 83 LYS 127 ARG 130 -0.47866
- 84 MET 128 ARG 130 -0.73936
- 85 MET 128 ASP 131 -0.39647
- 86 VAL 129 ASP 131 -1.03638
- 87 ARG 130 ALA 132 -0.59866
- 88 ARG 130 GLU 133 -0.31064
- 89 ASP 131 GLU 133 -1.43252
- 90 ASP 131 ALA 134 -0.44781
- 91 ALA 132 ALA 134 -0.90947
- 92 ALA 132 ASN 135 -0.52766
- 93 GLU 133 ASN 135 -1.24176
- 94 ASN 135 GLU 137 -1.39352
- 95 ASN 135 ALA 138 -0.53768
- 96 ALA 136 ALA 138 -1.04760
- 97 ALA 136 ASP 139 -0.51244
- 98 GLU 137 ASP 139 -1.61978
- 99 GLU 137 ARG 140 -0.58614
-100 ALA 138 ARG 140 -1.26285
-101 ALA 138 LYS 141 -0.60314
-102 ASP 139 LYS 141 -1.23289
-103 ASP 139 PHE 142 -0.44670
-104 ARG 140 PHE 142 -0.80037
-105 ARG 140 GLU 143 -0.50285
-106 LYS 141 GLU 143 -1.55699
-107 LYS 141 GLU 144 -0.41267
-108 PHE 142 GLU 144 -0.83024
-109 PHE 142 LEU 145 -0.37249
-110 GLU 143 LEU 145 -1.35377
-111 GLU 143 VAL 146 -0.39030
-112 GLU 144 VAL 146 -0.76567
-113 GLU 144 GLN 147 -0.35223
-114 LEU 145 GLN 147 -1.03668
-115 LEU 145 THR 148 -0.38171
-116 VAL 146 THR 148 -0.73775
-117 VAL 146 ARG 149 -0.47235
-118 GLN 147 ARG 149 -1.23989
-119 GLN 147 ASN 150 -0.45329
-120 THR 148 ASN 150 -0.92888
-121 THR 148 GLN 151 -0.33880
-122 ARG 149 GLN 151 -1.40629
-123 ARG 149 GLY 152 -0.45844
-124 ASN 150 GLY 152 -1.01351
-125 ASN 150 ASP 153 -0.34980
-126 GLN 151 ASP 153 -1.16219
-127 GLN 151 HIS 154 -0.57347
-128 GLY 152 HIS 154 -1.73465
-129 GLY 152 LEU 155 -0.78982
-130 ASP 153 LEU 155 -1.34735
-131 ASP 153 LEU 156 -0.60583
-132 HIS 154 LEU 156 -1.10692
-133 HIS 154 HIS 157 -0.57217
-134 LEU 155 HIS 157 -1.00830
-135 LEU 155 SER 158 -0.48143
-136 LEU 156 SER 158 -0.88168
-137 LEU 156 THR 159 -0.47245
-138 HIS 157 THR 159 -0.94275
-139 SER 158 ARG 160 -0.57866
-140 SER 158 LYS 161 -0.39983
-141 THR 159 LYS 161 -1.34799
-142 THR 159 GLN 162 -0.34580
-143 ARG 160 GLN 162 -0.55790
-144 LYS 161 VAL 163 -1.30182
-145 LYS 161 GLU 164 -0.43677
-146 GLN 162 GLU 164 -0.98489
-147 GLN 162 GLU 165 -0.39561
-148 VAL 163 GLU 165 -1.27394
-149 VAL 163 ALA 166 -0.43974
-150 GLU 164 ALA 166 -1.14762
-151 ALA 166 ASP 168 -1.00983
-152 ALA 166 LYS 169 -0.48627
-153 GLY 167 LYS 169 -0.68488
-154 PRO 171 ASP 173 -1.20077
-155 PRO 171 ASP 174 -0.62816
-156 ALA 172 ASP 174 -1.37832
-157 ALA 172 LYS 175 -0.46719
-158 ASP 173 LYS 175 -0.85822
-159 ASP 174 THR 176 -0.80745
-160 ASP 174 ALA 177 -0.32943
-161 LYS 175 ALA 177 -0.90123
-162 LYS 175 ILE 178 -0.42972
-163 THR 176 ILE 178 -1.02390
-164 THR 176 GLU 179 -0.37739
-165 ALA 177 GLU 179 -0.92582
-166 ALA 177 SER 180 -0.48609
-167 ILE 178 SER 180 -1.30243
-168 ILE 178 ALA 181 -0.59422
-169 GLU 179 ALA 181 -1.09060
-170 GLU 179 LEU 182 -0.45185
-171 SER 180 LEU 182 -1.09083
-172 SER 180 THR 183 -0.44502
-173 ALA 181 THR 183 -1.10041
-174 ALA 181 ALA 184 -0.48957
-175 LEU 182 ALA 184 -1.14780
-176 LEU 182 LEU 185 -0.49513
-177 THR 183 LEU 185 -1.15262
-178 THR 183 GLU 186 -0.44232
-179 ALA 184 GLU 186 -1.13111
-180 ALA 184 THR 187 -0.59170
-181 LEU 185 THR 187 -1.38341
-182 LEU 185 ALA 188 -0.58530
-183 GLU 186 ALA 188 -1.13582
-184 GLU 186 LEU 189 -0.37252
-185 THR 187 LEU 189 -1.04642
-186 ALA 188 LYS 190 -0.70247
-187 ASP 193 ALA 195 -1.00612
-188 ASP 193 ALA 196 -0.40594
-189 LYS 194 ALA 196 -1.16906
-190 LYS 194 ILE 197 -0.58617
-191 ALA 195 ILE 197 -1.35749
-192 ALA 195 GLU 198 -0.79641
-193 ALA 196 GLU 198 -1.35906
-194 ALA 196 ALA 199 -0.47263
-195 ILE 197 ALA 199 -0.88021
-196 ILE 197 LYS 200 -0.47346
-197 GLU 198 LYS 200 -1.21493
-198 GLU 198 MET 201 -0.40349
-199 ALA 199 MET 201 -0.87210
-200 ALA 199 GLN 202 -0.39378
-201 LYS 200 GLN 202 -1.50336
-202 LYS 200 GLU 203 -0.52452
-203 MET 201 GLU 203 -1.20767
-204 MET 201 LEU 204 -0.56022
-205 GLN 202 LEU 204 -1.66419
-206 GLN 202 ALA 205 -0.78158
-207 GLU 203 ALA 205 -1.38046
-208 GLU 203 GLN 206 -0.38337
-209 LEU 204 GLN 206 -0.89568
-210 LEU 204 VAL 207 -0.34902
-211 ALA 205 VAL 207 -0.64340
-212 SER 208 LYS 210 -0.94411
-213 SER 208 LEU 211 -0.40110
-214 GLN 209 LEU 211 -0.89401
-215 GLN 209 MET 212 -0.36786
-216 LYS 210 MET 212 -1.16919
-217 LYS 210 GLU 213 -0.49223
-218 LEU 211 GLU 213 -1.35105
-219 LEU 211 ILE 214 -0.71520
-220 MET 212 ILE 214 -1.30197
-221 MET 212 ALA 215 -0.62393
-222 GLU 213 ALA 215 -1.05366
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.54500
- 2 VAL 7 THR 29 -0.59711
- 3 PRO 9 LYS 27 -0.38094
- 4 LEU 10 ALA 26 -0.42589
- 5 LEU 10 GLY 56 -0.30208
- 6 SER 11 ILE 25 -0.74481
- 7 SER 11 GLN 55 -0.88177
- 8 LEU 12 THR 23 -0.49416
- 9 LEU 12 LEU 54 -0.68798
- 10 GLY 13 THR 22 -0.41290
- 11 GLY 13 VAL 53 -0.57025
- 12 ILE 14 MET 21 -0.42269
- 13 GLU 15 VAL 20 -0.82862
- 14 THR 16 GLY 18 -1.28589
- 15 THR 16 LEU 221 -0.30665
- 16 GLY 19 ARG 60 -0.66643
- 17 VAL 20 LYS 59 -0.44431
- 18 ALA 26 ASN 28 -0.51542
- 19 PRO 32 ILE 91 -0.37910
- 20 THR 33 ASP 90 -0.48210
- 21 LYS 34 PHE 89 -0.46302
- 22 HIS 35 THR 88 -0.45646
- 23 SER 36 VAL 87 -0.39547
- 24 PHE 39 ARG 219 -0.78541
- 25 THR 41 ARG 80 -0.30107
- 26 THR 41 LEU 220 -0.32738
- 27 GLU 43 ASN 45 -0.75796
- 28 GLU 43 PRO 79 -0.52975
- 29 ASP 44 ALA 78 -0.30379
- 30 SER 47 GLY 74 -0.36551
- 31 ALA 48 LEU 72 -0.44884
- 32 VAL 49 THR 223 -0.81453
- 33 SER 50 PHE 70 -0.76708
- 34 ILE 51 GLN 69 -0.99224
- 35 HIS 52 GLY 68 -0.62714
- 36 VAL 53 SER 66 -0.86018
- 37 LEU 54 LYS 65 -0.54428
- 38 GLN 55 ASN 64 -0.31287
- 39 ARG 60 ALA 62 -0.93126
- 40 ALA 61 ASP 63 -0.87442
- 41 ILE 85 ALA 101 -0.46766
- 42 PHE 89 HIS 98 -0.42349
- 43 ASP 90 LEU 97 -0.63535
- 44 ILE 91 GLY 95 -0.45706
- 45 ASP 92 ASP 94 -0.85974
- 46 ILE 96 ILE 114 -0.33986
- 47 LEU 97 THR 113 -0.57570
- 48 HIS 98 ILE 112 -0.59418
- 49 VAL 99 LYS 111 -0.45779
- 50 SER 100 GLN 110 -0.52972
- 51 ALA 101 LYS 108 -0.31378
- 52 LYS 102 GLY 107 -0.48711
- 53 ASP 103 ASN 105 -0.69857
- 54 LYS 115 SER 117 -0.89180
- 55 LEU 120 GLU 124 -0.42483
- 56 ASN 121 ASP 123 -1.05978
- 57 ASN 121 GLU 124 -0.58019
- 58 GLU 122 GLU 124 -1.38627
- 59 GLU 122 ILE 125 -0.54959
- 60 ASP 123 ILE 125 -1.17571
- 61 ASP 123 GLN 126 -0.52634
- 62 GLU 124 GLN 126 -1.62489
- 63 GLU 124 LYS 127 -0.69267
- 64 ILE 125 LYS 127 -1.45899
- 65 ILE 125 MET 128 -0.40009
- 66 GLN 126 MET 128 -1.12240
- 67 GLN 126 VAL 129 -0.60289
- 68 LYS 127 VAL 129 -1.50317
- 69 LYS 127 ARG 130 -0.47866
- 70 MET 128 ARG 130 -0.73936
- 71 MET 128 ASP 131 -0.39647
- 72 VAL 129 ASP 131 -1.03638
- 73 ARG 130 ALA 132 -0.59866
- 74 ARG 130 GLU 133 -0.31064
- 75 ASP 131 GLU 133 -1.43252
- 76 ASP 131 ALA 134 -0.44781
- 77 ALA 132 ALA 134 -0.90947
- 78 ALA 132 ASN 135 -0.52766
- 79 GLU 133 ASN 135 -1.24176
- 80 ASN 135 GLU 137 -1.39352
- 81 ASN 135 ALA 138 -0.53768
- 82 ALA 136 ALA 138 -1.04760
- 83 ALA 136 ASP 139 -0.51244
- 84 GLU 137 ASP 139 -1.61978
- 85 GLU 137 ARG 140 -0.58614
- 86 ALA 138 ARG 140 -1.26285
- 87 ALA 138 LYS 141 -0.60314
- 88 ASP 139 LYS 141 -1.23289
- 89 ASP 139 PHE 142 -0.44670
- 90 ARG 140 PHE 142 -0.80037
- 91 ARG 140 GLU 143 -0.50285
- 92 LYS 141 GLU 143 -1.55699
- 93 LYS 141 GLU 144 -0.41267
- 94 PHE 142 GLU 144 -0.83024
- 95 PHE 142 LEU 145 -0.37249
- 96 GLU 143 LEU 145 -1.35377
- 97 GLU 143 VAL 146 -0.39030
- 98 GLU 144 VAL 146 -0.76567
- 99 GLU 144 GLN 147 -0.35223
-100 LEU 145 GLN 147 -1.03668
-101 LEU 145 THR 148 -0.38171
-102 VAL 146 THR 148 -0.73775
-103 VAL 146 ARG 149 -0.47235
-104 GLN 147 ARG 149 -1.23989
-105 GLN 147 ASN 150 -0.45329
-106 THR 148 ASN 150 -0.92888
-107 THR 148 GLN 151 -0.33880
-108 ARG 149 GLN 151 -1.40629
-109 ARG 149 GLY 152 -0.45844
-110 ASN 150 GLY 152 -1.01351
-111 ASN 150 ASP 153 -0.34980
-112 GLN 151 ASP 153 -1.16219
-113 GLN 151 HIS 154 -0.57347
-114 GLY 152 HIS 154 -1.73465
-115 GLY 152 LEU 155 -0.78982
-116 ASP 153 LEU 155 -1.34735
-117 ASP 153 LEU 156 -0.60583
-118 HIS 154 LEU 156 -1.10692
-119 HIS 154 HIS 157 -0.57217
-120 LEU 155 HIS 157 -1.00830
-121 LEU 155 SER 158 -0.48143
-122 LEU 156 SER 158 -0.88168
-123 LEU 156 THR 159 -0.47245
-124 HIS 157 THR 159 -0.94275
-125 SER 158 ARG 160 -0.57866
-126 SER 158 LYS 161 -0.39983
-127 THR 159 LYS 161 -1.34799
-128 THR 159 GLN 162 -0.34580
-129 ARG 160 GLN 162 -0.55790
-130 LYS 161 VAL 163 -1.30182
-131 LYS 161 GLU 164 -0.43677
-132 GLN 162 GLU 164 -0.98489
-133 GLN 162 GLU 165 -0.39561
-134 VAL 163 GLU 165 -1.27394
-135 VAL 163 ALA 166 -0.43974
-136 GLU 164 ALA 166 -1.14762
-137 ALA 166 ASP 168 -1.00983
-138 ALA 166 LYS 169 -0.48627
-139 GLY 167 LYS 169 -0.68488
-140 PRO 171 ASP 173 -1.20077
-141 PRO 171 ASP 174 -0.62816
-142 ALA 172 ASP 174 -1.37832
-143 ALA 172 LYS 175 -0.46719
-144 ASP 173 LYS 175 -0.85822
-145 ASP 174 THR 176 -0.80745
-146 ASP 174 ALA 177 -0.32943
-147 LYS 175 ALA 177 -0.90123
-148 LYS 175 ILE 178 -0.42972
-149 THR 176 ILE 178 -1.02390
-150 THR 176 GLU 179 -0.37739
-151 ALA 177 GLU 179 -0.92582
-152 ALA 177 SER 180 -0.48609
-153 ILE 178 SER 180 -1.30243
-154 ILE 178 ALA 181 -0.59422
-155 GLU 179 ALA 181 -1.09060
-156 GLU 179 LEU 182 -0.45185
-157 SER 180 LEU 182 -1.09083
-158 SER 180 THR 183 -0.44502
-159 ALA 181 THR 183 -1.10041
-160 ALA 181 ALA 184 -0.48957
-161 LEU 182 ALA 184 -1.14780
-162 LEU 182 LEU 185 -0.49513
-163 THR 183 LEU 185 -1.15262
-164 THR 183 GLU 186 -0.44232
-165 ALA 184 GLU 186 -1.13111
-166 ALA 184 THR 187 -0.59170
-167 LEU 185 THR 187 -1.38341
-168 LEU 185 ALA 188 -0.58530
-169 GLU 186 ALA 188 -1.13582
-170 GLU 186 LEU 189 -0.37252
-171 THR 187 LEU 189 -1.04642
-172 ALA 188 LYS 190 -0.70247
-173 ASP 193 ALA 195 -1.00612
-174 ASP 193 ALA 196 -0.40594
-175 LYS 194 ALA 196 -1.16906
-176 LYS 194 ILE 197 -0.58617
-177 ALA 195 ILE 197 -1.35749
-178 ALA 195 GLU 198 -0.79641
-179 ALA 196 GLU 198 -1.35906
-180 ALA 196 ALA 199 -0.47263
-181 ILE 197 ALA 199 -0.88021
-182 ILE 197 LYS 200 -0.47346
-183 GLU 198 LYS 200 -1.21493
-184 GLU 198 MET 201 -0.40349
-185 ALA 199 MET 201 -0.87210
-186 ALA 199 GLN 202 -0.39378
-187 LYS 200 GLN 202 -1.50336
-188 LYS 200 GLU 203 -0.52452
-189 MET 201 GLU 203 -1.20767
-190 MET 201 LEU 204 -0.56022
-191 GLN 202 LEU 204 -1.66419
-192 GLN 202 ALA 205 -0.78158
-193 GLU 203 ALA 205 -1.38046
-194 GLU 203 GLN 206 -0.38337
-195 LEU 204 GLN 206 -0.89568
-196 LEU 204 VAL 207 -0.34902
-197 ALA 205 VAL 207 -0.64340
-198 SER 208 LYS 210 -0.94411
-199 SER 208 LEU 211 -0.40110
-200 GLN 209 LEU 211 -0.89401
-201 GLN 209 MET 212 -0.36786
-202 LYS 210 MET 212 -1.16919
-203 LYS 210 GLU 213 -0.49223
-204 LEU 211 GLU 213 -1.35105
-205 LEU 211 ILE 214 -0.71520
-206 MET 212 ILE 214 -1.30197
-207 MET 212 ALA 215 -0.62393
-208 GLU 213 ALA 215 -1.05366
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 173 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 95 100 114 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 96 101 115 110
- helix 122 133
- helix 136 161
- helix 174 191
- helix 194 209
- helix 210 216
- roznica 0.362104836645257 1
- roznica 0.362508772482761 1
- roznica 0.362918952211383 1
- roznica 0.363335011902490 1
- roznica 0.363756585196501 1
- roznica 0.364183304460109 1
- roznica 0.364614801776497 1
- roznica 0.365050709776004 1
- roznica 0.365490662269583 1
- roznica 0.365934294693163 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 GLY 19 ALA 61
- 54 VAL 20 LYS 59
- 55 VAL 20 ARG 60
- 56 THR 23 ILE 25
- 57 ALA 26 ASN 28
- 58 LYS 27 THR 29
- 59 THR 30 PRO 32
- 60 ILE 31 ILE 91
- 61 ILE 31 ASP 92
- 62 PRO 32 ASP 90
- 63 PRO 32 ILE 91
- 64 THR 33 PHE 89
- 65 THR 33 ASP 90
- 66 LYS 34 THR 88
- 67 LYS 34 PHE 89
- 68 HIS 35 VAL 87
- 69 HIS 35 THR 88
- 70 SER 36 GLU 86
- 71 SER 36 VAL 87
- 72 GLN 37 GLU 86
- 73 VAL 38 GLN 84
- 74 VAL 38 ASN 218
- 75 PHE 39 PRO 83
- 76 PHE 39 GLN 84
- 77 PHE 39 ASN 218
- 78 PHE 39 ARG 219
- 79 PHE 39 LEU 220
- 80 SER 40 ALA 42
- 81 SER 40 ARG 80
- 82 SER 40 GLY 81
- 83 SER 40 MET 82
- 84 SER 40 PRO 83
- 85 SER 40 ARG 219
- 86 SER 40 LEU 220
- 87 THR 41 GLU 43
- 88 THR 41 ARG 80
- 89 THR 41 LEU 220
- 90 THR 41 LEU 221
- 91 ALA 42 ARG 80
- 92 GLU 43 ASN 45
- 93 GLU 43 PRO 79
- 94 GLU 43 ARG 80
- 95 ASP 44 GLN 46
- 96 ASP 44 PRO 77
- 97 ASP 44 ALA 78
- 98 ASP 44 PRO 79
- 99 ASN 45 SER 47
-100 ASN 45 PRO 77
-101 GLN 46 ALA 48
-102 SER 47 ASP 73
-103 SER 47 GLY 74
-104 ALA 48 ASN 71
-105 ALA 48 LEU 72
-106 ALA 48 ASP 73
-107 ALA 48 THR 223
-108 VAL 49 PHE 70
-109 VAL 49 ASN 71
-110 VAL 49 LEU 222
-111 VAL 49 THR 223
-112 SER 50 GLN 69
-113 SER 50 PHE 70
-114 ILE 51 GLY 68
-115 ILE 51 GLN 69
-116 ILE 51 PHE 70
-117 HIS 52 SER 66
-118 HIS 52 LEU 67
-119 HIS 52 GLY 68
-120 HIS 52 GLN 69
-121 VAL 53 LYS 65
-122 VAL 53 SER 66
-123 VAL 53 LEU 67
-124 LEU 54 ASN 64
-125 LEU 54 LYS 65
-126 LEU 54 SER 66
-127 GLN 55 ASN 64
-128 GLY 56 ARG 58
-129 GLU 57 LYS 59
-130 ARG 58 ARG 60
-131 LYS 59 ALA 61
-132 ARG 60 ALA 62
-133 ARG 60 ASP 63
-134 ALA 61 ASP 63
-135 ALA 62 ASN 64
-136 LYS 65 LEU 67
-137 SER 66 GLY 68
-138 ILE 75 PRO 77
-139 ALA 78 ARG 80
-140 PRO 79 GLY 81
-141 ARG 80 MET 82
-142 GLY 81 PRO 83
-143 ILE 85 ALA 101
-144 ILE 85 LYS 102
-145 GLU 86 SER 100
-146 GLU 86 ALA 101
-147 VAL 87 VAL 99
-148 VAL 87 SER 100
-149 THR 88 HIS 98
-150 THR 88 VAL 99
-151 PHE 89 LEU 97
-152 PHE 89 HIS 98
-153 ASP 90 ILE 96
-154 ASP 90 LEU 97
-155 ILE 91 ALA 93
-156 ILE 91 ASP 94
-157 ILE 91 GLY 95
-158 ILE 91 ILE 96
-159 ILE 91 LEU 97
-160 ASP 92 ASP 94
-161 ASP 92 GLY 95
-162 ALA 93 GLY 95
-163 ASP 94 ILE 96
-164 GLY 95 LYS 115
-165 ILE 96 THR 113
-166 ILE 96 ILE 114
-167 ILE 96 LYS 115
-168 LEU 97 ILE 112
-169 LEU 97 THR 113
-170 HIS 98 LYS 111
-171 HIS 98 ILE 112
-172 HIS 98 THR 113
-173 VAL 99 GLN 110
-174 VAL 99 LYS 111
-175 SER 100 GLU 109
-176 SER 100 GLN 110
-177 ALA 101 LYS 108
-178 ALA 101 GLU 109
-179 LYS 102 LYS 104
-180 LYS 102 SER 106
-181 LYS 102 GLY 107
-182 LYS 102 LYS 108
-183 ASP 103 ASN 105
-184 ASP 103 SER 106
-185 LYS 104 SER 106
-186 ASN 105 GLY 107
-187 ILE 114 ALA 116
-188 LYS 115 SER 117
-189 ALA 116 SER 118
-190 LEU 120 GLU 122
-191 LEU 120 ASP 123
-192 LEU 120 GLU 124
-193 ASN 121 ASP 123
-194 ASN 121 GLU 124
-195 ASN 121 ILE 125
-196 GLU 122 GLU 124
-197 GLU 122 ILE 125
-198 ASP 123 ILE 125
-199 ASP 123 GLN 126
-200 ASP 123 LYS 127
-201 GLU 124 GLN 126
-202 GLU 124 LYS 127
-203 ILE 125 LYS 127
-204 ILE 125 MET 128
-205 GLN 126 MET 128
-206 GLN 126 VAL 129
-207 GLN 126 ARG 130
-208 LYS 127 VAL 129
-209 LYS 127 ARG 130
-210 LYS 127 ASP 131
-211 MET 128 ARG 130
-212 MET 128 ASP 131
-213 VAL 129 ASP 131
-214 VAL 129 ALA 132
-215 ARG 130 ALA 132
-216 ARG 130 GLU 133
-217 ASP 131 GLU 133
-218 ASP 131 ALA 134
-219 ASP 131 ASN 135
-220 ALA 132 ALA 134
-221 ALA 132 ASN 135
-222 GLU 133 ASN 135
-223 ALA 134 ALA 136
-224 ASN 135 GLU 137
-225 ASN 135 ALA 138
-226 ASN 135 ASP 139
-227 ALA 136 ALA 138
-228 ALA 136 ASP 139
-229 GLU 137 ASP 139
-230 GLU 137 ARG 140
-231 GLU 137 LYS 141
-232 ALA 138 ARG 140
-233 ALA 138 LYS 141
-234 ALA 138 PHE 142
-235 ASP 139 LYS 141
-236 ASP 139 PHE 142
-237 ASP 139 GLU 143
-238 ARG 140 PHE 142
-239 ARG 140 GLU 143
-240 LYS 141 GLU 143
-241 LYS 141 GLU 144
-242 PHE 142 GLU 144
-243 PHE 142 LEU 145
-244 GLU 143 LEU 145
-245 GLU 143 VAL 146
-246 GLU 144 VAL 146
-247 GLU 144 GLN 147
-248 LEU 145 GLN 147
-249 LEU 145 THR 148
-250 LEU 145 ARG 149
-251 VAL 146 THR 148
-252 VAL 146 ARG 149
-253 VAL 146 ASN 150
-254 GLN 147 ARG 149
-255 GLN 147 ASN 150
-256 THR 148 ASN 150
-257 THR 148 GLN 151
-258 ARG 149 GLN 151
-259 ARG 149 GLY 152
-260 ASN 150 GLY 152
-261 ASN 150 ASP 153
-262 GLN 151 ASP 153
-263 GLN 151 HIS 154
-264 GLN 151 LEU 155
-265 GLY 152 HIS 154
-266 GLY 152 LEU 155
-267 GLY 152 LEU 156
-268 ASP 153 LEU 155
-269 ASP 153 LEU 156
-270 ASP 153 HIS 157
-271 HIS 154 LEU 156
-272 HIS 154 HIS 157
-273 HIS 154 SER 158
-274 LEU 155 HIS 157
-275 LEU 155 SER 158
-276 LEU 155 THR 159
-277 LEU 156 SER 158
-278 LEU 156 THR 159
-279 HIS 157 THR 159
-280 HIS 157 ARG 160
-281 SER 158 ARG 160
-282 SER 158 LYS 161
-283 SER 158 GLN 162
-284 THR 159 LYS 161
-285 THR 159 GLN 162
-286 ARG 160 GLN 162
-287 ARG 160 VAL 163
-288 LYS 161 VAL 163
-289 LYS 161 GLU 164
-290 GLN 162 GLU 164
-291 GLN 162 GLU 165
-292 VAL 163 GLU 165
-293 VAL 163 ALA 166
-294 GLU 164 ALA 166
-295 GLU 165 GLY 167
-296 ALA 166 ASP 168
-297 ALA 166 LYS 169
-298 GLY 167 LYS 169
-299 ASP 168 LEU 170
-300 LEU 170 ALA 172
-301 LEU 170 ASP 173
-302 LEU 170 ASP 174
-303 PRO 171 ASP 173
-304 PRO 171 ASP 174
-305 PRO 171 LYS 175
-306 ALA 172 ASP 174
-307 ALA 172 LYS 175
-308 ASP 173 LYS 175
-309 ASP 173 THR 176
-310 ASP 174 THR 176
-311 ASP 174 ALA 177
-312 LYS 175 ALA 177
-313 LYS 175 ILE 178
-314 THR 176 ILE 178
-315 THR 176 GLU 179
-316 ALA 177 GLU 179
-317 ALA 177 SER 180
-318 ALA 177 ALA 181
-319 ILE 178 SER 180
-320 ILE 178 ALA 181
-321 ILE 178 LEU 182
-322 GLU 179 ALA 181
-323 GLU 179 LEU 182
-324 SER 180 LEU 182
-325 SER 180 THR 183
-326 ALA 181 THR 183
-327 ALA 181 ALA 184
-328 ALA 181 LEU 185
-329 LEU 182 ALA 184
-330 LEU 182 LEU 185
-331 THR 183 LEU 185
-332 THR 183 GLU 186
-333 THR 183 THR 187
-334 ALA 184 GLU 186
-335 ALA 184 THR 187
-336 ALA 184 ALA 188
-337 LEU 185 THR 187
-338 LEU 185 ALA 188
-339 GLU 186 ALA 188
-340 GLU 186 LEU 189
-341 THR 187 LEU 189
-342 THR 187 LYS 190
-343 ALA 188 LYS 190
-344 LEU 189 GLY 191
-345 GLY 191 ASP 193
-346 GLU 192 LYS 194
-347 ASP 193 ALA 195
-348 ASP 193 ALA 196
-349 LYS 194 ALA 196
-350 LYS 194 ILE 197
-351 LYS 194 GLU 198
-352 ALA 195 ILE 197
-353 ALA 195 GLU 198
-354 ALA 195 ALA 199
-355 ALA 196 GLU 198
-356 ALA 196 ALA 199
-357 ALA 196 LYS 200
-358 ILE 197 ALA 199
-359 ILE 197 LYS 200
-360 GLU 198 LYS 200
-361 GLU 198 MET 201
-362 ALA 199 MET 201
-363 ALA 199 GLN 202
-364 LYS 200 GLN 202
-365 LYS 200 GLU 203
-366 MET 201 GLU 203
-367 MET 201 LEU 204
-368 MET 201 ALA 205
-369 GLN 202 LEU 204
-370 GLN 202 ALA 205
-371 GLN 202 GLN 206
-372 GLU 203 ALA 205
-373 GLU 203 GLN 206
-374 LEU 204 GLN 206
-375 LEU 204 VAL 207
-376 ALA 205 VAL 207
-377 ALA 205 SER 208
-378 GLN 206 SER 208
-379 VAL 207 GLN 209
-380 SER 208 LYS 210
-381 SER 208 LEU 211
-382 GLN 209 LEU 211
-383 GLN 209 MET 212
-384 LYS 210 MET 212
-385 LYS 210 GLU 213
-386 LYS 210 ILE 214
-387 LEU 211 GLU 213
-388 LEU 211 ILE 214
-389 LEU 211 ALA 215
-390 MET 212 ILE 214
-391 MET 212 ALA 215
-392 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -211.877044966012
- VDW energy between peptide-group centers: -391.904494258604
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.54105
- 2 VAL 7 ASN 28 -0.57251
- 3 VAL 7 THR 29 -0.59932
- 4 PRO 9 LYS 27 -0.37769
- 5 LEU 10 ALA 26 -0.42396
- 6 LEU 10 GLN 55 -0.50502
- 7 LEU 10 GLY 56 -0.30080
- 8 SER 11 ILE 25 -0.74033
- 9 SER 11 GLN 55 -0.87656
- 10 LEU 12 THR 23 -0.49469
- 11 LEU 12 LEU 24 -0.39704
- 12 LEU 12 LEU 54 -0.68534
- 13 GLY 13 MET 21 -0.32724
- 14 GLY 13 THR 22 -0.41986
- 15 GLY 13 VAL 53 -0.56691
- 16 ILE 14 MET 21 -0.42695
- 17 GLU 15 GLY 19 -0.46061
- 18 GLU 15 VAL 20 -0.82371
- 19 THR 16 GLY 18 -1.28911
- 20 THR 16 LEU 221 -0.30438
- 21 GLY 19 ARG 60 -0.66449
- 22 VAL 20 LYS 59 -0.44826
- 23 VAL 20 ARG 60 -0.59860
- 24 ALA 26 ASN 28 -0.51953
- 25 PRO 32 ILE 91 -0.37580
- 26 THR 33 ASP 90 -0.48260
- 27 LYS 34 THR 88 -0.32202
- 28 LYS 34 PHE 89 -0.45939
- 29 HIS 35 THR 88 -0.45247
- 30 SER 36 VAL 87 -0.39426
- 31 PHE 39 ARG 219 -0.78469
- 32 SER 40 LEU 220 -0.32891
- 33 THR 41 ARG 80 -0.30163
- 34 THR 41 LEU 220 -0.33105
- 35 GLU 43 ASN 45 -0.74515
- 36 GLU 43 PRO 79 -0.56471
- 37 ASP 44 ALA 78 -0.30579
- 38 SER 47 ASP 73 -0.33643
- 39 SER 47 GLY 74 -0.36423
- 40 ALA 48 LEU 72 -0.44988
- 41 VAL 49 THR 223 -0.82058
- 42 SER 50 PHE 70 -0.76609
- 43 ILE 51 GLN 69 -0.99682
- 44 HIS 52 GLY 68 -0.63269
- 45 VAL 53 SER 66 -0.86356
- 46 LEU 54 ASN 64 -0.32023
- 47 LEU 54 LYS 65 -0.54338
- 48 GLN 55 ASN 64 -0.31432
- 49 ARG 60 ALA 62 -0.93778
- 50 ALA 61 ASP 63 -0.87275
- 51 ILE 85 ALA 101 -0.46168
- 52 ILE 85 LYS 102 -0.30348
- 53 GLU 86 ALA 101 -0.32882
- 54 PHE 89 HIS 98 -0.42335
- 55 ASP 90 LEU 97 -0.62882
- 56 ILE 91 GLY 95 -0.45639
- 57 ILE 91 ILE 96 -0.44229
- 58 ASP 92 ASP 94 -0.85922
- 59 ILE 96 ILE 114 -0.34007
- 60 LEU 97 THR 113 -0.58114
- 61 HIS 98 ILE 112 -0.59699
- 62 VAL 99 LYS 111 -0.46130
- 63 SER 100 GLU 109 -0.38007
- 64 SER 100 GLN 110 -0.53916
- 65 ALA 101 LYS 108 -0.31327
- 66 ALA 101 GLU 109 -0.30087
- 67 LYS 102 GLY 107 -0.48128
- 68 ASP 103 ASN 105 -0.70350
- 69 LYS 115 SER 117 -0.88891
- 70 LEU 120 GLU 124 -0.43004
- 71 ASN 121 ASP 123 -1.07877
- 72 ASN 121 GLU 124 -0.61173
- 73 GLU 122 GLU 124 -1.48095
- 74 GLU 122 ILE 125 -0.56130
- 75 ASP 123 ILE 125 -1.14334
- 76 ASP 123 GLN 126 -0.51417
- 77 GLU 124 GLN 126 -1.59179
- 78 GLU 124 LYS 127 -0.69313
- 79 ILE 125 LYS 127 -1.51303
- 80 ILE 125 MET 128 -0.40384
- 81 GLN 126 MET 128 -1.15492
- 82 GLN 126 VAL 129 -0.61363
- 83 LYS 127 VAL 129 -1.49276
- 84 LYS 127 ARG 130 -0.47350
- 85 MET 128 ARG 130 -0.73177
- 86 MET 128 ASP 131 -0.39346
- 87 VAL 129 ASP 131 -1.04269
- 88 ARG 130 ALA 132 -0.57745
- 89 ASP 131 GLU 133 -1.40324
- 90 ASP 131 ALA 134 -0.44735
- 91 ALA 132 ALA 134 -0.91406
- 92 ALA 132 ASN 135 -0.55671
- 93 GLU 133 ASN 135 -1.33920
- 94 ASN 135 GLU 137 -1.34570
- 95 ASN 135 ALA 138 -0.52595
- 96 ALA 136 ALA 138 -1.04917
- 97 ALA 136 ASP 139 -0.51589
- 98 GLU 137 ASP 139 -1.68525
- 99 GLU 137 ARG 140 -0.59706
-100 ALA 138 ARG 140 -1.24229
-101 ALA 138 LYS 141 -0.60369
-102 ASP 139 LYS 141 -1.23067
-103 ASP 139 PHE 142 -0.43330
-104 ARG 140 PHE 142 -0.77783
-105 ARG 140 GLU 143 -0.49691
-106 LYS 141 GLU 143 -1.54635
-107 LYS 141 GLU 144 -0.41294
-108 PHE 142 GLU 144 -0.83733
-109 PHE 142 LEU 145 -0.37534
-110 GLU 143 LEU 145 -1.39435
-111 GLU 143 VAL 146 -0.39672
-112 GLU 144 VAL 146 -0.75943
-113 GLU 144 GLN 147 -0.35413
-114 LEU 145 GLN 147 -1.04904
-115 LEU 145 THR 148 -0.37530
-116 VAL 146 THR 148 -0.72146
-117 VAL 146 ARG 149 -0.46616
-118 GLN 147 ARG 149 -1.23537
-119 GLN 147 ASN 150 -0.45139
-120 THR 148 ASN 150 -0.92548
-121 THR 148 GLN 151 -0.33802
-122 ARG 149 GLN 151 -1.43803
-123 ARG 149 GLY 152 -0.46495
-124 ASN 150 GLY 152 -1.01130
-125 ASN 150 ASP 153 -0.34689
-126 GLN 151 ASP 153 -1.14648
-127 GLN 151 HIS 154 -0.57165
-128 GLY 152 HIS 154 -1.74247
-129 GLY 152 LEU 155 -0.79553
-130 ASP 153 LEU 155 -1.35508
-131 ASP 153 LEU 156 -0.61409
-132 HIS 154 LEU 156 -1.11809
-133 HIS 154 HIS 157 -0.57186
-134 LEU 155 HIS 157 -1.00281
-135 LEU 155 SER 158 -0.47602
-136 LEU 156 SER 158 -0.87980
-137 LEU 156 THR 159 -0.47423
-138 HIS 157 THR 159 -0.94103
-139 SER 158 ARG 160 -0.56428
-140 SER 158 LYS 161 -0.39435
-141 THR 159 LYS 161 -1.35169
-142 THR 159 GLN 162 -0.34825
-143 ARG 160 GLN 162 -0.56016
-144 LYS 161 VAL 163 -1.33572
-145 LYS 161 GLU 164 -0.44030
-146 GLN 162 GLU 164 -0.96666
-147 GLN 162 GLU 165 -0.38774
-148 VAL 163 GLU 165 -1.25864
-149 VAL 163 ALA 166 -0.43783
-150 GLU 164 ALA 166 -1.18205
-151 ALA 166 ASP 168 -1.00964
-152 ALA 166 LYS 169 -0.48481
-153 GLY 167 LYS 169 -0.68471
-154 PRO 171 ASP 173 -1.19551
-155 PRO 171 ASP 174 -0.62648
-156 ALA 172 ASP 174 -1.37374
-157 ALA 172 LYS 175 -0.46520
-158 ASP 173 LYS 175 -0.85606
-159 ASP 174 THR 176 -0.81242
-160 ASP 174 ALA 177 -0.32918
-161 LYS 175 ALA 177 -0.90247
-162 LYS 175 ILE 178 -0.43147
-163 THR 176 ILE 178 -1.02340
-164 THR 176 GLU 179 -0.37714
-165 ALA 177 GLU 179 -0.93769
-166 ALA 177 SER 180 -0.48738
-167 ILE 178 SER 180 -1.29766
-168 ILE 178 ALA 181 -0.59431
-169 GLU 179 ALA 181 -1.09989
-170 GLU 179 LEU 182 -0.45222
-171 SER 180 LEU 182 -1.10145
-172 SER 180 THR 183 -0.44529
-173 ALA 181 THR 183 -1.09375
-174 ALA 181 ALA 184 -0.48568
-175 LEU 182 ALA 184 -1.14626
-176 LEU 182 LEU 185 -0.49247
-177 THR 183 LEU 185 -1.14266
-178 THR 183 GLU 186 -0.44241
-179 ALA 184 GLU 186 -1.13682
-180 ALA 184 THR 187 -0.59252
-181 LEU 185 THR 187 -1.37715
-182 LEU 185 ALA 188 -0.58387
-183 GLU 186 ALA 188 -1.12983
-184 GLU 186 LEU 189 -0.37400
-185 THR 187 LEU 189 -1.05282
-186 ALA 188 LYS 190 -0.70123
-187 ASP 193 ALA 195 -0.99959
-188 ASP 193 ALA 196 -0.40341
-189 LYS 194 ALA 196 -1.16188
-190 LYS 194 ILE 197 -0.58863
-191 ALA 195 ILE 197 -1.36203
-192 ALA 195 GLU 198 -0.80217
-193 ALA 196 GLU 198 -1.36357
-194 ALA 196 ALA 199 -0.47595
-195 ILE 197 ALA 199 -0.87817
-196 ILE 197 LYS 200 -0.47430
-197 GLU 198 LYS 200 -1.21735
-198 GLU 198 MET 201 -0.40396
-199 ALA 199 MET 201 -0.86996
-200 ALA 199 GLN 202 -0.39371
-201 LYS 200 GLN 202 -1.50524
-202 LYS 200 GLU 203 -0.52319
-203 MET 201 GLU 203 -1.19708
-204 MET 201 LEU 204 -0.55991
-205 GLN 202 LEU 204 -1.65809
-206 GLN 202 ALA 205 -0.78860
-207 GLU 203 ALA 205 -1.39728
-208 GLU 203 GLN 206 -0.38549
-209 LEU 204 GLN 206 -0.88837
-210 LEU 204 VAL 207 -0.34777
-211 ALA 205 VAL 207 -0.64166
-212 SER 208 LYS 210 -0.95035
-213 SER 208 LEU 211 -0.40136
-214 GLN 209 LEU 211 -0.88825
-215 GLN 209 MET 212 -0.36883
-216 LYS 210 MET 212 -1.18648
-217 LYS 210 GLU 213 -0.49783
-218 LEU 211 GLU 213 -1.35493
-219 LEU 211 ILE 214 -0.72348
-220 MET 212 ILE 214 -1.31084
-221 MET 212 ALA 215 -0.62383
-222 GLU 213 ALA 215 -1.04580
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.54105
- 2 VAL 7 THR 29 -0.59932
- 3 PRO 9 LYS 27 -0.37769
- 4 LEU 10 ALA 26 -0.42396
- 5 LEU 10 GLY 56 -0.30080
- 6 SER 11 ILE 25 -0.74033
- 7 SER 11 GLN 55 -0.87656
- 8 LEU 12 THR 23 -0.49469
- 9 LEU 12 LEU 54 -0.68534
- 10 GLY 13 THR 22 -0.41986
- 11 GLY 13 VAL 53 -0.56691
- 12 ILE 14 MET 21 -0.42695
- 13 GLU 15 VAL 20 -0.82371
- 14 THR 16 GLY 18 -1.28911
- 15 THR 16 LEU 221 -0.30438
- 16 GLY 19 ARG 60 -0.66449
- 17 VAL 20 LYS 59 -0.44826
- 18 ALA 26 ASN 28 -0.51953
- 19 PRO 32 ILE 91 -0.37580
- 20 THR 33 ASP 90 -0.48260
- 21 LYS 34 PHE 89 -0.45939
- 22 HIS 35 THR 88 -0.45247
- 23 SER 36 VAL 87 -0.39426
- 24 PHE 39 ARG 219 -0.78469
- 25 THR 41 ARG 80 -0.30163
- 26 THR 41 LEU 220 -0.33105
- 27 GLU 43 ASN 45 -0.74515
- 28 GLU 43 PRO 79 -0.56471
- 29 ASP 44 ALA 78 -0.30579
- 30 SER 47 GLY 74 -0.36423
- 31 ALA 48 LEU 72 -0.44988
- 32 VAL 49 THR 223 -0.82058
- 33 SER 50 PHE 70 -0.76609
- 34 ILE 51 GLN 69 -0.99682
- 35 HIS 52 GLY 68 -0.63269
- 36 VAL 53 SER 66 -0.86356
- 37 LEU 54 LYS 65 -0.54338
- 38 GLN 55 ASN 64 -0.31432
- 39 ARG 60 ALA 62 -0.93778
- 40 ALA 61 ASP 63 -0.87275
- 41 ILE 85 ALA 101 -0.46168
- 42 PHE 89 HIS 98 -0.42335
- 43 ASP 90 LEU 97 -0.62882
- 44 ILE 91 GLY 95 -0.45639
- 45 ASP 92 ASP 94 -0.85922
- 46 ILE 96 ILE 114 -0.34007
- 47 LEU 97 THR 113 -0.58114
- 48 HIS 98 ILE 112 -0.59699
- 49 VAL 99 LYS 111 -0.46130
- 50 SER 100 GLN 110 -0.53916
- 51 ALA 101 LYS 108 -0.31327
- 52 LYS 102 GLY 107 -0.48128
- 53 ASP 103 ASN 105 -0.70350
- 54 LYS 115 SER 117 -0.88891
- 55 LEU 120 GLU 124 -0.43004
- 56 ASN 121 ASP 123 -1.07877
- 57 ASN 121 GLU 124 -0.61173
- 58 GLU 122 GLU 124 -1.48095
- 59 GLU 122 ILE 125 -0.56130
- 60 ASP 123 ILE 125 -1.14334
- 61 ASP 123 GLN 126 -0.51417
- 62 GLU 124 GLN 126 -1.59179
- 63 GLU 124 LYS 127 -0.69313
- 64 ILE 125 LYS 127 -1.51303
- 65 ILE 125 MET 128 -0.40384
- 66 GLN 126 MET 128 -1.15492
- 67 GLN 126 VAL 129 -0.61363
- 68 LYS 127 VAL 129 -1.49276
- 69 LYS 127 ARG 130 -0.47350
- 70 MET 128 ARG 130 -0.73177
- 71 MET 128 ASP 131 -0.39346
- 72 VAL 129 ASP 131 -1.04269
- 73 ARG 130 ALA 132 -0.57745
- 74 ASP 131 GLU 133 -1.40324
- 75 ASP 131 ALA 134 -0.44735
- 76 ALA 132 ALA 134 -0.91406
- 77 ALA 132 ASN 135 -0.55671
- 78 GLU 133 ASN 135 -1.33920
- 79 ASN 135 GLU 137 -1.34570
- 80 ASN 135 ALA 138 -0.52595
- 81 ALA 136 ALA 138 -1.04917
- 82 ALA 136 ASP 139 -0.51589
- 83 GLU 137 ASP 139 -1.68525
- 84 GLU 137 ARG 140 -0.59706
- 85 ALA 138 ARG 140 -1.24229
- 86 ALA 138 LYS 141 -0.60369
- 87 ASP 139 LYS 141 -1.23067
- 88 ASP 139 PHE 142 -0.43330
- 89 ARG 140 PHE 142 -0.77783
- 90 ARG 140 GLU 143 -0.49691
- 91 LYS 141 GLU 143 -1.54635
- 92 LYS 141 GLU 144 -0.41294
- 93 PHE 142 GLU 144 -0.83733
- 94 PHE 142 LEU 145 -0.37534
- 95 GLU 143 LEU 145 -1.39435
- 96 GLU 143 VAL 146 -0.39672
- 97 GLU 144 VAL 146 -0.75943
- 98 GLU 144 GLN 147 -0.35413
- 99 LEU 145 GLN 147 -1.04904
-100 LEU 145 THR 148 -0.37530
-101 VAL 146 THR 148 -0.72146
-102 VAL 146 ARG 149 -0.46616
-103 GLN 147 ARG 149 -1.23537
-104 GLN 147 ASN 150 -0.45139
-105 THR 148 ASN 150 -0.92548
-106 THR 148 GLN 151 -0.33802
-107 ARG 149 GLN 151 -1.43803
-108 ARG 149 GLY 152 -0.46495
-109 ASN 150 GLY 152 -1.01130
-110 ASN 150 ASP 153 -0.34689
-111 GLN 151 ASP 153 -1.14648
-112 GLN 151 HIS 154 -0.57165
-113 GLY 152 HIS 154 -1.74247
-114 GLY 152 LEU 155 -0.79553
-115 ASP 153 LEU 155 -1.35508
-116 ASP 153 LEU 156 -0.61409
-117 HIS 154 LEU 156 -1.11809
-118 HIS 154 HIS 157 -0.57186
-119 LEU 155 HIS 157 -1.00281
-120 LEU 155 SER 158 -0.47602
-121 LEU 156 SER 158 -0.87980
-122 LEU 156 THR 159 -0.47423
-123 HIS 157 THR 159 -0.94103
-124 SER 158 ARG 160 -0.56428
-125 SER 158 LYS 161 -0.39435
-126 THR 159 LYS 161 -1.35169
-127 THR 159 GLN 162 -0.34825
-128 ARG 160 GLN 162 -0.56016
-129 LYS 161 VAL 163 -1.33572
-130 LYS 161 GLU 164 -0.44030
-131 GLN 162 GLU 164 -0.96666
-132 GLN 162 GLU 165 -0.38774
-133 VAL 163 GLU 165 -1.25864
-134 VAL 163 ALA 166 -0.43783
-135 GLU 164 ALA 166 -1.18205
-136 ALA 166 ASP 168 -1.00964
-137 ALA 166 LYS 169 -0.48481
-138 GLY 167 LYS 169 -0.68471
-139 PRO 171 ASP 173 -1.19551
-140 PRO 171 ASP 174 -0.62648
-141 ALA 172 ASP 174 -1.37374
-142 ALA 172 LYS 175 -0.46520
-143 ASP 173 LYS 175 -0.85606
-144 ASP 174 THR 176 -0.81242
-145 ASP 174 ALA 177 -0.32918
-146 LYS 175 ALA 177 -0.90247
-147 LYS 175 ILE 178 -0.43147
-148 THR 176 ILE 178 -1.02340
-149 THR 176 GLU 179 -0.37714
-150 ALA 177 GLU 179 -0.93769
-151 ALA 177 SER 180 -0.48738
-152 ILE 178 SER 180 -1.29766
-153 ILE 178 ALA 181 -0.59431
-154 GLU 179 ALA 181 -1.09989
-155 GLU 179 LEU 182 -0.45222
-156 SER 180 LEU 182 -1.10145
-157 SER 180 THR 183 -0.44529
-158 ALA 181 THR 183 -1.09375
-159 ALA 181 ALA 184 -0.48568
-160 LEU 182 ALA 184 -1.14626
-161 LEU 182 LEU 185 -0.49247
-162 THR 183 LEU 185 -1.14266
-163 THR 183 GLU 186 -0.44241
-164 ALA 184 GLU 186 -1.13682
-165 ALA 184 THR 187 -0.59252
-166 LEU 185 THR 187 -1.37715
-167 LEU 185 ALA 188 -0.58387
-168 GLU 186 ALA 188 -1.12983
-169 GLU 186 LEU 189 -0.37400
-170 THR 187 LEU 189 -1.05282
-171 ALA 188 LYS 190 -0.70123
-172 ASP 193 ALA 195 -0.99959
-173 ASP 193 ALA 196 -0.40341
-174 LYS 194 ALA 196 -1.16188
-175 LYS 194 ILE 197 -0.58863
-176 ALA 195 ILE 197 -1.36203
-177 ALA 195 GLU 198 -0.80217
-178 ALA 196 GLU 198 -1.36357
-179 ALA 196 ALA 199 -0.47595
-180 ILE 197 ALA 199 -0.87817
-181 ILE 197 LYS 200 -0.47430
-182 GLU 198 LYS 200 -1.21735
-183 GLU 198 MET 201 -0.40396
-184 ALA 199 MET 201 -0.86996
-185 ALA 199 GLN 202 -0.39371
-186 LYS 200 GLN 202 -1.50524
-187 LYS 200 GLU 203 -0.52319
-188 MET 201 GLU 203 -1.19708
-189 MET 201 LEU 204 -0.55991
-190 GLN 202 LEU 204 -1.65809
-191 GLN 202 ALA 205 -0.78860
-192 GLU 203 ALA 205 -1.39728
-193 GLU 203 GLN 206 -0.38549
-194 LEU 204 GLN 206 -0.88837
-195 LEU 204 VAL 207 -0.34777
-196 ALA 205 VAL 207 -0.64166
-197 SER 208 LYS 210 -0.95035
-198 SER 208 LEU 211 -0.40136
-199 GLN 209 LEU 211 -0.88825
-200 GLN 209 MET 212 -0.36883
-201 LYS 210 MET 212 -1.18648
-202 LYS 210 GLU 213 -0.49783
-203 LEU 211 GLU 213 -1.35493
-204 LEU 211 ILE 214 -0.72348
-205 MET 212 ILE 214 -1.31084
-206 MET 212 ALA 215 -0.62383
-207 GLU 213 ALA 215 -1.04580
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 173 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 95 100 114 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 96 101 115 110
- helix 122 133
- helix 136 161
- helix 174 191
- helix 194 209
- helix 210 216
- roznica 0.366381189223400 1
- roznica 0.366831040624157 1
- roznica 0.367283490113109 1
- roznica 0.367738180447434 1
- roznica 0.368194755468323 1
- roznica 0.368652859492880 1
- roznica 0.369112136604097 1
- roznica 0.369572229815177 1
- roznica 0.370032780171071 1
- roznica 0.370493425790043 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 GLY 19 ALA 61
- 54 VAL 20 LYS 59
- 55 VAL 20 ARG 60
- 56 THR 23 ILE 25
- 57 ALA 26 ASN 28
- 58 LYS 27 THR 29
- 59 THR 30 PRO 32
- 60 ILE 31 ILE 91
- 61 ILE 31 ASP 92
- 62 PRO 32 ASP 90
- 63 PRO 32 ILE 91
- 64 THR 33 PHE 89
- 65 THR 33 ASP 90
- 66 LYS 34 THR 88
- 67 LYS 34 PHE 89
- 68 HIS 35 VAL 87
- 69 HIS 35 THR 88
- 70 SER 36 GLU 86
- 71 SER 36 VAL 87
- 72 GLN 37 GLU 86
- 73 VAL 38 GLN 84
- 74 VAL 38 ASN 218
- 75 PHE 39 PRO 83
- 76 PHE 39 GLN 84
- 77 PHE 39 ASN 218
- 78 PHE 39 ARG 219
- 79 PHE 39 LEU 220
- 80 SER 40 ALA 42
- 81 SER 40 ARG 80
- 82 SER 40 GLY 81
- 83 SER 40 MET 82
- 84 SER 40 PRO 83
- 85 SER 40 ARG 219
- 86 SER 40 LEU 220
- 87 THR 41 GLU 43
- 88 THR 41 ARG 80
- 89 THR 41 LEU 220
- 90 THR 41 LEU 221
- 91 ALA 42 ARG 80
- 92 GLU 43 ASN 45
- 93 GLU 43 PRO 79
- 94 GLU 43 ARG 80
- 95 ASP 44 GLN 46
- 96 ASP 44 PRO 77
- 97 ASP 44 ALA 78
- 98 ASP 44 PRO 79
- 99 ASN 45 SER 47
-100 ASN 45 PRO 77
-101 GLN 46 ALA 48
-102 SER 47 ASP 73
-103 SER 47 GLY 74
-104 ALA 48 ASN 71
-105 ALA 48 LEU 72
-106 ALA 48 ASP 73
-107 ALA 48 THR 223
-108 VAL 49 PHE 70
-109 VAL 49 ASN 71
-110 VAL 49 LEU 222
-111 VAL 49 THR 223
-112 SER 50 GLN 69
-113 SER 50 PHE 70
-114 ILE 51 GLY 68
-115 ILE 51 GLN 69
-116 ILE 51 PHE 70
-117 HIS 52 SER 66
-118 HIS 52 LEU 67
-119 HIS 52 GLY 68
-120 HIS 52 GLN 69
-121 VAL 53 LYS 65
-122 VAL 53 SER 66
-123 VAL 53 LEU 67
-124 LEU 54 ASN 64
-125 LEU 54 LYS 65
-126 LEU 54 SER 66
-127 GLN 55 ASN 64
-128 GLY 56 ARG 58
-129 GLU 57 LYS 59
-130 ARG 58 ARG 60
-131 LYS 59 ALA 61
-132 ARG 60 ALA 62
-133 ARG 60 ASP 63
-134 ALA 61 ASP 63
-135 ALA 62 ASN 64
-136 LYS 65 LEU 67
-137 SER 66 GLY 68
-138 ILE 75 PRO 77
-139 PRO 79 GLY 81
-140 ARG 80 MET 82
-141 GLY 81 PRO 83
-142 ILE 85 ALA 101
-143 ILE 85 LYS 102
-144 GLU 86 SER 100
-145 GLU 86 ALA 101
-146 VAL 87 VAL 99
-147 VAL 87 SER 100
-148 THR 88 HIS 98
-149 THR 88 VAL 99
-150 PHE 89 LEU 97
-151 PHE 89 HIS 98
-152 ASP 90 ILE 96
-153 ASP 90 LEU 97
-154 ILE 91 ALA 93
-155 ILE 91 ASP 94
-156 ILE 91 GLY 95
-157 ILE 91 ILE 96
-158 ILE 91 LEU 97
-159 ASP 92 ASP 94
-160 ASP 92 GLY 95
-161 ALA 93 GLY 95
-162 ASP 94 ILE 96
-163 GLY 95 LYS 115
-164 ILE 96 THR 113
-165 ILE 96 ILE 114
-166 ILE 96 LYS 115
-167 LEU 97 ILE 112
-168 LEU 97 THR 113
-169 HIS 98 LYS 111
-170 HIS 98 ILE 112
-171 HIS 98 THR 113
-172 VAL 99 GLN 110
-173 VAL 99 LYS 111
-174 SER 100 GLU 109
-175 SER 100 GLN 110
-176 ALA 101 LYS 108
-177 ALA 101 GLU 109
-178 LYS 102 LYS 104
-179 LYS 102 SER 106
-180 LYS 102 GLY 107
-181 LYS 102 LYS 108
-182 ASP 103 ASN 105
-183 ASP 103 SER 106
-184 LYS 104 SER 106
-185 ASN 105 GLY 107
-186 ILE 114 ALA 116
-187 LYS 115 SER 117
-188 ALA 116 SER 118
-189 LEU 120 GLU 122
-190 LEU 120 ASP 123
-191 LEU 120 GLU 124
-192 ASN 121 ASP 123
-193 ASN 121 GLU 124
-194 ASN 121 ILE 125
-195 GLU 122 GLU 124
-196 GLU 122 ILE 125
-197 ASP 123 ILE 125
-198 ASP 123 GLN 126
-199 ASP 123 LYS 127
-200 GLU 124 GLN 126
-201 GLU 124 LYS 127
-202 ILE 125 LYS 127
-203 ILE 125 MET 128
-204 GLN 126 MET 128
-205 GLN 126 VAL 129
-206 GLN 126 ARG 130
-207 LYS 127 VAL 129
-208 LYS 127 ARG 130
-209 LYS 127 ASP 131
-210 MET 128 ARG 130
-211 MET 128 ASP 131
-212 VAL 129 ASP 131
-213 VAL 129 ALA 132
-214 ARG 130 ALA 132
-215 ARG 130 GLU 133
-216 ASP 131 GLU 133
-217 ASP 131 ALA 134
-218 ASP 131 ASN 135
-219 ALA 132 ALA 134
-220 ALA 132 ASN 135
-221 GLU 133 ASN 135
-222 ALA 134 ALA 136
-223 ASN 135 GLU 137
-224 ASN 135 ALA 138
-225 ALA 136 ALA 138
-226 ALA 136 ASP 139
-227 GLU 137 ASP 139
-228 GLU 137 ARG 140
-229 GLU 137 LYS 141
-230 ALA 138 ARG 140
-231 ALA 138 LYS 141
-232 ALA 138 PHE 142
-233 ASP 139 LYS 141
-234 ASP 139 PHE 142
-235 ASP 139 GLU 143
-236 ARG 140 PHE 142
-237 ARG 140 GLU 143
-238 LYS 141 GLU 143
-239 LYS 141 GLU 144
-240 PHE 142 GLU 144
-241 PHE 142 LEU 145
-242 GLU 143 LEU 145
-243 GLU 143 VAL 146
-244 GLU 144 VAL 146
-245 GLU 144 GLN 147
-246 LEU 145 GLN 147
-247 LEU 145 THR 148
-248 LEU 145 ARG 149
-249 VAL 146 THR 148
-250 VAL 146 ARG 149
-251 VAL 146 ASN 150
-252 GLN 147 ARG 149
-253 GLN 147 ASN 150
-254 THR 148 ASN 150
-255 THR 148 GLN 151
-256 ARG 149 GLN 151
-257 ARG 149 GLY 152
-258 ASN 150 GLY 152
-259 ASN 150 ASP 153
-260 GLN 151 ASP 153
-261 GLN 151 HIS 154
-262 GLN 151 LEU 155
-263 GLY 152 HIS 154
-264 GLY 152 LEU 155
-265 GLY 152 LEU 156
-266 ASP 153 LEU 155
-267 ASP 153 LEU 156
-268 ASP 153 HIS 157
-269 HIS 154 LEU 156
-270 HIS 154 HIS 157
-271 HIS 154 SER 158
-272 LEU 155 HIS 157
-273 LEU 155 SER 158
-274 LEU 155 THR 159
-275 LEU 156 SER 158
-276 LEU 156 THR 159
-277 HIS 157 THR 159
-278 HIS 157 ARG 160
-279 SER 158 ARG 160
-280 SER 158 LYS 161
-281 SER 158 GLN 162
-282 THR 159 LYS 161
-283 THR 159 GLN 162
-284 ARG 160 GLN 162
-285 ARG 160 VAL 163
-286 LYS 161 VAL 163
-287 LYS 161 GLU 164
-288 GLN 162 GLU 164
-289 GLN 162 GLU 165
-290 VAL 163 GLU 165
-291 VAL 163 ALA 166
-292 GLU 164 ALA 166
-293 GLU 165 GLY 167
-294 ALA 166 ASP 168
-295 ALA 166 LYS 169
-296 GLY 167 LYS 169
-297 ASP 168 LEU 170
-298 LEU 170 ALA 172
-299 LEU 170 ASP 173
-300 LEU 170 ASP 174
-301 PRO 171 ASP 173
-302 PRO 171 ASP 174
-303 PRO 171 LYS 175
-304 ALA 172 ASP 174
-305 ALA 172 LYS 175
-306 ASP 173 LYS 175
-307 ASP 173 THR 176
-308 ASP 174 THR 176
-309 ASP 174 ALA 177
-310 LYS 175 ALA 177
-311 LYS 175 ILE 178
-312 THR 176 ILE 178
-313 THR 176 GLU 179
-314 ALA 177 GLU 179
-315 ALA 177 SER 180
-316 ALA 177 ALA 181
-317 ILE 178 SER 180
-318 ILE 178 ALA 181
-319 ILE 178 LEU 182
-320 GLU 179 ALA 181
-321 GLU 179 LEU 182
-322 SER 180 LEU 182
-323 SER 180 THR 183
-324 ALA 181 THR 183
-325 ALA 181 ALA 184
-326 ALA 181 LEU 185
-327 LEU 182 ALA 184
-328 LEU 182 LEU 185
-329 THR 183 LEU 185
-330 THR 183 GLU 186
-331 THR 183 THR 187
-332 ALA 184 GLU 186
-333 ALA 184 THR 187
-334 ALA 184 ALA 188
-335 LEU 185 THR 187
-336 LEU 185 ALA 188
-337 GLU 186 ALA 188
-338 GLU 186 LEU 189
-339 THR 187 LEU 189
-340 THR 187 LYS 190
-341 ALA 188 LYS 190
-342 LEU 189 GLY 191
-343 GLY 191 ASP 193
-344 GLU 192 LYS 194
-345 ASP 193 ALA 195
-346 ASP 193 ALA 196
-347 LYS 194 ALA 196
-348 LYS 194 ILE 197
-349 LYS 194 GLU 198
-350 ALA 195 ILE 197
-351 ALA 195 GLU 198
-352 ALA 195 ALA 199
-353 ALA 196 GLU 198
-354 ALA 196 ALA 199
-355 ALA 196 LYS 200
-356 ILE 197 ALA 199
-357 ILE 197 LYS 200
-358 ILE 197 MET 201
-359 GLU 198 LYS 200
-360 GLU 198 MET 201
-361 ALA 199 MET 201
-362 ALA 199 GLN 202
-363 LYS 200 GLN 202
-364 LYS 200 GLU 203
-365 MET 201 GLU 203
-366 MET 201 LEU 204
-367 MET 201 ALA 205
-368 GLN 202 LEU 204
-369 GLN 202 ALA 205
-370 GLN 202 GLN 206
-371 GLU 203 ALA 205
-372 GLU 203 GLN 206
-373 LEU 204 GLN 206
-374 LEU 204 VAL 207
-375 ALA 205 VAL 207
-376 ALA 205 SER 208
-377 GLN 206 SER 208
-378 VAL 207 GLN 209
-379 SER 208 LYS 210
-380 SER 208 LEU 211
-381 GLN 209 LEU 211
-382 GLN 209 MET 212
-383 LYS 210 MET 212
-384 LYS 210 GLU 213
-385 LYS 210 ILE 214
-386 LEU 211 GLU 213
-387 LEU 211 ILE 214
-388 LEU 211 ALA 215
-389 MET 212 ILE 214
-390 MET 212 ALA 215
-391 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -212.153133075884
- VDW energy between peptide-group centers: -390.875246544802
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.53537
- 2 VAL 7 ASN 28 -0.57273
- 3 VAL 7 THR 29 -0.60082
- 4 PRO 9 LYS 27 -0.37511
- 5 LEU 10 ALA 26 -0.42207
- 6 LEU 10 GLN 55 -0.50213
- 7 SER 11 ILE 25 -0.73594
- 8 SER 11 GLN 55 -0.87283
- 9 LEU 12 THR 23 -0.49482
- 10 LEU 12 LEU 24 -0.39533
- 11 LEU 12 LEU 54 -0.68149
- 12 GLY 13 MET 21 -0.33238
- 13 GLY 13 THR 22 -0.42795
- 14 GLY 13 VAL 53 -0.56506
- 15 ILE 14 MET 21 -0.43161
- 16 GLU 15 GLY 19 -0.45809
- 17 GLU 15 VAL 20 -0.81949
- 18 THR 16 GLY 18 -1.28583
- 19 THR 16 LEU 221 -0.30271
- 20 GLY 19 ARG 60 -0.65975
- 21 VAL 20 LYS 59 -0.45131
- 22 VAL 20 ARG 60 -0.59426
- 23 ALA 26 ASN 28 -0.52225
- 24 PRO 32 ILE 91 -0.37255
- 25 THR 33 ASP 90 -0.48292
- 26 LYS 34 THR 88 -0.31974
- 27 LYS 34 PHE 89 -0.45632
- 28 HIS 35 THR 88 -0.44845
- 29 SER 36 VAL 87 -0.39344
- 30 PHE 39 ARG 219 -0.78355
- 31 SER 40 LEU 220 -0.33137
- 32 THR 41 ARG 80 -0.30166
- 33 THR 41 LEU 220 -0.33492
- 34 GLU 43 ASN 45 -0.73621
- 35 GLU 43 PRO 79 -0.60083
- 36 ASP 44 ALA 78 -0.30799
- 37 SER 47 ASP 73 -0.33402
- 38 SER 47 GLY 74 -0.36279
- 39 ALA 48 LEU 72 -0.45158
- 40 VAL 49 THR 223 -0.82482
- 41 SER 50 PHE 70 -0.76646
- 42 ILE 51 GLN 69 -1.00083
- 43 HIS 52 GLY 68 -0.63713
- 44 VAL 53 SER 66 -0.86516
- 45 LEU 54 ASN 64 -0.32160
- 46 LEU 54 LYS 65 -0.54127
- 47 GLN 55 ASN 64 -0.31594
- 48 ARG 60 ALA 62 -0.94527
- 49 ALA 61 ASP 63 -0.87096
- 50 ILE 85 ALA 101 -0.45712
- 51 ILE 85 LYS 102 -0.30401
- 52 GLU 86 ALA 101 -0.32982
- 53 PHE 89 HIS 98 -0.42233
- 54 ASP 90 LEU 97 -0.62287
- 55 ILE 91 GLY 95 -0.45626
- 56 ILE 91 ILE 96 -0.44406
- 57 ASP 92 ASP 94 -0.86032
- 58 ILE 96 ILE 114 -0.34031
- 59 LEU 97 THR 113 -0.58659
- 60 HIS 98 ILE 112 -0.59924
- 61 VAL 99 LYS 111 -0.46579
- 62 SER 100 GLU 109 -0.38370
- 63 SER 100 GLN 110 -0.54768
- 64 ALA 101 LYS 108 -0.31315
- 65 ALA 101 GLU 109 -0.30330
- 66 LYS 102 GLY 107 -0.47561
- 67 ASP 103 ASN 105 -0.71145
- 68 LYS 115 SER 117 -0.88713
- 69 LEU 120 GLU 124 -0.43499
- 70 ASN 121 ASP 123 -1.09445
- 71 ASN 121 GLU 124 -0.64515
- 72 GLU 122 GLU 124 -1.58164
- 73 GLU 122 ILE 125 -0.57382
- 74 ASP 123 ILE 125 -1.11170
- 75 ASP 123 GLN 126 -0.50206
- 76 GLU 124 GLN 126 -1.55316
- 77 GLU 124 LYS 127 -0.69379
- 78 ILE 125 LYS 127 -1.56581
- 79 ILE 125 MET 128 -0.40754
- 80 GLN 126 MET 128 -1.18836
- 81 GLN 126 VAL 129 -0.62334
- 82 LYS 127 VAL 129 -1.46631
- 83 LYS 127 ARG 130 -0.46665
- 84 MET 128 ARG 130 -0.72339
- 85 MET 128 ASP 131 -0.39166
- 86 VAL 129 ASP 131 -1.04885
- 87 ARG 130 ALA 132 -0.55815
- 88 ASP 131 GLU 133 -1.36008
- 89 ASP 131 ALA 134 -0.44422
- 90 ALA 132 ALA 134 -0.91343
- 91 ALA 132 ASN 135 -0.58867
- 92 GLU 133 ASN 135 -1.45517
- 93 ASN 135 GLU 137 -1.28689
- 94 ASN 135 ALA 138 -0.51285
- 95 ALA 136 ALA 138 -1.05154
- 96 ALA 136 ASP 139 -0.51953
- 97 GLU 137 ASP 139 -1.75380
- 98 GLU 137 ARG 140 -0.60860
- 99 ALA 138 ARG 140 -1.22283
-100 ALA 138 LYS 141 -0.60438
-101 ASP 139 LYS 141 -1.22624
-102 ASP 139 PHE 142 -0.42065
-103 ARG 140 PHE 142 -0.75884
-104 ARG 140 GLU 143 -0.49043
-105 LYS 141 GLU 143 -1.52363
-106 LYS 141 GLU 144 -0.41275
-107 PHE 142 GLU 144 -0.84634
-108 PHE 142 LEU 145 -0.37735
-109 GLU 143 LEU 145 -1.43447
-110 GLU 143 VAL 146 -0.40376
-111 GLU 144 VAL 146 -0.75483
-112 GLU 144 GLN 147 -0.35578
-113 LEU 145 GLN 147 -1.06059
-114 LEU 145 THR 148 -0.36959
-115 VAL 146 THR 148 -0.70797
-116 VAL 146 ARG 149 -0.45999
-117 GLN 147 ARG 149 -1.22697
-118 GLN 147 ASN 150 -0.44894
-119 THR 148 ASN 150 -0.91898
-120 THR 148 GLN 151 -0.33734
-121 ARG 149 GLN 151 -1.47283
-122 ARG 149 GLY 152 -0.47179
-123 ASN 150 GLY 152 -1.00800
-124 ASN 150 ASP 153 -0.34403
-125 GLN 151 ASP 153 -1.12998
-126 GLN 151 HIS 154 -0.56937
-127 GLY 152 HIS 154 -1.75648
-128 GLY 152 LEU 155 -0.80127
-129 ASP 153 LEU 155 -1.36307
-130 ASP 153 LEU 156 -0.62248
-131 HIS 154 LEU 156 -1.13124
-132 HIS 154 HIS 157 -0.57190
-133 LEU 155 HIS 157 -0.99954
-134 LEU 155 SER 158 -0.47117
-135 LEU 156 SER 158 -0.87783
-136 LEU 156 THR 159 -0.47640
-137 HIS 157 THR 159 -0.93845
-138 SER 158 ARG 160 -0.55108
-139 SER 158 LYS 161 -0.38754
-140 THR 159 LYS 161 -1.34333
-141 THR 159 GLN 162 -0.34995
-142 ARG 160 GLN 162 -0.56240
-143 LYS 161 VAL 163 -1.37733
-144 LYS 161 GLU 164 -0.44502
-145 GLN 162 GLU 164 -0.94409
-146 GLN 162 GLU 165 -0.37971
-147 VAL 163 GLU 165 -1.24264
-148 VAL 163 ALA 166 -0.43661
-149 GLU 164 ALA 166 -1.21367
-150 ALA 166 ASP 168 -1.00730
-151 ALA 166 LYS 169 -0.48439
-152 GLY 167 LYS 169 -0.68561
-153 PRO 171 ASP 173 -1.18906
-154 PRO 171 ASP 174 -0.62393
-155 ALA 172 ASP 174 -1.36505
-156 ALA 172 LYS 175 -0.46313
-157 ASP 173 LYS 175 -0.85622
-158 ASP 174 THR 176 -0.81559
-159 ASP 174 ALA 177 -0.32883
-160 LYS 175 ALA 177 -0.90341
-161 LYS 175 ILE 178 -0.43298
-162 THR 176 ILE 178 -1.02336
-163 THR 176 GLU 179 -0.37737
-164 ALA 177 GLU 179 -0.95095
-165 ALA 177 SER 180 -0.48970
-166 ILE 178 SER 180 -1.29378
-167 ILE 178 ALA 181 -0.59440
-168 GLU 179 ALA 181 -1.10698
-169 GLU 179 LEU 182 -0.45169
-170 SER 180 LEU 182 -1.10801
-171 SER 180 THR 183 -0.44558
-172 ALA 181 THR 183 -1.08876
-173 ALA 181 ALA 184 -0.48223
-174 LEU 182 ALA 184 -1.14490
-175 LEU 182 LEU 185 -0.48967
-176 THR 183 LEU 185 -1.13130
-177 THR 183 GLU 186 -0.44267
-178 ALA 184 GLU 186 -1.14431
-179 ALA 184 THR 187 -0.59358
-180 LEU 185 THR 187 -1.37396
-181 LEU 185 ALA 188 -0.58338
-182 GLU 186 ALA 188 -1.12306
-183 GLU 186 LEU 189 -0.37504
-184 THR 187 LEU 189 -1.06110
-185 ALA 188 LYS 190 -0.69927
-186 ASP 193 ALA 195 -0.99614
-187 ASP 193 ALA 196 -0.40128
-188 LYS 194 ALA 196 -1.15413
-189 LYS 194 ILE 197 -0.59038
-190 ALA 195 ILE 197 -1.36533
-191 ALA 195 GLU 198 -0.80892
-192 ALA 196 GLU 198 -1.36960
-193 ALA 196 ALA 199 -0.47960
-194 ILE 197 ALA 199 -0.87784
-195 ILE 197 LYS 200 -0.47404
-196 GLU 198 LYS 200 -1.21115
-197 GLU 198 MET 201 -0.40351
-198 ALA 199 MET 201 -0.87007
-199 ALA 199 GLN 202 -0.39393
-200 LYS 200 GLN 202 -1.51583
-201 LYS 200 GLU 203 -0.52341
-202 MET 201 GLU 203 -1.18696
-203 MET 201 LEU 204 -0.55940
-204 GLN 202 LEU 204 -1.65061
-205 GLN 202 ALA 205 -0.79426
-206 GLU 203 ALA 205 -1.41126
-207 GLU 203 GLN 206 -0.38797
-208 LEU 204 GLN 206 -0.88208
-209 LEU 204 VAL 207 -0.34617
-210 ALA 205 VAL 207 -0.63957
-211 SER 208 LYS 210 -0.95906
-212 SER 208 LEU 211 -0.40244
-213 GLN 209 LEU 211 -0.88187
-214 GLN 209 MET 212 -0.36948
-215 LYS 210 MET 212 -1.20313
-216 LYS 210 GLU 213 -0.50334
-217 LEU 211 GLU 213 -1.35816
-218 LEU 211 ILE 214 -0.73231
-219 MET 212 ILE 214 -1.32040
-220 MET 212 ALA 215 -0.62347
-221 GLU 213 ALA 215 -1.03706
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.53537
- 2 VAL 7 THR 29 -0.60082
- 3 PRO 9 LYS 27 -0.37511
- 4 LEU 10 ALA 26 -0.42207
- 5 SER 11 ILE 25 -0.73594
- 6 SER 11 GLN 55 -0.87283
- 7 LEU 12 THR 23 -0.49482
- 8 LEU 12 LEU 54 -0.68149
- 9 GLY 13 THR 22 -0.42795
- 10 GLY 13 VAL 53 -0.56506
- 11 ILE 14 MET 21 -0.43161
- 12 GLU 15 VAL 20 -0.81949
- 13 THR 16 GLY 18 -1.28583
- 14 THR 16 LEU 221 -0.30271
- 15 GLY 19 ARG 60 -0.65975
- 16 VAL 20 LYS 59 -0.45131
- 17 ALA 26 ASN 28 -0.52225
- 18 PRO 32 ILE 91 -0.37255
- 19 THR 33 ASP 90 -0.48292
- 20 LYS 34 PHE 89 -0.45632
- 21 HIS 35 THR 88 -0.44845
- 22 SER 36 VAL 87 -0.39344
- 23 PHE 39 ARG 219 -0.78355
- 24 THR 41 ARG 80 -0.30166
- 25 THR 41 LEU 220 -0.33492
- 26 GLU 43 ASN 45 -0.73621
- 27 GLU 43 PRO 79 -0.60083
- 28 ASP 44 ALA 78 -0.30799
- 29 SER 47 GLY 74 -0.36279
- 30 ALA 48 LEU 72 -0.45158
- 31 VAL 49 THR 223 -0.82482
- 32 SER 50 PHE 70 -0.76646
- 33 ILE 51 GLN 69 -1.00083
- 34 HIS 52 GLY 68 -0.63713
- 35 VAL 53 SER 66 -0.86516
- 36 LEU 54 LYS 65 -0.54127
- 37 GLN 55 ASN 64 -0.31594
- 38 ARG 60 ALA 62 -0.94527
- 39 ALA 61 ASP 63 -0.87096
- 40 ILE 85 ALA 101 -0.45712
- 41 PHE 89 HIS 98 -0.42233
- 42 ASP 90 LEU 97 -0.62287
- 43 ILE 91 GLY 95 -0.45626
- 44 ASP 92 ASP 94 -0.86032
- 45 ILE 96 ILE 114 -0.34031
- 46 LEU 97 THR 113 -0.58659
- 47 HIS 98 ILE 112 -0.59924
- 48 VAL 99 LYS 111 -0.46579
- 49 SER 100 GLN 110 -0.54768
- 50 ALA 101 LYS 108 -0.31315
- 51 LYS 102 GLY 107 -0.47561
- 52 ASP 103 ASN 105 -0.71145
- 53 LYS 115 SER 117 -0.88713
- 54 LEU 120 GLU 124 -0.43499
- 55 ASN 121 ASP 123 -1.09445
- 56 ASN 121 GLU 124 -0.64515
- 57 GLU 122 GLU 124 -1.58164
- 58 GLU 122 ILE 125 -0.57382
- 59 ASP 123 ILE 125 -1.11170
- 60 ASP 123 GLN 126 -0.50206
- 61 GLU 124 GLN 126 -1.55316
- 62 GLU 124 LYS 127 -0.69379
- 63 ILE 125 LYS 127 -1.56581
- 64 ILE 125 MET 128 -0.40754
- 65 GLN 126 MET 128 -1.18836
- 66 GLN 126 VAL 129 -0.62334
- 67 LYS 127 VAL 129 -1.46631
- 68 LYS 127 ARG 130 -0.46665
- 69 MET 128 ARG 130 -0.72339
- 70 MET 128 ASP 131 -0.39166
- 71 VAL 129 ASP 131 -1.04885
- 72 ARG 130 ALA 132 -0.55815
- 73 ASP 131 GLU 133 -1.36008
- 74 ASP 131 ALA 134 -0.44422
- 75 ALA 132 ALA 134 -0.91343
- 76 ALA 132 ASN 135 -0.58867
- 77 GLU 133 ASN 135 -1.45517
- 78 ASN 135 GLU 137 -1.28689
- 79 ASN 135 ALA 138 -0.51285
- 80 ALA 136 ALA 138 -1.05154
- 81 ALA 136 ASP 139 -0.51953
- 82 GLU 137 ASP 139 -1.75380
- 83 GLU 137 ARG 140 -0.60860
- 84 ALA 138 ARG 140 -1.22283
- 85 ALA 138 LYS 141 -0.60438
- 86 ASP 139 LYS 141 -1.22624
- 87 ASP 139 PHE 142 -0.42065
- 88 ARG 140 PHE 142 -0.75884
- 89 ARG 140 GLU 143 -0.49043
- 90 LYS 141 GLU 143 -1.52363
- 91 LYS 141 GLU 144 -0.41275
- 92 PHE 142 GLU 144 -0.84634
- 93 PHE 142 LEU 145 -0.37735
- 94 GLU 143 LEU 145 -1.43447
- 95 GLU 143 VAL 146 -0.40376
- 96 GLU 144 VAL 146 -0.75483
- 97 GLU 144 GLN 147 -0.35578
- 98 LEU 145 GLN 147 -1.06059
- 99 LEU 145 THR 148 -0.36959
-100 VAL 146 THR 148 -0.70797
-101 VAL 146 ARG 149 -0.45999
-102 GLN 147 ARG 149 -1.22697
-103 GLN 147 ASN 150 -0.44894
-104 THR 148 ASN 150 -0.91898
-105 THR 148 GLN 151 -0.33734
-106 ARG 149 GLN 151 -1.47283
-107 ARG 149 GLY 152 -0.47179
-108 ASN 150 GLY 152 -1.00800
-109 ASN 150 ASP 153 -0.34403
-110 GLN 151 ASP 153 -1.12998
-111 GLN 151 HIS 154 -0.56937
-112 GLY 152 HIS 154 -1.75648
-113 GLY 152 LEU 155 -0.80127
-114 ASP 153 LEU 155 -1.36307
-115 ASP 153 LEU 156 -0.62248
-116 HIS 154 LEU 156 -1.13124
-117 HIS 154 HIS 157 -0.57190
-118 LEU 155 HIS 157 -0.99954
-119 LEU 155 SER 158 -0.47117
-120 LEU 156 SER 158 -0.87783
-121 LEU 156 THR 159 -0.47640
-122 HIS 157 THR 159 -0.93845
-123 SER 158 ARG 160 -0.55108
-124 SER 158 LYS 161 -0.38754
-125 THR 159 LYS 161 -1.34333
-126 THR 159 GLN 162 -0.34995
-127 ARG 160 GLN 162 -0.56240
-128 LYS 161 VAL 163 -1.37733
-129 LYS 161 GLU 164 -0.44502
-130 GLN 162 GLU 164 -0.94409
-131 GLN 162 GLU 165 -0.37971
-132 VAL 163 GLU 165 -1.24264
-133 VAL 163 ALA 166 -0.43661
-134 GLU 164 ALA 166 -1.21367
-135 ALA 166 ASP 168 -1.00730
-136 ALA 166 LYS 169 -0.48439
-137 GLY 167 LYS 169 -0.68561
-138 PRO 171 ASP 173 -1.18906
-139 PRO 171 ASP 174 -0.62393
-140 ALA 172 ASP 174 -1.36505
-141 ALA 172 LYS 175 -0.46313
-142 ASP 173 LYS 175 -0.85622
-143 ASP 174 THR 176 -0.81559
-144 ASP 174 ALA 177 -0.32883
-145 LYS 175 ALA 177 -0.90341
-146 LYS 175 ILE 178 -0.43298
-147 THR 176 ILE 178 -1.02336
-148 THR 176 GLU 179 -0.37737
-149 ALA 177 GLU 179 -0.95095
-150 ALA 177 SER 180 -0.48970
-151 ILE 178 SER 180 -1.29378
-152 ILE 178 ALA 181 -0.59440
-153 GLU 179 ALA 181 -1.10698
-154 GLU 179 LEU 182 -0.45169
-155 SER 180 LEU 182 -1.10801
-156 SER 180 THR 183 -0.44558
-157 ALA 181 THR 183 -1.08876
-158 ALA 181 ALA 184 -0.48223
-159 LEU 182 ALA 184 -1.14490
-160 LEU 182 LEU 185 -0.48967
-161 THR 183 LEU 185 -1.13130
-162 THR 183 GLU 186 -0.44267
-163 ALA 184 GLU 186 -1.14431
-164 ALA 184 THR 187 -0.59358
-165 LEU 185 THR 187 -1.37396
-166 LEU 185 ALA 188 -0.58338
-167 GLU 186 ALA 188 -1.12306
-168 GLU 186 LEU 189 -0.37504
-169 THR 187 LEU 189 -1.06110
-170 ALA 188 LYS 190 -0.69927
-171 ASP 193 ALA 195 -0.99614
-172 ASP 193 ALA 196 -0.40128
-173 LYS 194 ALA 196 -1.15413
-174 LYS 194 ILE 197 -0.59038
-175 ALA 195 ILE 197 -1.36533
-176 ALA 195 GLU 198 -0.80892
-177 ALA 196 GLU 198 -1.36960
-178 ALA 196 ALA 199 -0.47960
-179 ILE 197 ALA 199 -0.87784
-180 ILE 197 LYS 200 -0.47404
-181 GLU 198 LYS 200 -1.21115
-182 GLU 198 MET 201 -0.40351
-183 ALA 199 MET 201 -0.87007
-184 ALA 199 GLN 202 -0.39393
-185 LYS 200 GLN 202 -1.51583
-186 LYS 200 GLU 203 -0.52341
-187 MET 201 GLU 203 -1.18696
-188 MET 201 LEU 204 -0.55940
-189 GLN 202 LEU 204 -1.65061
-190 GLN 202 ALA 205 -0.79426
-191 GLU 203 ALA 205 -1.41126
-192 GLU 203 GLN 206 -0.38797
-193 LEU 204 GLN 206 -0.88208
-194 LEU 204 VAL 207 -0.34617
-195 ALA 205 VAL 207 -0.63957
-196 SER 208 LYS 210 -0.95906
-197 SER 208 LEU 211 -0.40244
-198 GLN 209 LEU 211 -0.88187
-199 GLN 209 MET 212 -0.36948
-200 LYS 210 MET 212 -1.20313
-201 LYS 210 GLU 213 -0.50334
-202 LEU 211 GLU 213 -1.35816
-203 LEU 211 ILE 214 -0.73231
-204 MET 212 ILE 214 -1.32040
-205 MET 212 ALA 215 -0.62347
-206 GLU 213 ALA 215 -1.03706
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 173 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 10 13 55 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 95 100 114 109
- UNRES seq:
- beta 9 12 28 25
- beta 11 14 56 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 96 101 115 110
- helix 122 133
- helix 136 161
- helix 174 191
- helix 194 209
- helix 210 216
- roznica 0.370953753651304 1
- roznica 0.371413440562084 1
- roznica 0.371872110067980 1
- roznica 0.372329378969173 1
- roznica 0.372784856500627 1
- roznica 0.373238143626355 1
- roznica 0.373688832427185 1
- roznica 0.374136505661402 1
- roznica 0.374580736466990 1
- roznica 0.375021088240021 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 GLY 19 ALA 61
- 54 VAL 20 LYS 59
- 55 VAL 20 ARG 60
- 56 THR 23 ILE 25
- 57 ALA 26 ASN 28
- 58 LYS 27 THR 29
- 59 THR 30 PRO 32
- 60 ILE 31 ILE 91
- 61 ILE 31 ASP 92
- 62 PRO 32 ASP 90
- 63 PRO 32 ILE 91
- 64 THR 33 PHE 89
- 65 THR 33 ASP 90
- 66 LYS 34 THR 88
- 67 LYS 34 PHE 89
- 68 HIS 35 VAL 87
- 69 HIS 35 THR 88
- 70 SER 36 GLU 86
- 71 SER 36 VAL 87
- 72 GLN 37 GLU 86
- 73 VAL 38 GLN 84
- 74 VAL 38 ASN 218
- 75 PHE 39 PRO 83
- 76 PHE 39 GLN 84
- 77 PHE 39 ASN 218
- 78 PHE 39 ARG 219
- 79 PHE 39 LEU 220
- 80 SER 40 ALA 42
- 81 SER 40 ARG 80
- 82 SER 40 GLY 81
- 83 SER 40 MET 82
- 84 SER 40 PRO 83
- 85 SER 40 ARG 219
- 86 SER 40 LEU 220
- 87 THR 41 GLU 43
- 88 THR 41 ARG 80
- 89 THR 41 LEU 220
- 90 THR 41 LEU 221
- 91 ALA 42 ARG 80
- 92 GLU 43 ASN 45
- 93 GLU 43 PRO 79
- 94 GLU 43 ARG 80
- 95 ASP 44 GLN 46
- 96 ASP 44 PRO 77
- 97 ASP 44 ALA 78
- 98 ASP 44 PRO 79
- 99 ASN 45 SER 47
-100 ASN 45 PRO 77
-101 GLN 46 ALA 48
-102 SER 47 ASP 73
-103 SER 47 GLY 74
-104 ALA 48 ASN 71
-105 ALA 48 LEU 72
-106 ALA 48 ASP 73
-107 ALA 48 THR 223
-108 VAL 49 PHE 70
-109 VAL 49 ASN 71
-110 VAL 49 LEU 222
-111 VAL 49 THR 223
-112 SER 50 GLN 69
-113 SER 50 PHE 70
-114 ILE 51 GLY 68
-115 ILE 51 GLN 69
-116 ILE 51 PHE 70
-117 HIS 52 SER 66
-118 HIS 52 LEU 67
-119 HIS 52 GLY 68
-120 HIS 52 GLN 69
-121 VAL 53 LYS 65
-122 VAL 53 SER 66
-123 VAL 53 LEU 67
-124 LEU 54 ASN 64
-125 LEU 54 LYS 65
-126 LEU 54 SER 66
-127 GLN 55 ASN 64
-128 GLY 56 ARG 58
-129 GLU 57 LYS 59
-130 ARG 58 ARG 60
-131 LYS 59 ALA 61
-132 ARG 60 ALA 62
-133 ARG 60 ASP 63
-134 ALA 61 ASP 63
-135 ALA 62 ASN 64
-136 LYS 65 LEU 67
-137 SER 66 GLY 68
-138 ILE 75 PRO 77
-139 PRO 79 GLY 81
-140 ARG 80 MET 82
-141 GLY 81 PRO 83
-142 ILE 85 ALA 101
-143 ILE 85 LYS 102
-144 GLU 86 SER 100
-145 GLU 86 ALA 101
-146 VAL 87 VAL 99
-147 VAL 87 SER 100
-148 THR 88 HIS 98
-149 THR 88 VAL 99
-150 PHE 89 LEU 97
-151 PHE 89 HIS 98
-152 ASP 90 ILE 96
-153 ASP 90 LEU 97
-154 ILE 91 ALA 93
-155 ILE 91 ASP 94
-156 ILE 91 GLY 95
-157 ILE 91 ILE 96
-158 ILE 91 LEU 97
-159 ASP 92 ASP 94
-160 ASP 92 GLY 95
-161 ALA 93 GLY 95
-162 ASP 94 ILE 96
-163 GLY 95 LYS 115
-164 ILE 96 THR 113
-165 ILE 96 ILE 114
-166 ILE 96 LYS 115
-167 LEU 97 ILE 112
-168 LEU 97 THR 113
-169 HIS 98 LYS 111
-170 HIS 98 ILE 112
-171 HIS 98 THR 113
-172 VAL 99 GLN 110
-173 VAL 99 LYS 111
-174 SER 100 GLU 109
-175 SER 100 GLN 110
-176 ALA 101 LYS 108
-177 ALA 101 GLU 109
-178 LYS 102 LYS 104
-179 LYS 102 SER 106
-180 LYS 102 GLY 107
-181 LYS 102 LYS 108
-182 ASP 103 ASN 105
-183 ASP 103 SER 106
-184 LYS 104 SER 106
-185 ASN 105 GLY 107
-186 SER 106 LYS 108
-187 ILE 114 ALA 116
-188 LYS 115 SER 117
-189 ALA 116 SER 118
-190 LEU 120 GLU 122
-191 LEU 120 ASP 123
-192 LEU 120 GLU 124
-193 ASN 121 ASP 123
-194 ASN 121 GLU 124
-195 ASN 121 ILE 125
-196 GLU 122 GLU 124
-197 GLU 122 ILE 125
-198 GLU 122 GLN 126
-199 ASP 123 ILE 125
-200 ASP 123 GLN 126
-201 ASP 123 LYS 127
-202 GLU 124 GLN 126
-203 GLU 124 LYS 127
-204 ILE 125 LYS 127
-205 ILE 125 MET 128
-206 GLN 126 MET 128
-207 GLN 126 VAL 129
-208 GLN 126 ARG 130
-209 LYS 127 VAL 129
-210 LYS 127 ARG 130
-211 LYS 127 ASP 131
-212 MET 128 ARG 130
-213 MET 128 ASP 131
-214 VAL 129 ASP 131
-215 VAL 129 ALA 132
-216 ARG 130 ALA 132
-217 ARG 130 GLU 133
-218 ASP 131 GLU 133
-219 ASP 131 ALA 134
-220 ASP 131 ASN 135
-221 ALA 132 ALA 134
-222 ALA 132 ASN 135
-223 GLU 133 ASN 135
-224 ALA 134 ALA 136
-225 ASN 135 GLU 137
-226 ASN 135 ALA 138
-227 ALA 136 ALA 138
-228 ALA 136 ASP 139
-229 GLU 137 ASP 139
-230 GLU 137 ARG 140
-231 GLU 137 LYS 141
-232 ALA 138 ARG 140
-233 ALA 138 LYS 141
-234 ALA 138 PHE 142
-235 ASP 139 LYS 141
-236 ASP 139 PHE 142
-237 ASP 139 GLU 143
-238 ARG 140 PHE 142
-239 ARG 140 GLU 143
-240 LYS 141 GLU 143
-241 LYS 141 GLU 144
-242 PHE 142 GLU 144
-243 PHE 142 LEU 145
-244 GLU 143 LEU 145
-245 GLU 143 VAL 146
-246 GLU 144 VAL 146
-247 GLU 144 GLN 147
-248 LEU 145 GLN 147
-249 LEU 145 THR 148
-250 LEU 145 ARG 149
-251 VAL 146 THR 148
-252 VAL 146 ARG 149
-253 VAL 146 ASN 150
-254 GLN 147 ARG 149
-255 GLN 147 ASN 150
-256 THR 148 ASN 150
-257 THR 148 GLN 151
-258 ARG 149 GLN 151
-259 ARG 149 GLY 152
-260 ASN 150 GLY 152
-261 ASN 150 ASP 153
-262 GLN 151 ASP 153
-263 GLN 151 HIS 154
-264 GLN 151 LEU 155
-265 GLY 152 HIS 154
-266 GLY 152 LEU 155
-267 GLY 152 LEU 156
-268 ASP 153 LEU 155
-269 ASP 153 LEU 156
-270 ASP 153 HIS 157
-271 HIS 154 LEU 156
-272 HIS 154 HIS 157
-273 HIS 154 SER 158
-274 LEU 155 HIS 157
-275 LEU 155 SER 158
-276 LEU 155 THR 159
-277 LEU 156 SER 158
-278 LEU 156 THR 159
-279 HIS 157 THR 159
-280 HIS 157 ARG 160
-281 SER 158 ARG 160
-282 SER 158 LYS 161
-283 SER 158 GLN 162
-284 THR 159 LYS 161
-285 THR 159 GLN 162
-286 ARG 160 GLN 162
-287 ARG 160 VAL 163
-288 LYS 161 VAL 163
-289 LYS 161 GLU 164
-290 GLN 162 GLU 164
-291 GLN 162 GLU 165
-292 VAL 163 GLU 165
-293 VAL 163 ALA 166
-294 GLU 164 ALA 166
-295 GLU 165 GLY 167
-296 ALA 166 ASP 168
-297 ALA 166 LYS 169
-298 GLY 167 LYS 169
-299 ASP 168 LEU 170
-300 LEU 170 ALA 172
-301 LEU 170 ASP 173
-302 LEU 170 ASP 174
-303 PRO 171 ASP 173
-304 PRO 171 ASP 174
-305 PRO 171 LYS 175
-306 ALA 172 ASP 174
-307 ALA 172 LYS 175
-308 ASP 173 LYS 175
-309 ASP 173 THR 176
-310 ASP 174 THR 176
-311 ASP 174 ALA 177
-312 LYS 175 ALA 177
-313 LYS 175 ILE 178
-314 THR 176 ILE 178
-315 THR 176 GLU 179
-316 ALA 177 GLU 179
-317 ALA 177 SER 180
-318 ALA 177 ALA 181
-319 ILE 178 SER 180
-320 ILE 178 ALA 181
-321 ILE 178 LEU 182
-322 GLU 179 ALA 181
-323 GLU 179 LEU 182
-324 SER 180 LEU 182
-325 SER 180 THR 183
-326 ALA 181 THR 183
-327 ALA 181 ALA 184
-328 LEU 182 ALA 184
-329 LEU 182 LEU 185
-330 THR 183 LEU 185
-331 THR 183 GLU 186
-332 THR 183 THR 187
-333 ALA 184 GLU 186
-334 ALA 184 THR 187
-335 ALA 184 ALA 188
-336 LEU 185 THR 187
-337 LEU 185 ALA 188
-338 GLU 186 ALA 188
-339 GLU 186 LEU 189
-340 THR 187 LEU 189
-341 THR 187 LYS 190
-342 ALA 188 LYS 190
-343 LEU 189 GLY 191
-344 GLY 191 ASP 193
-345 GLU 192 LYS 194
-346 ASP 193 ALA 195
-347 ASP 193 ALA 196
-348 LYS 194 ALA 196
-349 LYS 194 ILE 197
-350 LYS 194 GLU 198
-351 ALA 195 ILE 197
-352 ALA 195 GLU 198
-353 ALA 195 ALA 199
-354 ALA 196 GLU 198
-355 ALA 196 ALA 199
-356 ALA 196 LYS 200
-357 ILE 197 ALA 199
-358 ILE 197 LYS 200
-359 ILE 197 MET 201
-360 GLU 198 LYS 200
-361 GLU 198 MET 201
-362 ALA 199 MET 201
-363 ALA 199 GLN 202
-364 LYS 200 GLN 202
-365 LYS 200 GLU 203
-366 MET 201 GLU 203
-367 MET 201 LEU 204
-368 MET 201 ALA 205
-369 GLN 202 LEU 204
-370 GLN 202 ALA 205
-371 GLN 202 GLN 206
-372 GLU 203 ALA 205
-373 GLU 203 GLN 206
-374 LEU 204 GLN 206
-375 LEU 204 VAL 207
-376 ALA 205 VAL 207
-377 ALA 205 SER 208
-378 GLN 206 SER 208
-379 VAL 207 GLN 209
-380 SER 208 LYS 210
-381 SER 208 LEU 211
-382 GLN 209 LEU 211
-383 GLN 209 MET 212
-384 LYS 210 MET 212
-385 LYS 210 GLU 213
-386 LYS 210 ILE 214
-387 LEU 211 GLU 213
-388 LEU 211 ILE 214
-389 LEU 211 ALA 215
-390 MET 212 ILE 214
-391 MET 212 ALA 215
-392 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -212.384786782393
- VDW energy between peptide-group centers: -389.754679826527
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.52833
- 2 VAL 7 ASN 28 -0.57364
- 3 VAL 7 THR 29 -0.60186
- 4 PRO 9 LYS 27 -0.37316
- 5 LEU 10 ALA 26 -0.42039
- 6 LEU 10 GLN 55 -0.49895
- 7 SER 11 ILE 25 -0.73131
- 8 SER 11 GLN 55 -0.87066
- 9 LEU 12 THR 23 -0.49438
- 10 LEU 12 LEU 24 -0.39372
- 11 LEU 12 LEU 54 -0.67719
- 12 GLY 13 MET 21 -0.33752
- 13 GLY 13 THR 22 -0.43611
- 14 GLY 13 VAL 53 -0.56443
- 15 ILE 14 MET 21 -0.43607
- 16 GLU 15 GLY 19 -0.45572
- 17 GLU 15 VAL 20 -0.81685
- 18 THR 16 GLY 18 -1.27683
- 19 THR 16 LEU 221 -0.30131
- 20 GLY 19 ARG 60 -0.65324
- 21 VAL 20 LYS 59 -0.45321
- 22 VAL 20 ARG 60 -0.58870
- 23 ALA 26 ASN 28 -0.52330
- 24 PRO 32 ILE 91 -0.36961
- 25 THR 33 ASP 90 -0.48311
- 26 LYS 34 THR 88 -0.31782
- 27 LYS 34 PHE 89 -0.45394
- 28 HIS 35 THR 88 -0.44481
- 29 SER 36 VAL 87 -0.39309
- 30 PHE 39 ARG 219 -0.78173
- 31 SER 40 LEU 220 -0.33404
- 32 THR 41 ARG 80 -0.30140
- 33 THR 41 LEU 220 -0.33848
- 34 GLU 43 ASN 45 -0.73230
- 35 GLU 43 PRO 79 -0.63443
- 36 ASP 44 ALA 78 -0.31023
- 37 SER 47 ASP 73 -0.33225
- 38 SER 47 GLY 74 -0.36151
- 39 ALA 48 LEU 72 -0.45438
- 40 VAL 49 THR 223 -0.82718
- 41 SER 50 PHE 70 -0.76912
- 42 ILE 51 GLN 69 -1.00487
- 43 HIS 52 GLY 68 -0.64025
- 44 VAL 53 SER 66 -0.86481
- 45 LEU 54 ASN 64 -0.32327
- 46 LEU 54 LYS 65 -0.53864
- 47 GLN 55 ASN 64 -0.31731
- 48 ARG 60 ALA 62 -0.95161
- 49 ALA 61 ASP 63 -0.87119
- 50 ILE 85 ALA 101 -0.45369
- 51 ILE 85 LYS 102 -0.30421
- 52 GLU 86 ALA 101 -0.33020
- 53 PHE 89 HIS 98 -0.42047
- 54 ASP 90 LEU 97 -0.61737
- 55 ILE 91 GLY 95 -0.45614
- 56 ILE 91 ILE 96 -0.44578
- 57 ASP 92 ASP 94 -0.86265
- 58 ILE 96 ILE 114 -0.34081
- 59 LEU 97 THR 113 -0.59190
- 60 HIS 98 ILE 112 -0.60118
- 61 VAL 99 LYS 111 -0.47101
- 62 SER 100 GLU 109 -0.38743
- 63 SER 100 GLN 110 -0.55516
- 64 ALA 101 LYS 108 -0.31329
- 65 ALA 101 GLU 109 -0.30558
- 66 LYS 102 GLY 107 -0.47025
- 67 ASP 103 ASN 105 -0.72127
- 68 LYS 115 SER 117 -0.88690
- 69 LEU 120 GLU 124 -0.43923
- 70 ASN 121 ASP 123 -1.10587
- 71 ASN 121 GLU 124 -0.67730
- 72 GLU 122 GLU 124 -1.67886
- 73 GLU 122 ILE 125 -0.58641
- 74 ASP 123 ILE 125 -1.08417
- 75 ASP 123 GLN 126 -0.49150
- 76 GLU 124 GLN 126 -1.51379
- 77 GLU 124 LYS 127 -0.69456
- 78 ILE 125 LYS 127 -1.61142
- 79 ILE 125 MET 128 -0.41071
- 80 GLN 126 MET 128 -1.21812
- 81 GLN 126 VAL 129 -0.63108
- 82 LYS 127 VAL 129 -1.42975
- 83 LYS 127 ARG 130 -0.45914
- 84 MET 128 ARG 130 -0.71507
- 85 MET 128 ASP 131 -0.39095
- 86 VAL 129 ASP 131 -1.05396
- 87 ARG 130 ALA 132 -0.54192
- 88 ASP 131 GLU 133 -1.31106
- 89 ASP 131 ALA 134 -0.43933
- 90 ALA 132 ALA 134 -0.90900
- 91 ALA 132 ASN 135 -0.62027
- 92 GLU 133 ASN 135 -1.57745
- 93 ASN 135 GLU 137 -1.22756
- 94 ASN 135 ALA 138 -0.50025
- 95 ALA 136 ALA 138 -1.05346
- 96 ALA 136 ASP 139 -0.52259
- 97 GLU 137 ASP 139 -1.81708
- 98 GLU 137 ARG 140 -0.61888
- 99 ALA 138 ARG 140 -1.20584
-100 ALA 138 LYS 141 -0.60505
-101 ASP 139 LYS 141 -1.22020
-102 ASP 139 PHE 142 -0.41000
-103 ARG 140 PHE 142 -0.74516
-104 ARG 140 GLU 143 -0.48431
-105 LYS 141 GLU 143 -1.49304
-106 LYS 141 GLU 144 -0.41215
-107 PHE 142 GLU 144 -0.85558
-108 PHE 142 LEU 145 -0.37828
-109 GLU 143 LEU 145 -1.47179
-110 GLU 143 VAL 146 -0.41081
-111 GLU 144 VAL 146 -0.75183
-112 GLU 144 GLN 147 -0.35724
-113 LEU 145 GLN 147 -1.07009
-114 LEU 145 THR 148 -0.36484
-115 VAL 146 THR 148 -0.69817
-116 VAL 146 ARG 149 -0.45391
-117 GLN 147 ARG 149 -1.21386
-118 GLN 147 ASN 150 -0.44612
-119 THR 148 ASN 150 -0.91186
-120 THR 148 GLN 151 -0.33679
-121 ARG 149 GLN 151 -1.50980
-122 ARG 149 GLY 152 -0.47850
-123 ASN 150 GLY 152 -1.00309
-124 ASN 150 ASP 153 -0.34124
-125 GLN 151 ASP 153 -1.11426
-126 GLN 151 HIS 154 -0.56685
-127 GLY 152 HIS 154 -1.77446
-128 GLY 152 LEU 155 -0.80728
-129 ASP 153 LEU 155 -1.37159
-130 ASP 153 LEU 156 -0.63078
-131 HIS 154 LEU 156 -1.14471
-132 HIS 154 HIS 157 -0.57248
-133 LEU 155 HIS 157 -0.99840
-134 LEU 155 SER 158 -0.46676
-135 LEU 156 SER 158 -0.87465
-136 LEU 156 THR 159 -0.47809
-137 HIS 157 THR 159 -0.93390
-138 SER 158 ARG 160 -0.54057
-139 SER 158 LYS 161 -0.38060
-140 THR 159 LYS 161 -1.32585
-141 THR 159 GLN 162 -0.35112
-142 ARG 160 GLN 162 -0.56447
-143 LYS 161 VAL 163 -1.42252
-144 LYS 161 GLU 164 -0.45025
-145 GLN 162 GLU 164 -0.91873
-146 GLN 162 GLU 165 -0.37213
-147 VAL 163 GLU 165 -1.22713
-148 VAL 163 ALA 166 -0.43581
-149 GLU 164 ALA 166 -1.23914
-150 ALA 166 ASP 168 -1.00384
-151 ALA 166 LYS 169 -0.48506
-152 GLY 167 LYS 169 -0.68708
-153 PRO 171 ASP 173 -1.18300
-154 PRO 171 ASP 174 -0.62073
-155 ALA 172 ASP 174 -1.35310
-156 ALA 172 LYS 175 -0.46145
-157 ASP 173 LYS 175 -0.85900
-158 ASP 174 THR 176 -0.81716
-159 ASP 174 ALA 177 -0.32866
-160 LYS 175 ALA 177 -0.90320
-161 LYS 175 ILE 178 -0.43413
-162 THR 176 ILE 178 -1.02398
-163 THR 176 GLU 179 -0.37784
-164 ALA 177 GLU 179 -0.96248
-165 ALA 177 SER 180 -0.49272
-166 ILE 178 SER 180 -1.29263
-167 ILE 178 ALA 181 -0.59416
-168 GLU 179 ALA 181 -1.10908
-169 GLU 179 LEU 182 -0.45041
-170 SER 180 LEU 182 -1.11037
-171 SER 180 THR 183 -0.44558
-172 ALA 181 THR 183 -1.08497
-173 ALA 181 ALA 184 -0.47938
-174 LEU 182 ALA 184 -1.14279
-175 LEU 182 LEU 185 -0.48682
-176 THR 183 LEU 185 -1.12081
-177 THR 183 GLU 186 -0.44297
-178 ALA 184 GLU 186 -1.15182
-179 ALA 184 THR 187 -0.59507
-180 LEU 185 THR 187 -1.37499
-181 LEU 185 ALA 188 -0.58389
-182 GLU 186 ALA 188 -1.11697
-183 GLU 186 LEU 189 -0.37562
-184 THR 187 LEU 189 -1.06966
-185 ALA 188 LYS 190 -0.69725
-186 ASP 193 ALA 195 -0.99495
-187 ASP 193 ALA 196 -0.39962
-188 LYS 194 ALA 196 -1.14802
-189 LYS 194 ILE 197 -0.59173
-190 ALA 195 ILE 197 -1.36813
-191 ALA 195 GLU 198 -0.81565
-192 ALA 196 GLU 198 -1.37550
-193 ALA 196 ALA 199 -0.48329
-194 ILE 197 ALA 199 -0.88012
-195 ILE 197 LYS 200 -0.47339
-196 GLU 198 LYS 200 -1.19928
-197 GLU 198 MET 201 -0.40270
-198 ALA 199 MET 201 -0.87302
-199 ALA 199 GLN 202 -0.39415
-200 LYS 200 GLN 202 -1.52984
-201 LYS 200 GLU 203 -0.52455
-202 MET 201 GLU 203 -1.17911
-203 MET 201 LEU 204 -0.55895
-204 GLN 202 LEU 204 -1.64450
-205 GLN 202 ALA 205 -0.79915
-206 GLU 203 ALA 205 -1.42207
-207 GLU 203 GLN 206 -0.39065
-208 LEU 204 GLN 206 -0.87791
-209 LEU 204 VAL 207 -0.34434
-210 ALA 205 VAL 207 -0.63712
-211 SER 208 LYS 210 -0.96897
-212 SER 208 LEU 211 -0.40402
-213 GLN 209 LEU 211 -0.87634
-214 GLN 209 MET 212 -0.36982
-215 LYS 210 MET 212 -1.21646
-216 LYS 210 GLU 213 -0.50854
-217 LEU 211 GLU 213 -1.36185
-218 LEU 211 ILE 214 -0.74126
-219 MET 212 ILE 214 -1.33098
-220 MET 212 ALA 215 -0.62298
-221 GLU 213 ALA 215 -1.02706
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.52833
- 2 VAL 7 THR 29 -0.60186
- 3 PRO 9 LYS 27 -0.37316
- 4 LEU 10 ALA 26 -0.42039
- 5 SER 11 ILE 25 -0.73131
- 6 SER 11 GLN 55 -0.87066
- 7 LEU 12 THR 23 -0.49438
- 8 LEU 12 LEU 54 -0.67719
- 9 GLY 13 THR 22 -0.43611
- 10 GLY 13 VAL 53 -0.56443
- 11 ILE 14 MET 21 -0.43607
- 12 GLU 15 VAL 20 -0.81685
- 13 THR 16 GLY 18 -1.27683
- 14 THR 16 LEU 221 -0.30131
- 15 GLY 19 ARG 60 -0.65324
- 16 VAL 20 LYS 59 -0.45321
- 17 ALA 26 ASN 28 -0.52330
- 18 PRO 32 ILE 91 -0.36961
- 19 THR 33 ASP 90 -0.48311
- 20 LYS 34 PHE 89 -0.45394
- 21 HIS 35 THR 88 -0.44481
- 22 SER 36 VAL 87 -0.39309
- 23 PHE 39 ARG 219 -0.78173
- 24 THR 41 ARG 80 -0.30140
- 25 THR 41 LEU 220 -0.33848
- 26 GLU 43 ASN 45 -0.73230
- 27 GLU 43 PRO 79 -0.63443
- 28 ASP 44 ALA 78 -0.31023
- 29 SER 47 GLY 74 -0.36151
- 30 ALA 48 LEU 72 -0.45438
- 31 VAL 49 THR 223 -0.82718
- 32 SER 50 PHE 70 -0.76912
- 33 ILE 51 GLN 69 -1.00487
- 34 HIS 52 GLY 68 -0.64025
- 35 VAL 53 SER 66 -0.86481
- 36 LEU 54 LYS 65 -0.53864
- 37 GLN 55 ASN 64 -0.31731
- 38 ARG 60 ALA 62 -0.95161
- 39 ALA 61 ASP 63 -0.87119
- 40 ILE 85 ALA 101 -0.45369
- 41 PHE 89 HIS 98 -0.42047
- 42 ASP 90 LEU 97 -0.61737
- 43 ILE 91 GLY 95 -0.45614
- 44 ASP 92 ASP 94 -0.86265
- 45 ILE 96 ILE 114 -0.34081
- 46 LEU 97 THR 113 -0.59190
- 47 HIS 98 ILE 112 -0.60118
- 48 VAL 99 LYS 111 -0.47101
- 49 SER 100 GLN 110 -0.55516
- 50 ALA 101 LYS 108 -0.31329
- 51 LYS 102 GLY 107 -0.47025
- 52 ASP 103 ASN 105 -0.72127
- 53 LYS 115 SER 117 -0.88690
- 54 LEU 120 GLU 124 -0.43923
- 55 ASN 121 ASP 123 -1.10587
- 56 ASN 121 GLU 124 -0.67730
- 57 GLU 122 GLU 124 -1.67886
- 58 GLU 122 ILE 125 -0.58641
- 59 ASP 123 ILE 125 -1.08417
- 60 ASP 123 GLN 126 -0.49150
- 61 GLU 124 GLN 126 -1.51379
- 62 GLU 124 LYS 127 -0.69456
- 63 ILE 125 LYS 127 -1.61142
- 64 ILE 125 MET 128 -0.41071
- 65 GLN 126 MET 128 -1.21812
- 66 GLN 126 VAL 129 -0.63108
- 67 LYS 127 VAL 129 -1.42975
- 68 LYS 127 ARG 130 -0.45914
- 69 MET 128 ARG 130 -0.71507
- 70 MET 128 ASP 131 -0.39095
- 71 VAL 129 ASP 131 -1.05396
- 72 ARG 130 ALA 132 -0.54192
- 73 ASP 131 GLU 133 -1.31106
- 74 ASP 131 ALA 134 -0.43933
- 75 ALA 132 ALA 134 -0.90900
- 76 ALA 132 ASN 135 -0.62027
- 77 GLU 133 ASN 135 -1.57745
- 78 ASN 135 GLU 137 -1.22756
- 79 ASN 135 ALA 138 -0.50025
- 80 ALA 136 ALA 138 -1.05346
- 81 ALA 136 ASP 139 -0.52259
- 82 GLU 137 ASP 139 -1.81708
- 83 GLU 137 ARG 140 -0.61888
- 84 ALA 138 ARG 140 -1.20584
- 85 ALA 138 LYS 141 -0.60505
- 86 ASP 139 LYS 141 -1.22020
- 87 ASP 139 PHE 142 -0.41000
- 88 ARG 140 PHE 142 -0.74516
- 89 ARG 140 GLU 143 -0.48431
- 90 LYS 141 GLU 143 -1.49304
- 91 LYS 141 GLU 144 -0.41215
- 92 PHE 142 GLU 144 -0.85558
- 93 PHE 142 LEU 145 -0.37828
- 94 GLU 143 LEU 145 -1.47179
- 95 GLU 143 VAL 146 -0.41081
- 96 GLU 144 VAL 146 -0.75183
- 97 GLU 144 GLN 147 -0.35724
- 98 LEU 145 GLN 147 -1.07009
- 99 LEU 145 THR 148 -0.36484
-100 VAL 146 THR 148 -0.69817
-101 VAL 146 ARG 149 -0.45391
-102 GLN 147 ARG 149 -1.21386
-103 GLN 147 ASN 150 -0.44612
-104 THR 148 ASN 150 -0.91186
-105 THR 148 GLN 151 -0.33679
-106 ARG 149 GLN 151 -1.50980
-107 ARG 149 GLY 152 -0.47850
-108 ASN 150 GLY 152 -1.00309
-109 ASN 150 ASP 153 -0.34124
-110 GLN 151 ASP 153 -1.11426
-111 GLN 151 HIS 154 -0.56685
-112 GLY 152 HIS 154 -1.77446
-113 GLY 152 LEU 155 -0.80728
-114 ASP 153 LEU 155 -1.37159
-115 ASP 153 LEU 156 -0.63078
-116 HIS 154 LEU 156 -1.14471
-117 HIS 154 HIS 157 -0.57248
-118 LEU 155 HIS 157 -0.99840
-119 LEU 155 SER 158 -0.46676
-120 LEU 156 SER 158 -0.87465
-121 LEU 156 THR 159 -0.47809
-122 HIS 157 THR 159 -0.93390
-123 SER 158 ARG 160 -0.54057
-124 SER 158 LYS 161 -0.38060
-125 THR 159 LYS 161 -1.32585
-126 THR 159 GLN 162 -0.35112
-127 ARG 160 GLN 162 -0.56447
-128 LYS 161 VAL 163 -1.42252
-129 LYS 161 GLU 164 -0.45025
-130 GLN 162 GLU 164 -0.91873
-131 GLN 162 GLU 165 -0.37213
-132 VAL 163 GLU 165 -1.22713
-133 VAL 163 ALA 166 -0.43581
-134 GLU 164 ALA 166 -1.23914
-135 ALA 166 ASP 168 -1.00384
-136 ALA 166 LYS 169 -0.48506
-137 GLY 167 LYS 169 -0.68708
-138 PRO 171 ASP 173 -1.18300
-139 PRO 171 ASP 174 -0.62073
-140 ALA 172 ASP 174 -1.35310
-141 ALA 172 LYS 175 -0.46145
-142 ASP 173 LYS 175 -0.85900
-143 ASP 174 THR 176 -0.81716
-144 ASP 174 ALA 177 -0.32866
-145 LYS 175 ALA 177 -0.90320
-146 LYS 175 ILE 178 -0.43413
-147 THR 176 ILE 178 -1.02398
-148 THR 176 GLU 179 -0.37784
-149 ALA 177 GLU 179 -0.96248
-150 ALA 177 SER 180 -0.49272
-151 ILE 178 SER 180 -1.29263
-152 ILE 178 ALA 181 -0.59416
-153 GLU 179 ALA 181 -1.10908
-154 GLU 179 LEU 182 -0.45041
-155 SER 180 LEU 182 -1.11037
-156 SER 180 THR 183 -0.44558
-157 ALA 181 THR 183 -1.08497
-158 ALA 181 ALA 184 -0.47938
-159 LEU 182 ALA 184 -1.14279
-160 LEU 182 LEU 185 -0.48682
-161 THR 183 LEU 185 -1.12081
-162 THR 183 GLU 186 -0.44297
-163 ALA 184 GLU 186 -1.15182
-164 ALA 184 THR 187 -0.59507
-165 LEU 185 THR 187 -1.37499
-166 LEU 185 ALA 188 -0.58389
-167 GLU 186 ALA 188 -1.11697
-168 GLU 186 LEU 189 -0.37562
-169 THR 187 LEU 189 -1.06966
-170 ALA 188 LYS 190 -0.69725
-171 ASP 193 ALA 195 -0.99495
-172 ASP 193 ALA 196 -0.39962
-173 LYS 194 ALA 196 -1.14802
-174 LYS 194 ILE 197 -0.59173
-175 ALA 195 ILE 197 -1.36813
-176 ALA 195 GLU 198 -0.81565
-177 ALA 196 GLU 198 -1.37550
-178 ALA 196 ALA 199 -0.48329
-179 ILE 197 ALA 199 -0.88012
-180 ILE 197 LYS 200 -0.47339
-181 GLU 198 LYS 200 -1.19928
-182 GLU 198 MET 201 -0.40270
-183 ALA 199 MET 201 -0.87302
-184 ALA 199 GLN 202 -0.39415
-185 LYS 200 GLN 202 -1.52984
-186 LYS 200 GLU 203 -0.52455
-187 MET 201 GLU 203 -1.17911
-188 MET 201 LEU 204 -0.55895
-189 GLN 202 LEU 204 -1.64450
-190 GLN 202 ALA 205 -0.79915
-191 GLU 203 ALA 205 -1.42207
-192 GLU 203 GLN 206 -0.39065
-193 LEU 204 GLN 206 -0.87791
-194 LEU 204 VAL 207 -0.34434
-195 ALA 205 VAL 207 -0.63712
-196 SER 208 LYS 210 -0.96897
-197 SER 208 LEU 211 -0.40402
-198 GLN 209 LEU 211 -0.87634
-199 GLN 209 MET 212 -0.36982
-200 LYS 210 MET 212 -1.21646
-201 LYS 210 GLU 213 -0.50854
-202 LEU 211 GLU 213 -1.36185
-203 LEU 211 ILE 214 -0.74126
-204 MET 212 ILE 214 -1.33098
-205 MET 212 ALA 215 -0.62298
-206 GLU 213 ALA 215 -1.02706
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 173 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 10 13 55 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 95 100 114 109
- UNRES seq:
- beta 9 12 28 25
- beta 11 14 56 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 96 101 115 110
- helix 122 133
- helix 136 161
- helix 174 191
- helix 194 209
- helix 210 216
- roznica 0.375457111083376 1
- roznica 0.375888352859179 1
- roznica 0.376314348766916 1
- roznica 0.376734625578435 1
- roznica 0.377148702388838 1
- roznica 0.377556091576787 1
- roznica 0.377956299895739 1
- roznica 0.378348829741828 1
- roznica 0.378733180536593 1
- roznica 0.379108850257251 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 GLY 19 ALA 61
- 54 VAL 20 LYS 59
- 55 VAL 20 ARG 60
- 56 THR 23 ILE 25
- 57 ALA 26 ASN 28
- 58 LYS 27 THR 29
- 59 THR 30 PRO 32
- 60 ILE 31 ILE 91
- 61 ILE 31 ASP 92
- 62 PRO 32 ASP 90
- 63 PRO 32 ILE 91
- 64 THR 33 PHE 89
- 65 THR 33 ASP 90
- 66 LYS 34 THR 88
- 67 LYS 34 PHE 89
- 68 HIS 35 VAL 87
- 69 HIS 35 THR 88
- 70 SER 36 GLU 86
- 71 SER 36 VAL 87
- 72 GLN 37 GLU 86
- 73 VAL 38 GLN 84
- 74 VAL 38 ASN 218
- 75 PHE 39 PRO 83
- 76 PHE 39 GLN 84
- 77 PHE 39 ASN 218
- 78 PHE 39 ARG 219
- 79 PHE 39 LEU 220
- 80 SER 40 ALA 42
- 81 SER 40 ARG 80
- 82 SER 40 GLY 81
- 83 SER 40 MET 82
- 84 SER 40 PRO 83
- 85 SER 40 ARG 219
- 86 SER 40 LEU 220
- 87 THR 41 GLU 43
- 88 THR 41 ARG 80
- 89 THR 41 LEU 220
- 90 THR 41 LEU 221
- 91 ALA 42 PRO 79
- 92 ALA 42 ARG 80
- 93 GLU 43 ASN 45
- 94 GLU 43 PRO 79
- 95 GLU 43 ARG 80
- 96 ASP 44 GLN 46
- 97 ASP 44 PRO 77
- 98 ASP 44 ALA 78
- 99 ASP 44 PRO 79
-100 ASN 45 SER 47
-101 ASN 45 PRO 77
-102 GLN 46 ALA 48
-103 SER 47 ASP 73
-104 SER 47 GLY 74
-105 ALA 48 ASN 71
-106 ALA 48 LEU 72
-107 ALA 48 ASP 73
-108 ALA 48 THR 223
-109 VAL 49 PHE 70
-110 VAL 49 ASN 71
-111 VAL 49 LEU 222
-112 VAL 49 THR 223
-113 SER 50 GLN 69
-114 SER 50 PHE 70
-115 ILE 51 GLY 68
-116 ILE 51 GLN 69
-117 ILE 51 PHE 70
-118 HIS 52 SER 66
-119 HIS 52 LEU 67
-120 HIS 52 GLY 68
-121 HIS 52 GLN 69
-122 VAL 53 LYS 65
-123 VAL 53 SER 66
-124 VAL 53 LEU 67
-125 LEU 54 ASN 64
-126 LEU 54 LYS 65
-127 LEU 54 SER 66
-128 GLN 55 ASN 64
-129 GLY 56 ARG 58
-130 GLU 57 LYS 59
-131 ARG 58 ARG 60
-132 LYS 59 ALA 61
-133 ARG 60 ALA 62
-134 ARG 60 ASP 63
-135 ALA 61 ASP 63
-136 ALA 62 ASN 64
-137 LYS 65 LEU 67
-138 SER 66 GLY 68
-139 ILE 75 PRO 77
-140 PRO 79 GLY 81
-141 ARG 80 MET 82
-142 GLY 81 PRO 83
-143 ILE 85 ALA 101
-144 ILE 85 LYS 102
-145 GLU 86 SER 100
-146 GLU 86 ALA 101
-147 VAL 87 VAL 99
-148 VAL 87 SER 100
-149 THR 88 HIS 98
-150 THR 88 VAL 99
-151 PHE 89 LEU 97
-152 PHE 89 HIS 98
-153 ASP 90 ILE 96
-154 ASP 90 LEU 97
-155 ILE 91 ALA 93
-156 ILE 91 ASP 94
-157 ILE 91 GLY 95
-158 ILE 91 ILE 96
-159 ILE 91 LEU 97
-160 ASP 92 ASP 94
-161 ASP 92 GLY 95
-162 ALA 93 GLY 95
-163 ASP 94 ILE 96
-164 GLY 95 LYS 115
-165 ILE 96 THR 113
-166 ILE 96 ILE 114
-167 ILE 96 LYS 115
-168 LEU 97 ILE 112
-169 LEU 97 THR 113
-170 HIS 98 LYS 111
-171 HIS 98 ILE 112
-172 HIS 98 THR 113
-173 VAL 99 GLN 110
-174 VAL 99 LYS 111
-175 SER 100 GLU 109
-176 SER 100 GLN 110
-177 ALA 101 LYS 108
-178 ALA 101 GLU 109
-179 LYS 102 LYS 104
-180 LYS 102 SER 106
-181 LYS 102 GLY 107
-182 LYS 102 LYS 108
-183 ASP 103 ASN 105
-184 ASP 103 SER 106
-185 LYS 104 SER 106
-186 ASN 105 GLY 107
-187 SER 106 LYS 108
-188 ILE 114 ALA 116
-189 LYS 115 SER 117
-190 ALA 116 SER 118
-191 LEU 120 GLU 122
-192 LEU 120 ASP 123
-193 LEU 120 GLU 124
-194 ASN 121 ASP 123
-195 ASN 121 GLU 124
-196 ASN 121 ILE 125
-197 GLU 122 GLU 124
-198 GLU 122 ILE 125
-199 GLU 122 GLN 126
-200 ASP 123 ILE 125
-201 ASP 123 GLN 126
-202 ASP 123 LYS 127
-203 GLU 124 GLN 126
-204 GLU 124 LYS 127
-205 ILE 125 LYS 127
-206 ILE 125 MET 128
-207 GLN 126 MET 128
-208 GLN 126 VAL 129
-209 GLN 126 ARG 130
-210 LYS 127 VAL 129
-211 LYS 127 ARG 130
-212 LYS 127 ASP 131
-213 MET 128 ARG 130
-214 MET 128 ASP 131
-215 VAL 129 ASP 131
-216 VAL 129 ALA 132
-217 ARG 130 ALA 132
-218 ARG 130 GLU 133
-219 ASP 131 GLU 133
-220 ASP 131 ALA 134
-221 ASP 131 ASN 135
-222 ALA 132 ALA 134
-223 ALA 132 ASN 135
-224 GLU 133 ASN 135
-225 ALA 134 ALA 136
-226 ASN 135 GLU 137
-227 ASN 135 ALA 138
-228 ALA 136 ALA 138
-229 ALA 136 ASP 139
-230 GLU 137 ASP 139
-231 GLU 137 ARG 140
-232 GLU 137 LYS 141
-233 ALA 138 ARG 140
-234 ALA 138 LYS 141
-235 ALA 138 PHE 142
-236 ASP 139 LYS 141
-237 ASP 139 PHE 142
-238 ASP 139 GLU 143
-239 ARG 140 PHE 142
-240 ARG 140 GLU 143
-241 LYS 141 GLU 143
-242 LYS 141 GLU 144
-243 PHE 142 GLU 144
-244 PHE 142 LEU 145
-245 GLU 143 LEU 145
-246 GLU 143 VAL 146
-247 GLU 144 VAL 146
-248 GLU 144 GLN 147
-249 LEU 145 GLN 147
-250 LEU 145 THR 148
-251 LEU 145 ARG 149
-252 VAL 146 THR 148
-253 VAL 146 ARG 149
-254 VAL 146 ASN 150
-255 GLN 147 ARG 149
-256 GLN 147 ASN 150
-257 THR 148 ASN 150
-258 THR 148 GLN 151
-259 ARG 149 GLN 151
-260 ARG 149 GLY 152
-261 ASN 150 GLY 152
-262 ASN 150 ASP 153
-263 GLN 151 ASP 153
-264 GLN 151 HIS 154
-265 GLN 151 LEU 155
-266 GLY 152 HIS 154
-267 GLY 152 LEU 155
-268 GLY 152 LEU 156
-269 ASP 153 LEU 155
-270 ASP 153 LEU 156
-271 ASP 153 HIS 157
-272 HIS 154 LEU 156
-273 HIS 154 HIS 157
-274 HIS 154 SER 158
-275 LEU 155 HIS 157
-276 LEU 155 SER 158
-277 LEU 155 THR 159
-278 LEU 156 SER 158
-279 LEU 156 THR 159
-280 HIS 157 THR 159
-281 HIS 157 ARG 160
-282 SER 158 ARG 160
-283 SER 158 LYS 161
-284 SER 158 GLN 162
-285 THR 159 LYS 161
-286 THR 159 GLN 162
-287 ARG 160 GLN 162
-288 ARG 160 VAL 163
-289 LYS 161 VAL 163
-290 LYS 161 GLU 164
-291 GLN 162 GLU 164
-292 GLN 162 GLU 165
-293 VAL 163 GLU 165
-294 VAL 163 ALA 166
-295 GLU 164 ALA 166
-296 GLU 165 GLY 167
-297 ALA 166 ASP 168
-298 ALA 166 LYS 169
-299 GLY 167 LYS 169
-300 ASP 168 LEU 170
-301 LEU 170 ALA 172
-302 LEU 170 ASP 174
-303 PRO 171 ASP 173
-304 PRO 171 ASP 174
-305 PRO 171 LYS 175
-306 ALA 172 ASP 174
-307 ALA 172 LYS 175
-308 ASP 173 LYS 175
-309 ASP 173 THR 176
-310 ASP 174 THR 176
-311 ASP 174 ALA 177
-312 LYS 175 ALA 177
-313 LYS 175 ILE 178
-314 THR 176 ILE 178
-315 THR 176 GLU 179
-316 ALA 177 GLU 179
-317 ALA 177 SER 180
-318 ALA 177 ALA 181
-319 ILE 178 SER 180
-320 ILE 178 ALA 181
-321 ILE 178 LEU 182
-322 GLU 179 ALA 181
-323 GLU 179 LEU 182
-324 SER 180 LEU 182
-325 SER 180 THR 183
-326 ALA 181 THR 183
-327 ALA 181 ALA 184
-328 LEU 182 ALA 184
-329 LEU 182 LEU 185
-330 THR 183 LEU 185
-331 THR 183 GLU 186
-332 THR 183 THR 187
-333 ALA 184 GLU 186
-334 ALA 184 THR 187
-335 ALA 184 ALA 188
-336 LEU 185 THR 187
-337 LEU 185 ALA 188
-338 GLU 186 ALA 188
-339 GLU 186 LEU 189
-340 THR 187 LEU 189
-341 THR 187 LYS 190
-342 ALA 188 LYS 190
-343 LEU 189 GLY 191
-344 GLY 191 ASP 193
-345 GLU 192 LYS 194
-346 ASP 193 ALA 195
-347 ASP 193 ALA 196
-348 LYS 194 ALA 196
-349 LYS 194 ILE 197
-350 LYS 194 GLU 198
-351 ALA 195 ILE 197
-352 ALA 195 GLU 198
-353 ALA 195 ALA 199
-354 ALA 196 GLU 198
-355 ALA 196 ALA 199
-356 ALA 196 LYS 200
-357 ILE 197 ALA 199
-358 ILE 197 LYS 200
-359 ILE 197 MET 201
-360 GLU 198 LYS 200
-361 GLU 198 MET 201
-362 ALA 199 MET 201
-363 ALA 199 GLN 202
-364 LYS 200 GLN 202
-365 LYS 200 GLU 203
-366 MET 201 GLU 203
-367 MET 201 LEU 204
-368 MET 201 ALA 205
-369 GLN 202 LEU 204
-370 GLN 202 ALA 205
-371 GLN 202 GLN 206
-372 GLU 203 ALA 205
-373 GLU 203 GLN 206
-374 LEU 204 GLN 206
-375 LEU 204 VAL 207
-376 ALA 205 VAL 207
-377 GLN 206 SER 208
-378 VAL 207 GLN 209
-379 SER 208 LYS 210
-380 SER 208 LEU 211
-381 GLN 209 LEU 211
-382 GLN 209 MET 212
-383 LYS 210 MET 212
-384 LYS 210 GLU 213
-385 LYS 210 ILE 214
-386 LEU 211 GLU 213
-387 LEU 211 ILE 214
-388 LEU 211 ALA 215
-389 MET 212 ILE 214
-390 MET 212 ALA 215
-391 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -212.568941459807
- VDW energy between peptide-group centers: -388.676115095865
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.52068
- 2 VAL 7 ASN 28 -0.57468
- 3 VAL 7 THR 29 -0.60268
- 4 PRO 9 LYS 27 -0.37167
- 5 LEU 10 ALA 26 -0.41914
- 6 LEU 10 GLN 55 -0.49657
- 7 SER 11 ILE 25 -0.72597
- 8 SER 11 GLN 55 -0.86952
- 9 LEU 12 THR 23 -0.49331
- 10 LEU 12 LEU 24 -0.39259
- 11 LEU 12 LEU 54 -0.67362
- 12 GLY 13 MET 21 -0.34273
- 13 GLY 13 THR 22 -0.44323
- 14 GLY 13 VAL 53 -0.56447
- 15 ILE 14 MET 21 -0.43974
- 16 GLU 15 GLY 19 -0.45362
- 17 GLU 15 VAL 20 -0.81657
- 18 THR 16 GLY 18 -1.26420
- 19 GLY 19 ARG 60 -0.64656
- 20 VAL 20 LYS 59 -0.45395
- 21 VAL 20 ARG 60 -0.58321
- 22 ALA 26 ASN 28 -0.52300
- 23 PRO 32 ILE 91 -0.36727
- 24 THR 33 ASP 90 -0.48332
- 25 LYS 34 THR 88 -0.31643
- 26 LYS 34 PHE 89 -0.45229
- 27 HIS 35 THR 88 -0.44201
- 28 SER 36 VAL 87 -0.39312
- 29 PHE 39 ARG 219 -0.77902
- 30 SER 40 LEU 220 -0.33687
- 31 THR 41 ARG 80 -0.30113
- 32 THR 41 LEU 220 -0.34151
- 33 GLU 43 ASN 45 -0.73348
- 34 GLU 43 PRO 79 -0.66163
- 35 ASP 44 ALA 78 -0.31226
- 36 SER 47 ASP 73 -0.33090
- 37 SER 47 GLY 74 -0.36063
- 38 ALA 48 LEU 72 -0.45835
- 39 VAL 49 THR 223 -0.82786
- 40 SER 50 PHE 70 -0.77448
- 41 ILE 51 GLN 69 -1.00964
- 42 HIS 52 GLY 68 -0.64207
- 43 VAL 53 SER 66 -0.86234
- 44 LEU 54 ASN 64 -0.32473
- 45 LEU 54 LYS 65 -0.53631
- 46 GLN 55 ASN 64 -0.31823
- 47 ARG 60 ALA 62 -0.95494
- 48 ALA 61 ASP 63 -0.87506
- 49 ILE 85 ALA 101 -0.45067
- 50 ILE 85 LYS 102 -0.30395
- 51 GLU 86 ALA 101 -0.33034
- 52 PHE 89 HIS 98 -0.41809
- 53 ASP 90 LEU 97 -0.61209
- 54 ILE 91 GLY 95 -0.45548
- 55 ILE 91 ILE 96 -0.44750
- 56 ASP 92 ASP 94 -0.86525
- 57 ILE 96 ILE 114 -0.34187
- 58 LEU 97 THR 113 -0.59688
- 59 HIS 98 ILE 112 -0.60330
- 60 VAL 99 LYS 111 -0.47649
- 61 SER 100 GLU 109 -0.39033
- 62 SER 100 GLN 110 -0.56193
- 63 ALA 101 LYS 108 -0.31362
- 64 ALA 101 GLU 109 -0.30741
- 65 LYS 102 GLY 107 -0.46506
- 66 ASP 103 ASN 105 -0.73097
- 67 LYS 115 SER 117 -0.88778
- 68 LEU 120 GLU 124 -0.44242
- 69 ASN 121 ASP 123 -1.11293
- 70 ASN 121 GLU 124 -0.70472
- 71 GLU 122 GLU 124 -1.76211
- 72 GLU 122 ILE 125 -0.59825
- 73 ASP 123 ILE 125 -1.06360
- 74 ASP 123 GLN 126 -0.48381
- 75 GLU 124 GLN 126 -1.47871
- 76 GLU 124 LYS 127 -0.69524
- 77 ILE 125 LYS 127 -1.64513
- 78 ILE 125 MET 128 -0.41307
- 79 GLN 126 MET 128 -1.24013
- 80 GLN 126 VAL 129 -0.63637
- 81 LYS 127 VAL 129 -1.39195
- 82 LYS 127 ARG 130 -0.45222
- 83 MET 128 ARG 130 -0.70785
- 84 MET 128 ASP 131 -0.39094
- 85 VAL 129 ASP 131 -1.05745
- 86 ARG 130 ALA 132 -0.52947
- 87 ASP 131 GLU 133 -1.26650
- 88 ASP 131 ALA 134 -0.43410
- 89 ALA 132 ALA 134 -0.90285
- 90 ALA 132 ASN 135 -0.64745
- 91 GLU 133 ASN 135 -1.68798
- 92 ASN 135 GLU 137 -1.17811
- 93 ASN 135 ALA 138 -0.49012
- 94 ALA 136 ALA 138 -1.05432
- 95 ALA 136 ASP 139 -0.52453
- 96 GLU 137 ASP 139 -1.86557
- 97 GLU 137 ARG 140 -0.62590
- 98 ALA 138 ARG 140 -1.19222
- 99 ALA 138 LYS 141 -0.60551
-100 ASP 139 LYS 141 -1.21355
-101 ASP 139 PHE 142 -0.40231
-102 ARG 140 PHE 142 -0.73775
-103 ARG 140 GLU 143 -0.47952
-104 LYS 141 GLU 143 -1.46053
-105 LYS 141 GLU 144 -0.41124
-106 PHE 142 GLU 144 -0.86330
-107 PHE 142 LEU 145 -0.37814
-108 GLU 143 LEU 145 -1.50387
-109 GLU 143 VAL 146 -0.41717
-110 GLU 144 VAL 146 -0.75010
-111 GLU 144 GLN 147 -0.35860
-112 LEU 145 GLN 147 -1.07671
-113 LEU 145 THR 148 -0.36124
-114 VAL 146 THR 148 -0.69216
-115 VAL 146 ARG 149 -0.44809
-116 GLN 147 ARG 149 -1.19662
-117 GLN 147 ASN 150 -0.44317
-118 THR 148 ASN 150 -0.90640
-119 THR 148 GLN 151 -0.33635
-120 ARG 149 GLN 151 -1.54701
-121 ARG 149 GLY 152 -0.48459
-122 ASN 150 GLY 152 -0.99672
-123 ASN 150 ASP 153 -0.33856
-124 GLN 151 ASP 153 -1.10046
-125 GLN 151 HIS 154 -0.56427
-126 GLY 152 HIS 154 -1.79258
-127 GLY 152 LEU 155 -0.81357
-128 ASP 153 LEU 155 -1.38066
-129 ASP 153 LEU 156 -0.63884
-130 HIS 154 LEU 156 -1.15681
-131 HIS 154 HIS 157 -0.57371
-132 LEU 155 HIS 157 -0.99899
-133 LEU 155 SER 158 -0.46274
-134 LEU 156 SER 158 -0.86963
-135 LEU 156 THR 159 -0.47846
-136 HIS 157 THR 159 -0.92677
-137 SER 158 ARG 160 -0.53373
-138 SER 158 LYS 161 -0.37488
-139 THR 159 LYS 161 -1.30493
-140 THR 159 GLN 162 -0.35227
-141 ARG 160 GLN 162 -0.56648
-142 LYS 161 VAL 163 -1.46448
-143 LYS 161 GLU 164 -0.45501
-144 GLN 162 GLU 164 -0.89321
-145 GLN 162 GLU 165 -0.36556
-146 VAL 163 GLU 165 -1.21332
-147 VAL 163 ALA 166 -0.43512
-148 GLU 164 ALA 166 -1.25688
-149 ALA 166 ASP 168 -1.00008
-150 ALA 166 LYS 169 -0.48635
-151 GLY 167 LYS 169 -0.68829
-152 PRO 171 ASP 173 -1.17901
-153 PRO 171 ASP 174 -0.61721
-154 ALA 172 ASP 174 -1.33921
-155 ALA 172 LYS 175 -0.46045
-156 ASP 173 LYS 175 -0.86418
-157 ASP 174 THR 176 -0.81781
-158 ASP 174 ALA 177 -0.32895
-159 LYS 175 ALA 177 -0.90171
-160 LYS 175 ILE 178 -0.43501
-161 THR 176 ILE 178 -1.02513
-162 THR 176 GLU 179 -0.37825
-163 ALA 177 GLU 179 -0.96991
-164 ALA 177 SER 180 -0.49588
-165 ILE 178 SER 180 -1.29490
-166 ILE 178 ALA 181 -0.59337
-167 GLU 179 ALA 181 -1.10551
-168 GLU 179 LEU 182 -0.44875
-169 SER 180 LEU 182 -1.10969
-170 SER 180 THR 183 -0.44517
-171 ALA 181 THR 183 -1.08194
-172 ALA 181 ALA 184 -0.47717
-173 LEU 182 ALA 184 -1.13954
-174 LEU 182 LEU 185 -0.48400
-175 THR 183 LEU 185 -1.11302
-176 THR 183 GLU 186 -0.44316
-177 ALA 184 GLU 186 -1.15751
-178 ALA 184 THR 187 -0.59719
-179 LEU 185 THR 187 -1.38075
-180 LEU 185 ALA 188 -0.58545
-181 GLU 186 ALA 188 -1.11319
-182 GLU 186 LEU 189 -0.37589
-183 THR 187 LEU 189 -1.07665
-184 ALA 188 LYS 190 -0.69563
-185 ASP 193 ALA 195 -0.99476
-186 ASP 193 ALA 196 -0.39850
-187 LYS 194 ALA 196 -1.14573
-188 LYS 194 ILE 197 -0.59317
-189 ALA 195 ILE 197 -1.37115
-190 ALA 195 GLU 198 -0.82110
-191 ALA 196 GLU 198 -1.37932
-192 ALA 196 ALA 199 -0.48668
-193 ILE 197 ALA 199 -0.88535
-194 ILE 197 LYS 200 -0.47328
-195 GLU 198 LYS 200 -1.18649
-196 GLU 198 MET 201 -0.40218
-197 ALA 199 MET 201 -0.87843
-198 ALA 199 GLN 202 -0.39413
-199 LYS 200 GLN 202 -1.54105
-200 LYS 200 GLU 203 -0.52579
-201 MET 201 GLU 203 -1.17472
-202 MET 201 LEU 204 -0.55878
-203 GLN 202 LEU 204 -1.64172
-204 GLN 202 ALA 205 -0.80408
-205 GLU 203 ALA 205 -1.43109
-206 GLU 203 GLN 206 -0.39333
-207 LEU 204 GLN 206 -0.87650
-208 LEU 204 VAL 207 -0.34248
-209 ALA 205 VAL 207 -0.63435
-210 SER 208 LYS 210 -0.97855
-211 SER 208 LEU 211 -0.40581
-212 GLN 209 LEU 211 -0.87305
-213 GLN 209 MET 212 -0.36996
-214 LYS 210 MET 212 -1.22445
-215 LYS 210 GLU 213 -0.51315
-216 LEU 211 GLU 213 -1.36655
-217 LEU 211 ILE 214 -0.74990
-218 MET 212 ILE 214 -1.34284
-219 MET 212 ALA 215 -0.62264
-220 GLU 213 ALA 215 -1.01610
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.52068
- 2 VAL 7 THR 29 -0.60268
- 3 PRO 9 LYS 27 -0.37167
- 4 LEU 10 ALA 26 -0.41914
- 5 SER 11 ILE 25 -0.72597
- 6 SER 11 GLN 55 -0.86952
- 7 LEU 12 THR 23 -0.49331
- 8 LEU 12 LEU 54 -0.67362
- 9 GLY 13 THR 22 -0.44323
- 10 GLY 13 VAL 53 -0.56447
- 11 ILE 14 MET 21 -0.43974
- 12 GLU 15 VAL 20 -0.81657
- 13 THR 16 GLY 18 -1.26420
- 14 GLY 19 ARG 60 -0.64656
- 15 VAL 20 LYS 59 -0.45395
- 16 ALA 26 ASN 28 -0.52300
- 17 PRO 32 ILE 91 -0.36727
- 18 THR 33 ASP 90 -0.48332
- 19 LYS 34 PHE 89 -0.45229
- 20 HIS 35 THR 88 -0.44201
- 21 SER 36 VAL 87 -0.39312
- 22 PHE 39 ARG 219 -0.77902
- 23 THR 41 ARG 80 -0.30113
- 24 THR 41 LEU 220 -0.34151
- 25 GLU 43 ASN 45 -0.73348
- 26 GLU 43 PRO 79 -0.66163
- 27 ASP 44 ALA 78 -0.31226
- 28 SER 47 GLY 74 -0.36063
- 29 ALA 48 LEU 72 -0.45835
- 30 VAL 49 THR 223 -0.82786
- 31 SER 50 PHE 70 -0.77448
- 32 ILE 51 GLN 69 -1.00964
- 33 HIS 52 GLY 68 -0.64207
- 34 VAL 53 SER 66 -0.86234
- 35 LEU 54 LYS 65 -0.53631
- 36 GLN 55 ASN 64 -0.31823
- 37 ARG 60 ALA 62 -0.95494
- 38 ALA 61 ASP 63 -0.87506
- 39 ILE 85 ALA 101 -0.45067
- 40 PHE 89 HIS 98 -0.41809
- 41 ASP 90 LEU 97 -0.61209
- 42 ILE 91 GLY 95 -0.45548
- 43 ASP 92 ASP 94 -0.86525
- 44 ILE 96 ILE 114 -0.34187
- 45 LEU 97 THR 113 -0.59688
- 46 HIS 98 ILE 112 -0.60330
- 47 VAL 99 LYS 111 -0.47649
- 48 SER 100 GLN 110 -0.56193
- 49 ALA 101 LYS 108 -0.31362
- 50 LYS 102 GLY 107 -0.46506
- 51 ASP 103 ASN 105 -0.73097
- 52 LYS 115 SER 117 -0.88778
- 53 LEU 120 GLU 124 -0.44242
- 54 ASN 121 ASP 123 -1.11293
- 55 ASN 121 GLU 124 -0.70472
- 56 GLU 122 GLU 124 -1.76211
- 57 GLU 122 ILE 125 -0.59825
- 58 ASP 123 ILE 125 -1.06360
- 59 ASP 123 GLN 126 -0.48381
- 60 GLU 124 GLN 126 -1.47871
- 61 GLU 124 LYS 127 -0.69524
- 62 ILE 125 LYS 127 -1.64513
- 63 ILE 125 MET 128 -0.41307
- 64 GLN 126 MET 128 -1.24013
- 65 GLN 126 VAL 129 -0.63637
- 66 LYS 127 VAL 129 -1.39195
- 67 LYS 127 ARG 130 -0.45222
- 68 MET 128 ARG 130 -0.70785
- 69 MET 128 ASP 131 -0.39094
- 70 VAL 129 ASP 131 -1.05745
- 71 ARG 130 ALA 132 -0.52947
- 72 ASP 131 GLU 133 -1.26650
- 73 ASP 131 ALA 134 -0.43410
- 74 ALA 132 ALA 134 -0.90285
- 75 ALA 132 ASN 135 -0.64745
- 76 GLU 133 ASN 135 -1.68798
- 77 ASN 135 GLU 137 -1.17811
- 78 ASN 135 ALA 138 -0.49012
- 79 ALA 136 ALA 138 -1.05432
- 80 ALA 136 ASP 139 -0.52453
- 81 GLU 137 ASP 139 -1.86557
- 82 GLU 137 ARG 140 -0.62590
- 83 ALA 138 ARG 140 -1.19222
- 84 ALA 138 LYS 141 -0.60551
- 85 ASP 139 LYS 141 -1.21355
- 86 ASP 139 PHE 142 -0.40231
- 87 ARG 140 PHE 142 -0.73775
- 88 ARG 140 GLU 143 -0.47952
- 89 LYS 141 GLU 143 -1.46053
- 90 LYS 141 GLU 144 -0.41124
- 91 PHE 142 GLU 144 -0.86330
- 92 PHE 142 LEU 145 -0.37814
- 93 GLU 143 LEU 145 -1.50387
- 94 GLU 143 VAL 146 -0.41717
- 95 GLU 144 VAL 146 -0.75010
- 96 GLU 144 GLN 147 -0.35860
- 97 LEU 145 GLN 147 -1.07671
- 98 LEU 145 THR 148 -0.36124
- 99 VAL 146 THR 148 -0.69216
-100 VAL 146 ARG 149 -0.44809
-101 GLN 147 ARG 149 -1.19662
-102 GLN 147 ASN 150 -0.44317
-103 THR 148 ASN 150 -0.90640
-104 THR 148 GLN 151 -0.33635
-105 ARG 149 GLN 151 -1.54701
-106 ARG 149 GLY 152 -0.48459
-107 ASN 150 GLY 152 -0.99672
-108 ASN 150 ASP 153 -0.33856
-109 GLN 151 ASP 153 -1.10046
-110 GLN 151 HIS 154 -0.56427
-111 GLY 152 HIS 154 -1.79258
-112 GLY 152 LEU 155 -0.81357
-113 ASP 153 LEU 155 -1.38066
-114 ASP 153 LEU 156 -0.63884
-115 HIS 154 LEU 156 -1.15681
-116 HIS 154 HIS 157 -0.57371
-117 LEU 155 HIS 157 -0.99899
-118 LEU 155 SER 158 -0.46274
-119 LEU 156 SER 158 -0.86963
-120 LEU 156 THR 159 -0.47846
-121 HIS 157 THR 159 -0.92677
-122 SER 158 ARG 160 -0.53373
-123 SER 158 LYS 161 -0.37488
-124 THR 159 LYS 161 -1.30493
-125 THR 159 GLN 162 -0.35227
-126 ARG 160 GLN 162 -0.56648
-127 LYS 161 VAL 163 -1.46448
-128 LYS 161 GLU 164 -0.45501
-129 GLN 162 GLU 164 -0.89321
-130 GLN 162 GLU 165 -0.36556
-131 VAL 163 GLU 165 -1.21332
-132 VAL 163 ALA 166 -0.43512
-133 GLU 164 ALA 166 -1.25688
-134 ALA 166 ASP 168 -1.00008
-135 ALA 166 LYS 169 -0.48635
-136 GLY 167 LYS 169 -0.68829
-137 PRO 171 ASP 173 -1.17901
-138 PRO 171 ASP 174 -0.61721
-139 ALA 172 ASP 174 -1.33921
-140 ALA 172 LYS 175 -0.46045
-141 ASP 173 LYS 175 -0.86418
-142 ASP 174 THR 176 -0.81781
-143 ASP 174 ALA 177 -0.32895
-144 LYS 175 ALA 177 -0.90171
-145 LYS 175 ILE 178 -0.43501
-146 THR 176 ILE 178 -1.02513
-147 THR 176 GLU 179 -0.37825
-148 ALA 177 GLU 179 -0.96991
-149 ALA 177 SER 180 -0.49588
-150 ILE 178 SER 180 -1.29490
-151 ILE 178 ALA 181 -0.59337
-152 GLU 179 ALA 181 -1.10551
-153 GLU 179 LEU 182 -0.44875
-154 SER 180 LEU 182 -1.10969
-155 SER 180 THR 183 -0.44517
-156 ALA 181 THR 183 -1.08194
-157 ALA 181 ALA 184 -0.47717
-158 LEU 182 ALA 184 -1.13954
-159 LEU 182 LEU 185 -0.48400
-160 THR 183 LEU 185 -1.11302
-161 THR 183 GLU 186 -0.44316
-162 ALA 184 GLU 186 -1.15751
-163 ALA 184 THR 187 -0.59719
-164 LEU 185 THR 187 -1.38075
-165 LEU 185 ALA 188 -0.58545
-166 GLU 186 ALA 188 -1.11319
-167 GLU 186 LEU 189 -0.37589
-168 THR 187 LEU 189 -1.07665
-169 ALA 188 LYS 190 -0.69563
-170 ASP 193 ALA 195 -0.99476
-171 ASP 193 ALA 196 -0.39850
-172 LYS 194 ALA 196 -1.14573
-173 LYS 194 ILE 197 -0.59317
-174 ALA 195 ILE 197 -1.37115
-175 ALA 195 GLU 198 -0.82110
-176 ALA 196 GLU 198 -1.37932
-177 ALA 196 ALA 199 -0.48668
-178 ILE 197 ALA 199 -0.88535
-179 ILE 197 LYS 200 -0.47328
-180 GLU 198 LYS 200 -1.18649
-181 GLU 198 MET 201 -0.40218
-182 ALA 199 MET 201 -0.87843
-183 ALA 199 GLN 202 -0.39413
-184 LYS 200 GLN 202 -1.54105
-185 LYS 200 GLU 203 -0.52579
-186 MET 201 GLU 203 -1.17472
-187 MET 201 LEU 204 -0.55878
-188 GLN 202 LEU 204 -1.64172
-189 GLN 202 ALA 205 -0.80408
-190 GLU 203 ALA 205 -1.43109
-191 GLU 203 GLN 206 -0.39333
-192 LEU 204 GLN 206 -0.87650
-193 LEU 204 VAL 207 -0.34248
-194 ALA 205 VAL 207 -0.63435
-195 SER 208 LYS 210 -0.97855
-196 SER 208 LEU 211 -0.40581
-197 GLN 209 LEU 211 -0.87305
-198 GLN 209 MET 212 -0.36996
-199 LYS 210 MET 212 -1.22445
-200 LYS 210 GLU 213 -0.51315
-201 LEU 211 GLU 213 -1.36655
-202 LEU 211 ILE 214 -0.74990
-203 MET 212 ILE 214 -1.34284
-204 MET 212 ALA 215 -0.62264
-205 GLU 213 ALA 215 -1.01610
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 173 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 10 13 55 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 95 100 114 109
- UNRES seq:
- beta 9 12 28 25
- beta 11 14 56 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 96 101 115 110
- helix 122 133
- helix 136 161
- helix 174 191
- helix 194 209
- helix 210 216
- roznica 0.379475333318823 1
- roznica 0.379832133608478 1
- roznica 0.380178755005899 1
- roznica 0.380514707027319 1
- roznica 0.380839506757666 1
- roznica 0.381152680772660 1
- roznica 0.381453767050123 1
- roznica 0.381742316833043 1
- roznica 0.382017896415466 1
- roznica 0.382280088838965 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 GLY 19 ALA 61
- 54 VAL 20 LYS 59
- 55 VAL 20 ARG 60
- 56 THR 23 ILE 25
- 57 ALA 26 ASN 28
- 58 LYS 27 THR 29
- 59 THR 30 PRO 32
- 60 ILE 31 ILE 91
- 61 ILE 31 ASP 92
- 62 PRO 32 ASP 90
- 63 PRO 32 ILE 91
- 64 THR 33 PHE 89
- 65 THR 33 ASP 90
- 66 LYS 34 THR 88
- 67 LYS 34 PHE 89
- 68 HIS 35 VAL 87
- 69 HIS 35 THR 88
- 70 SER 36 GLU 86
- 71 SER 36 VAL 87
- 72 GLN 37 GLU 86
- 73 VAL 38 GLN 84
- 74 VAL 38 ASN 218
- 75 PHE 39 PRO 83
- 76 PHE 39 GLN 84
- 77 PHE 39 ASN 218
- 78 PHE 39 ARG 219
- 79 PHE 39 LEU 220
- 80 SER 40 ALA 42
- 81 SER 40 ARG 80
- 82 SER 40 GLY 81
- 83 SER 40 MET 82
- 84 SER 40 PRO 83
- 85 SER 40 ARG 219
- 86 SER 40 LEU 220
- 87 THR 41 GLU 43
- 88 THR 41 ARG 80
- 89 THR 41 LEU 220
- 90 THR 41 LEU 221
- 91 ALA 42 PRO 79
- 92 ALA 42 ARG 80
- 93 GLU 43 ASN 45
- 94 GLU 43 PRO 79
- 95 GLU 43 ARG 80
- 96 ASP 44 GLN 46
- 97 ASP 44 PRO 77
- 98 ASP 44 ALA 78
- 99 ASP 44 PRO 79
-100 ASN 45 SER 47
-101 ASN 45 PRO 77
-102 GLN 46 ALA 48
-103 SER 47 ASP 73
-104 SER 47 GLY 74
-105 ALA 48 ASN 71
-106 ALA 48 LEU 72
-107 ALA 48 ASP 73
-108 ALA 48 THR 223
-109 VAL 49 PHE 70
-110 VAL 49 ASN 71
-111 VAL 49 LEU 222
-112 VAL 49 THR 223
-113 SER 50 GLN 69
-114 SER 50 PHE 70
-115 ILE 51 GLY 68
-116 ILE 51 GLN 69
-117 ILE 51 PHE 70
-118 HIS 52 SER 66
-119 HIS 52 LEU 67
-120 HIS 52 GLY 68
-121 HIS 52 GLN 69
-122 VAL 53 LYS 65
-123 VAL 53 SER 66
-124 VAL 53 LEU 67
-125 LEU 54 ASN 64
-126 LEU 54 LYS 65
-127 LEU 54 SER 66
-128 GLN 55 ASN 64
-129 GLY 56 ARG 58
-130 GLU 57 LYS 59
-131 ARG 58 ARG 60
-132 LYS 59 ALA 61
-133 ARG 60 ALA 62
-134 ARG 60 ASP 63
-135 ALA 61 ASP 63
-136 ALA 62 ASN 64
-137 LYS 65 LEU 67
-138 SER 66 GLY 68
-139 ILE 75 PRO 77
-140 PRO 79 GLY 81
-141 ARG 80 MET 82
-142 GLY 81 PRO 83
-143 ILE 85 ALA 101
-144 ILE 85 LYS 102
-145 GLU 86 SER 100
-146 GLU 86 ALA 101
-147 VAL 87 VAL 99
-148 VAL 87 SER 100
-149 THR 88 HIS 98
-150 THR 88 VAL 99
-151 PHE 89 LEU 97
-152 PHE 89 HIS 98
-153 ASP 90 ILE 96
-154 ASP 90 LEU 97
-155 ILE 91 ALA 93
-156 ILE 91 ASP 94
-157 ILE 91 GLY 95
-158 ILE 91 ILE 96
-159 ILE 91 LEU 97
-160 ASP 92 ASP 94
-161 ASP 92 GLY 95
-162 ALA 93 GLY 95
-163 ASP 94 ILE 96
-164 GLY 95 LYS 115
-165 ILE 96 THR 113
-166 ILE 96 ILE 114
-167 ILE 96 LYS 115
-168 LEU 97 ILE 112
-169 LEU 97 THR 113
-170 HIS 98 LYS 111
-171 HIS 98 ILE 112
-172 HIS 98 THR 113
-173 VAL 99 GLN 110
-174 VAL 99 LYS 111
-175 SER 100 GLU 109
-176 SER 100 GLN 110
-177 ALA 101 LYS 108
-178 ALA 101 GLU 109
-179 LYS 102 LYS 104
-180 LYS 102 SER 106
-181 LYS 102 GLY 107
-182 LYS 102 LYS 108
-183 ASP 103 ASN 105
-184 ASP 103 SER 106
-185 LYS 104 SER 106
-186 ASN 105 GLY 107
-187 SER 106 LYS 108
-188 ILE 114 ALA 116
-189 LYS 115 SER 117
-190 ALA 116 SER 118
-191 LEU 120 GLU 122
-192 LEU 120 ASP 123
-193 LEU 120 GLU 124
-194 ASN 121 ASP 123
-195 ASN 121 GLU 124
-196 ASN 121 ILE 125
-197 GLU 122 GLU 124
-198 GLU 122 ILE 125
-199 GLU 122 GLN 126
-200 ASP 123 ILE 125
-201 ASP 123 GLN 126
-202 ASP 123 LYS 127
-203 GLU 124 GLN 126
-204 GLU 124 LYS 127
-205 ILE 125 LYS 127
-206 ILE 125 MET 128
-207 GLN 126 MET 128
-208 GLN 126 VAL 129
-209 GLN 126 ARG 130
-210 LYS 127 VAL 129
-211 LYS 127 ARG 130
-212 LYS 127 ASP 131
-213 MET 128 ARG 130
-214 MET 128 ASP 131
-215 VAL 129 ASP 131
-216 VAL 129 ALA 132
-217 ARG 130 ALA 132
-218 ARG 130 GLU 133
-219 ASP 131 GLU 133
-220 ASP 131 ALA 134
-221 ASP 131 ASN 135
-222 ALA 132 ALA 134
-223 ALA 132 ASN 135
-224 GLU 133 ASN 135
-225 ALA 134 ALA 136
-226 ASN 135 GLU 137
-227 ASN 135 ALA 138
-228 ALA 136 ALA 138
-229 ALA 136 ASP 139
-230 GLU 137 ASP 139
-231 GLU 137 ARG 140
-232 GLU 137 LYS 141
-233 ALA 138 ARG 140
-234 ALA 138 LYS 141
-235 ALA 138 PHE 142
-236 ASP 139 LYS 141
-237 ASP 139 PHE 142
-238 ASP 139 GLU 143
-239 ARG 140 PHE 142
-240 ARG 140 GLU 143
-241 LYS 141 GLU 143
-242 LYS 141 GLU 144
-243 PHE 142 GLU 144
-244 PHE 142 LEU 145
-245 GLU 143 LEU 145
-246 GLU 143 VAL 146
-247 GLU 144 VAL 146
-248 GLU 144 GLN 147
-249 LEU 145 GLN 147
-250 LEU 145 THR 148
-251 LEU 145 ARG 149
-252 VAL 146 THR 148
-253 VAL 146 ARG 149
-254 VAL 146 ASN 150
-255 GLN 147 ARG 149
-256 GLN 147 ASN 150
-257 THR 148 ASN 150
-258 THR 148 GLN 151
-259 ARG 149 GLN 151
-260 ARG 149 GLY 152
-261 ASN 150 GLY 152
-262 ASN 150 ASP 153
-263 GLN 151 ASP 153
-264 GLN 151 HIS 154
-265 GLN 151 LEU 155
-266 GLY 152 HIS 154
-267 GLY 152 LEU 155
-268 GLY 152 LEU 156
-269 ASP 153 LEU 155
-270 ASP 153 LEU 156
-271 ASP 153 HIS 157
-272 HIS 154 LEU 156
-273 HIS 154 HIS 157
-274 HIS 154 SER 158
-275 LEU 155 HIS 157
-276 LEU 155 SER 158
-277 LEU 155 THR 159
-278 LEU 156 SER 158
-279 LEU 156 THR 159
-280 HIS 157 THR 159
-281 HIS 157 ARG 160
-282 SER 158 ARG 160
-283 SER 158 LYS 161
-284 SER 158 GLN 162
-285 THR 159 LYS 161
-286 THR 159 GLN 162
-287 ARG 160 GLN 162
-288 ARG 160 VAL 163
-289 LYS 161 VAL 163
-290 LYS 161 GLU 164
-291 GLN 162 GLU 164
-292 GLN 162 GLU 165
-293 VAL 163 GLU 165
-294 VAL 163 ALA 166
-295 GLU 164 ALA 166
-296 GLU 165 GLY 167
-297 ALA 166 ASP 168
-298 ALA 166 LYS 169
-299 GLY 167 LYS 169
-300 ASP 168 LEU 170
-301 LEU 170 ALA 172
-302 LEU 170 ASP 174
-303 PRO 171 ASP 173
-304 PRO 171 ASP 174
-305 PRO 171 LYS 175
-306 ALA 172 ASP 174
-307 ALA 172 LYS 175
-308 ASP 173 LYS 175
-309 ASP 173 THR 176
-310 ASP 174 THR 176
-311 ASP 174 ALA 177
-312 LYS 175 ALA 177
-313 LYS 175 ILE 178
-314 THR 176 ILE 178
-315 THR 176 GLU 179
-316 ALA 177 GLU 179
-317 ALA 177 SER 180
-318 ALA 177 ALA 181
-319 ILE 178 SER 180
-320 ILE 178 ALA 181
-321 ILE 178 LEU 182
-322 GLU 179 ALA 181
-323 GLU 179 LEU 182
-324 SER 180 LEU 182
-325 SER 180 THR 183
-326 ALA 181 THR 183
-327 ALA 181 ALA 184
-328 LEU 182 ALA 184
-329 LEU 182 LEU 185
-330 THR 183 LEU 185
-331 THR 183 GLU 186
-332 THR 183 THR 187
-333 ALA 184 GLU 186
-334 ALA 184 THR 187
-335 ALA 184 ALA 188
-336 LEU 185 THR 187
-337 LEU 185 ALA 188
-338 GLU 186 ALA 188
-339 GLU 186 LEU 189
-340 THR 187 LEU 189
-341 THR 187 LYS 190
-342 ALA 188 LYS 190
-343 LEU 189 GLY 191
-344 GLY 191 ASP 193
-345 GLU 192 LYS 194
-346 ASP 193 ALA 195
-347 ASP 193 ALA 196
-348 LYS 194 ALA 196
-349 LYS 194 ILE 197
-350 LYS 194 GLU 198
-351 ALA 195 ILE 197
-352 ALA 195 GLU 198
-353 ALA 195 ALA 199
-354 ALA 196 GLU 198
-355 ALA 196 ALA 199
-356 ALA 196 LYS 200
-357 ILE 197 ALA 199
-358 ILE 197 LYS 200
-359 ILE 197 MET 201
-360 GLU 198 LYS 200
-361 GLU 198 MET 201
-362 ALA 199 MET 201
-363 ALA 199 GLN 202
-364 LYS 200 GLN 202
-365 LYS 200 GLU 203
-366 MET 201 GLU 203
-367 MET 201 LEU 204
-368 MET 201 ALA 205
-369 GLN 202 LEU 204
-370 GLN 202 ALA 205
-371 GLN 202 GLN 206
-372 GLU 203 ALA 205
-373 GLU 203 GLN 206
-374 LEU 204 GLN 206
-375 LEU 204 VAL 207
-376 ALA 205 VAL 207
-377 GLN 206 SER 208
-378 VAL 207 GLN 209
-379 SER 208 LYS 210
-380 SER 208 LEU 211
-381 GLN 209 LEU 211
-382 GLN 209 MET 212
-383 LYS 210 MET 212
-384 LYS 210 GLU 213
-385 LYS 210 ILE 214
-386 LEU 211 GLU 213
-387 LEU 211 ILE 214
-388 LEU 211 ALA 215
-389 MET 212 ILE 214
-390 MET 212 ALA 215
-391 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -212.701396887145
- VDW energy between peptide-group centers: -387.870677110769
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.51322
- 2 VAL 7 ASN 28 -0.57530
- 3 VAL 7 THR 29 -0.60330
- 4 PRO 9 LYS 27 -0.37044
- 5 LEU 10 ALA 26 -0.41842
- 6 LEU 10 GLN 55 -0.49575
- 7 SER 11 ILE 25 -0.71962
- 8 SER 11 GLN 55 -0.86841
- 9 LEU 12 THR 23 -0.49164
- 10 LEU 12 LEU 24 -0.39221
- 11 LEU 12 LEU 54 -0.67193
- 12 GLY 13 MET 21 -0.34808
- 13 GLY 13 THR 22 -0.44852
- 14 GLY 13 VAL 53 -0.56462
- 15 ILE 14 MET 21 -0.44221
- 16 GLU 15 GLY 19 -0.45184
- 17 GLU 15 VAL 20 -0.81930
- 18 THR 16 GLY 18 -1.25074
- 19 GLY 19 ARG 60 -0.64121
- 20 VAL 20 LYS 59 -0.45367
- 21 VAL 20 ARG 60 -0.57873
- 22 ALA 26 ASN 28 -0.52206
- 23 PRO 32 ILE 91 -0.36578
- 24 THR 33 ASP 90 -0.48377
- 25 LYS 34 THR 88 -0.31566
- 26 LYS 34 PHE 89 -0.45141
- 27 HIS 35 THR 88 -0.44041
- 28 SER 36 VAL 87 -0.39333
- 29 PHE 39 ARG 219 -0.77526
- 30 SER 40 LEU 220 -0.33985
- 31 THR 41 ARG 80 -0.30102
- 32 THR 41 LEU 220 -0.34409
- 33 GLU 43 ASN 45 -0.73896
- 34 GLU 43 PRO 79 -0.67902
- 35 ASP 44 ALA 78 -0.31390
- 36 SER 47 ASP 73 -0.32986
- 37 SER 47 GLY 74 -0.36015
- 38 ALA 48 LEU 72 -0.46323
- 39 VAL 49 THR 223 -0.82717
- 40 SER 50 PHE 70 -0.78225
- 41 ILE 51 GLN 69 -1.01592
- 42 HIS 52 GLY 68 -0.64277
- 43 VAL 53 SER 66 -0.85770
- 44 LEU 54 ASN 64 -0.32555
- 45 LEU 54 LYS 65 -0.53480
- 46 GLN 55 ASN 64 -0.31883
- 47 ARG 60 ALA 62 -0.95422
- 48 ALA 61 ASP 63 -0.88334
- 49 ILE 85 ALA 101 -0.44728
- 50 ILE 85 LYS 102 -0.30315
- 51 GLU 86 ALA 101 -0.33060
- 52 PHE 89 HIS 98 -0.41563
- 53 ASP 90 LEU 97 -0.60682
- 54 ILE 91 GLY 95 -0.45381
- 55 ILE 91 ILE 96 -0.44921
- 56 ASP 92 ASP 94 -0.86673
- 57 ILE 96 ILE 114 -0.34366
- 58 LEU 97 THR 113 -0.60142
- 59 HIS 98 ILE 112 -0.60609
- 60 VAL 99 LYS 111 -0.48169
- 61 SER 100 GLU 109 -0.39141
- 62 SER 100 GLN 110 -0.56859
- 63 ALA 101 LYS 108 -0.31403
- 64 ALA 101 GLU 109 -0.30841
- 65 LYS 102 GLY 107 -0.45974
- 66 ASP 103 ASN 105 -0.73845
- 67 LYS 115 SER 117 -0.88876
- 68 LEU 120 GLU 124 -0.44438
- 69 ASN 121 ASP 123 -1.11605
- 70 ASN 121 GLU 124 -0.72421
- 71 GLU 122 GLU 124 -1.82178
- 72 GLU 122 ILE 125 -0.60863
- 73 ASP 123 ILE 125 -1.05209
- 74 ASP 123 GLN 126 -0.48000
- 75 GLU 124 GLN 126 -1.45224
- 76 GLU 124 LYS 127 -0.69568
- 77 ILE 125 LYS 127 -1.66396
- 78 ILE 125 MET 128 -0.41459
- 79 GLN 126 MET 128 -1.25156
- 80 GLN 126 VAL 129 -0.63918
- 81 LYS 127 VAL 129 -1.36189
- 82 LYS 127 ARG 130 -0.44705
- 83 MET 128 ARG 130 -0.70268
- 84 MET 128 ASP 131 -0.39118
- 85 VAL 129 ASP 131 -1.05922
- 86 ARG 130 ALA 132 -0.52125
- 87 ASP 131 GLU 133 -1.23556
- 88 ASP 131 ALA 134 -0.43000
- 89 ALA 132 ALA 134 -0.89717
- 90 ALA 132 ASN 135 -0.66625
- 91 GLU 133 ASN 135 -1.76676
- 92 ASN 135 GLU 137 -1.14632
- 93 ASN 135 ALA 138 -0.48408
- 94 ALA 136 ALA 138 -1.05404
- 95 ALA 136 ASP 139 -0.52498
- 96 GLU 137 ASP 139 -1.89075
- 97 GLU 137 ARG 140 -0.62791
- 98 ALA 138 ARG 140 -1.18233
- 99 ALA 138 LYS 141 -0.60551
-100 ASP 139 LYS 141 -1.20745
-101 ASP 139 PHE 142 -0.39820
-102 ARG 140 PHE 142 -0.73698
-103 ARG 140 GLU 143 -0.47692
-104 LYS 141 GLU 143 -1.43216
-105 LYS 141 GLU 144 -0.41023
-106 PHE 142 GLU 144 -0.86799
-107 PHE 142 LEU 145 -0.37708
-108 GLU 143 LEU 145 -1.52814
-109 GLU 143 VAL 146 -0.42217
-110 GLU 144 VAL 146 -0.74921
-111 GLU 144 GLN 147 -0.35996
-112 LEU 145 GLN 147 -1.08009
-113 LEU 145 THR 148 -0.35886
-114 VAL 146 THR 148 -0.68939
-115 VAL 146 ARG 149 -0.44278
-116 GLN 147 ARG 149 -1.17726
-117 GLN 147 ASN 150 -0.44036
-118 THR 148 ASN 150 -0.90412
-119 THR 148 GLN 151 -0.33598
-120 ARG 149 GLN 151 -1.58117
-121 ARG 149 GLY 152 -0.48952
-122 ASN 150 GLY 152 -0.98964
-123 ASN 150 ASP 153 -0.33608
-124 GLN 151 ASP 153 -1.08916
-125 GLN 151 HIS 154 -0.56179
-126 GLY 152 HIS 154 -1.80639
-127 GLY 152 LEU 155 -0.81995
-128 ASP 153 LEU 155 -1.39006
-129 ASP 153 LEU 156 -0.64662
-130 HIS 154 LEU 156 -1.16640
-131 HIS 154 HIS 157 -0.57569
-132 LEU 155 HIS 157 -1.00068
-133 LEU 155 SER 158 -0.45912
-134 LEU 156 SER 158 -0.86275
-135 LEU 156 THR 159 -0.47684
-136 HIS 157 THR 159 -0.91705
-137 SER 158 ARG 160 -0.53105
-138 SER 158 LYS 161 -0.37168
-139 THR 159 LYS 161 -1.28715
-140 THR 159 GLN 162 -0.35401
-141 ARG 160 GLN 162 -0.56868
-142 LYS 161 VAL 163 -1.49488
-143 LYS 161 GLU 164 -0.45824
-144 GLN 162 GLU 164 -0.87064
-145 GLN 162 GLU 165 -0.36045
-146 VAL 163 GLU 165 -1.20241
-147 VAL 163 ALA 166 -0.43429
-148 GLU 164 ALA 166 -1.26698
-149 ALA 166 ASP 168 -0.99654
-150 ALA 166 LYS 169 -0.48749
-151 GLY 167 LYS 169 -0.68832
-152 PRO 171 ASP 173 -1.17825
-153 PRO 171 ASP 174 -0.61374
-154 ALA 172 ASP 174 -1.32491
-155 ALA 172 LYS 175 -0.46022
-156 ASP 173 LYS 175 -0.87117
-157 ASP 174 THR 176 -0.81840
-158 ASP 174 ALA 177 -0.32997
-159 LYS 175 ALA 177 -0.89965
-160 LYS 175 ILE 178 -0.43588
-161 THR 176 ILE 178 -1.02660
-162 THR 176 GLU 179 -0.37837
-163 ALA 177 GLU 179 -0.97219
-164 ALA 177 SER 180 -0.49844
-165 ILE 178 SER 180 -1.29988
-166 ILE 178 ALA 181 -0.59196
-167 GLU 179 ALA 181 -1.09788
-168 GLU 179 LEU 182 -0.44714
-169 SER 180 LEU 182 -1.10812
-170 SER 180 THR 183 -0.44444
-171 ALA 181 THR 183 -1.07931
-172 ALA 181 ALA 184 -0.47556
-173 LEU 182 ALA 184 -1.13526
-174 LEU 182 LEU 185 -0.48132
-175 THR 183 LEU 185 -1.10872
-176 THR 183 GLU 186 -0.44315
-177 ALA 184 GLU 186 -1.15999
-178 ALA 184 THR 187 -0.60007
-179 LEU 185 THR 187 -1.39108
-180 LEU 185 ALA 188 -0.58807
-181 GLU 186 ALA 188 -1.11294
-182 GLU 186 LEU 189 -0.37613
-183 THR 187 LEU 189 -1.08061
-184 ALA 188 LYS 190 -0.69456
-185 ASP 193 ALA 195 -0.99424
-186 ASP 193 ALA 196 -0.39793
-187 LYS 194 ALA 196 -1.14877
-188 LYS 194 ILE 197 -0.59518
-189 ALA 195 ILE 197 -1.37473
-190 ALA 195 GLU 198 -0.82414
-191 ALA 196 GLU 198 -1.37930
-192 ALA 196 ALA 199 -0.48947
-193 ILE 197 ALA 199 -0.89330
-194 ILE 197 LYS 200 -0.47456
-195 GLU 198 LYS 200 -1.17788
-196 GLU 198 MET 201 -0.40259
-197 ALA 199 MET 201 -0.88516
-198 ALA 199 GLN 202 -0.39375
-199 LYS 200 GLN 202 -1.54383
-200 LYS 200 GLU 203 -0.52626
-201 MET 201 GLU 203 -1.17426
-202 MET 201 LEU 204 -0.55909
-203 GLN 202 LEU 204 -1.64303
-204 GLN 202 ALA 205 -0.80986
-205 GLU 203 ALA 205 -1.44065
-206 GLU 203 GLN 206 -0.39587
-207 LEU 204 GLN 206 -0.87790
-208 LEU 204 VAL 207 -0.34085
-209 ALA 205 VAL 207 -0.63142
-210 SER 208 LYS 210 -0.98641
-211 SER 208 LEU 211 -0.40761
-212 GLN 209 LEU 211 -0.87303
-213 GLN 209 MET 212 -0.37008
-214 LYS 210 MET 212 -1.22629
-215 LYS 210 GLU 213 -0.51690
-216 LEU 211 GLU 213 -1.37210
-217 LEU 211 ILE 214 -0.75781
-218 MET 212 ILE 214 -1.35598
-219 MET 212 ALA 215 -0.62284
-220 GLU 213 ALA 215 -1.00530
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.51322
- 2 VAL 7 THR 29 -0.60330
- 3 PRO 9 LYS 27 -0.37044
- 4 LEU 10 ALA 26 -0.41842
- 5 SER 11 ILE 25 -0.71962
- 6 SER 11 GLN 55 -0.86841
- 7 LEU 12 THR 23 -0.49164
- 8 LEU 12 LEU 54 -0.67193
- 9 GLY 13 THR 22 -0.44852
- 10 GLY 13 VAL 53 -0.56462
- 11 ILE 14 MET 21 -0.44221
- 12 GLU 15 VAL 20 -0.81930
- 13 THR 16 GLY 18 -1.25074
- 14 GLY 19 ARG 60 -0.64121
- 15 VAL 20 LYS 59 -0.45367
- 16 ALA 26 ASN 28 -0.52206
- 17 PRO 32 ILE 91 -0.36578
- 18 THR 33 ASP 90 -0.48377
- 19 LYS 34 PHE 89 -0.45141
- 20 HIS 35 THR 88 -0.44041
- 21 SER 36 VAL 87 -0.39333
- 22 PHE 39 ARG 219 -0.77526
- 23 THR 41 ARG 80 -0.30102
- 24 THR 41 LEU 220 -0.34409
- 25 GLU 43 ASN 45 -0.73896
- 26 GLU 43 PRO 79 -0.67902
- 27 ASP 44 ALA 78 -0.31390
- 28 SER 47 GLY 74 -0.36015
- 29 ALA 48 LEU 72 -0.46323
- 30 VAL 49 THR 223 -0.82717
- 31 SER 50 PHE 70 -0.78225
- 32 ILE 51 GLN 69 -1.01592
- 33 HIS 52 GLY 68 -0.64277
- 34 VAL 53 SER 66 -0.85770
- 35 LEU 54 LYS 65 -0.53480
- 36 GLN 55 ASN 64 -0.31883
- 37 ARG 60 ALA 62 -0.95422
- 38 ALA 61 ASP 63 -0.88334
- 39 ILE 85 ALA 101 -0.44728
- 40 PHE 89 HIS 98 -0.41563
- 41 ASP 90 LEU 97 -0.60682
- 42 ILE 91 GLY 95 -0.45381
- 43 ASP 92 ASP 94 -0.86673
- 44 ILE 96 ILE 114 -0.34366
- 45 LEU 97 THR 113 -0.60142
- 46 HIS 98 ILE 112 -0.60609
- 47 VAL 99 LYS 111 -0.48169
- 48 SER 100 GLN 110 -0.56859
- 49 ALA 101 LYS 108 -0.31403
- 50 LYS 102 GLY 107 -0.45974
- 51 ASP 103 ASN 105 -0.73845
- 52 LYS 115 SER 117 -0.88876
- 53 LEU 120 GLU 124 -0.44438
- 54 ASN 121 ASP 123 -1.11605
- 55 ASN 121 GLU 124 -0.72421
- 56 GLU 122 GLU 124 -1.82178
- 57 GLU 122 ILE 125 -0.60863
- 58 ASP 123 ILE 125 -1.05209
- 59 ASP 123 GLN 126 -0.48000
- 60 GLU 124 GLN 126 -1.45224
- 61 GLU 124 LYS 127 -0.69568
- 62 ILE 125 LYS 127 -1.66396
- 63 ILE 125 MET 128 -0.41459
- 64 GLN 126 MET 128 -1.25156
- 65 GLN 126 VAL 129 -0.63918
- 66 LYS 127 VAL 129 -1.36189
- 67 LYS 127 ARG 130 -0.44705
- 68 MET 128 ARG 130 -0.70268
- 69 MET 128 ASP 131 -0.39118
- 70 VAL 129 ASP 131 -1.05922
- 71 ARG 130 ALA 132 -0.52125
- 72 ASP 131 GLU 133 -1.23556
- 73 ASP 131 ALA 134 -0.43000
- 74 ALA 132 ALA 134 -0.89717
- 75 ALA 132 ASN 135 -0.66625
- 76 GLU 133 ASN 135 -1.76676
- 77 ASN 135 GLU 137 -1.14632
- 78 ASN 135 ALA 138 -0.48408
- 79 ALA 136 ALA 138 -1.05404
- 80 ALA 136 ASP 139 -0.52498
- 81 GLU 137 ASP 139 -1.89075
- 82 GLU 137 ARG 140 -0.62791
- 83 ALA 138 ARG 140 -1.18233
- 84 ALA 138 LYS 141 -0.60551
- 85 ASP 139 LYS 141 -1.20745
- 86 ASP 139 PHE 142 -0.39820
- 87 ARG 140 PHE 142 -0.73698
- 88 ARG 140 GLU 143 -0.47692
- 89 LYS 141 GLU 143 -1.43216
- 90 LYS 141 GLU 144 -0.41023
- 91 PHE 142 GLU 144 -0.86799
- 92 PHE 142 LEU 145 -0.37708
- 93 GLU 143 LEU 145 -1.52814
- 94 GLU 143 VAL 146 -0.42217
- 95 GLU 144 VAL 146 -0.74921
- 96 GLU 144 GLN 147 -0.35996
- 97 LEU 145 GLN 147 -1.08009
- 98 LEU 145 THR 148 -0.35886
- 99 VAL 146 THR 148 -0.68939
-100 VAL 146 ARG 149 -0.44278
-101 GLN 147 ARG 149 -1.17726
-102 GLN 147 ASN 150 -0.44036
-103 THR 148 ASN 150 -0.90412
-104 THR 148 GLN 151 -0.33598
-105 ARG 149 GLN 151 -1.58117
-106 ARG 149 GLY 152 -0.48952
-107 ASN 150 GLY 152 -0.98964
-108 ASN 150 ASP 153 -0.33608
-109 GLN 151 ASP 153 -1.08916
-110 GLN 151 HIS 154 -0.56179
-111 GLY 152 HIS 154 -1.80639
-112 GLY 152 LEU 155 -0.81995
-113 ASP 153 LEU 155 -1.39006
-114 ASP 153 LEU 156 -0.64662
-115 HIS 154 LEU 156 -1.16640
-116 HIS 154 HIS 157 -0.57569
-117 LEU 155 HIS 157 -1.00068
-118 LEU 155 SER 158 -0.45912
-119 LEU 156 SER 158 -0.86275
-120 LEU 156 THR 159 -0.47684
-121 HIS 157 THR 159 -0.91705
-122 SER 158 ARG 160 -0.53105
-123 SER 158 LYS 161 -0.37168
-124 THR 159 LYS 161 -1.28715
-125 THR 159 GLN 162 -0.35401
-126 ARG 160 GLN 162 -0.56868
-127 LYS 161 VAL 163 -1.49488
-128 LYS 161 GLU 164 -0.45824
-129 GLN 162 GLU 164 -0.87064
-130 GLN 162 GLU 165 -0.36045
-131 VAL 163 GLU 165 -1.20241
-132 VAL 163 ALA 166 -0.43429
-133 GLU 164 ALA 166 -1.26698
-134 ALA 166 ASP 168 -0.99654
-135 ALA 166 LYS 169 -0.48749
-136 GLY 167 LYS 169 -0.68832
-137 PRO 171 ASP 173 -1.17825
-138 PRO 171 ASP 174 -0.61374
-139 ALA 172 ASP 174 -1.32491
-140 ALA 172 LYS 175 -0.46022
-141 ASP 173 LYS 175 -0.87117
-142 ASP 174 THR 176 -0.81840
-143 ASP 174 ALA 177 -0.32997
-144 LYS 175 ALA 177 -0.89965
-145 LYS 175 ILE 178 -0.43588
-146 THR 176 ILE 178 -1.02660
-147 THR 176 GLU 179 -0.37837
-148 ALA 177 GLU 179 -0.97219
-149 ALA 177 SER 180 -0.49844
-150 ILE 178 SER 180 -1.29988
-151 ILE 178 ALA 181 -0.59196
-152 GLU 179 ALA 181 -1.09788
-153 GLU 179 LEU 182 -0.44714
-154 SER 180 LEU 182 -1.10812
-155 SER 180 THR 183 -0.44444
-156 ALA 181 THR 183 -1.07931
-157 ALA 181 ALA 184 -0.47556
-158 LEU 182 ALA 184 -1.13526
-159 LEU 182 LEU 185 -0.48132
-160 THR 183 LEU 185 -1.10872
-161 THR 183 GLU 186 -0.44315
-162 ALA 184 GLU 186 -1.15999
-163 ALA 184 THR 187 -0.60007
-164 LEU 185 THR 187 -1.39108
-165 LEU 185 ALA 188 -0.58807
-166 GLU 186 ALA 188 -1.11294
-167 GLU 186 LEU 189 -0.37613
-168 THR 187 LEU 189 -1.08061
-169 ALA 188 LYS 190 -0.69456
-170 ASP 193 ALA 195 -0.99424
-171 ASP 193 ALA 196 -0.39793
-172 LYS 194 ALA 196 -1.14877
-173 LYS 194 ILE 197 -0.59518
-174 ALA 195 ILE 197 -1.37473
-175 ALA 195 GLU 198 -0.82414
-176 ALA 196 GLU 198 -1.37930
-177 ALA 196 ALA 199 -0.48947
-178 ILE 197 ALA 199 -0.89330
-179 ILE 197 LYS 200 -0.47456
-180 GLU 198 LYS 200 -1.17788
-181 GLU 198 MET 201 -0.40259
-182 ALA 199 MET 201 -0.88516
-183 ALA 199 GLN 202 -0.39375
-184 LYS 200 GLN 202 -1.54383
-185 LYS 200 GLU 203 -0.52626
-186 MET 201 GLU 203 -1.17426
-187 MET 201 LEU 204 -0.55909
-188 GLN 202 LEU 204 -1.64303
-189 GLN 202 ALA 205 -0.80986
-190 GLU 203 ALA 205 -1.44065
-191 GLU 203 GLN 206 -0.39587
-192 LEU 204 GLN 206 -0.87790
-193 LEU 204 VAL 207 -0.34085
-194 ALA 205 VAL 207 -0.63142
-195 SER 208 LYS 210 -0.98641
-196 SER 208 LEU 211 -0.40761
-197 GLN 209 LEU 211 -0.87303
-198 GLN 209 MET 212 -0.37008
-199 LYS 210 MET 212 -1.22629
-200 LYS 210 GLU 213 -0.51690
-201 LEU 211 GLU 213 -1.37210
-202 LEU 211 ILE 214 -0.75781
-203 MET 212 ILE 214 -1.35598
-204 MET 212 ALA 215 -0.62284
-205 GLU 213 ALA 215 -1.00530
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 173 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 10 13 55 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 95 100 114 109
- UNRES seq:
- beta 9 12 28 25
- beta 11 14 56 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 96 101 115 110
- helix 122 133
- helix 136 161
- helix 174 191
- helix 194 209
- helix 210 216
- roznica 0.382528392360692 1
- roznica 0.382762531434255 1
- roznica 0.382982148305848 1
- roznica 0.383186907497254 1
- roznica 0.383376496918288 1
- roznica 0.383550628940028 1
- roznica 0.383709041478093 1
- roznica 0.383851499125268 1
- roznica 0.383977794418525 1
-Velocities reset to random values, time 7.00
-Momenta zeroed out, time 7.00
- roznica 0.384087379769934 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 VAL 20 LYS 59
- 54 VAL 20 ARG 60
- 55 THR 23 ILE 25
- 56 ALA 26 ASN 28
- 57 LYS 27 THR 29
- 58 THR 30 PRO 32
- 59 ILE 31 ILE 91
- 60 ILE 31 ASP 92
- 61 PRO 32 ASP 90
- 62 PRO 32 ILE 91
- 63 THR 33 PHE 89
- 64 THR 33 ASP 90
- 65 LYS 34 THR 88
- 66 LYS 34 PHE 89
- 67 HIS 35 VAL 87
- 68 HIS 35 THR 88
- 69 SER 36 GLU 86
- 70 SER 36 VAL 87
- 71 GLN 37 GLU 86
- 72 VAL 38 GLN 84
- 73 VAL 38 ASN 218
- 74 PHE 39 PRO 83
- 75 PHE 39 GLN 84
- 76 PHE 39 ASN 218
- 77 PHE 39 ARG 219
- 78 PHE 39 LEU 220
- 79 SER 40 ALA 42
- 80 SER 40 ARG 80
- 81 SER 40 GLY 81
- 82 SER 40 MET 82
- 83 SER 40 PRO 83
- 84 SER 40 ARG 219
- 85 SER 40 LEU 220
- 86 THR 41 ARG 80
- 87 THR 41 LEU 220
- 88 THR 41 LEU 221
- 89 ALA 42 PRO 79
- 90 ALA 42 ARG 80
- 91 GLU 43 ASN 45
- 92 GLU 43 PRO 79
- 93 ASP 44 GLN 46
- 94 ASP 44 PRO 77
- 95 ASP 44 ALA 78
- 96 ASP 44 PRO 79
- 97 ASN 45 SER 47
- 98 ASN 45 PRO 77
- 99 GLN 46 ALA 48
-100 SER 47 ASP 73
-101 SER 47 GLY 74
-102 ALA 48 ASN 71
-103 ALA 48 LEU 72
-104 ALA 48 ASP 73
-105 ALA 48 THR 223
-106 VAL 49 PHE 70
-107 VAL 49 ASN 71
-108 VAL 49 LEU 222
-109 VAL 49 THR 223
-110 SER 50 GLN 69
-111 SER 50 PHE 70
-112 ILE 51 GLY 68
-113 ILE 51 GLN 69
-114 ILE 51 PHE 70
-115 HIS 52 SER 66
-116 HIS 52 LEU 67
-117 HIS 52 GLY 68
-118 HIS 52 GLN 69
-119 VAL 53 LYS 65
-120 VAL 53 SER 66
-121 VAL 53 LEU 67
-122 LEU 54 ASN 64
-123 LEU 54 LYS 65
-124 LEU 54 SER 66
-125 GLN 55 ASN 64
-126 GLY 56 ARG 58
-127 GLU 57 LYS 59
-128 ARG 58 ARG 60
-129 LYS 59 ALA 61
-130 ARG 60 ALA 62
-131 ARG 60 ASP 63
-132 ALA 61 ASP 63
-133 ALA 62 ASN 64
-134 LYS 65 LEU 67
-135 SER 66 GLY 68
-136 ILE 75 PRO 77
-137 PRO 79 GLY 81
-138 ARG 80 MET 82
-139 GLY 81 PRO 83
-140 ILE 85 ALA 101
-141 ILE 85 LYS 102
-142 GLU 86 SER 100
-143 GLU 86 ALA 101
-144 VAL 87 VAL 99
-145 VAL 87 SER 100
-146 THR 88 HIS 98
-147 THR 88 VAL 99
-148 PHE 89 LEU 97
-149 PHE 89 HIS 98
-150 ASP 90 ILE 96
-151 ASP 90 LEU 97
-152 ILE 91 ALA 93
-153 ILE 91 ASP 94
-154 ILE 91 GLY 95
-155 ILE 91 ILE 96
-156 ILE 91 LEU 97
-157 ASP 92 ASP 94
-158 ASP 92 GLY 95
-159 ALA 93 GLY 95
-160 ASP 94 ILE 96
-161 GLY 95 LYS 115
-162 ILE 96 THR 113
-163 ILE 96 ILE 114
-164 ILE 96 LYS 115
-165 LEU 97 ILE 112
-166 LEU 97 THR 113
-167 HIS 98 LYS 111
-168 HIS 98 ILE 112
-169 HIS 98 THR 113
-170 VAL 99 GLN 110
-171 VAL 99 LYS 111
-172 SER 100 GLU 109
-173 SER 100 GLN 110
-174 ALA 101 LYS 108
-175 ALA 101 GLU 109
-176 LYS 102 LYS 104
-177 LYS 102 SER 106
-178 LYS 102 GLY 107
-179 LYS 102 LYS 108
-180 ASP 103 ASN 105
-181 ASP 103 SER 106
-182 LYS 104 SER 106
-183 ASN 105 GLY 107
-184 SER 106 LYS 108
-185 ILE 114 ALA 116
-186 LYS 115 SER 117
-187 ALA 116 SER 118
-188 LEU 120 GLU 122
-189 LEU 120 ASP 123
-190 LEU 120 GLU 124
-191 ASN 121 ASP 123
-192 ASN 121 GLU 124
-193 ASN 121 ILE 125
-194 GLU 122 GLU 124
-195 GLU 122 ILE 125
-196 GLU 122 GLN 126
-197 ASP 123 ILE 125
-198 ASP 123 GLN 126
-199 ASP 123 LYS 127
-200 GLU 124 GLN 126
-201 GLU 124 LYS 127
-202 ILE 125 LYS 127
-203 ILE 125 MET 128
-204 GLN 126 MET 128
-205 GLN 126 VAL 129
-206 GLN 126 ARG 130
-207 LYS 127 VAL 129
-208 LYS 127 ARG 130
-209 LYS 127 ASP 131
-210 MET 128 ARG 130
-211 MET 128 ASP 131
-212 VAL 129 ASP 131
-213 VAL 129 ALA 132
-214 ARG 130 ALA 132
-215 ARG 130 GLU 133
-216 ASP 131 GLU 133
-217 ASP 131 ALA 134
-218 ASP 131 ASN 135
-219 ALA 132 ALA 134
-220 ALA 132 ASN 135
-221 GLU 133 ASN 135
-222 ALA 134 ALA 136
-223 ASN 135 GLU 137
-224 ASN 135 ALA 138
-225 ALA 136 ALA 138
-226 ALA 136 ASP 139
-227 GLU 137 ASP 139
-228 GLU 137 ARG 140
-229 GLU 137 LYS 141
-230 ALA 138 ARG 140
-231 ALA 138 LYS 141
-232 ALA 138 PHE 142
-233 ASP 139 LYS 141
-234 ASP 139 PHE 142
-235 ASP 139 GLU 143
-236 ARG 140 PHE 142
-237 ARG 140 GLU 143
-238 LYS 141 GLU 143
-239 LYS 141 GLU 144
-240 PHE 142 GLU 144
-241 PHE 142 LEU 145
-242 GLU 143 LEU 145
-243 GLU 143 VAL 146
-244 GLU 144 VAL 146
-245 GLU 144 GLN 147
-246 LEU 145 GLN 147
-247 LEU 145 THR 148
-248 LEU 145 ARG 149
-249 VAL 146 THR 148
-250 VAL 146 ARG 149
-251 VAL 146 ASN 150
-252 GLN 147 ARG 149
-253 GLN 147 ASN 150
-254 THR 148 ASN 150
-255 THR 148 GLN 151
-256 ARG 149 GLN 151
-257 ARG 149 GLY 152
-258 ASN 150 GLY 152
-259 ASN 150 ASP 153
-260 GLN 151 ASP 153
-261 GLN 151 HIS 154
-262 GLN 151 LEU 155
-263 GLY 152 HIS 154
-264 GLY 152 LEU 155
-265 GLY 152 LEU 156
-266 ASP 153 LEU 155
-267 ASP 153 LEU 156
-268 ASP 153 HIS 157
-269 HIS 154 LEU 156
-270 HIS 154 HIS 157
-271 HIS 154 SER 158
-272 LEU 155 HIS 157
-273 LEU 155 SER 158
-274 LEU 155 THR 159
-275 LEU 156 SER 158
-276 LEU 156 THR 159
-277 HIS 157 THR 159
-278 HIS 157 ARG 160
-279 SER 158 ARG 160
-280 SER 158 LYS 161
-281 SER 158 GLN 162
-282 THR 159 LYS 161
-283 THR 159 GLN 162
-284 ARG 160 GLN 162
-285 ARG 160 VAL 163
-286 LYS 161 VAL 163
-287 LYS 161 GLU 164
-288 GLN 162 GLU 164
-289 GLN 162 GLU 165
-290 VAL 163 GLU 165
-291 VAL 163 ALA 166
-292 GLU 164 ALA 166
-293 GLU 165 GLY 167
-294 ALA 166 ASP 168
-295 ALA 166 LYS 169
-296 GLY 167 LYS 169
-297 ASP 168 LEU 170
-298 LEU 170 ALA 172
-299 LEU 170 ASP 174
-300 PRO 171 ASP 173
-301 PRO 171 ASP 174
-302 PRO 171 LYS 175
-303 ALA 172 ASP 174
-304 ALA 172 LYS 175
-305 ASP 173 LYS 175
-306 ASP 173 THR 176
-307 ASP 174 THR 176
-308 ASP 174 ALA 177
-309 LYS 175 ALA 177
-310 LYS 175 ILE 178
-311 THR 176 ILE 178
-312 THR 176 GLU 179
-313 ALA 177 GLU 179
-314 ALA 177 SER 180
-315 ALA 177 ALA 181
-316 ILE 178 SER 180
-317 ILE 178 ALA 181
-318 ILE 178 LEU 182
-319 GLU 179 ALA 181
-320 GLU 179 LEU 182
-321 SER 180 LEU 182
-322 SER 180 THR 183
-323 ALA 181 THR 183
-324 ALA 181 ALA 184
-325 LEU 182 ALA 184
-326 LEU 182 LEU 185
-327 THR 183 LEU 185
-328 THR 183 GLU 186
-329 THR 183 THR 187
-330 ALA 184 GLU 186
-331 ALA 184 THR 187
-332 ALA 184 ALA 188
-333 LEU 185 THR 187
-334 LEU 185 ALA 188
-335 GLU 186 ALA 188
-336 GLU 186 LEU 189
-337 THR 187 LEU 189
-338 THR 187 LYS 190
-339 ALA 188 LYS 190
-340 LEU 189 GLY 191
-341 GLY 191 ASP 193
-342 GLU 192 LYS 194
-343 ASP 193 ALA 195
-344 ASP 193 ALA 196
-345 LYS 194 ALA 196
-346 LYS 194 ILE 197
-347 LYS 194 GLU 198
-348 ALA 195 ILE 197
-349 ALA 195 GLU 198
-350 ALA 195 ALA 199
-351 ALA 196 GLU 198
-352 ALA 196 ALA 199
-353 ALA 196 LYS 200
-354 ILE 197 ALA 199
-355 ILE 197 LYS 200
-356 ILE 197 MET 201
-357 GLU 198 LYS 200
-358 GLU 198 MET 201
-359 ALA 199 MET 201
-360 ALA 199 GLN 202
-361 LYS 200 GLN 202
-362 LYS 200 GLU 203
-363 MET 201 GLU 203
-364 MET 201 LEU 204
-365 MET 201 ALA 205
-366 GLN 202 LEU 204
-367 GLN 202 ALA 205
-368 GLN 202 GLN 206
-369 GLU 203 ALA 205
-370 GLU 203 GLN 206
-371 LEU 204 GLN 206
-372 LEU 204 VAL 207
-373 ALA 205 VAL 207
-374 GLN 206 SER 208
-375 VAL 207 GLN 209
-376 SER 208 LYS 210
-377 SER 208 LEU 211
-378 GLN 209 LEU 211
-379 GLN 209 MET 212
-380 LYS 210 MET 212
-381 LYS 210 GLU 213
-382 LYS 210 ILE 214
-383 LEU 211 GLU 213
-384 LEU 211 ILE 214
-385 LEU 211 ALA 215
-386 MET 212 ILE 214
-387 MET 212 ALA 215
-388 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -212.778852466399
- VDW energy between peptide-group centers: -387.568551396862
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.50653
- 2 VAL 7 ASN 28 -0.57513
- 3 VAL 7 THR 29 -0.60351
- 4 PRO 9 LYS 27 -0.36937
- 5 LEU 10 ALA 26 -0.41807
- 6 LEU 10 GLN 55 -0.49672
- 7 LEU 10 GLY 56 -0.30124
- 8 SER 11 ILE 25 -0.71244
- 9 SER 11 GLN 55 -0.86665
- 10 LEU 12 THR 23 -0.48955
- 11 LEU 12 LEU 24 -0.39265
- 12 LEU 12 LEU 54 -0.67266
- 13 GLY 13 MET 21 -0.35344
- 14 GLY 13 THR 22 -0.45168
- 15 GLY 13 VAL 53 -0.56460
- 16 ILE 14 MET 21 -0.44336
- 17 GLU 15 GLY 19 -0.45038
- 18 GLU 15 VAL 20 -0.82532
- 19 THR 16 GLY 18 -1.23909
- 20 GLY 19 ARG 60 -0.63816
- 21 VAL 20 LYS 59 -0.45249
- 22 VAL 20 ARG 60 -0.57553
- 23 ALA 26 ASN 28 -0.52127
- 24 PRO 32 ILE 91 -0.36530
- 25 THR 33 ASP 90 -0.48454
- 26 LYS 34 THR 88 -0.31552
- 27 LYS 34 PHE 89 -0.45133
- 28 HIS 35 THR 88 -0.44021
- 29 SER 36 VAL 87 -0.39349
- 30 PHE 39 ARG 219 -0.77025
- 31 SER 40 LEU 220 -0.34292
- 32 THR 41 ARG 80 -0.30112
- 33 THR 41 LEU 220 -0.34646
- 34 GLU 43 ASN 45 -0.74728
- 35 GLU 43 PRO 79 -0.68421
- 36 ASP 44 ALA 78 -0.31502
- 37 SER 47 ASP 73 -0.32912
- 38 SER 47 GLY 74 -0.35986
- 39 ALA 48 LEU 72 -0.46848
- 40 VAL 49 THR 223 -0.82537
- 41 SER 50 PHE 70 -0.79159
- 42 ILE 51 GLN 69 -1.02441
- 43 HIS 52 GLY 68 -0.64266
- 44 VAL 53 SER 66 -0.85119
- 45 LEU 54 ASN 64 -0.32552
- 46 LEU 54 LYS 65 -0.53430
- 47 GLN 55 ASN 64 -0.31923
- 48 ARG 60 ALA 62 -0.94957
- 49 ALA 61 ASP 63 -0.89564
- 50 ILE 85 ALA 101 -0.44296
- 51 ILE 85 LYS 102 -0.30182
- 52 GLU 86 ALA 101 -0.33118
- 53 PHE 89 HIS 98 -0.41344
- 54 ASP 90 LEU 97 -0.60146
- 55 ILE 91 GLY 95 -0.45095
- 56 ILE 91 ILE 96 -0.45076
- 57 ASP 92 ASP 94 -0.86563
- 58 GLY 95 LYS 115 -0.30108
- 59 ILE 96 ILE 114 -0.34624
- 60 LEU 97 THR 113 -0.60556
- 61 HIS 98 ILE 112 -0.60985
- 62 VAL 99 LYS 111 -0.48623
- 63 SER 100 GLU 109 -0.39006
- 64 SER 100 GLN 110 -0.57553
- 65 ALA 101 LYS 108 -0.31441
- 66 ALA 101 GLU 109 -0.30831
- 67 LYS 102 GLY 107 -0.45405
- 68 ASP 103 ASN 105 -0.74237
- 69 LYS 115 SER 117 -0.88882
- 70 LEU 120 GLU 124 -0.44511
- 71 ASN 121 ASP 123 -1.11578
- 72 ASN 121 GLU 124 -0.73349
- 73 GLU 122 GLU 124 -1.85080
- 74 GLU 122 ILE 125 -0.61691
- 75 ASP 123 ILE 125 -1.05087
- 76 ASP 123 GLN 126 -0.48073
- 77 GLU 124 GLN 126 -1.43746
- 78 GLU 124 LYS 127 -0.69575
- 79 ILE 125 LYS 127 -1.66670
- 80 ILE 125 MET 128 -0.41530
- 81 GLN 126 MET 128 -1.25114
- 82 GLN 126 VAL 129 -0.63976
- 83 LYS 127 VAL 129 -1.34664
- 84 LYS 127 ARG 130 -0.44448
- 85 MET 128 ARG 130 -0.70026
- 86 MET 128 ASP 131 -0.39133
- 87 VAL 129 ASP 131 -1.05959
- 88 ARG 130 ALA 132 -0.51758
- 89 ASP 131 GLU 133 -1.22422
- 90 ASP 131 ALA 134 -0.42812
- 91 ALA 132 ALA 134 -0.89364
- 92 ALA 132 ASN 135 -0.67376
- 93 GLU 133 ASN 135 -1.79809
- 94 ASN 135 GLU 137 -1.13658
- 95 ASN 135 ALA 138 -0.48312
- 96 ALA 136 ALA 138 -1.05293
- 97 ALA 136 ASP 139 -0.52369
- 98 GLU 137 ASP 139 -1.88754
- 99 GLU 137 ARG 140 -0.62385
-100 ALA 138 ARG 140 -1.17607
-101 ALA 138 LYS 141 -0.60479
-102 ASP 139 LYS 141 -1.20295
-103 ASP 139 PHE 142 -0.39809
-104 ARG 140 PHE 142 -0.74282
-105 ARG 140 GLU 143 -0.47723
-106 LYS 141 GLU 143 -1.41306
-107 LYS 141 GLU 144 -0.40932
-108 PHE 142 GLU 144 -0.86861
-109 PHE 142 LEU 145 -0.37534
-110 GLU 143 LEU 145 -1.54192
-111 GLU 143 VAL 146 -0.42518
-112 GLU 144 VAL 146 -0.74884
-113 GLU 144 GLN 147 -0.36137
-114 LEU 145 GLN 147 -1.08042
-115 LEU 145 THR 148 -0.35774
-116 VAL 146 THR 148 -0.68896
-117 VAL 146 ARG 149 -0.43836
-118 GLN 147 ARG 149 -1.15872
-119 GLN 147 ASN 150 -0.43799
-120 THR 148 ASN 150 -0.90552
-121 THR 148 GLN 151 -0.33561
-122 ARG 149 GLN 151 -1.60741
-123 ARG 149 GLY 152 -0.49272
-124 ASN 150 GLY 152 -0.98293
-125 ASN 150 ASP 153 -0.33398
-126 GLN 151 ASP 153 -1.08052
-127 GLN 151 HIS 154 -0.55966
-128 GLY 152 HIS 154 -1.81212
-129 GLY 152 LEU 155 -0.82612
-130 ASP 153 LEU 155 -1.39923
-131 ASP 153 LEU 156 -0.65408
-132 HIS 154 LEU 156 -1.17308
-133 HIS 154 HIS 157 -0.57839
-134 LEU 155 HIS 157 -1.00278
-135 LEU 155 SER 158 -0.45598
-136 LEU 156 SER 158 -0.85461
-137 LEU 156 THR 159 -0.47298
-138 HIS 157 THR 159 -0.90550
-139 SER 158 ARG 160 -0.53264
-140 SER 158 LYS 161 -0.37201
-141 THR 159 LYS 161 -1.27836
-142 THR 159 GLN 162 -0.35695
-143 ARG 160 GLN 162 -0.57136
-144 LYS 161 VAL 163 -1.50593
-145 LYS 161 GLU 164 -0.45912
-146 GLN 162 GLU 164 -0.85420
-147 GLN 162 GLU 165 -0.35718
-148 VAL 163 GLU 165 -1.19544
-149 VAL 163 ALA 166 -0.43312
-150 GLU 164 ALA 166 -1.27027
-151 ALA 166 ASP 168 -0.99342
-152 ALA 166 LYS 169 -0.48771
-153 GLY 167 LYS 169 -0.68652
-154 PRO 171 ASP 173 -1.18094
-155 PRO 171 ASP 174 -0.61064
-156 ALA 172 ASP 174 -1.31164
-157 ALA 172 LYS 175 -0.46068
-158 ASP 173 LYS 175 -0.87912
-159 ASP 174 THR 176 -0.81970
-160 ASP 174 ALA 177 -0.33190
-161 LYS 175 ALA 177 -0.89845
-162 LYS 175 ILE 178 -0.43714
-163 THR 176 ILE 178 -1.02818
-164 THR 176 GLU 179 -0.37803
-165 ALA 177 GLU 179 -0.96975
-166 ALA 177 SER 180 -0.49962
-167 ILE 178 SER 180 -1.30561
-168 ILE 178 ALA 181 -0.58993
-169 GLU 179 ALA 181 -1.08935
-170 GLU 179 LEU 182 -0.44604
-171 SER 180 LEU 182 -1.10809
-172 SER 180 THR 183 -0.44370
-173 ALA 181 THR 183 -1.07697
-174 ALA 181 ALA 184 -0.47440
-175 LEU 182 ALA 184 -1.13046
-176 LEU 182 LEU 185 -0.47882
-177 THR 183 LEU 185 -1.10750
-178 THR 183 GLU 186 -0.44287
-179 ALA 184 GLU 186 -1.15868
-180 ALA 184 THR 187 -0.60374
-181 LEU 185 THR 187 -1.40505
-182 LEU 185 ALA 188 -0.59170
-183 GLU 186 ALA 188 -1.11652
-184 GLU 186 LEU 189 -0.37663
-185 THR 187 LEU 189 -1.08090
-186 ALA 188 LYS 190 -0.69390
-187 ASP 193 ALA 195 -0.99246
-188 ASP 193 ALA 196 -0.39788
-189 LYS 194 ALA 196 -1.15743
-190 LYS 194 ILE 197 -0.59810
-191 ALA 195 ILE 197 -1.37862
-192 ALA 195 GLU 198 -0.82402
-193 ALA 196 GLU 198 -1.37452
-194 ALA 196 ALA 199 -0.49157
-195 ILE 197 ALA 199 -0.90322
-196 ILE 197 LYS 200 -0.47783
-197 GLU 198 LYS 200 -1.17745
-198 GLU 198 MET 201 -0.40435
-199 ALA 199 MET 201 -0.89161
-200 ALA 199 GLN 202 -0.39294
-201 LYS 200 GLN 202 -1.53455
-202 LYS 200 GLU 203 -0.52523
-203 MET 201 GLU 203 -1.17741
-204 MET 201 LEU 204 -0.56001
-205 GLN 202 LEU 204 -1.64804
-206 GLN 202 ALA 205 -0.81697
-207 GLU 203 ALA 205 -1.45297
-208 GLU 203 GLN 206 -0.39816
-209 LEU 204 GLN 206 -0.88163
-210 LEU 204 VAL 207 -0.33971
-211 ALA 205 VAL 207 -0.62869
-212 SER 208 LYS 210 -0.99155
-213 SER 208 LEU 211 -0.40944
-214 GLN 209 LEU 211 -0.87679
-215 GLN 209 MET 212 -0.37040
-216 LYS 210 MET 212 -1.22263
-217 LYS 210 GLU 213 -0.51967
-218 LEU 211 GLU 213 -1.37766
-219 LEU 211 ILE 214 -0.76467
-220 MET 212 ILE 214 -1.36986
-221 MET 212 ALA 215 -0.62393
-222 GLU 213 ALA 215 -0.99630
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.50653
- 2 VAL 7 THR 29 -0.60351
- 3 PRO 9 LYS 27 -0.36937
- 4 LEU 10 ALA 26 -0.41807
- 5 LEU 10 GLY 56 -0.30124
- 6 SER 11 ILE 25 -0.71244
- 7 SER 11 GLN 55 -0.86665
- 8 LEU 12 THR 23 -0.48955
- 9 LEU 12 LEU 54 -0.67266
- 10 GLY 13 THR 22 -0.45168
- 11 GLY 13 VAL 53 -0.56460
- 12 ILE 14 MET 21 -0.44336
- 13 GLU 15 VAL 20 -0.82532
- 14 THR 16 GLY 18 -1.23909
- 15 GLY 19 ARG 60 -0.63816
- 16 VAL 20 LYS 59 -0.45249
- 17 ALA 26 ASN 28 -0.52127
- 18 PRO 32 ILE 91 -0.36530
- 19 THR 33 ASP 90 -0.48454
- 20 LYS 34 PHE 89 -0.45133
- 21 HIS 35 THR 88 -0.44021
- 22 SER 36 VAL 87 -0.39349
- 23 PHE 39 ARG 219 -0.77025
- 24 THR 41 ARG 80 -0.30112
- 25 THR 41 LEU 220 -0.34646
- 26 GLU 43 ASN 45 -0.74728
- 27 GLU 43 PRO 79 -0.68421
- 28 ASP 44 ALA 78 -0.31502
- 29 SER 47 GLY 74 -0.35986
- 30 ALA 48 LEU 72 -0.46848
- 31 VAL 49 THR 223 -0.82537
- 32 SER 50 PHE 70 -0.79159
- 33 ILE 51 GLN 69 -1.02441
- 34 HIS 52 GLY 68 -0.64266
- 35 VAL 53 SER 66 -0.85119
- 36 LEU 54 LYS 65 -0.53430
- 37 GLN 55 ASN 64 -0.31923
- 38 ARG 60 ALA 62 -0.94957
- 39 ALA 61 ASP 63 -0.89564
- 40 ILE 85 ALA 101 -0.44296
- 41 PHE 89 HIS 98 -0.41344
- 42 ASP 90 LEU 97 -0.60146
- 43 ILE 91 GLY 95 -0.45095
- 44 ASP 92 ASP 94 -0.86563
- 45 GLY 95 LYS 115 -0.30108
- 46 ILE 96 ILE 114 -0.34624
- 47 LEU 97 THR 113 -0.60556
- 48 HIS 98 ILE 112 -0.60985
- 49 VAL 99 LYS 111 -0.48623
- 50 SER 100 GLN 110 -0.57553
- 51 ALA 101 LYS 108 -0.31441
- 52 LYS 102 GLY 107 -0.45405
- 53 ASP 103 ASN 105 -0.74237
- 54 LYS 115 SER 117 -0.88882
- 55 LEU 120 GLU 124 -0.44511
- 56 ASN 121 ASP 123 -1.11578
- 57 ASN 121 GLU 124 -0.73349
- 58 GLU 122 GLU 124 -1.85080
- 59 GLU 122 ILE 125 -0.61691
- 60 ASP 123 ILE 125 -1.05087
- 61 ASP 123 GLN 126 -0.48073
- 62 GLU 124 GLN 126 -1.43746
- 63 GLU 124 LYS 127 -0.69575
- 64 ILE 125 LYS 127 -1.66670
- 65 ILE 125 MET 128 -0.41530
- 66 GLN 126 MET 128 -1.25114
- 67 GLN 126 VAL 129 -0.63976
- 68 LYS 127 VAL 129 -1.34664
- 69 LYS 127 ARG 130 -0.44448
- 70 MET 128 ARG 130 -0.70026
- 71 MET 128 ASP 131 -0.39133
- 72 VAL 129 ASP 131 -1.05959
- 73 ARG 130 ALA 132 -0.51758
- 74 ASP 131 GLU 133 -1.22422
- 75 ASP 131 ALA 134 -0.42812
- 76 ALA 132 ALA 134 -0.89364
- 77 ALA 132 ASN 135 -0.67376
- 78 GLU 133 ASN 135 -1.79809
- 79 ASN 135 GLU 137 -1.13658
- 80 ASN 135 ALA 138 -0.48312
- 81 ALA 136 ALA 138 -1.05293
- 82 ALA 136 ASP 139 -0.52369
- 83 GLU 137 ASP 139 -1.88754
- 84 GLU 137 ARG 140 -0.62385
- 85 ALA 138 ARG 140 -1.17607
- 86 ALA 138 LYS 141 -0.60479
- 87 ASP 139 LYS 141 -1.20295
- 88 ASP 139 PHE 142 -0.39809
- 89 ARG 140 PHE 142 -0.74282
- 90 ARG 140 GLU 143 -0.47723
- 91 LYS 141 GLU 143 -1.41306
- 92 LYS 141 GLU 144 -0.40932
- 93 PHE 142 GLU 144 -0.86861
- 94 PHE 142 LEU 145 -0.37534
- 95 GLU 143 LEU 145 -1.54192
- 96 GLU 143 VAL 146 -0.42518
- 97 GLU 144 VAL 146 -0.74884
- 98 GLU 144 GLN 147 -0.36137
- 99 LEU 145 GLN 147 -1.08042
-100 LEU 145 THR 148 -0.35774
-101 VAL 146 THR 148 -0.68896
-102 VAL 146 ARG 149 -0.43836
-103 GLN 147 ARG 149 -1.15872
-104 GLN 147 ASN 150 -0.43799
-105 THR 148 ASN 150 -0.90552
-106 THR 148 GLN 151 -0.33561
-107 ARG 149 GLN 151 -1.60741
-108 ARG 149 GLY 152 -0.49272
-109 ASN 150 GLY 152 -0.98293
-110 ASN 150 ASP 153 -0.33398
-111 GLN 151 ASP 153 -1.08052
-112 GLN 151 HIS 154 -0.55966
-113 GLY 152 HIS 154 -1.81212
-114 GLY 152 LEU 155 -0.82612
-115 ASP 153 LEU 155 -1.39923
-116 ASP 153 LEU 156 -0.65408
-117 HIS 154 LEU 156 -1.17308
-118 HIS 154 HIS 157 -0.57839
-119 LEU 155 HIS 157 -1.00278
-120 LEU 155 SER 158 -0.45598
-121 LEU 156 SER 158 -0.85461
-122 LEU 156 THR 159 -0.47298
-123 HIS 157 THR 159 -0.90550
-124 SER 158 ARG 160 -0.53264
-125 SER 158 LYS 161 -0.37201
-126 THR 159 LYS 161 -1.27836
-127 THR 159 GLN 162 -0.35695
-128 ARG 160 GLN 162 -0.57136
-129 LYS 161 VAL 163 -1.50593
-130 LYS 161 GLU 164 -0.45912
-131 GLN 162 GLU 164 -0.85420
-132 GLN 162 GLU 165 -0.35718
-133 VAL 163 GLU 165 -1.19544
-134 VAL 163 ALA 166 -0.43312
-135 GLU 164 ALA 166 -1.27027
-136 ALA 166 ASP 168 -0.99342
-137 ALA 166 LYS 169 -0.48771
-138 GLY 167 LYS 169 -0.68652
-139 PRO 171 ASP 173 -1.18094
-140 PRO 171 ASP 174 -0.61064
-141 ALA 172 ASP 174 -1.31164
-142 ALA 172 LYS 175 -0.46068
-143 ASP 173 LYS 175 -0.87912
-144 ASP 174 THR 176 -0.81970
-145 ASP 174 ALA 177 -0.33190
-146 LYS 175 ALA 177 -0.89845
-147 LYS 175 ILE 178 -0.43714
-148 THR 176 ILE 178 -1.02818
-149 THR 176 GLU 179 -0.37803
-150 ALA 177 GLU 179 -0.96975
-151 ALA 177 SER 180 -0.49962
-152 ILE 178 SER 180 -1.30561
-153 ILE 178 ALA 181 -0.58993
-154 GLU 179 ALA 181 -1.08935
-155 GLU 179 LEU 182 -0.44604
-156 SER 180 LEU 182 -1.10809
-157 SER 180 THR 183 -0.44370
-158 ALA 181 THR 183 -1.07697
-159 ALA 181 ALA 184 -0.47440
-160 LEU 182 ALA 184 -1.13046
-161 LEU 182 LEU 185 -0.47882
-162 THR 183 LEU 185 -1.10750
-163 THR 183 GLU 186 -0.44287
-164 ALA 184 GLU 186 -1.15868
-165 ALA 184 THR 187 -0.60374
-166 LEU 185 THR 187 -1.40505
-167 LEU 185 ALA 188 -0.59170
-168 GLU 186 ALA 188 -1.11652
-169 GLU 186 LEU 189 -0.37663
-170 THR 187 LEU 189 -1.08090
-171 ALA 188 LYS 190 -0.69390
-172 ASP 193 ALA 195 -0.99246
-173 ASP 193 ALA 196 -0.39788
-174 LYS 194 ALA 196 -1.15743
-175 LYS 194 ILE 197 -0.59810
-176 ALA 195 ILE 197 -1.37862
-177 ALA 195 GLU 198 -0.82402
-178 ALA 196 GLU 198 -1.37452
-179 ALA 196 ALA 199 -0.49157
-180 ILE 197 ALA 199 -0.90322
-181 ILE 197 LYS 200 -0.47783
-182 GLU 198 LYS 200 -1.17745
-183 GLU 198 MET 201 -0.40435
-184 ALA 199 MET 201 -0.89161
-185 ALA 199 GLN 202 -0.39294
-186 LYS 200 GLN 202 -1.53455
-187 LYS 200 GLU 203 -0.52523
-188 MET 201 GLU 203 -1.17741
-189 MET 201 LEU 204 -0.56001
-190 GLN 202 LEU 204 -1.64804
-191 GLN 202 ALA 205 -0.81697
-192 GLU 203 ALA 205 -1.45297
-193 GLU 203 GLN 206 -0.39816
-194 LEU 204 GLN 206 -0.88163
-195 LEU 204 VAL 207 -0.33971
-196 ALA 205 VAL 207 -0.62869
-197 SER 208 LYS 210 -0.99155
-198 SER 208 LEU 211 -0.40944
-199 GLN 209 LEU 211 -0.87679
-200 GLN 209 MET 212 -0.37040
-201 LYS 210 MET 212 -1.22263
-202 LYS 210 GLU 213 -0.51967
-203 LEU 211 GLU 213 -1.37766
-204 LEU 211 ILE 214 -0.76467
-205 MET 212 ILE 214 -1.36986
-206 MET 212 ALA 215 -0.62393
-207 GLU 213 ALA 215 -0.99630
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 173 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 94 100 115 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 95 101 116 110
- helix 122 133
- helix 136 161
- helix 174 191
- helix 194 209
- helix 210 216
- roznica 0.384177310759541 1
- roznica 0.384250707556218 1
- roznica 0.384307506193799 1
- roznica 0.384347679635179 1
- roznica 0.384371239097852 1
- roznica 0.384378234858487 1
- roznica 0.384368756464022 1
- roznica 0.384342932372062 1
- roznica 0.384300929062213 1
- roznica 0.384242949644203 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 VAL 20 LYS 59
- 54 VAL 20 ARG 60
- 55 THR 23 ILE 25
- 56 ALA 26 ASN 28
- 57 LYS 27 THR 29
- 58 THR 30 PRO 32
- 59 ILE 31 ILE 91
- 60 ILE 31 ASP 92
- 61 PRO 32 ASP 90
- 62 PRO 32 ILE 91
- 63 THR 33 PHE 89
- 64 THR 33 ASP 90
- 65 LYS 34 THR 88
- 66 LYS 34 PHE 89
- 67 HIS 35 VAL 87
- 68 HIS 35 THR 88
- 69 SER 36 GLU 86
- 70 SER 36 VAL 87
- 71 GLN 37 GLU 86
- 72 VAL 38 GLN 84
- 73 VAL 38 ASN 218
- 74 PHE 39 PRO 83
- 75 PHE 39 GLN 84
- 76 PHE 39 ASN 218
- 77 PHE 39 ARG 219
- 78 PHE 39 LEU 220
- 79 SER 40 ALA 42
- 80 SER 40 ARG 80
- 81 SER 40 GLY 81
- 82 SER 40 MET 82
- 83 SER 40 PRO 83
- 84 SER 40 ARG 219
- 85 SER 40 LEU 220
- 86 THR 41 ARG 80
- 87 THR 41 LEU 220
- 88 THR 41 LEU 221
- 89 ALA 42 PRO 79
- 90 ALA 42 ARG 80
- 91 GLU 43 ASN 45
- 92 GLU 43 PRO 79
- 93 ASP 44 GLN 46
- 94 ASP 44 PRO 77
- 95 ASP 44 ALA 78
- 96 ASP 44 PRO 79
- 97 ASN 45 SER 47
- 98 ASN 45 PRO 77
- 99 GLN 46 ALA 48
-100 SER 47 ASP 73
-101 SER 47 GLY 74
-102 ALA 48 ASN 71
-103 ALA 48 LEU 72
-104 ALA 48 ASP 73
-105 ALA 48 THR 223
-106 VAL 49 PHE 70
-107 VAL 49 ASN 71
-108 VAL 49 LEU 222
-109 VAL 49 THR 223
-110 SER 50 GLN 69
-111 SER 50 PHE 70
-112 ILE 51 GLY 68
-113 ILE 51 GLN 69
-114 ILE 51 PHE 70
-115 HIS 52 SER 66
-116 HIS 52 LEU 67
-117 HIS 52 GLY 68
-118 HIS 52 GLN 69
-119 VAL 53 LYS 65
-120 VAL 53 SER 66
-121 VAL 53 LEU 67
-122 LEU 54 ASN 64
-123 LEU 54 LYS 65
-124 LEU 54 SER 66
-125 GLN 55 ASN 64
-126 GLY 56 ARG 58
-127 GLU 57 LYS 59
-128 ARG 58 ARG 60
-129 LYS 59 ALA 61
-130 ARG 60 ALA 62
-131 ARG 60 ASP 63
-132 ALA 61 ASP 63
-133 ALA 62 ASN 64
-134 LYS 65 LEU 67
-135 SER 66 GLY 68
-136 ILE 75 PRO 77
-137 PRO 79 GLY 81
-138 ARG 80 MET 82
-139 GLY 81 PRO 83
-140 ILE 85 ALA 101
-141 ILE 85 LYS 102
-142 GLU 86 SER 100
-143 GLU 86 ALA 101
-144 VAL 87 VAL 99
-145 VAL 87 SER 100
-146 THR 88 HIS 98
-147 THR 88 VAL 99
-148 PHE 89 LEU 97
-149 PHE 89 HIS 98
-150 ASP 90 ILE 96
-151 ASP 90 LEU 97
-152 ILE 91 ALA 93
-153 ILE 91 ASP 94
-154 ILE 91 GLY 95
-155 ILE 91 ILE 96
-156 ILE 91 LEU 97
-157 ASP 92 ASP 94
-158 ASP 92 GLY 95
-159 ALA 93 GLY 95
-160 ASP 94 ILE 96
-161 GLY 95 LYS 115
-162 ILE 96 THR 113
-163 ILE 96 ILE 114
-164 ILE 96 LYS 115
-165 LEU 97 ILE 112
-166 LEU 97 THR 113
-167 HIS 98 LYS 111
-168 HIS 98 ILE 112
-169 HIS 98 THR 113
-170 VAL 99 GLN 110
-171 VAL 99 LYS 111
-172 SER 100 GLU 109
-173 SER 100 GLN 110
-174 ALA 101 LYS 108
-175 ALA 101 GLU 109
-176 LYS 102 LYS 104
-177 LYS 102 SER 106
-178 LYS 102 GLY 107
-179 LYS 102 LYS 108
-180 ASP 103 ASN 105
-181 ASP 103 SER 106
-182 LYS 104 SER 106
-183 ASN 105 GLY 107
-184 SER 106 LYS 108
-185 ILE 114 ALA 116
-186 LYS 115 SER 117
-187 ALA 116 SER 118
-188 LEU 120 GLU 122
-189 LEU 120 ASP 123
-190 LEU 120 GLU 124
-191 ASN 121 ASP 123
-192 ASN 121 GLU 124
-193 ASN 121 ILE 125
-194 GLU 122 GLU 124
-195 GLU 122 ILE 125
-196 GLU 122 GLN 126
-197 ASP 123 ILE 125
-198 ASP 123 GLN 126
-199 ASP 123 LYS 127
-200 GLU 124 GLN 126
-201 GLU 124 LYS 127
-202 ILE 125 LYS 127
-203 ILE 125 MET 128
-204 GLN 126 MET 128
-205 GLN 126 VAL 129
-206 GLN 126 ARG 130
-207 LYS 127 VAL 129
-208 LYS 127 ARG 130
-209 LYS 127 ASP 131
-210 MET 128 ARG 130
-211 MET 128 ASP 131
-212 VAL 129 ASP 131
-213 VAL 129 ALA 132
-214 ARG 130 ALA 132
-215 ARG 130 GLU 133
-216 ASP 131 GLU 133
-217 ASP 131 ALA 134
-218 ASP 131 ASN 135
-219 ALA 132 ALA 134
-220 ALA 132 ASN 135
-221 GLU 133 ASN 135
-222 ALA 134 ALA 136
-223 ASN 135 GLU 137
-224 ASN 135 ALA 138
-225 ALA 136 ALA 138
-226 ALA 136 ASP 139
-227 GLU 137 ASP 139
-228 GLU 137 ARG 140
-229 GLU 137 LYS 141
-230 ALA 138 ARG 140
-231 ALA 138 LYS 141
-232 ALA 138 PHE 142
-233 ASP 139 LYS 141
-234 ASP 139 PHE 142
-235 ASP 139 GLU 143
-236 ARG 140 PHE 142
-237 ARG 140 GLU 143
-238 LYS 141 GLU 143
-239 LYS 141 GLU 144
-240 PHE 142 GLU 144
-241 PHE 142 LEU 145
-242 GLU 143 LEU 145
-243 GLU 143 VAL 146
-244 GLU 144 VAL 146
-245 GLU 144 GLN 147
-246 LEU 145 GLN 147
-247 LEU 145 THR 148
-248 LEU 145 ARG 149
-249 VAL 146 THR 148
-250 VAL 146 ARG 149
-251 VAL 146 ASN 150
-252 GLN 147 ARG 149
-253 GLN 147 ASN 150
-254 THR 148 ASN 150
-255 THR 148 GLN 151
-256 ARG 149 GLN 151
-257 ARG 149 GLY 152
-258 ASN 150 GLY 152
-259 ASN 150 ASP 153
-260 GLN 151 ASP 153
-261 GLN 151 HIS 154
-262 GLN 151 LEU 155
-263 GLY 152 HIS 154
-264 GLY 152 LEU 155
-265 GLY 152 LEU 156
-266 ASP 153 LEU 155
-267 ASP 153 LEU 156
-268 ASP 153 HIS 157
-269 HIS 154 LEU 156
-270 HIS 154 HIS 157
-271 HIS 154 SER 158
-272 LEU 155 HIS 157
-273 LEU 155 SER 158
-274 LEU 155 THR 159
-275 LEU 156 SER 158
-276 LEU 156 THR 159
-277 HIS 157 THR 159
-278 HIS 157 ARG 160
-279 SER 158 ARG 160
-280 SER 158 LYS 161
-281 SER 158 GLN 162
-282 THR 159 LYS 161
-283 THR 159 GLN 162
-284 ARG 160 GLN 162
-285 ARG 160 VAL 163
-286 LYS 161 VAL 163
-287 LYS 161 GLU 164
-288 GLN 162 GLU 164
-289 GLN 162 GLU 165
-290 VAL 163 GLU 165
-291 VAL 163 ALA 166
-292 GLU 164 ALA 166
-293 GLU 165 GLY 167
-294 ALA 166 ASP 168
-295 ALA 166 LYS 169
-296 GLY 167 LYS 169
-297 ASP 168 LEU 170
-298 LEU 170 ALA 172
-299 LEU 170 ASP 174
-300 PRO 171 ASP 173
-301 PRO 171 ASP 174
-302 PRO 171 LYS 175
-303 ALA 172 ASP 174
-304 ALA 172 LYS 175
-305 ASP 173 LYS 175
-306 ASP 173 THR 176
-307 ASP 174 THR 176
-308 ASP 174 ALA 177
-309 LYS 175 ALA 177
-310 LYS 175 ILE 178
-311 THR 176 ILE 178
-312 THR 176 GLU 179
-313 ALA 177 GLU 179
-314 ALA 177 SER 180
-315 ALA 177 ALA 181
-316 ILE 178 SER 180
-317 ILE 178 ALA 181
-318 ILE 178 LEU 182
-319 GLU 179 ALA 181
-320 GLU 179 LEU 182
-321 SER 180 LEU 182
-322 SER 180 THR 183
-323 ALA 181 THR 183
-324 ALA 181 ALA 184
-325 LEU 182 ALA 184
-326 LEU 182 LEU 185
-327 THR 183 LEU 185
-328 THR 183 GLU 186
-329 THR 183 THR 187
-330 ALA 184 GLU 186
-331 ALA 184 THR 187
-332 ALA 184 ALA 188
-333 LEU 185 THR 187
-334 LEU 185 ALA 188
-335 GLU 186 ALA 188
-336 GLU 186 LEU 189
-337 THR 187 LEU 189
-338 THR 187 LYS 190
-339 ALA 188 LYS 190
-340 LEU 189 GLY 191
-341 GLY 191 ASP 193
-342 GLU 192 LYS 194
-343 ASP 193 ALA 195
-344 ASP 193 ALA 196
-345 LYS 194 ALA 196
-346 LYS 194 ILE 197
-347 LYS 194 GLU 198
-348 ALA 195 ILE 197
-349 ALA 195 GLU 198
-350 ALA 195 ALA 199
-351 ALA 196 GLU 198
-352 ALA 196 ALA 199
-353 ALA 196 LYS 200
-354 ILE 197 ALA 199
-355 ILE 197 LYS 200
-356 ILE 197 MET 201
-357 GLU 198 LYS 200
-358 GLU 198 MET 201
-359 ALA 199 MET 201
-360 ALA 199 GLN 202
-361 LYS 200 GLN 202
-362 LYS 200 GLU 203
-363 MET 201 GLU 203
-364 MET 201 LEU 204
-365 MET 201 ALA 205
-366 GLN 202 LEU 204
-367 GLN 202 ALA 205
-368 GLN 202 GLN 206
-369 GLU 203 ALA 205
-370 GLU 203 GLN 206
-371 LEU 204 GLN 206
-372 LEU 204 VAL 207
-373 ALA 205 VAL 207
-374 GLN 206 SER 208
-375 VAL 207 GLN 209
-376 SER 208 LYS 210
-377 SER 208 LEU 211
-378 GLN 209 LEU 211
-379 GLN 209 MET 212
-380 LYS 210 MET 212
-381 LYS 210 GLU 213
-382 LYS 210 ILE 214
-383 LEU 211 GLU 213
-384 LEU 211 ILE 214
-385 LEU 211 ALA 215
-386 MET 212 ILE 214
-387 MET 212 ALA 215
-388 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -212.665785458892
- VDW energy between peptide-group centers: -388.145777946848
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.49898
- 2 VAL 7 ASN 28 -0.57689
- 3 VAL 7 THR 29 -0.60303
- 4 PRO 9 LYS 27 -0.36949
- 5 LEU 10 ALA 26 -0.41754
- 6 LEU 10 GLN 55 -0.49662
- 7 LEU 10 GLY 56 -0.30262
- 8 SER 11 ILE 25 -0.72019
- 9 SER 11 GLN 55 -0.85988
- 10 LEU 12 THR 23 -0.48941
- 11 LEU 12 LEU 24 -0.39637
- 12 LEU 12 LEU 54 -0.66540
- 13 GLY 13 MET 21 -0.35105
- 14 GLY 13 THR 22 -0.44816
- 15 GLY 13 VAL 53 -0.56451
- 16 ILE 14 MET 21 -0.44056
- 17 GLU 15 GLY 19 -0.45562
- 18 GLU 15 VAL 20 -0.83142
- 19 THR 16 GLY 18 -1.24605
- 20 GLY 19 ARG 60 -0.63840
- 21 VAL 20 LYS 59 -0.45205
- 22 VAL 20 ARG 60 -0.57117
- 23 ALA 26 ASN 28 -0.52067
- 24 PRO 32 ILE 91 -0.36261
- 25 THR 33 ASP 90 -0.48159
- 26 LYS 34 THR 88 -0.31713
- 27 LYS 34 PHE 89 -0.45229
- 28 HIS 35 THR 88 -0.44021
- 29 SER 36 VAL 87 -0.39353
- 30 PHE 39 ARG 219 -0.76395
- 31 SER 40 LEU 220 -0.33889
- 32 THR 41 ARG 80 -0.30311
- 33 THR 41 LEU 220 -0.34171
- 34 GLU 43 ASN 45 -0.74432
- 35 GLU 43 PRO 79 -0.67308
- 36 ASP 44 ALA 78 -0.31257
- 37 SER 47 ASP 73 -0.32924
- 38 SER 47 GLY 74 -0.36047
- 39 ALA 48 LEU 72 -0.47001
- 40 VAL 49 THR 223 -0.82069
- 41 SER 50 PHE 70 -0.79358
- 42 ILE 51 GLN 69 -1.02432
- 43 HIS 52 GLY 68 -0.64041
- 44 VAL 53 SER 66 -0.85242
- 45 LEU 54 ASN 64 -0.32726
- 46 LEU 54 LYS 65 -0.53526
- 47 GLN 55 ASN 64 -0.31766
- 48 ARG 60 ALA 62 -0.94816
- 49 ALA 61 ASP 63 -0.89963
- 50 ILE 85 ALA 101 -0.44202
- 51 ILE 85 LYS 102 -0.30145
- 52 GLU 86 ALA 101 -0.32975
- 53 PHE 89 HIS 98 -0.41225
- 54 ASP 90 LEU 97 -0.60167
- 55 ILE 91 GLY 95 -0.45043
- 56 ILE 91 ILE 96 -0.45002
- 57 ASP 92 ASP 94 -0.85629
- 58 GLY 95 LYS 115 -0.30157
- 59 ILE 96 ILE 114 -0.34563
- 60 LEU 97 THR 113 -0.60539
- 61 HIS 98 ILE 112 -0.61135
- 62 VAL 99 LYS 111 -0.48580
- 63 SER 100 GLU 109 -0.38665
- 64 SER 100 GLN 110 -0.57513
- 65 ALA 101 LYS 108 -0.31355
- 66 ALA 101 GLU 109 -0.30617
- 67 LYS 102 GLY 107 -0.45215
- 68 ASP 103 ASN 105 -0.73951
- 69 LYS 115 SER 117 -0.89912
- 70 LEU 120 GLU 124 -0.44764
- 71 ASN 121 ASP 123 -1.11365
- 72 ASN 121 GLU 124 -0.72744
- 73 GLU 122 GLU 124 -1.82178
- 74 GLU 122 ILE 125 -0.61195
- 75 ASP 123 ILE 125 -1.04707
- 76 ASP 123 GLN 126 -0.48410
- 77 GLU 124 GLN 126 -1.44454
- 78 GLU 124 LYS 127 -0.69390
- 79 ILE 125 LYS 127 -1.64085
- 80 ILE 125 MET 128 -0.41725
- 81 GLN 126 MET 128 -1.24607
- 82 GLN 126 VAL 129 -0.64209
- 83 LYS 127 VAL 129 -1.35921
- 84 LYS 127 ARG 130 -0.44665
- 85 MET 128 ARG 130 -0.70136
- 86 MET 128 ASP 131 -0.39390
- 87 VAL 129 ASP 131 -1.06264
- 88 ARG 130 ALA 132 -0.51805
- 89 ASP 131 GLU 133 -1.24149
- 90 ASP 131 ALA 134 -0.43118
- 91 ALA 132 ALA 134 -0.89594
- 92 ALA 132 ASN 135 -0.66813
- 93 GLU 133 ASN 135 -1.76403
- 94 ASN 135 GLU 137 -1.15487
- 95 ASN 135 ALA 138 -0.48790
- 96 ALA 136 ALA 138 -1.06134
- 97 ALA 136 ASP 139 -0.52554
- 98 GLU 137 ASP 139 -1.87488
- 99 GLU 137 ARG 140 -0.61570
-100 ALA 138 ARG 140 -1.17938
-101 ALA 138 LYS 141 -0.60027
-102 ASP 139 LYS 141 -1.19959
-103 ASP 139 PHE 142 -0.40138
-104 ARG 140 PHE 142 -0.75052
-105 ARG 140 GLU 143 -0.48342
-106 LYS 141 GLU 143 -1.42766
-107 LYS 141 GLU 144 -0.40984
-108 PHE 142 GLU 144 -0.86139
-109 PHE 142 LEU 145 -0.37405
-110 GLU 143 LEU 145 -1.52834
-111 GLU 143 VAL 146 -0.42142
-112 GLU 144 VAL 146 -0.74403
-113 GLU 144 GLN 147 -0.35937
-114 LEU 145 GLN 147 -1.07900
-115 LEU 145 THR 148 -0.35898
-116 VAL 146 THR 148 -0.68517
-117 VAL 146 ARG 149 -0.43426
-118 GLN 147 ARG 149 -1.15195
-119 GLN 147 ASN 150 -0.43728
-120 THR 148 ASN 150 -0.90437
-121 THR 148 GLN 151 -0.33526
-122 ARG 149 GLN 151 -1.59030
-123 ARG 149 GLY 152 -0.49094
-124 ASN 150 GLY 152 -0.98093
-125 ASN 150 ASP 153 -0.33801
-126 GLN 151 ASP 153 -1.08000
-127 GLN 151 HIS 154 -0.56600
-128 GLY 152 HIS 154 -1.82357
-129 GLY 152 LEU 155 -0.83374
-130 ASP 153 LEU 155 -1.39439
-131 ASP 153 LEU 156 -0.65032
-132 HIS 154 LEU 156 -1.16085
-133 HIS 154 HIS 157 -0.57352
-134 LEU 155 HIS 157 -0.99857
-135 LEU 155 SER 158 -0.45628
-136 LEU 156 SER 158 -0.85759
-137 LEU 156 THR 159 -0.47560
-138 HIS 157 THR 159 -0.91204
-139 SER 158 ARG 160 -0.53159
-140 SER 158 LYS 161 -0.37392
-141 THR 159 LYS 161 -1.29132
-142 THR 159 GLN 162 -0.35699
-143 ARG 160 GLN 162 -0.56861
-144 LYS 161 VAL 163 -1.48943
-145 LYS 161 GLU 164 -0.45867
-146 GLN 162 GLU 164 -0.86211
-147 GLN 162 GLU 165 -0.35761
-148 VAL 163 GLU 165 -1.19694
-149 VAL 163 ALA 166 -0.42957
-150 GLU 164 ALA 166 -1.25319
-151 ALA 166 ASP 168 -0.99577
-152 ALA 166 LYS 169 -0.48664
-153 GLY 167 LYS 169 -0.68735
-154 PRO 171 ASP 173 -1.18432
-155 PRO 171 ASP 174 -0.61228
-156 ALA 172 ASP 174 -1.29743
-157 ALA 172 LYS 175 -0.46000
-158 ASP 173 LYS 175 -0.88188
-159 ASP 174 THR 176 -0.82017
-160 ASP 174 ALA 177 -0.33288
-161 LYS 175 ALA 177 -0.89953
-162 LYS 175 ILE 178 -0.43459
-163 THR 176 ILE 178 -1.02084
-164 THR 176 GLU 179 -0.37779
-165 ALA 177 GLU 179 -0.96747
-166 ALA 177 SER 180 -0.49885
-167 ILE 178 SER 180 -1.31105
-168 ILE 178 ALA 181 -0.59378
-169 GLU 179 ALA 181 -1.09479
-170 GLU 179 LEU 182 -0.44801
-171 SER 180 LEU 182 -1.10696
-172 SER 180 THR 183 -0.44173
-173 ALA 181 THR 183 -1.07850
-174 ALA 181 ALA 184 -0.47501
-175 LEU 182 ALA 184 -1.13177
-176 LEU 182 LEU 185 -0.47733
-177 THR 183 LEU 185 -1.10545
-178 THR 183 GLU 186 -0.44104
-179 ALA 184 GLU 186 -1.14789
-180 ALA 184 THR 187 -0.60382
-181 LEU 185 THR 187 -1.40858
-182 LEU 185 ALA 188 -0.59415
-183 GLU 186 ALA 188 -1.11986
-184 GLU 186 LEU 189 -0.37697
-185 THR 187 LEU 189 -1.07966
-186 ALA 188 LYS 190 -0.69343
-187 ASP 193 ALA 195 -1.00020
-188 ASP 193 ALA 196 -0.39774
-189 LYS 194 ALA 196 -1.15484
-190 LYS 194 ILE 197 -0.59956
-191 ALA 195 ILE 197 -1.37506
-192 ALA 195 GLU 198 -0.81995
-193 ALA 196 GLU 198 -1.38167
-194 ALA 196 ALA 199 -0.49597
-195 ILE 197 ALA 199 -0.90925
-196 ILE 197 LYS 200 -0.48381
-197 GLU 198 LYS 200 -1.19131
-198 GLU 198 MET 201 -0.40389
-199 ALA 199 MET 201 -0.88860
-200 ALA 199 GLN 202 -0.39188
-201 LYS 200 GLN 202 -1.51596
-202 LYS 200 GLU 203 -0.52012
-203 MET 201 GLU 203 -1.17752
-204 MET 201 LEU 204 -0.56176
-205 GLN 202 LEU 204 -1.65038
-206 GLN 202 ALA 205 -0.82202
-207 GLU 203 ALA 205 -1.45586
-208 GLU 203 GLN 206 -0.39858
-209 LEU 204 GLN 206 -0.88119
-210 LEU 204 VAL 207 -0.34274
-211 ALA 205 VAL 207 -0.63540
-212 SER 208 LYS 210 -0.98205
-213 SER 208 LEU 211 -0.41003
-214 GLN 209 LEU 211 -0.89104
-215 GLN 209 MET 212 -0.37512
-216 LYS 210 MET 212 -1.22468
-217 LYS 210 GLU 213 -0.52322
-218 LEU 211 GLU 213 -1.38116
-219 LEU 211 ILE 214 -0.76498
-220 MET 212 ILE 214 -1.36108
-221 MET 212 ALA 215 -0.61852
-222 GLU 213 ALA 215 -0.99244
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.49898
- 2 VAL 7 THR 29 -0.60303
- 3 PRO 9 LYS 27 -0.36949
- 4 LEU 10 ALA 26 -0.41754
- 5 LEU 10 GLY 56 -0.30262
- 6 SER 11 ILE 25 -0.72019
- 7 SER 11 GLN 55 -0.85988
- 8 LEU 12 THR 23 -0.48941
- 9 LEU 12 LEU 54 -0.66540
- 10 GLY 13 THR 22 -0.44816
- 11 GLY 13 VAL 53 -0.56451
- 12 ILE 14 MET 21 -0.44056
- 13 GLU 15 VAL 20 -0.83142
- 14 THR 16 GLY 18 -1.24605
- 15 GLY 19 ARG 60 -0.63840
- 16 VAL 20 LYS 59 -0.45205
- 17 ALA 26 ASN 28 -0.52067
- 18 PRO 32 ILE 91 -0.36261
- 19 THR 33 ASP 90 -0.48159
- 20 LYS 34 PHE 89 -0.45229
- 21 HIS 35 THR 88 -0.44021
- 22 SER 36 VAL 87 -0.39353
- 23 PHE 39 ARG 219 -0.76395
- 24 THR 41 ARG 80 -0.30311
- 25 THR 41 LEU 220 -0.34171
- 26 GLU 43 ASN 45 -0.74432
- 27 GLU 43 PRO 79 -0.67308
- 28 ASP 44 ALA 78 -0.31257
- 29 SER 47 GLY 74 -0.36047
- 30 ALA 48 LEU 72 -0.47001
- 31 VAL 49 THR 223 -0.82069
- 32 SER 50 PHE 70 -0.79358
- 33 ILE 51 GLN 69 -1.02432
- 34 HIS 52 GLY 68 -0.64041
- 35 VAL 53 SER 66 -0.85242
- 36 LEU 54 LYS 65 -0.53526
- 37 GLN 55 ASN 64 -0.31766
- 38 ARG 60 ALA 62 -0.94816
- 39 ALA 61 ASP 63 -0.89963
- 40 ILE 85 ALA 101 -0.44202
- 41 PHE 89 HIS 98 -0.41225
- 42 ASP 90 LEU 97 -0.60167
- 43 ILE 91 GLY 95 -0.45043
- 44 ASP 92 ASP 94 -0.85629
- 45 GLY 95 LYS 115 -0.30157
- 46 ILE 96 ILE 114 -0.34563
- 47 LEU 97 THR 113 -0.60539
- 48 HIS 98 ILE 112 -0.61135
- 49 VAL 99 LYS 111 -0.48580
- 50 SER 100 GLN 110 -0.57513
- 51 ALA 101 LYS 108 -0.31355
- 52 LYS 102 GLY 107 -0.45215
- 53 ASP 103 ASN 105 -0.73951
- 54 LYS 115 SER 117 -0.89912
- 55 LEU 120 GLU 124 -0.44764
- 56 ASN 121 ASP 123 -1.11365
- 57 ASN 121 GLU 124 -0.72744
- 58 GLU 122 GLU 124 -1.82178
- 59 GLU 122 ILE 125 -0.61195
- 60 ASP 123 ILE 125 -1.04707
- 61 ASP 123 GLN 126 -0.48410
- 62 GLU 124 GLN 126 -1.44454
- 63 GLU 124 LYS 127 -0.69390
- 64 ILE 125 LYS 127 -1.64085
- 65 ILE 125 MET 128 -0.41725
- 66 GLN 126 MET 128 -1.24607
- 67 GLN 126 VAL 129 -0.64209
- 68 LYS 127 VAL 129 -1.35921
- 69 LYS 127 ARG 130 -0.44665
- 70 MET 128 ARG 130 -0.70136
- 71 MET 128 ASP 131 -0.39390
- 72 VAL 129 ASP 131 -1.06264
- 73 ARG 130 ALA 132 -0.51805
- 74 ASP 131 GLU 133 -1.24149
- 75 ASP 131 ALA 134 -0.43118
- 76 ALA 132 ALA 134 -0.89594
- 77 ALA 132 ASN 135 -0.66813
- 78 GLU 133 ASN 135 -1.76403
- 79 ASN 135 GLU 137 -1.15487
- 80 ASN 135 ALA 138 -0.48790
- 81 ALA 136 ALA 138 -1.06134
- 82 ALA 136 ASP 139 -0.52554
- 83 GLU 137 ASP 139 -1.87488
- 84 GLU 137 ARG 140 -0.61570
- 85 ALA 138 ARG 140 -1.17938
- 86 ALA 138 LYS 141 -0.60027
- 87 ASP 139 LYS 141 -1.19959
- 88 ASP 139 PHE 142 -0.40138
- 89 ARG 140 PHE 142 -0.75052
- 90 ARG 140 GLU 143 -0.48342
- 91 LYS 141 GLU 143 -1.42766
- 92 LYS 141 GLU 144 -0.40984
- 93 PHE 142 GLU 144 -0.86139
- 94 PHE 142 LEU 145 -0.37405
- 95 GLU 143 LEU 145 -1.52834
- 96 GLU 143 VAL 146 -0.42142
- 97 GLU 144 VAL 146 -0.74403
- 98 GLU 144 GLN 147 -0.35937
- 99 LEU 145 GLN 147 -1.07900
-100 LEU 145 THR 148 -0.35898
-101 VAL 146 THR 148 -0.68517
-102 VAL 146 ARG 149 -0.43426
-103 GLN 147 ARG 149 -1.15195
-104 GLN 147 ASN 150 -0.43728
-105 THR 148 ASN 150 -0.90437
-106 THR 148 GLN 151 -0.33526
-107 ARG 149 GLN 151 -1.59030
-108 ARG 149 GLY 152 -0.49094
-109 ASN 150 GLY 152 -0.98093
-110 ASN 150 ASP 153 -0.33801
-111 GLN 151 ASP 153 -1.08000
-112 GLN 151 HIS 154 -0.56600
-113 GLY 152 HIS 154 -1.82357
-114 GLY 152 LEU 155 -0.83374
-115 ASP 153 LEU 155 -1.39439
-116 ASP 153 LEU 156 -0.65032
-117 HIS 154 LEU 156 -1.16085
-118 HIS 154 HIS 157 -0.57352
-119 LEU 155 HIS 157 -0.99857
-120 LEU 155 SER 158 -0.45628
-121 LEU 156 SER 158 -0.85759
-122 LEU 156 THR 159 -0.47560
-123 HIS 157 THR 159 -0.91204
-124 SER 158 ARG 160 -0.53159
-125 SER 158 LYS 161 -0.37392
-126 THR 159 LYS 161 -1.29132
-127 THR 159 GLN 162 -0.35699
-128 ARG 160 GLN 162 -0.56861
-129 LYS 161 VAL 163 -1.48943
-130 LYS 161 GLU 164 -0.45867
-131 GLN 162 GLU 164 -0.86211
-132 GLN 162 GLU 165 -0.35761
-133 VAL 163 GLU 165 -1.19694
-134 VAL 163 ALA 166 -0.42957
-135 GLU 164 ALA 166 -1.25319
-136 ALA 166 ASP 168 -0.99577
-137 ALA 166 LYS 169 -0.48664
-138 GLY 167 LYS 169 -0.68735
-139 PRO 171 ASP 173 -1.18432
-140 PRO 171 ASP 174 -0.61228
-141 ALA 172 ASP 174 -1.29743
-142 ALA 172 LYS 175 -0.46000
-143 ASP 173 LYS 175 -0.88188
-144 ASP 174 THR 176 -0.82017
-145 ASP 174 ALA 177 -0.33288
-146 LYS 175 ALA 177 -0.89953
-147 LYS 175 ILE 178 -0.43459
-148 THR 176 ILE 178 -1.02084
-149 THR 176 GLU 179 -0.37779
-150 ALA 177 GLU 179 -0.96747
-151 ALA 177 SER 180 -0.49885
-152 ILE 178 SER 180 -1.31105
-153 ILE 178 ALA 181 -0.59378
-154 GLU 179 ALA 181 -1.09479
-155 GLU 179 LEU 182 -0.44801
-156 SER 180 LEU 182 -1.10696
-157 SER 180 THR 183 -0.44173
-158 ALA 181 THR 183 -1.07850
-159 ALA 181 ALA 184 -0.47501
-160 LEU 182 ALA 184 -1.13177
-161 LEU 182 LEU 185 -0.47733
-162 THR 183 LEU 185 -1.10545
-163 THR 183 GLU 186 -0.44104
-164 ALA 184 GLU 186 -1.14789
-165 ALA 184 THR 187 -0.60382
-166 LEU 185 THR 187 -1.40858
-167 LEU 185 ALA 188 -0.59415
-168 GLU 186 ALA 188 -1.11986
-169 GLU 186 LEU 189 -0.37697
-170 THR 187 LEU 189 -1.07966
-171 ALA 188 LYS 190 -0.69343
-172 ASP 193 ALA 195 -1.00020
-173 ASP 193 ALA 196 -0.39774
-174 LYS 194 ALA 196 -1.15484
-175 LYS 194 ILE 197 -0.59956
-176 ALA 195 ILE 197 -1.37506
-177 ALA 195 GLU 198 -0.81995
-178 ALA 196 GLU 198 -1.38167
-179 ALA 196 ALA 199 -0.49597
-180 ILE 197 ALA 199 -0.90925
-181 ILE 197 LYS 200 -0.48381
-182 GLU 198 LYS 200 -1.19131
-183 GLU 198 MET 201 -0.40389
-184 ALA 199 MET 201 -0.88860
-185 ALA 199 GLN 202 -0.39188
-186 LYS 200 GLN 202 -1.51596
-187 LYS 200 GLU 203 -0.52012
-188 MET 201 GLU 203 -1.17752
-189 MET 201 LEU 204 -0.56176
-190 GLN 202 LEU 204 -1.65038
-191 GLN 202 ALA 205 -0.82202
-192 GLU 203 ALA 205 -1.45586
-193 GLU 203 GLN 206 -0.39858
-194 LEU 204 GLN 206 -0.88119
-195 LEU 204 VAL 207 -0.34274
-196 ALA 205 VAL 207 -0.63540
-197 SER 208 LYS 210 -0.98205
-198 SER 208 LEU 211 -0.41003
-199 GLN 209 LEU 211 -0.89104
-200 GLN 209 MET 212 -0.37512
-201 LYS 210 MET 212 -1.22468
-202 LYS 210 GLU 213 -0.52322
-203 LEU 211 GLU 213 -1.38116
-204 LEU 211 ILE 214 -0.76498
-205 MET 212 ILE 214 -1.36108
-206 MET 212 ALA 215 -0.61852
-207 GLU 213 ALA 215 -0.99244
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 173 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 94 100 115 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 95 101 116 110
- helix 122 133
- helix 136 161
- helix 174 191
- helix 194 209
- helix 210 216
- roznica 0.384169123280775 1
- roznica 0.384079829882683 1
- roznica 0.383975370830575 1
- roznica 0.383856075471887 1
- roznica 0.383722298548635 1
- roznica 0.383574417578229 1
- roznica 0.383412830248267 1
- roznica 0.383237951861743 1
- roznica 0.383050212947196 1
- roznica 0.382850056807313 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 VAL 20 LYS 59
- 54 VAL 20 ARG 60
- 55 THR 23 ILE 25
- 56 ALA 26 ASN 28
- 57 LYS 27 THR 29
- 58 THR 30 PRO 32
- 59 ILE 31 ILE 91
- 60 ILE 31 ASP 92
- 61 PRO 32 ASP 90
- 62 PRO 32 ILE 91
- 63 THR 33 PHE 89
- 64 THR 33 ASP 90
- 65 LYS 34 THR 88
- 66 LYS 34 PHE 89
- 67 HIS 35 VAL 87
- 68 HIS 35 THR 88
- 69 SER 36 GLU 86
- 70 SER 36 VAL 87
- 71 GLN 37 GLU 86
- 72 VAL 38 GLN 84
- 73 VAL 38 ASN 218
- 74 PHE 39 PRO 83
- 75 PHE 39 GLN 84
- 76 PHE 39 ASN 218
- 77 PHE 39 ARG 219
- 78 PHE 39 LEU 220
- 79 SER 40 ALA 42
- 80 SER 40 ARG 80
- 81 SER 40 GLY 81
- 82 SER 40 MET 82
- 83 SER 40 PRO 83
- 84 SER 40 ARG 219
- 85 SER 40 LEU 220
- 86 THR 41 ARG 80
- 87 THR 41 LEU 220
- 88 THR 41 LEU 221
- 89 ALA 42 ARG 80
- 90 GLU 43 ASN 45
- 91 GLU 43 PRO 79
- 92 ASP 44 GLN 46
- 93 ASP 44 PRO 77
- 94 ASP 44 ALA 78
- 95 ASP 44 PRO 79
- 96 ASN 45 SER 47
- 97 ASN 45 PRO 77
- 98 GLN 46 ALA 48
- 99 SER 47 ASP 73
-100 SER 47 GLY 74
-101 ALA 48 ASN 71
-102 ALA 48 LEU 72
-103 ALA 48 ASP 73
-104 ALA 48 THR 223
-105 VAL 49 PHE 70
-106 VAL 49 ASN 71
-107 VAL 49 LEU 222
-108 VAL 49 THR 223
-109 SER 50 GLN 69
-110 SER 50 PHE 70
-111 ILE 51 GLY 68
-112 ILE 51 GLN 69
-113 ILE 51 PHE 70
-114 HIS 52 SER 66
-115 HIS 52 LEU 67
-116 HIS 52 GLY 68
-117 HIS 52 GLN 69
-118 VAL 53 LYS 65
-119 VAL 53 SER 66
-120 VAL 53 LEU 67
-121 LEU 54 ASN 64
-122 LEU 54 LYS 65
-123 LEU 54 SER 66
-124 GLN 55 ASN 64
-125 GLY 56 ARG 58
-126 GLU 57 LYS 59
-127 ARG 58 ARG 60
-128 LYS 59 ALA 61
-129 ARG 60 ALA 62
-130 ARG 60 ASP 63
-131 ALA 61 ASP 63
-132 ALA 62 ASN 64
-133 LYS 65 LEU 67
-134 SER 66 GLY 68
-135 ILE 75 PRO 77
-136 PRO 79 GLY 81
-137 ARG 80 MET 82
-138 GLY 81 PRO 83
-139 ILE 85 ALA 101
-140 ILE 85 LYS 102
-141 GLU 86 SER 100
-142 GLU 86 ALA 101
-143 VAL 87 VAL 99
-144 VAL 87 SER 100
-145 THR 88 HIS 98
-146 THR 88 VAL 99
-147 PHE 89 LEU 97
-148 PHE 89 HIS 98
-149 ASP 90 ILE 96
-150 ASP 90 LEU 97
-151 ILE 91 ALA 93
-152 ILE 91 ASP 94
-153 ILE 91 GLY 95
-154 ILE 91 ILE 96
-155 ILE 91 LEU 97
-156 ASP 92 ASP 94
-157 ASP 92 GLY 95
-158 ALA 93 GLY 95
-159 ASP 94 ILE 96
-160 GLY 95 LYS 115
-161 ILE 96 THR 113
-162 ILE 96 ILE 114
-163 ILE 96 LYS 115
-164 LEU 97 ILE 112
-165 LEU 97 THR 113
-166 HIS 98 LYS 111
-167 HIS 98 ILE 112
-168 HIS 98 THR 113
-169 VAL 99 GLN 110
-170 VAL 99 LYS 111
-171 SER 100 GLU 109
-172 SER 100 GLN 110
-173 ALA 101 LYS 108
-174 ALA 101 GLU 109
-175 LYS 102 LYS 104
-176 LYS 102 SER 106
-177 LYS 102 GLY 107
-178 LYS 102 LYS 108
-179 ASP 103 ASN 105
-180 ASP 103 SER 106
-181 LYS 104 SER 106
-182 ASN 105 GLY 107
-183 ILE 114 ALA 116
-184 LYS 115 SER 117
-185 ALA 116 SER 118
-186 LEU 120 GLU 122
-187 LEU 120 ASP 123
-188 LEU 120 GLU 124
-189 ASN 121 ASP 123
-190 ASN 121 GLU 124
-191 ASN 121 ILE 125
-192 GLU 122 GLU 124
-193 GLU 122 ILE 125
-194 GLU 122 GLN 126
-195 ASP 123 ILE 125
-196 ASP 123 GLN 126
-197 ASP 123 LYS 127
-198 GLU 124 GLN 126
-199 GLU 124 LYS 127
-200 ILE 125 LYS 127
-201 ILE 125 MET 128
-202 GLN 126 MET 128
-203 GLN 126 VAL 129
-204 GLN 126 ARG 130
-205 LYS 127 VAL 129
-206 LYS 127 ARG 130
-207 LYS 127 ASP 131
-208 MET 128 ARG 130
-209 MET 128 ASP 131
-210 VAL 129 ASP 131
-211 VAL 129 ALA 132
-212 ARG 130 ALA 132
-213 ARG 130 GLU 133
-214 ASP 131 GLU 133
-215 ASP 131 ALA 134
-216 ASP 131 ASN 135
-217 ALA 132 ALA 134
-218 ALA 132 ASN 135
-219 GLU 133 ASN 135
-220 ALA 134 ALA 136
-221 ASN 135 GLU 137
-222 ASN 135 ALA 138
-223 ALA 136 ALA 138
-224 ALA 136 ASP 139
-225 GLU 137 ASP 139
-226 GLU 137 ARG 140
-227 GLU 137 LYS 141
-228 ALA 138 ARG 140
-229 ALA 138 LYS 141
-230 ALA 138 PHE 142
-231 ASP 139 LYS 141
-232 ASP 139 PHE 142
-233 ASP 139 GLU 143
-234 ARG 140 PHE 142
-235 ARG 140 GLU 143
-236 LYS 141 GLU 143
-237 LYS 141 GLU 144
-238 PHE 142 GLU 144
-239 PHE 142 LEU 145
-240 GLU 143 LEU 145
-241 GLU 143 VAL 146
-242 GLU 144 VAL 146
-243 GLU 144 GLN 147
-244 LEU 145 GLN 147
-245 LEU 145 THR 148
-246 LEU 145 ARG 149
-247 VAL 146 THR 148
-248 VAL 146 ARG 149
-249 VAL 146 ASN 150
-250 GLN 147 ARG 149
-251 GLN 147 ASN 150
-252 THR 148 ASN 150
-253 THR 148 GLN 151
-254 ARG 149 GLN 151
-255 ARG 149 GLY 152
-256 ASN 150 GLY 152
-257 ASN 150 ASP 153
-258 GLN 151 ASP 153
-259 GLN 151 HIS 154
-260 GLN 151 LEU 155
-261 GLY 152 HIS 154
-262 GLY 152 LEU 155
-263 GLY 152 LEU 156
-264 ASP 153 LEU 155
-265 ASP 153 LEU 156
-266 ASP 153 HIS 157
-267 HIS 154 LEU 156
-268 HIS 154 HIS 157
-269 HIS 154 SER 158
-270 LEU 155 HIS 157
-271 LEU 155 SER 158
-272 LEU 155 THR 159
-273 LEU 156 SER 158
-274 LEU 156 THR 159
-275 HIS 157 THR 159
-276 HIS 157 ARG 160
-277 SER 158 ARG 160
-278 SER 158 LYS 161
-279 SER 158 GLN 162
-280 THR 159 LYS 161
-281 THR 159 GLN 162
-282 ARG 160 GLN 162
-283 ARG 160 VAL 163
-284 LYS 161 VAL 163
-285 LYS 161 GLU 164
-286 GLN 162 GLU 164
-287 GLN 162 GLU 165
-288 VAL 163 GLU 165
-289 VAL 163 ALA 166
-290 GLU 164 ALA 166
-291 GLU 165 GLY 167
-292 ALA 166 ASP 168
-293 ALA 166 LYS 169
-294 GLY 167 LYS 169
-295 ASP 168 LEU 170
-296 LEU 170 ALA 172
-297 LEU 170 ASP 174
-298 PRO 171 ASP 173
-299 PRO 171 ASP 174
-300 PRO 171 LYS 175
-301 ALA 172 ASP 174
-302 ALA 172 LYS 175
-303 ASP 173 LYS 175
-304 ASP 173 THR 176
-305 ASP 174 THR 176
-306 ASP 174 ALA 177
-307 LYS 175 ALA 177
-308 LYS 175 ILE 178
-309 THR 176 ILE 178
-310 THR 176 GLU 179
-311 ALA 177 GLU 179
-312 ALA 177 SER 180
-313 ALA 177 ALA 181
-314 ILE 178 SER 180
-315 ILE 178 ALA 181
-316 ILE 178 LEU 182
-317 GLU 179 ALA 181
-318 GLU 179 LEU 182
-319 SER 180 LEU 182
-320 SER 180 THR 183
-321 ALA 181 THR 183
-322 ALA 181 ALA 184
-323 LEU 182 ALA 184
-324 LEU 182 LEU 185
-325 THR 183 LEU 185
-326 THR 183 GLU 186
-327 THR 183 THR 187
-328 ALA 184 GLU 186
-329 ALA 184 THR 187
-330 ALA 184 ALA 188
-331 LEU 185 THR 187
-332 LEU 185 ALA 188
-333 GLU 186 ALA 188
-334 GLU 186 LEU 189
-335 THR 187 LEU 189
-336 THR 187 LYS 190
-337 ALA 188 LYS 190
-338 LEU 189 GLY 191
-339 GLY 191 ASP 193
-340 GLU 192 LYS 194
-341 ASP 193 ALA 195
-342 ASP 193 ALA 196
-343 LYS 194 ALA 196
-344 LYS 194 ILE 197
-345 LYS 194 GLU 198
-346 ALA 195 ILE 197
-347 ALA 195 GLU 198
-348 ALA 195 ALA 199
-349 ALA 196 GLU 198
-350 ALA 196 ALA 199
-351 ALA 196 LYS 200
-352 ILE 197 ALA 199
-353 ILE 197 LYS 200
-354 ILE 197 MET 201
-355 GLU 198 LYS 200
-356 GLU 198 MET 201
-357 ALA 199 MET 201
-358 ALA 199 GLN 202
-359 LYS 200 GLN 202
-360 LYS 200 GLU 203
-361 MET 201 GLU 203
-362 MET 201 LEU 204
-363 MET 201 ALA 205
-364 GLN 202 LEU 204
-365 GLN 202 ALA 205
-366 GLN 202 GLN 206
-367 GLU 203 ALA 205
-368 GLU 203 GLN 206
-369 LEU 204 GLN 206
-370 LEU 204 VAL 207
-371 ALA 205 VAL 207
-372 GLN 206 SER 208
-373 VAL 207 GLN 209
-374 SER 208 LYS 210
-375 SER 208 LEU 211
-376 GLN 209 LEU 211
-377 GLN 209 MET 212
-378 LYS 210 MET 212
-379 LYS 210 GLU 213
-380 LYS 210 ILE 214
-381 LEU 211 GLU 213
-382 LEU 211 ILE 214
-383 LEU 211 ALA 215
-384 MET 212 ILE 214
-385 MET 212 ALA 215
-386 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -212.533296867304
- VDW energy between peptide-group centers: -389.095198317497
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.49240
- 2 VAL 7 ASN 28 -0.57807
- 3 VAL 7 THR 29 -0.60165
- 4 PRO 9 LYS 27 -0.36960
- 5 LEU 10 ALA 26 -0.41692
- 6 LEU 10 GLN 55 -0.49811
- 7 LEU 10 GLY 56 -0.30414
- 8 SER 11 ILE 25 -0.72695
- 9 SER 11 GLN 55 -0.85271
- 10 LEU 12 THR 23 -0.48909
- 11 LEU 12 LEU 24 -0.40079
- 12 LEU 12 LEU 54 -0.66107
- 13 GLY 13 MET 21 -0.34857
- 14 GLY 13 THR 22 -0.44324
- 15 GLY 13 VAL 53 -0.56412
- 16 ILE 14 MET 21 -0.43727
- 17 GLU 15 GLY 19 -0.46068
- 18 GLU 15 VAL 20 -0.84077
- 19 THR 16 GLY 18 -1.25630
- 20 GLY 19 ARG 60 -0.64077
- 21 VAL 20 LYS 59 -0.45045
- 22 VAL 20 ARG 60 -0.56796
- 23 ALA 26 ASN 28 -0.52084
- 24 PRO 32 ILE 91 -0.36107
- 25 THR 33 ASP 90 -0.47894
- 26 LYS 34 THR 88 -0.31908
- 27 LYS 34 PHE 89 -0.45432
- 28 HIS 35 THR 88 -0.44140
- 29 SER 36 VAL 87 -0.39313
- 30 PHE 39 ARG 219 -0.75640
- 31 SER 40 LEU 220 -0.33528
- 32 THR 41 ARG 80 -0.30504
- 33 THR 41 LEU 220 -0.33741
- 34 GLU 43 ASN 45 -0.74320
- 35 GLU 43 PRO 79 -0.65040
- 36 ASP 44 ALA 78 -0.30970
- 37 SER 47 ASP 73 -0.32963
- 38 SER 47 GLY 74 -0.36050
- 39 ALA 48 LEU 72 -0.47164
- 40 VAL 49 THR 223 -0.81529
- 41 SER 50 PHE 70 -0.79620
- 42 ILE 51 GLN 69 -1.02750
- 43 HIS 52 GLY 68 -0.63703
- 44 VAL 53 SER 66 -0.85209
- 45 LEU 54 ASN 64 -0.32803
- 46 LEU 54 LYS 65 -0.53678
- 47 GLN 55 ASN 64 -0.31581
- 48 ARG 60 ALA 62 -0.94252
- 49 ALA 61 ASP 63 -0.90551
- 50 ILE 85 ALA 101 -0.43966
- 51 ILE 85 LYS 102 -0.30049
- 52 GLU 86 ALA 101 -0.32916
- 53 PHE 89 HIS 98 -0.41135
- 54 ASP 90 LEU 97 -0.60138
- 55 ILE 91 GLY 95 -0.44849
- 56 ILE 91 ILE 96 -0.44947
- 57 ASP 92 ASP 94 -0.84423
- 58 GLY 95 LYS 115 -0.30278
- 59 ILE 96 ILE 114 -0.34572
- 60 LEU 97 THR 113 -0.60477
- 61 HIS 98 ILE 112 -0.61350
- 62 VAL 99 LYS 111 -0.48527
- 63 SER 100 GLU 109 -0.38151
- 64 SER 100 GLN 110 -0.57387
- 65 ALA 101 LYS 108 -0.31215
- 66 ALA 101 GLU 109 -0.30331
- 67 LYS 102 GLY 107 -0.45015
- 68 ASP 103 ASN 105 -0.73458
- 69 LYS 115 SER 117 -0.90660
- 70 LEU 120 GLU 124 -0.44851
- 71 ASN 121 ASP 123 -1.10935
- 72 ASN 121 GLU 124 -0.71132
- 73 GLU 122 GLU 124 -1.76602
- 74 GLU 122 ILE 125 -0.60554
- 75 ASP 123 ILE 125 -1.05629
- 76 ASP 123 GLN 126 -0.49212
- 77 GLU 124 GLN 126 -1.46303
- 78 GLU 124 LYS 127 -0.69165
- 79 ILE 125 LYS 127 -1.60389
- 80 ILE 125 MET 128 -0.41782
- 81 GLN 126 MET 128 -1.23133
- 82 GLN 126 VAL 129 -0.64242
- 83 LYS 127 VAL 129 -1.38792
- 84 LYS 127 ARG 130 -0.45147
- 85 MET 128 ARG 130 -0.70572
- 86 MET 128 ASP 131 -0.39599
- 87 VAL 129 ASP 131 -1.06325
- 88 ARG 130 ALA 132 -0.52345
- 89 ASP 131 GLU 133 -1.27863
- 90 ASP 131 ALA 134 -0.43670
- 91 ALA 132 ALA 134 -0.90174
- 92 ALA 132 ASN 135 -0.65198
- 93 GLU 133 ASN 135 -1.68518
- 94 ASN 135 GLU 137 -1.19429
- 95 ASN 135 ALA 138 -0.49776
- 96 ALA 136 ALA 138 -1.06703
- 97 ALA 136 ASP 139 -0.52496
- 98 GLU 137 ASP 139 -1.83382
- 99 GLU 137 ARG 140 -0.60184
-100 ALA 138 ARG 140 -1.18184
-101 ALA 138 LYS 141 -0.59457
-102 ASP 139 LYS 141 -1.19842
-103 ASP 139 PHE 142 -0.40869
-104 ARG 140 PHE 142 -0.76372
-105 ARG 140 GLU 143 -0.49273
-106 LYS 141 GLU 143 -1.45460
-107 LYS 141 GLU 144 -0.41057
-108 PHE 142 GLU 144 -0.85012
-109 PHE 142 LEU 145 -0.37218
-110 GLU 143 LEU 145 -1.50500
-111 GLU 143 VAL 146 -0.41565
-112 GLU 144 VAL 146 -0.74062
-113 GLU 144 GLN 147 -0.35776
-114 LEU 145 GLN 147 -1.07605
-115 LEU 145 THR 148 -0.36150
-116 VAL 146 THR 148 -0.68334
-117 VAL 146 ARG 149 -0.43164
-118 GLN 147 ARG 149 -1.14906
-119 GLN 147 ASN 150 -0.43675
-120 THR 148 ASN 150 -0.90570
-121 THR 148 GLN 151 -0.33461
-122 ARG 149 GLN 151 -1.56310
-123 ARG 149 GLY 152 -0.48734
-124 ASN 150 GLY 152 -0.98259
-125 ASN 150 ASP 153 -0.34266
-126 GLN 151 ASP 153 -1.08392
-127 GLN 151 HIS 154 -0.57268
-128 GLY 152 HIS 154 -1.82415
-129 GLY 152 LEU 155 -0.84007
-130 ASP 153 LEU 155 -1.39130
-131 ASP 153 LEU 156 -0.64678
-132 HIS 154 LEU 156 -1.14800
-133 HIS 154 HIS 157 -0.56989
-134 LEU 155 HIS 157 -0.99560
-135 LEU 155 SER 158 -0.45710
-136 LEU 156 SER 158 -0.85979
-137 LEU 156 THR 159 -0.47585
-138 HIS 157 THR 159 -0.91722
-139 SER 158 ARG 160 -0.53510
-140 SER 158 LYS 161 -0.37985
-141 THR 159 LYS 161 -1.31487
-142 THR 159 GLN 162 -0.35865
-143 ARG 160 GLN 162 -0.56721
-144 LYS 161 VAL 163 -1.45114
-145 LYS 161 GLU 164 -0.45562
-146 GLN 162 GLU 164 -0.87681
-147 GLN 162 GLU 165 -0.35998
-148 VAL 163 GLU 165 -1.20255
-149 VAL 163 ALA 166 -0.42610
-150 GLU 164 ALA 166 -1.23220
-151 ALA 166 ASP 168 -0.99685
-152 ALA 166 LYS 169 -0.48440
-153 GLY 167 LYS 169 -0.68642
-154 PRO 171 ASP 173 -1.19080
-155 PRO 171 ASP 174 -0.61464
-156 ALA 172 ASP 174 -1.28909
-157 ALA 172 LYS 175 -0.45998
-158 ASP 173 LYS 175 -0.88376
-159 ASP 174 THR 176 -0.82290
-160 ASP 174 ALA 177 -0.33473
-161 LYS 175 ALA 177 -0.90242
-162 LYS 175 ILE 178 -0.43311
-163 THR 176 ILE 178 -1.01417
-164 THR 176 GLU 179 -0.37708
-165 ALA 177 GLU 179 -0.96285
-166 ALA 177 SER 180 -0.49600
-167 ILE 178 SER 180 -1.31329
-168 ILE 178 ALA 181 -0.59702
-169 GLU 179 ALA 181 -1.10409
-170 GLU 179 LEU 182 -0.45084
-171 SER 180 LEU 182 -1.10865
-172 SER 180 THR 183 -0.44025
-173 ALA 181 THR 183 -1.07952
-174 ALA 181 ALA 184 -0.47560
-175 LEU 182 ALA 184 -1.13216
-176 LEU 182 LEU 185 -0.47580
-177 THR 183 LEU 185 -1.10444
-178 THR 183 GLU 186 -0.43919
-179 ALA 184 GLU 186 -1.13676
-180 ALA 184 THR 187 -0.60502
-181 LEU 185 THR 187 -1.41425
-182 LEU 185 ALA 188 -0.59757
-183 GLU 186 ALA 188 -1.12677
-184 GLU 186 LEU 189 -0.37796
-185 THR 187 LEU 189 -1.07487
-186 ALA 188 LYS 190 -0.69285
-187 ASP 193 ALA 195 -1.00489
-188 ASP 193 ALA 196 -0.39833
-189 LYS 194 ALA 196 -1.15962
-190 LYS 194 ILE 197 -0.60206
-191 ALA 195 ILE 197 -1.37137
-192 ALA 195 GLU 198 -0.81321
-193 ALA 196 GLU 198 -1.38140
-194 ALA 196 ALA 199 -0.49950
-195 ILE 197 ALA 199 -0.91655
-196 ILE 197 LYS 200 -0.49170
-197 GLU 198 LYS 200 -1.21307
-198 GLU 198 MET 201 -0.40489
-199 ALA 199 MET 201 -0.88406
-200 ALA 199 GLN 202 -0.39025
-201 LYS 200 GLN 202 -1.48703
-202 LYS 200 GLU 203 -0.51369
-203 MET 201 GLU 203 -1.18018
-204 MET 201 LEU 204 -0.56361
-205 GLN 202 LEU 204 -1.65578
-206 GLN 202 ALA 205 -0.82829
-207 GLU 203 ALA 205 -1.46265
-208 GLU 203 GLN 206 -0.39901
-209 LEU 204 GLN 206 -0.88323
-210 LEU 204 VAL 207 -0.34575
-211 ALA 205 VAL 207 -0.64137
-212 SER 208 LYS 210 -0.97042
-213 SER 208 LEU 211 -0.41084
-214 GLN 209 LEU 211 -0.90790
-215 GLN 209 MET 212 -0.38002
-216 LYS 210 MET 212 -1.22488
-217 LYS 210 GLU 213 -0.52588
-218 LEU 211 GLU 213 -1.38238
-219 LEU 211 ILE 214 -0.76432
-220 MET 212 ILE 214 -1.35473
-221 MET 212 ALA 215 -0.61421
-222 GLU 213 ALA 215 -0.99080
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.49240
- 2 VAL 7 THR 29 -0.60165
- 3 PRO 9 LYS 27 -0.36960
- 4 LEU 10 ALA 26 -0.41692
- 5 LEU 10 GLY 56 -0.30414
- 6 SER 11 ILE 25 -0.72695
- 7 SER 11 GLN 55 -0.85271
- 8 LEU 12 THR 23 -0.48909
- 9 LEU 12 LEU 54 -0.66107
- 10 GLY 13 THR 22 -0.44324
- 11 GLY 13 VAL 53 -0.56412
- 12 ILE 14 MET 21 -0.43727
- 13 GLU 15 VAL 20 -0.84077
- 14 THR 16 GLY 18 -1.25630
- 15 GLY 19 ARG 60 -0.64077
- 16 VAL 20 LYS 59 -0.45045
- 17 ALA 26 ASN 28 -0.52084
- 18 PRO 32 ILE 91 -0.36107
- 19 THR 33 ASP 90 -0.47894
- 20 LYS 34 PHE 89 -0.45432
- 21 HIS 35 THR 88 -0.44140
- 22 SER 36 VAL 87 -0.39313
- 23 PHE 39 ARG 219 -0.75640
- 24 THR 41 ARG 80 -0.30504
- 25 THR 41 LEU 220 -0.33741
- 26 GLU 43 ASN 45 -0.74320
- 27 GLU 43 PRO 79 -0.65040
- 28 ASP 44 ALA 78 -0.30970
- 29 SER 47 GLY 74 -0.36050
- 30 ALA 48 LEU 72 -0.47164
- 31 VAL 49 THR 223 -0.81529
- 32 SER 50 PHE 70 -0.79620
- 33 ILE 51 GLN 69 -1.02750
- 34 HIS 52 GLY 68 -0.63703
- 35 VAL 53 SER 66 -0.85209
- 36 LEU 54 LYS 65 -0.53678
- 37 GLN 55 ASN 64 -0.31581
- 38 ARG 60 ALA 62 -0.94252
- 39 ALA 61 ASP 63 -0.90551
- 40 ILE 85 ALA 101 -0.43966
- 41 PHE 89 HIS 98 -0.41135
- 42 ASP 90 LEU 97 -0.60138
- 43 ILE 91 ILE 96 -0.44947
- 44 ASP 92 ASP 94 -0.84423
- 45 GLY 95 LYS 115 -0.30278
- 46 ILE 96 ILE 114 -0.34572
- 47 LEU 97 THR 113 -0.60477
- 48 HIS 98 ILE 112 -0.61350
- 49 VAL 99 LYS 111 -0.48527
- 50 SER 100 GLN 110 -0.57387
- 51 ALA 101 LYS 108 -0.31215
- 52 LYS 102 GLY 107 -0.45015
- 53 ASP 103 ASN 105 -0.73458
- 54 LYS 115 SER 117 -0.90660
- 55 LEU 120 GLU 124 -0.44851
- 56 ASN 121 ASP 123 -1.10935
- 57 ASN 121 GLU 124 -0.71132
- 58 GLU 122 GLU 124 -1.76602
- 59 GLU 122 ILE 125 -0.60554
- 60 ASP 123 ILE 125 -1.05629
- 61 ASP 123 GLN 126 -0.49212
- 62 GLU 124 GLN 126 -1.46303
- 63 GLU 124 LYS 127 -0.69165
- 64 ILE 125 LYS 127 -1.60389
- 65 ILE 125 MET 128 -0.41782
- 66 GLN 126 MET 128 -1.23133
- 67 GLN 126 VAL 129 -0.64242
- 68 LYS 127 VAL 129 -1.38792
- 69 LYS 127 ARG 130 -0.45147
- 70 MET 128 ARG 130 -0.70572
- 71 MET 128 ASP 131 -0.39599
- 72 VAL 129 ASP 131 -1.06325
- 73 ARG 130 ALA 132 -0.52345
- 74 ASP 131 GLU 133 -1.27863
- 75 ASP 131 ALA 134 -0.43670
- 76 ALA 132 ALA 134 -0.90174
- 77 ALA 132 ASN 135 -0.65198
- 78 GLU 133 ASN 135 -1.68518
- 79 ASN 135 GLU 137 -1.19429
- 80 ASN 135 ALA 138 -0.49776
- 81 ALA 136 ALA 138 -1.06703
- 82 ALA 136 ASP 139 -0.52496
- 83 GLU 137 ASP 139 -1.83382
- 84 GLU 137 ARG 140 -0.60184
- 85 ALA 138 ARG 140 -1.18184
- 86 ALA 138 LYS 141 -0.59457
- 87 ASP 139 LYS 141 -1.19842
- 88 ASP 139 PHE 142 -0.40869
- 89 ARG 140 PHE 142 -0.76372
- 90 ARG 140 GLU 143 -0.49273
- 91 LYS 141 GLU 143 -1.45460
- 92 LYS 141 GLU 144 -0.41057
- 93 PHE 142 GLU 144 -0.85012
- 94 PHE 142 LEU 145 -0.37218
- 95 GLU 143 LEU 145 -1.50500
- 96 GLU 143 VAL 146 -0.41565
- 97 GLU 144 VAL 146 -0.74062
- 98 GLU 144 GLN 147 -0.35776
- 99 LEU 145 GLN 147 -1.07605
-100 LEU 145 THR 148 -0.36150
-101 VAL 146 THR 148 -0.68334
-102 VAL 146 ARG 149 -0.43164
-103 GLN 147 ARG 149 -1.14906
-104 GLN 147 ASN 150 -0.43675
-105 THR 148 ASN 150 -0.90570
-106 THR 148 GLN 151 -0.33461
-107 ARG 149 GLN 151 -1.56310
-108 ARG 149 GLY 152 -0.48734
-109 ASN 150 GLY 152 -0.98259
-110 ASN 150 ASP 153 -0.34266
-111 GLN 151 ASP 153 -1.08392
-112 GLN 151 HIS 154 -0.57268
-113 GLY 152 HIS 154 -1.82415
-114 GLY 152 LEU 155 -0.84007
-115 ASP 153 LEU 155 -1.39130
-116 ASP 153 LEU 156 -0.64678
-117 HIS 154 LEU 156 -1.14800
-118 HIS 154 HIS 157 -0.56989
-119 LEU 155 HIS 157 -0.99560
-120 LEU 155 SER 158 -0.45710
-121 LEU 156 SER 158 -0.85979
-122 LEU 156 THR 159 -0.47585
-123 HIS 157 THR 159 -0.91722
-124 SER 158 ARG 160 -0.53510
-125 SER 158 LYS 161 -0.37985
-126 THR 159 LYS 161 -1.31487
-127 THR 159 GLN 162 -0.35865
-128 ARG 160 GLN 162 -0.56721
-129 LYS 161 VAL 163 -1.45114
-130 LYS 161 GLU 164 -0.45562
-131 GLN 162 GLU 164 -0.87681
-132 GLN 162 GLU 165 -0.35998
-133 VAL 163 GLU 165 -1.20255
-134 VAL 163 ALA 166 -0.42610
-135 GLU 164 ALA 166 -1.23220
-136 ALA 166 ASP 168 -0.99685
-137 ALA 166 LYS 169 -0.48440
-138 GLY 167 LYS 169 -0.68642
-139 PRO 171 ASP 173 -1.19080
-140 PRO 171 ASP 174 -0.61464
-141 ALA 172 ASP 174 -1.28909
-142 ALA 172 LYS 175 -0.45998
-143 ASP 173 LYS 175 -0.88376
-144 ASP 174 THR 176 -0.82290
-145 ASP 174 ALA 177 -0.33473
-146 LYS 175 ALA 177 -0.90242
-147 LYS 175 ILE 178 -0.43311
-148 THR 176 ILE 178 -1.01417
-149 THR 176 GLU 179 -0.37708
-150 ALA 177 GLU 179 -0.96285
-151 ALA 177 SER 180 -0.49600
-152 ILE 178 SER 180 -1.31329
-153 ILE 178 ALA 181 -0.59702
-154 GLU 179 ALA 181 -1.10409
-155 GLU 179 LEU 182 -0.45084
-156 SER 180 LEU 182 -1.10865
-157 SER 180 THR 183 -0.44025
-158 ALA 181 THR 183 -1.07952
-159 ALA 181 ALA 184 -0.47560
-160 LEU 182 ALA 184 -1.13216
-161 LEU 182 LEU 185 -0.47580
-162 THR 183 LEU 185 -1.10444
-163 THR 183 GLU 186 -0.43919
-164 ALA 184 GLU 186 -1.13676
-165 ALA 184 THR 187 -0.60502
-166 LEU 185 THR 187 -1.41425
-167 LEU 185 ALA 188 -0.59757
-168 GLU 186 ALA 188 -1.12677
-169 GLU 186 LEU 189 -0.37796
-170 THR 187 LEU 189 -1.07487
-171 ALA 188 LYS 190 -0.69285
-172 ASP 193 ALA 195 -1.00489
-173 ASP 193 ALA 196 -0.39833
-174 LYS 194 ALA 196 -1.15962
-175 LYS 194 ILE 197 -0.60206
-176 ALA 195 ILE 197 -1.37137
-177 ALA 195 GLU 198 -0.81321
-178 ALA 196 GLU 198 -1.38140
-179 ALA 196 ALA 199 -0.49950
-180 ILE 197 ALA 199 -0.91655
-181 ILE 197 LYS 200 -0.49170
-182 GLU 198 LYS 200 -1.21307
-183 GLU 198 MET 201 -0.40489
-184 ALA 199 MET 201 -0.88406
-185 ALA 199 GLN 202 -0.39025
-186 LYS 200 GLN 202 -1.48703
-187 LYS 200 GLU 203 -0.51369
-188 MET 201 GLU 203 -1.18018
-189 MET 201 LEU 204 -0.56361
-190 GLN 202 LEU 204 -1.65578
-191 GLN 202 ALA 205 -0.82829
-192 GLU 203 ALA 205 -1.46265
-193 GLU 203 GLN 206 -0.39901
-194 LEU 204 GLN 206 -0.88323
-195 LEU 204 VAL 207 -0.34575
-196 ALA 205 VAL 207 -0.64137
-197 SER 208 LYS 210 -0.97042
-198 SER 208 LEU 211 -0.41084
-199 GLN 209 LEU 211 -0.90790
-200 GLN 209 MET 212 -0.38002
-201 LYS 210 MET 212 -1.22488
-202 LYS 210 GLU 213 -0.52588
-203 LEU 211 GLU 213 -1.38238
-204 LEU 211 ILE 214 -0.76432
-205 MET 212 ILE 214 -1.35473
-206 MET 212 ALA 215 -0.61421
-207 GLU 213 ALA 215 -0.99080
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 173 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 88 91 98 95
-antiparallel beta 8 94 100 115 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 89 92 99 96
- beta 95 101 116 110
- helix 122 133
- helix 136 161
- helix 174 191
- helix 194 209
- helix 210 216
- roznica 0.382637879518441 1
- roznica 0.382414199593622 1
- roznica 0.382179484085768 1
- roznica 0.381934204156998 1
- roznica 0.381678833471616 1
- roznica 0.381413846724664 1
- roznica 0.381139718352723 1
- roznica 0.380856921372853 1
- roznica 0.380565926397565 1
- roznica 0.380267200763081 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 VAL 20 LYS 59
- 54 VAL 20 ARG 60
- 55 THR 23 ILE 25
- 56 ALA 26 ASN 28
- 57 LYS 27 THR 29
- 58 THR 30 PRO 32
- 59 ILE 31 ILE 91
- 60 ILE 31 ASP 92
- 61 PRO 32 ASP 90
- 62 PRO 32 ILE 91
- 63 THR 33 PHE 89
- 64 THR 33 ASP 90
- 65 LYS 34 THR 88
- 66 LYS 34 PHE 89
- 67 HIS 35 VAL 87
- 68 HIS 35 THR 88
- 69 SER 36 GLU 86
- 70 SER 36 VAL 87
- 71 GLN 37 GLU 86
- 72 VAL 38 GLN 84
- 73 VAL 38 ASN 218
- 74 PHE 39 PRO 83
- 75 PHE 39 GLN 84
- 76 PHE 39 ASN 218
- 77 PHE 39 ARG 219
- 78 PHE 39 LEU 220
- 79 SER 40 ALA 42
- 80 SER 40 ARG 80
- 81 SER 40 GLY 81
- 82 SER 40 MET 82
- 83 SER 40 PRO 83
- 84 SER 40 ARG 219
- 85 SER 40 LEU 220
- 86 THR 41 ARG 80
- 87 THR 41 LEU 220
- 88 THR 41 LEU 221
- 89 ALA 42 ARG 80
- 90 GLU 43 ASN 45
- 91 GLU 43 PRO 79
- 92 ASP 44 GLN 46
- 93 ASP 44 PRO 77
- 94 ASP 44 ALA 78
- 95 ASP 44 PRO 79
- 96 ASN 45 SER 47
- 97 ASN 45 PRO 77
- 98 GLN 46 ALA 48
- 99 SER 47 ASP 73
-100 SER 47 GLY 74
-101 ALA 48 ASN 71
-102 ALA 48 LEU 72
-103 ALA 48 ASP 73
-104 ALA 48 THR 223
-105 VAL 49 PHE 70
-106 VAL 49 ASN 71
-107 VAL 49 LEU 222
-108 VAL 49 THR 223
-109 SER 50 GLN 69
-110 SER 50 PHE 70
-111 ILE 51 GLY 68
-112 ILE 51 GLN 69
-113 ILE 51 PHE 70
-114 HIS 52 SER 66
-115 HIS 52 LEU 67
-116 HIS 52 GLY 68
-117 HIS 52 GLN 69
-118 VAL 53 LYS 65
-119 VAL 53 SER 66
-120 VAL 53 LEU 67
-121 LEU 54 ASN 64
-122 LEU 54 LYS 65
-123 LEU 54 SER 66
-124 GLN 55 ASN 64
-125 GLY 56 ARG 58
-126 GLU 57 LYS 59
-127 ARG 58 ARG 60
-128 LYS 59 ALA 61
-129 ARG 60 ALA 62
-130 ARG 60 ASP 63
-131 ALA 61 ASP 63
-132 ALA 62 ASN 64
-133 LYS 65 LEU 67
-134 SER 66 GLY 68
-135 ILE 75 PRO 77
-136 PRO 79 GLY 81
-137 ARG 80 MET 82
-138 GLY 81 PRO 83
-139 ILE 85 ALA 101
-140 ILE 85 LYS 102
-141 GLU 86 SER 100
-142 GLU 86 ALA 101
-143 VAL 87 VAL 99
-144 VAL 87 SER 100
-145 THR 88 HIS 98
-146 THR 88 VAL 99
-147 PHE 89 LEU 97
-148 PHE 89 HIS 98
-149 ASP 90 ILE 96
-150 ASP 90 LEU 97
-151 ILE 91 ALA 93
-152 ILE 91 ASP 94
-153 ILE 91 GLY 95
-154 ILE 91 ILE 96
-155 ILE 91 LEU 97
-156 ASP 92 ASP 94
-157 ASP 92 GLY 95
-158 ALA 93 GLY 95
-159 ASP 94 ILE 96
-160 GLY 95 LYS 115
-161 ILE 96 THR 113
-162 ILE 96 ILE 114
-163 ILE 96 LYS 115
-164 LEU 97 ILE 112
-165 LEU 97 THR 113
-166 HIS 98 LYS 111
-167 HIS 98 ILE 112
-168 HIS 98 THR 113
-169 VAL 99 GLN 110
-170 VAL 99 LYS 111
-171 SER 100 GLU 109
-172 SER 100 GLN 110
-173 ALA 101 LYS 108
-174 ALA 101 GLU 109
-175 LYS 102 LYS 104
-176 LYS 102 SER 106
-177 LYS 102 GLY 107
-178 LYS 102 LYS 108
-179 ASP 103 ASN 105
-180 ASP 103 SER 106
-181 LYS 104 SER 106
-182 ASN 105 GLY 107
-183 ILE 114 ALA 116
-184 LYS 115 SER 117
-185 ALA 116 SER 118
-186 LEU 120 GLU 122
-187 LEU 120 ASP 123
-188 LEU 120 GLU 124
-189 ASN 121 ASP 123
-190 ASN 121 GLU 124
-191 ASN 121 ILE 125
-192 GLU 122 GLU 124
-193 GLU 122 ILE 125
-194 GLU 122 GLN 126
-195 ASP 123 ILE 125
-196 ASP 123 GLN 126
-197 ASP 123 LYS 127
-198 GLU 124 GLN 126
-199 GLU 124 LYS 127
-200 ILE 125 LYS 127
-201 ILE 125 MET 128
-202 GLN 126 MET 128
-203 GLN 126 VAL 129
-204 GLN 126 ARG 130
-205 LYS 127 VAL 129
-206 LYS 127 ARG 130
-207 LYS 127 ASP 131
-208 MET 128 ARG 130
-209 MET 128 ASP 131
-210 VAL 129 ASP 131
-211 VAL 129 ALA 132
-212 ARG 130 ALA 132
-213 ARG 130 GLU 133
-214 ASP 131 GLU 133
-215 ASP 131 ALA 134
-216 ASP 131 ASN 135
-217 ALA 132 ALA 134
-218 ALA 132 ASN 135
-219 GLU 133 ASN 135
-220 ALA 134 ALA 136
-221 ASN 135 GLU 137
-222 ASN 135 ALA 138
-223 ALA 136 ALA 138
-224 ALA 136 ASP 139
-225 GLU 137 ASP 139
-226 GLU 137 ARG 140
-227 GLU 137 LYS 141
-228 ALA 138 ARG 140
-229 ALA 138 LYS 141
-230 ALA 138 PHE 142
-231 ASP 139 LYS 141
-232 ASP 139 PHE 142
-233 ASP 139 GLU 143
-234 ARG 140 PHE 142
-235 ARG 140 GLU 143
-236 LYS 141 GLU 143
-237 LYS 141 GLU 144
-238 PHE 142 GLU 144
-239 PHE 142 LEU 145
-240 GLU 143 LEU 145
-241 GLU 143 VAL 146
-242 GLU 144 VAL 146
-243 GLU 144 GLN 147
-244 LEU 145 GLN 147
-245 LEU 145 THR 148
-246 LEU 145 ARG 149
-247 VAL 146 THR 148
-248 VAL 146 ARG 149
-249 VAL 146 ASN 150
-250 GLN 147 ARG 149
-251 GLN 147 ASN 150
-252 THR 148 ASN 150
-253 THR 148 GLN 151
-254 ARG 149 GLN 151
-255 ARG 149 GLY 152
-256 ASN 150 GLY 152
-257 ASN 150 ASP 153
-258 GLN 151 ASP 153
-259 GLN 151 HIS 154
-260 GLN 151 LEU 155
-261 GLY 152 HIS 154
-262 GLY 152 LEU 155
-263 GLY 152 LEU 156
-264 ASP 153 LEU 155
-265 ASP 153 LEU 156
-266 ASP 153 HIS 157
-267 HIS 154 LEU 156
-268 HIS 154 HIS 157
-269 HIS 154 SER 158
-270 LEU 155 HIS 157
-271 LEU 155 SER 158
-272 LEU 155 THR 159
-273 LEU 156 SER 158
-274 LEU 156 THR 159
-275 HIS 157 THR 159
-276 HIS 157 ARG 160
-277 SER 158 ARG 160
-278 SER 158 LYS 161
-279 SER 158 GLN 162
-280 THR 159 LYS 161
-281 THR 159 GLN 162
-282 ARG 160 GLN 162
-283 ARG 160 VAL 163
-284 LYS 161 VAL 163
-285 LYS 161 GLU 164
-286 GLN 162 GLU 164
-287 GLN 162 GLU 165
-288 VAL 163 GLU 165
-289 VAL 163 ALA 166
-290 GLU 164 ALA 166
-291 GLU 165 GLY 167
-292 ALA 166 ASP 168
-293 ALA 166 LYS 169
-294 GLY 167 LYS 169
-295 ASP 168 LEU 170
-296 LEU 170 ALA 172
-297 LEU 170 ASP 174
-298 PRO 171 ASP 173
-299 PRO 171 ASP 174
-300 PRO 171 LYS 175
-301 ALA 172 ASP 174
-302 ALA 172 LYS 175
-303 ASP 173 LYS 175
-304 ASP 173 THR 176
-305 ASP 174 THR 176
-306 ASP 174 ALA 177
-307 LYS 175 ALA 177
-308 LYS 175 ILE 178
-309 THR 176 ILE 178
-310 THR 176 GLU 179
-311 ALA 177 GLU 179
-312 ALA 177 SER 180
-313 ALA 177 ALA 181
-314 ILE 178 SER 180
-315 ILE 178 ALA 181
-316 ILE 178 LEU 182
-317 GLU 179 ALA 181
-318 GLU 179 LEU 182
-319 SER 180 LEU 182
-320 SER 180 THR 183
-321 ALA 181 THR 183
-322 ALA 181 ALA 184
-323 LEU 182 ALA 184
-324 LEU 182 LEU 185
-325 THR 183 LEU 185
-326 THR 183 GLU 186
-327 THR 183 THR 187
-328 ALA 184 GLU 186
-329 ALA 184 THR 187
-330 ALA 184 ALA 188
-331 LEU 185 THR 187
-332 LEU 185 ALA 188
-333 GLU 186 ALA 188
-334 GLU 186 LEU 189
-335 THR 187 LEU 189
-336 THR 187 LYS 190
-337 ALA 188 LYS 190
-338 LEU 189 GLY 191
-339 GLY 191 ASP 193
-340 GLU 192 LYS 194
-341 ASP 193 ALA 195
-342 ASP 193 ALA 196
-343 LYS 194 ALA 196
-344 LYS 194 ILE 197
-345 LYS 194 GLU 198
-346 ALA 195 ILE 197
-347 ALA 195 GLU 198
-348 ALA 195 ALA 199
-349 ALA 196 GLU 198
-350 ALA 196 ALA 199
-351 ALA 196 LYS 200
-352 ILE 197 ALA 199
-353 ILE 197 LYS 200
-354 ILE 197 MET 201
-355 GLU 198 LYS 200
-356 GLU 198 MET 201
-357 ALA 199 MET 201
-358 ALA 199 GLN 202
-359 LYS 200 GLN 202
-360 LYS 200 GLU 203
-361 MET 201 GLU 203
-362 MET 201 LEU 204
-363 MET 201 ALA 205
-364 GLN 202 LEU 204
-365 GLN 202 ALA 205
-366 GLN 202 GLN 206
-367 GLU 203 ALA 205
-368 GLU 203 GLN 206
-369 LEU 204 GLN 206
-370 LEU 204 VAL 207
-371 ALA 205 VAL 207
-372 ALA 205 SER 208
-373 GLN 206 SER 208
-374 VAL 207 GLN 209
-375 SER 208 LYS 210
-376 SER 208 LEU 211
-377 GLN 209 LEU 211
-378 GLN 209 MET 212
-379 LYS 210 MET 212
-380 LYS 210 GLU 213
-381 LYS 210 ILE 214
-382 LEU 211 GLU 213
-383 LEU 211 ILE 214
-384 LEU 211 ALA 215
-385 MET 212 ILE 214
-386 MET 212 ALA 215
-387 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -212.410882802110
- VDW energy between peptide-group centers: -390.094140847358
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.48637
- 2 VAL 7 ASN 28 -0.57912
- 3 VAL 7 THR 29 -0.59931
- 4 PRO 9 LYS 27 -0.36968
- 5 LEU 10 ALA 26 -0.41597
- 6 LEU 10 GLN 55 -0.50074
- 7 LEU 10 GLY 56 -0.30570
- 8 SER 11 ILE 25 -0.73266
- 9 SER 11 GLN 55 -0.84569
- 10 LEU 12 THR 23 -0.48872
- 11 LEU 12 LEU 24 -0.40567
- 12 LEU 12 LEU 54 -0.65903
- 13 GLY 13 MET 21 -0.34605
- 14 GLY 13 THR 22 -0.43771
- 15 GLY 13 VAL 53 -0.56372
- 16 ILE 14 MET 21 -0.43411
- 17 GLU 15 GLY 19 -0.46517
- 18 GLU 15 VAL 20 -0.85296
- 19 THR 16 GLY 18 -1.26837
- 20 GLY 19 ARG 60 -0.64421
- 21 VAL 20 LYS 59 -0.44752
- 22 VAL 20 ARG 60 -0.56555
- 23 ALA 26 ASN 28 -0.52146
- 24 PRO 32 ILE 91 -0.36047
- 25 THR 33 ASP 90 -0.47646
- 26 LYS 34 THR 88 -0.32110
- 27 LYS 34 PHE 89 -0.45755
- 28 HIS 35 THR 88 -0.44336
- 29 SER 36 VAL 87 -0.39223
- 30 PHE 39 ARG 219 -0.74789
- 31 SER 40 LEU 220 -0.33230
- 32 THR 41 ARG 80 -0.30673
- 33 THR 41 LEU 220 -0.33350
- 34 GLU 43 ASN 45 -0.74437
- 35 GLU 43 PRO 79 -0.61951
- 36 ASP 44 ALA 78 -0.30654
- 37 SER 47 ASP 73 -0.33023
- 38 SER 47 GLY 74 -0.35968
- 39 ALA 48 LEU 72 -0.47366
- 40 VAL 49 THR 223 -0.80926
- 41 SER 50 PHE 70 -0.79974
- 42 ILE 51 GLN 69 -1.03364
- 43 HIS 52 GLY 68 -0.63220
- 44 VAL 53 SER 66 -0.85039
- 45 LEU 54 ASN 64 -0.32803
- 46 LEU 54 LYS 65 -0.53844
- 47 GLN 55 ASN 64 -0.31370
- 48 ARG 60 ALA 62 -0.93282
- 49 ALA 61 ASP 63 -0.91202
- 50 ILE 85 ALA 101 -0.43628
- 51 GLU 86 ALA 101 -0.32946
- 52 PHE 89 HIS 98 -0.41048
- 53 ASP 90 LEU 97 -0.60055
- 54 ILE 91 GLY 95 -0.44537
- 55 ILE 91 ILE 96 -0.44940
- 56 ASP 92 ASP 94 -0.83089
- 57 GLY 95 LYS 115 -0.30460
- 58 ILE 96 ILE 114 -0.34635
- 59 LEU 97 THR 113 -0.60362
- 60 HIS 98 ILE 112 -0.61576
- 61 VAL 99 LYS 111 -0.48524
- 62 SER 100 GLU 109 -0.37578
- 63 SER 100 GLN 110 -0.57057
- 64 ALA 101 LYS 108 -0.31003
- 65 ALA 101 GLU 109 -0.30024
- 66 LYS 102 GLY 107 -0.44854
- 67 ASP 103 ASN 105 -0.72965
- 68 LYS 115 SER 117 -0.91134
- 69 LEU 120 GLU 124 -0.44755
- 70 ASN 121 ASP 123 -1.10341
- 71 ASN 121 GLU 124 -0.68784
- 72 GLU 122 GLU 124 -1.69321
- 73 GLU 122 ILE 125 -0.59868
- 74 ASP 123 ILE 125 -1.07870
- 75 ASP 123 GLN 126 -0.50400
- 76 GLU 124 GLN 126 -1.48974
- 77 GLU 124 LYS 127 -0.68912
- 78 ILE 125 LYS 127 -1.56017
- 79 ILE 125 MET 128 -0.41674
- 80 GLN 126 MET 128 -1.21043
- 81 GLN 126 VAL 129 -0.64076
- 82 LYS 127 VAL 129 -1.42662
- 83 LYS 127 ARG 130 -0.45808
- 84 MET 128 ARG 130 -0.71300
- 85 MET 128 ASP 131 -0.39768
- 86 VAL 129 ASP 131 -1.06060
- 87 ARG 130 ALA 132 -0.53355
- 88 ASP 131 GLU 133 -1.32902
- 89 ASP 131 ALA 134 -0.44373
- 90 ALA 132 ALA 134 -0.91023
- 91 ALA 132 ASN 135 -0.62891
- 92 GLU 133 ASN 135 -1.57977
- 93 ASN 135 GLU 137 -1.24877
- 94 ASN 135 ALA 138 -0.51149
- 95 ALA 136 ALA 138 -1.06847
- 96 ALA 136 ASP 139 -0.52186
- 97 GLU 137 ASP 139 -1.77139
- 98 GLU 137 ARG 140 -0.58400
- 99 ALA 138 ARG 140 -1.18056
-100 ALA 138 LYS 141 -0.58765
-101 ASP 139 LYS 141 -1.19888
-102 ASP 139 PHE 142 -0.41946
-103 ARG 140 PHE 142 -0.78122
-104 ARG 140 GLU 143 -0.50449
-105 LYS 141 GLU 143 -1.49167
-106 LYS 141 GLU 144 -0.41140
-107 PHE 142 GLU 144 -0.83597
-108 PHE 142 LEU 145 -0.36964
-109 GLU 143 LEU 145 -1.47510
-110 GLU 143 VAL 146 -0.40843
-111 GLU 144 VAL 146 -0.73941
-112 GLU 144 GLN 147 -0.35664
-113 LEU 145 GLN 147 -1.07265
-114 LEU 145 THR 148 -0.36526
-115 VAL 146 THR 148 -0.68397
-116 VAL 146 ARG 149 -0.43057
-117 GLN 147 ARG 149 -1.14993
-118 GLN 147 ASN 150 -0.43595
-119 THR 148 ASN 150 -0.90789
-120 THR 148 GLN 151 -0.33342
-121 ARG 149 GLN 151 -1.52905
-122 ARG 149 GLY 152 -0.48237
-123 ASN 150 GLY 152 -0.98919
-124 ASN 150 ASP 153 -0.34800
-125 GLN 151 ASP 153 -1.09362
-126 GLN 151 HIS 154 -0.57957
-127 GLY 152 HIS 154 -1.81622
-128 GLY 152 LEU 155 -0.84470
-129 ASP 153 LEU 155 -1.39153
-130 ASP 153 LEU 156 -0.64369
-131 HIS 154 LEU 156 -1.13619
-132 HIS 154 HIS 157 -0.56764
-133 LEU 155 HIS 157 -0.99494
-134 LEU 155 SER 158 -0.45842
-135 LEU 156 SER 158 -0.86132
-136 LEU 156 THR 159 -0.47412
-137 HIS 157 THR 159 -0.92124
-138 SER 158 ARG 160 -0.54302
-139 SER 158 LYS 161 -0.38900
-140 THR 159 LYS 161 -1.34444
-141 THR 159 GLN 162 -0.36152
-142 ARG 160 GLN 162 -0.56738
-143 LYS 161 VAL 163 -1.39821
-144 LYS 161 GLU 164 -0.45075
-145 GLN 162 GLU 164 -0.89616
-146 GLN 162 GLU 165 -0.36402
-147 VAL 163 GLU 165 -1.21142
-148 VAL 163 ALA 166 -0.42318
-149 GLU 164 ALA 166 -1.20837
-150 ALA 166 ASP 168 -0.99534
-151 ALA 166 LYS 169 -0.48155
-152 GLY 167 LYS 169 -0.68461
-153 PRO 171 ASP 173 -1.19959
-154 PRO 171 ASP 174 -0.61770
-155 ALA 172 ASP 174 -1.28854
-156 ALA 172 LYS 175 -0.46065
-157 ASP 173 LYS 175 -0.88415
-158 ASP 174 THR 176 -0.82814
-159 ASP 174 ALA 177 -0.33716
-160 LYS 175 ALA 177 -0.90644
-161 LYS 175 ILE 178 -0.43267
-162 THR 176 ILE 178 -1.00867
-163 THR 176 GLU 179 -0.37609
-164 ALA 177 GLU 179 -0.95729
-165 ALA 177 SER 180 -0.49150
-166 ILE 178 SER 180 -1.31166
-167 ILE 178 ALA 181 -0.59966
-168 GLU 179 ALA 181 -1.11726
-169 GLU 179 LEU 182 -0.45428
-170 SER 180 LEU 182 -1.11138
-171 SER 180 THR 183 -0.43929
-172 ALA 181 THR 183 -1.07964
-173 ALA 181 ALA 184 -0.47597
-174 LEU 182 ALA 184 -1.13121
-175 LEU 182 LEU 185 -0.47411
-176 THR 183 LEU 185 -1.10333
-177 THR 183 GLU 186 -0.43751
-178 ALA 184 GLU 186 -1.12816
-179 ALA 184 THR 187 -0.60740
-180 LEU 185 THR 187 -1.42159
-181 LEU 185 ALA 188 -0.60194
-182 GLU 186 ALA 188 -1.13670
-183 GLU 186 LEU 189 -0.37955
-184 THR 187 LEU 189 -1.06738
-185 ALA 188 LYS 190 -0.69200
-186 ASP 193 ALA 195 -1.00625
-187 ASP 193 ALA 196 -0.39972
-188 LYS 194 ALA 196 -1.17200
-189 LYS 194 ILE 197 -0.60531
-190 ALA 195 ILE 197 -1.36737
-191 ALA 195 GLU 198 -0.80496
-192 ALA 196 GLU 198 -1.37337
-193 ALA 196 ALA 199 -0.50217
-194 ILE 197 ALA 199 -0.92514
-195 ILE 197 LYS 200 -0.50073
-196 GLU 198 LYS 200 -1.23833
-197 GLU 198 MET 201 -0.40696
-198 ALA 199 MET 201 -0.87860
-199 ALA 199 GLN 202 -0.38805
-200 LYS 200 GLN 202 -1.45293
-201 LYS 200 GLU 203 -0.50678
-202 MET 201 GLU 203 -1.18466
-203 MET 201 LEU 204 -0.56510
-204 GLN 202 LEU 204 -1.66399
-205 GLN 202 ALA 205 -0.83510
-206 GLU 203 ALA 205 -1.47124
-207 GLU 203 GLN 206 -0.39962
-208 LEU 204 GLN 206 -0.88798
-209 LEU 204 VAL 207 -0.34817
-210 ALA 205 VAL 207 -0.64573
-211 SER 208 LYS 210 -0.95803
-212 SER 208 LEU 211 -0.41200
-213 GLN 209 LEU 211 -0.92569
-214 GLN 209 MET 212 -0.38484
-215 LYS 210 MET 212 -1.22555
-216 LYS 210 GLU 213 -0.52785
-217 LEU 211 GLU 213 -1.38060
-218 LEU 211 ILE 214 -0.76306
-219 MET 212 ILE 214 -1.35214
-220 MET 212 ALA 215 -0.61061
-221 GLU 213 ALA 215 -0.99012
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.48637
- 2 VAL 7 THR 29 -0.59931
- 3 PRO 9 LYS 27 -0.36968
- 4 LEU 10 ALA 26 -0.41597
- 5 LEU 10 GLY 56 -0.30570
- 6 SER 11 ILE 25 -0.73266
- 7 SER 11 GLN 55 -0.84569
- 8 LEU 12 THR 23 -0.48872
- 9 LEU 12 LEU 54 -0.65903
- 10 GLY 13 THR 22 -0.43771
- 11 GLY 13 VAL 53 -0.56372
- 12 ILE 14 MET 21 -0.43411
- 13 GLU 15 VAL 20 -0.85296
- 14 THR 16 GLY 18 -1.26837
- 15 GLY 19 ARG 60 -0.64421
- 16 VAL 20 LYS 59 -0.44752
- 17 ALA 26 ASN 28 -0.52146
- 18 PRO 32 ILE 91 -0.36047
- 19 THR 33 ASP 90 -0.47646
- 20 LYS 34 PHE 89 -0.45755
- 21 HIS 35 THR 88 -0.44336
- 22 SER 36 VAL 87 -0.39223
- 23 PHE 39 ARG 219 -0.74789
- 24 THR 41 ARG 80 -0.30673
- 25 THR 41 LEU 220 -0.33350
- 26 GLU 43 ASN 45 -0.74437
- 27 GLU 43 PRO 79 -0.61951
- 28 ASP 44 ALA 78 -0.30654
- 29 SER 47 GLY 74 -0.35968
- 30 ALA 48 LEU 72 -0.47366
- 31 VAL 49 THR 223 -0.80926
- 32 SER 50 PHE 70 -0.79974
- 33 ILE 51 GLN 69 -1.03364
- 34 HIS 52 GLY 68 -0.63220
- 35 VAL 53 SER 66 -0.85039
- 36 LEU 54 LYS 65 -0.53844
- 37 GLN 55 ASN 64 -0.31370
- 38 ARG 60 ALA 62 -0.93282
- 39 ALA 61 ASP 63 -0.91202
- 40 ILE 85 ALA 101 -0.43628
- 41 PHE 89 HIS 98 -0.41048
- 42 ASP 90 LEU 97 -0.60055
- 43 ILE 91 ILE 96 -0.44940
- 44 ASP 92 ASP 94 -0.83089
- 45 GLY 95 LYS 115 -0.30460
- 46 ILE 96 ILE 114 -0.34635
- 47 LEU 97 THR 113 -0.60362
- 48 HIS 98 ILE 112 -0.61576
- 49 VAL 99 LYS 111 -0.48524
- 50 SER 100 GLN 110 -0.57057
- 51 ALA 101 LYS 108 -0.31003
- 52 LYS 102 GLY 107 -0.44854
- 53 ASP 103 ASN 105 -0.72965
- 54 LYS 115 SER 117 -0.91134
- 55 LEU 120 GLU 124 -0.44755
- 56 ASN 121 ASP 123 -1.10341
- 57 ASN 121 GLU 124 -0.68784
- 58 GLU 122 GLU 124 -1.69321
- 59 GLU 122 ILE 125 -0.59868
- 60 ASP 123 ILE 125 -1.07870
- 61 ASP 123 GLN 126 -0.50400
- 62 GLU 124 GLN 126 -1.48974
- 63 GLU 124 LYS 127 -0.68912
- 64 ILE 125 LYS 127 -1.56017
- 65 ILE 125 MET 128 -0.41674
- 66 GLN 126 MET 128 -1.21043
- 67 GLN 126 VAL 129 -0.64076
- 68 LYS 127 VAL 129 -1.42662
- 69 LYS 127 ARG 130 -0.45808
- 70 MET 128 ARG 130 -0.71300
- 71 MET 128 ASP 131 -0.39768
- 72 VAL 129 ASP 131 -1.06060
- 73 ARG 130 ALA 132 -0.53355
- 74 ASP 131 GLU 133 -1.32902
- 75 ASP 131 ALA 134 -0.44373
- 76 ALA 132 ALA 134 -0.91023
- 77 ALA 132 ASN 135 -0.62891
- 78 GLU 133 ASN 135 -1.57977
- 79 ASN 135 GLU 137 -1.24877
- 80 ASN 135 ALA 138 -0.51149
- 81 ALA 136 ALA 138 -1.06847
- 82 ALA 136 ASP 139 -0.52186
- 83 GLU 137 ASP 139 -1.77139
- 84 GLU 137 ARG 140 -0.58400
- 85 ALA 138 ARG 140 -1.18056
- 86 ALA 138 LYS 141 -0.58765
- 87 ASP 139 LYS 141 -1.19888
- 88 ASP 139 PHE 142 -0.41946
- 89 ARG 140 PHE 142 -0.78122
- 90 ARG 140 GLU 143 -0.50449
- 91 LYS 141 GLU 143 -1.49167
- 92 LYS 141 GLU 144 -0.41140
- 93 PHE 142 GLU 144 -0.83597
- 94 PHE 142 LEU 145 -0.36964
- 95 GLU 143 LEU 145 -1.47510
- 96 GLU 143 VAL 146 -0.40843
- 97 GLU 144 VAL 146 -0.73941
- 98 GLU 144 GLN 147 -0.35664
- 99 LEU 145 GLN 147 -1.07265
-100 LEU 145 THR 148 -0.36526
-101 VAL 146 THR 148 -0.68397
-102 VAL 146 ARG 149 -0.43057
-103 GLN 147 ARG 149 -1.14993
-104 GLN 147 ASN 150 -0.43595
-105 THR 148 ASN 150 -0.90789
-106 THR 148 GLN 151 -0.33342
-107 ARG 149 GLN 151 -1.52905
-108 ARG 149 GLY 152 -0.48237
-109 ASN 150 GLY 152 -0.98919
-110 ASN 150 ASP 153 -0.34800
-111 GLN 151 ASP 153 -1.09362
-112 GLN 151 HIS 154 -0.57957
-113 GLY 152 HIS 154 -1.81622
-114 GLY 152 LEU 155 -0.84470
-115 ASP 153 LEU 155 -1.39153
-116 ASP 153 LEU 156 -0.64369
-117 HIS 154 LEU 156 -1.13619
-118 HIS 154 HIS 157 -0.56764
-119 LEU 155 HIS 157 -0.99494
-120 LEU 155 SER 158 -0.45842
-121 LEU 156 SER 158 -0.86132
-122 LEU 156 THR 159 -0.47412
-123 HIS 157 THR 159 -0.92124
-124 SER 158 ARG 160 -0.54302
-125 SER 158 LYS 161 -0.38900
-126 THR 159 LYS 161 -1.34444
-127 THR 159 GLN 162 -0.36152
-128 ARG 160 GLN 162 -0.56738
-129 LYS 161 VAL 163 -1.39821
-130 LYS 161 GLU 164 -0.45075
-131 GLN 162 GLU 164 -0.89616
-132 GLN 162 GLU 165 -0.36402
-133 VAL 163 GLU 165 -1.21142
-134 VAL 163 ALA 166 -0.42318
-135 GLU 164 ALA 166 -1.20837
-136 ALA 166 ASP 168 -0.99534
-137 ALA 166 LYS 169 -0.48155
-138 GLY 167 LYS 169 -0.68461
-139 PRO 171 ASP 173 -1.19959
-140 PRO 171 ASP 174 -0.61770
-141 ALA 172 ASP 174 -1.28854
-142 ALA 172 LYS 175 -0.46065
-143 ASP 173 LYS 175 -0.88415
-144 ASP 174 THR 176 -0.82814
-145 ASP 174 ALA 177 -0.33716
-146 LYS 175 ALA 177 -0.90644
-147 LYS 175 ILE 178 -0.43267
-148 THR 176 ILE 178 -1.00867
-149 THR 176 GLU 179 -0.37609
-150 ALA 177 GLU 179 -0.95729
-151 ALA 177 SER 180 -0.49150
-152 ILE 178 SER 180 -1.31166
-153 ILE 178 ALA 181 -0.59966
-154 GLU 179 ALA 181 -1.11726
-155 GLU 179 LEU 182 -0.45428
-156 SER 180 LEU 182 -1.11138
-157 SER 180 THR 183 -0.43929
-158 ALA 181 THR 183 -1.07964
-159 ALA 181 ALA 184 -0.47597
-160 LEU 182 ALA 184 -1.13121
-161 LEU 182 LEU 185 -0.47411
-162 THR 183 LEU 185 -1.10333
-163 THR 183 GLU 186 -0.43751
-164 ALA 184 GLU 186 -1.12816
-165 ALA 184 THR 187 -0.60740
-166 LEU 185 THR 187 -1.42159
-167 LEU 185 ALA 188 -0.60194
-168 GLU 186 ALA 188 -1.13670
-169 GLU 186 LEU 189 -0.37955
-170 THR 187 LEU 189 -1.06738
-171 ALA 188 LYS 190 -0.69200
-172 ASP 193 ALA 195 -1.00625
-173 ASP 193 ALA 196 -0.39972
-174 LYS 194 ALA 196 -1.17200
-175 LYS 194 ILE 197 -0.60531
-176 ALA 195 ILE 197 -1.36737
-177 ALA 195 GLU 198 -0.80496
-178 ALA 196 GLU 198 -1.37337
-179 ALA 196 ALA 199 -0.50217
-180 ILE 197 ALA 199 -0.92514
-181 ILE 197 LYS 200 -0.50073
-182 GLU 198 LYS 200 -1.23833
-183 GLU 198 MET 201 -0.40696
-184 ALA 199 MET 201 -0.87860
-185 ALA 199 GLN 202 -0.38805
-186 LYS 200 GLN 202 -1.45293
-187 LYS 200 GLU 203 -0.50678
-188 MET 201 GLU 203 -1.18466
-189 MET 201 LEU 204 -0.56510
-190 GLN 202 LEU 204 -1.66399
-191 GLN 202 ALA 205 -0.83510
-192 GLU 203 ALA 205 -1.47124
-193 GLU 203 GLN 206 -0.39962
-194 LEU 204 GLN 206 -0.88798
-195 LEU 204 VAL 207 -0.34817
-196 ALA 205 VAL 207 -0.64573
-197 SER 208 LYS 210 -0.95803
-198 SER 208 LEU 211 -0.41200
-199 GLN 209 LEU 211 -0.92569
-200 GLN 209 MET 212 -0.38484
-201 LYS 210 MET 212 -1.22555
-202 LYS 210 GLU 213 -0.52785
-203 LEU 211 GLU 213 -1.38060
-204 LEU 211 ILE 214 -0.76306
-205 MET 212 ILE 214 -1.35214
-206 MET 212 ALA 215 -0.61061
-207 GLU 213 ALA 215 -0.99012
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 173 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 88 91 98 95
-antiparallel beta 8 94 100 115 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 89 92 99 96
- beta 95 101 116 110
- helix 122 133
- helix 136 161
- helix 174 191
- helix 194 209
- helix 210 216
- roznica 0.379961191361805 1
- roznica 0.379648373506786 1
- roznica 0.379329200852394 1
- roznica 0.379004121450577 1
- roznica 0.378673577461049 1
- roznica 0.378338005012398 1
- roznica 0.377997834120888 1
- roznica 0.377653488661319 1
- roznica 0.377305386378126 1
- roznica 0.376953938941754 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 VAL 20 LYS 59
- 54 VAL 20 ARG 60
- 55 THR 23 ILE 25
- 56 ALA 26 ASN 28
- 57 LYS 27 THR 29
- 58 THR 30 PRO 32
- 59 ILE 31 ILE 91
- 60 ILE 31 ASP 92
- 61 PRO 32 ASP 90
- 62 PRO 32 ILE 91
- 63 THR 33 PHE 89
- 64 THR 33 ASP 90
- 65 LYS 34 THR 88
- 66 LYS 34 PHE 89
- 67 HIS 35 VAL 87
- 68 HIS 35 THR 88
- 69 SER 36 GLU 86
- 70 SER 36 VAL 87
- 71 GLN 37 GLU 86
- 72 VAL 38 GLN 84
- 73 VAL 38 ASN 218
- 74 PHE 39 PRO 83
- 75 PHE 39 GLN 84
- 76 PHE 39 ASN 218
- 77 PHE 39 ARG 219
- 78 PHE 39 LEU 220
- 79 SER 40 ARG 80
- 80 SER 40 GLY 81
- 81 SER 40 MET 82
- 82 SER 40 PRO 83
- 83 SER 40 ARG 219
- 84 SER 40 LEU 220
- 85 THR 41 ARG 80
- 86 THR 41 LEU 220
- 87 THR 41 LEU 221
- 88 ALA 42 ARG 80
- 89 GLU 43 ASN 45
- 90 GLU 43 PRO 79
- 91 ASP 44 GLN 46
- 92 ASP 44 PRO 77
- 93 ASP 44 ALA 78
- 94 ASP 44 PRO 79
- 95 ASN 45 SER 47
- 96 ASN 45 PRO 77
- 97 GLN 46 ALA 48
- 98 SER 47 ASP 73
- 99 SER 47 GLY 74
-100 ALA 48 ASN 71
-101 ALA 48 LEU 72
-102 ALA 48 ASP 73
-103 ALA 48 THR 223
-104 VAL 49 PHE 70
-105 VAL 49 ASN 71
-106 VAL 49 LEU 222
-107 VAL 49 THR 223
-108 SER 50 GLN 69
-109 SER 50 PHE 70
-110 ILE 51 GLY 68
-111 ILE 51 GLN 69
-112 ILE 51 PHE 70
-113 HIS 52 SER 66
-114 HIS 52 LEU 67
-115 HIS 52 GLY 68
-116 HIS 52 GLN 69
-117 VAL 53 LYS 65
-118 VAL 53 SER 66
-119 VAL 53 LEU 67
-120 LEU 54 ASN 64
-121 LEU 54 LYS 65
-122 LEU 54 SER 66
-123 GLN 55 ASN 64
-124 GLY 56 ARG 58
-125 GLU 57 LYS 59
-126 ARG 58 ARG 60
-127 LYS 59 ALA 61
-128 ARG 60 ALA 62
-129 ARG 60 ASP 63
-130 ALA 61 ASP 63
-131 ALA 62 ASN 64
-132 LYS 65 LEU 67
-133 SER 66 GLY 68
-134 ILE 75 PRO 77
-135 PRO 79 GLY 81
-136 ARG 80 MET 82
-137 GLY 81 PRO 83
-138 ILE 85 ALA 101
-139 ILE 85 LYS 102
-140 GLU 86 SER 100
-141 GLU 86 ALA 101
-142 VAL 87 VAL 99
-143 VAL 87 SER 100
-144 THR 88 HIS 98
-145 THR 88 VAL 99
-146 PHE 89 LEU 97
-147 PHE 89 HIS 98
-148 ASP 90 ILE 96
-149 ASP 90 LEU 97
-150 ILE 91 ALA 93
-151 ILE 91 ASP 94
-152 ILE 91 GLY 95
-153 ILE 91 ILE 96
-154 ILE 91 LEU 97
-155 ASP 92 ASP 94
-156 ASP 92 GLY 95
-157 ALA 93 GLY 95
-158 ASP 94 ILE 96
-159 GLY 95 LYS 115
-160 ILE 96 THR 113
-161 ILE 96 ILE 114
-162 ILE 96 LYS 115
-163 LEU 97 ILE 112
-164 LEU 97 THR 113
-165 HIS 98 LYS 111
-166 HIS 98 ILE 112
-167 HIS 98 THR 113
-168 VAL 99 GLN 110
-169 VAL 99 LYS 111
-170 SER 100 GLU 109
-171 SER 100 GLN 110
-172 ALA 101 LYS 108
-173 ALA 101 GLU 109
-174 LYS 102 LYS 104
-175 LYS 102 SER 106
-176 LYS 102 GLY 107
-177 LYS 102 LYS 108
-178 ASP 103 ASN 105
-179 ASP 103 SER 106
-180 LYS 104 SER 106
-181 ASN 105 GLY 107
-182 ILE 114 ALA 116
-183 LYS 115 SER 117
-184 ALA 116 SER 118
-185 LEU 120 GLU 122
-186 LEU 120 ASP 123
-187 LEU 120 GLU 124
-188 ASN 121 ASP 123
-189 ASN 121 GLU 124
-190 ASN 121 ILE 125
-191 GLU 122 GLU 124
-192 GLU 122 ILE 125
-193 GLU 122 GLN 126
-194 ASP 123 ILE 125
-195 ASP 123 GLN 126
-196 ASP 123 LYS 127
-197 GLU 124 GLN 126
-198 GLU 124 LYS 127
-199 ILE 125 LYS 127
-200 ILE 125 MET 128
-201 GLN 126 MET 128
-202 GLN 126 VAL 129
-203 GLN 126 ARG 130
-204 LYS 127 VAL 129
-205 LYS 127 ARG 130
-206 LYS 127 ASP 131
-207 MET 128 ARG 130
-208 MET 128 ASP 131
-209 VAL 129 ASP 131
-210 VAL 129 ALA 132
-211 ARG 130 ALA 132
-212 ARG 130 GLU 133
-213 ASP 131 GLU 133
-214 ASP 131 ALA 134
-215 ASP 131 ASN 135
-216 ALA 132 ALA 134
-217 ALA 132 ASN 135
-218 GLU 133 ASN 135
-219 ALA 134 ALA 136
-220 ASN 135 GLU 137
-221 ASN 135 ALA 138
-222 ASN 135 ASP 139
-223 ALA 136 ALA 138
-224 ALA 136 ASP 139
-225 GLU 137 ASP 139
-226 GLU 137 ARG 140
-227 GLU 137 LYS 141
-228 ALA 138 ARG 140
-229 ALA 138 LYS 141
-230 ALA 138 PHE 142
-231 ASP 139 LYS 141
-232 ASP 139 PHE 142
-233 ASP 139 GLU 143
-234 ARG 140 PHE 142
-235 ARG 140 GLU 143
-236 LYS 141 GLU 143
-237 LYS 141 GLU 144
-238 PHE 142 GLU 144
-239 PHE 142 LEU 145
-240 GLU 143 LEU 145
-241 GLU 143 VAL 146
-242 GLU 144 VAL 146
-243 GLU 144 GLN 147
-244 LEU 145 GLN 147
-245 LEU 145 THR 148
-246 LEU 145 ARG 149
-247 VAL 146 THR 148
-248 VAL 146 ARG 149
-249 VAL 146 ASN 150
-250 GLN 147 ARG 149
-251 GLN 147 ASN 150
-252 THR 148 ASN 150
-253 THR 148 GLN 151
-254 ARG 149 GLN 151
-255 ARG 149 GLY 152
-256 ASN 150 GLY 152
-257 ASN 150 ASP 153
-258 GLN 151 ASP 153
-259 GLN 151 HIS 154
-260 GLN 151 LEU 155
-261 GLY 152 HIS 154
-262 GLY 152 LEU 155
-263 GLY 152 LEU 156
-264 ASP 153 LEU 155
-265 ASP 153 LEU 156
-266 ASP 153 HIS 157
-267 HIS 154 LEU 156
-268 HIS 154 HIS 157
-269 HIS 154 SER 158
-270 LEU 155 HIS 157
-271 LEU 155 SER 158
-272 LEU 155 THR 159
-273 LEU 156 SER 158
-274 LEU 156 THR 159
-275 HIS 157 THR 159
-276 HIS 157 ARG 160
-277 SER 158 ARG 160
-278 SER 158 LYS 161
-279 SER 158 GLN 162
-280 THR 159 LYS 161
-281 THR 159 GLN 162
-282 ARG 160 GLN 162
-283 ARG 160 VAL 163
-284 LYS 161 VAL 163
-285 LYS 161 GLU 164
-286 GLN 162 GLU 164
-287 GLN 162 GLU 165
-288 VAL 163 GLU 165
-289 VAL 163 ALA 166
-290 GLU 164 ALA 166
-291 GLU 165 GLY 167
-292 ALA 166 ASP 168
-293 ALA 166 LYS 169
-294 GLY 167 LYS 169
-295 ASP 168 LEU 170
-296 LEU 170 ALA 172
-297 LEU 170 ASP 174
-298 PRO 171 ASP 173
-299 PRO 171 ASP 174
-300 PRO 171 LYS 175
-301 ALA 172 ASP 174
-302 ALA 172 LYS 175
-303 ASP 173 LYS 175
-304 ASP 173 THR 176
-305 ASP 174 THR 176
-306 ASP 174 ALA 177
-307 LYS 175 ALA 177
-308 LYS 175 ILE 178
-309 THR 176 ILE 178
-310 THR 176 GLU 179
-311 ALA 177 GLU 179
-312 ALA 177 SER 180
-313 ALA 177 ALA 181
-314 ILE 178 SER 180
-315 ILE 178 ALA 181
-316 ILE 178 LEU 182
-317 GLU 179 ALA 181
-318 GLU 179 LEU 182
-319 SER 180 LEU 182
-320 SER 180 THR 183
-321 ALA 181 THR 183
-322 ALA 181 ALA 184
-323 LEU 182 ALA 184
-324 LEU 182 LEU 185
-325 THR 183 LEU 185
-326 THR 183 GLU 186
-327 THR 183 THR 187
-328 ALA 184 GLU 186
-329 ALA 184 THR 187
-330 ALA 184 ALA 188
-331 LEU 185 THR 187
-332 LEU 185 ALA 188
-333 GLU 186 ALA 188
-334 GLU 186 LEU 189
-335 THR 187 LEU 189
-336 THR 187 LYS 190
-337 ALA 188 LYS 190
-338 LEU 189 GLY 191
-339 GLY 191 ASP 193
-340 GLU 192 LYS 194
-341 ASP 193 ALA 195
-342 ASP 193 ALA 196
-343 LYS 194 ALA 196
-344 LYS 194 ILE 197
-345 LYS 194 GLU 198
-346 ALA 195 ILE 197
-347 ALA 195 GLU 198
-348 ALA 195 ALA 199
-349 ALA 196 GLU 198
-350 ALA 196 ALA 199
-351 ALA 196 LYS 200
-352 ILE 197 ALA 199
-353 ILE 197 LYS 200
-354 ILE 197 MET 201
-355 GLU 198 LYS 200
-356 GLU 198 MET 201
-357 ALA 199 MET 201
-358 ALA 199 GLN 202
-359 LYS 200 GLN 202
-360 LYS 200 GLU 203
-361 MET 201 GLU 203
-362 MET 201 LEU 204
-363 MET 201 ALA 205
-364 GLN 202 LEU 204
-365 GLN 202 ALA 205
-366 GLN 202 GLN 206
-367 GLU 203 ALA 205
-368 GLU 203 GLN 206
-369 LEU 204 GLN 206
-370 LEU 204 VAL 207
-371 ALA 205 VAL 207
-372 ALA 205 SER 208
-373 GLN 206 SER 208
-374 VAL 207 GLN 209
-375 SER 208 LYS 210
-376 SER 208 LEU 211
-377 GLN 209 LEU 211
-378 GLN 209 MET 212
-379 LYS 210 MET 212
-380 LYS 210 GLU 213
-381 LYS 210 ILE 214
-382 LEU 211 GLU 213
-383 LEU 211 ILE 214
-384 LEU 211 ALA 215
-385 MET 212 ILE 214
-386 MET 212 ALA 215
-387 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -212.311994085897
- VDW energy between peptide-group centers: -390.899959324844
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.48031
- 2 VAL 7 ASN 28 -0.58037
- 3 VAL 7 THR 29 -0.59604
- 4 PRO 9 LYS 27 -0.36978
- 5 LEU 10 ALA 26 -0.41440
- 6 LEU 10 GLN 55 -0.50367
- 7 LEU 10 GLY 56 -0.30728
- 8 SER 11 ILE 25 -0.73756
- 9 SER 11 GLN 55 -0.83932
- 10 LEU 12 THR 23 -0.48838
- 11 LEU 12 LEU 24 -0.41056
- 12 LEU 12 LEU 54 -0.65807
- 13 GLY 13 MET 21 -0.34350
- 14 GLY 13 THR 22 -0.43253
- 15 GLY 13 VAL 53 -0.56386
- 16 ILE 14 MET 21 -0.43160
- 17 GLU 15 GLY 19 -0.46874
- 18 GLU 15 VAL 20 -0.86727
- 19 THR 16 GLY 18 -1.27951
- 20 GLY 19 ARG 60 -0.64727
- 21 VAL 20 LYS 59 -0.44327
- 22 VAL 20 ARG 60 -0.56327
- 23 ALA 26 ASN 28 -0.52201
- 24 PRO 32 ILE 91 -0.36045
- 25 THR 33 ASP 90 -0.47404
- 26 LYS 34 THR 88 -0.32298
- 27 LYS 34 PHE 89 -0.46194
- 28 HIS 35 THR 88 -0.44563
- 29 SER 36 VAL 87 -0.39080
- 30 PHE 39 ARG 219 -0.73866
- 31 SER 40 LEU 220 -0.33013
- 32 THR 41 ARG 80 -0.30807
- 33 THR 41 LEU 220 -0.32979
- 34 GLU 43 ASN 45 -0.74823
- 35 GLU 43 PRO 79 -0.58450
- 36 ASP 44 ALA 78 -0.30322
- 37 SER 47 ASP 73 -0.33104
- 38 SER 47 GLY 74 -0.35788
- 39 ALA 48 LEU 72 -0.47630
- 40 VAL 49 THR 223 -0.80267
- 41 SER 50 PHE 70 -0.80462
- 42 ILE 51 GLN 69 -1.04185
- 43 HIS 52 GLY 68 -0.62610
- 44 VAL 53 SER 66 -0.84771
- 45 LEU 54 ASN 64 -0.32768
- 46 LEU 54 LYS 65 -0.53971
- 47 GLN 55 ASN 64 -0.31154
- 48 ARG 60 ALA 62 -0.92041
- 49 ALA 61 ASP 63 -0.91796
- 50 ILE 85 ALA 101 -0.43259
- 51 GLU 86 ALA 101 -0.33036
- 52 PHE 89 HIS 98 -0.40932
- 53 ASP 90 LEU 97 -0.59942
- 54 ILE 91 GLY 95 -0.44160
- 55 ILE 91 ILE 96 -0.44984
- 56 ASP 92 ASP 94 -0.81784
- 57 GLY 95 LYS 115 -0.30691
- 58 ILE 96 ILE 114 -0.34730
- 59 LEU 97 THR 113 -0.60208
- 60 HIS 98 ILE 112 -0.61761
- 61 VAL 99 LYS 111 -0.48614
- 62 SER 100 GLU 109 -0.37041
- 63 SER 100 GLN 110 -0.56480
- 64 ALA 101 LYS 108 -0.30726
- 65 LYS 102 GLY 107 -0.44755
- 66 ASP 103 ASN 105 -0.72646
- 67 LYS 115 SER 117 -0.91452
- 68 LEU 120 GLU 124 -0.44492
- 69 ASN 121 ASP 123 -1.09600
- 70 ASN 121 GLU 124 -0.66052
- 71 GLU 122 GLU 124 -1.61318
- 72 GLU 122 ILE 125 -0.59222
- 73 ASP 123 ILE 125 -1.11288
- 74 ASP 123 GLN 126 -0.51862
- 75 GLU 124 GLN 126 -1.52094
- 76 GLU 124 LYS 127 -0.68672
- 77 ILE 125 LYS 127 -1.51330
- 78 ILE 125 MET 128 -0.41409
- 79 GLN 126 MET 128 -1.18692
- 80 GLN 126 VAL 129 -0.63713
- 81 LYS 127 VAL 129 -1.46663
- 82 LYS 127 ARG 130 -0.46528
- 83 MET 128 ARG 130 -0.72238
- 84 MET 128 ASP 131 -0.39931
- 85 VAL 129 ASP 131 -1.05484
- 86 ARG 130 ALA 132 -0.54780
- 87 ASP 131 GLU 133 -1.38260
- 88 ASP 131 ALA 134 -0.45085
- 89 ALA 132 ALA 134 -0.91939
- 90 ALA 132 ASN 135 -0.60293
- 91 GLU 133 ASN 135 -1.46784
- 92 ASN 135 GLU 137 -1.30946
- 93 ASN 135 ALA 138 -0.52719
- 94 ALA 136 ALA 138 -1.06532
- 95 ALA 136 ASP 139 -0.51653
- 96 GLU 137 ASP 139 -1.69765
- 97 GLU 137 ARG 140 -0.56428
- 98 ALA 138 ARG 140 -1.17424
- 99 ALA 138 LYS 141 -0.57979
-100 ASP 139 LYS 141 -1.20048
-101 ASP 139 PHE 142 -0.43292
-102 ARG 140 PHE 142 -0.80192
-103 ARG 140 GLU 143 -0.51783
-104 LYS 141 GLU 143 -1.53455
-105 LYS 141 GLU 144 -0.41217
-106 PHE 142 GLU 144 -0.82059
-107 PHE 142 LEU 145 -0.36641
-108 GLU 143 LEU 145 -1.44149
-109 GLU 143 VAL 146 -0.40044
-110 GLU 144 VAL 146 -0.74091
-111 GLU 144 GLN 147 -0.35602
-112 LEU 145 GLN 147 -1.06973
-113 LEU 145 THR 148 -0.37020
-114 VAL 146 THR 148 -0.68746
-115 VAL 146 ARG 149 -0.43101
-116 GLN 147 ARG 149 -1.15400
-117 GLN 147 ASN 150 -0.43459
-118 THR 148 ASN 150 -0.90912
-119 THR 148 GLN 151 -0.33157
-120 ARG 149 GLN 151 -1.49110
-121 ARG 149 GLY 152 -0.47649
-122 ASN 150 GLY 152 -1.00064
-123 ASN 150 ASP 153 -0.35401
-124 GLN 151 ASP 153 -1.10921
-125 GLN 151 HIS 154 -0.58655
-126 GLY 152 HIS 154 -1.80403
-127 GLY 152 LEU 155 -0.84765
-128 ASP 153 LEU 155 -1.39550
-129 ASP 153 LEU 156 -0.64116
-130 HIS 154 LEU 156 -1.12688
-131 HIS 154 HIS 157 -0.56674
-132 LEU 155 HIS 157 -0.99724
-133 LEU 155 SER 158 -0.46022
-134 LEU 156 SER 158 -0.86237
-135 LEU 156 THR 159 -0.47111
-136 HIS 157 THR 159 -0.92446
-137 SER 158 ARG 160 -0.55476
-138 SER 158 LYS 161 -0.40014
-139 THR 159 LYS 161 -1.37432
-140 THR 159 GLN 162 -0.36503
-141 ARG 160 GLN 162 -0.56910
-142 LYS 161 VAL 163 -1.33979
-143 LYS 161 GLU 164 -0.44517
-144 GLN 162 GLU 164 -0.91783
-145 GLN 162 GLU 165 -0.36938
-146 VAL 163 GLU 165 -1.22253
-147 VAL 163 ALA 166 -0.42117
-148 GLU 164 ALA 166 -1.18246
-149 ALA 166 ASP 168 -0.99035
-150 ALA 166 LYS 169 -0.47876
-151 GLY 167 LYS 169 -0.68288
-152 PRO 171 ASP 173 -1.20894
-153 PRO 171 ASP 174 -0.62125
-154 ALA 172 ASP 174 -1.29555
-155 ALA 172 LYS 175 -0.46197
-156 ASP 173 LYS 175 -0.88312
-157 ASP 174 THR 176 -0.83538
-158 ASP 174 ALA 177 -0.33982
-159 LYS 175 ALA 177 -0.91116
-160 LYS 175 ILE 178 -0.43309
-161 THR 176 ILE 178 -1.00476
-162 THR 176 GLU 179 -0.37511
-163 ALA 177 GLU 179 -0.95222
-164 ALA 177 SER 180 -0.48615
-165 ILE 178 SER 180 -1.30640
-166 ILE 178 ALA 181 -0.60168
-167 GLU 179 ALA 181 -1.13262
-168 GLU 179 LEU 182 -0.45785
-169 SER 180 LEU 182 -1.11300
-170 SER 180 THR 183 -0.43876
-171 ALA 181 THR 183 -1.07901
-172 ALA 181 ALA 184 -0.47613
-173 LEU 182 ALA 184 -1.12916
-174 LEU 182 LEU 185 -0.47218
-175 THR 183 LEU 185 -1.10091
-176 THR 183 GLU 186 -0.43614
-177 ALA 184 GLU 186 -1.12414
-178 ALA 184 THR 187 -0.61082
-179 LEU 185 THR 187 -1.43001
-180 LEU 185 ALA 188 -0.60720
-181 GLU 186 ALA 188 -1.14855
-182 GLU 186 LEU 189 -0.38148
-183 THR 187 LEU 189 -1.05866
-184 ALA 188 LYS 190 -0.69070
-185 ASP 193 ALA 195 -1.00495
-186 ASP 193 ALA 196 -0.40184
-187 LYS 194 ALA 196 -1.19023
-188 LYS 194 ILE 197 -0.60882
-189 ALA 195 ILE 197 -1.36270
-190 ALA 195 GLU 198 -0.79654
-191 ALA 196 GLU 198 -1.35931
-192 ALA 196 ALA 199 -0.50430
-193 ILE 197 ALA 199 -0.93478
-194 ILE 197 LYS 200 -0.50995
-195 GLU 198 LYS 200 -1.26202
-196 GLU 198 MET 201 -0.40955
-197 ALA 199 MET 201 -0.87299
-198 ALA 199 GLN 202 -0.38542
-199 LYS 200 GLN 202 -1.41933
-200 LYS 200 GLU 203 -0.50026
-201 MET 201 GLU 203 -1.19003
-202 MET 201 LEU 204 -0.56599
-203 GLN 202 LEU 204 -1.67388
-204 GLN 202 ALA 205 -0.84143
-205 GLU 203 ALA 205 -1.47832
-206 GLU 203 GLN 206 -0.40049
-207 LEU 204 GLN 206 -0.89493
-208 LEU 204 VAL 207 -0.34966
-209 ALA 205 VAL 207 -0.64811
-210 SER 208 LYS 210 -0.94668
-211 SER 208 LEU 211 -0.41380
-212 GLN 209 LEU 211 -0.94257
-213 GLN 209 MET 212 -0.38936
-214 LYS 210 MET 212 -1.22848
-215 LYS 210 GLU 213 -0.52935
-216 LEU 211 GLU 213 -1.37561
-217 LEU 211 ILE 214 -0.76156
-218 MET 212 ILE 214 -1.35358
-219 MET 212 ALA 215 -0.60737
-220 GLU 213 ALA 215 -0.98954
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.48031
- 2 VAL 7 THR 29 -0.59604
- 3 PRO 9 LYS 27 -0.36978
- 4 LEU 10 ALA 26 -0.41440
- 5 LEU 10 GLY 56 -0.30728
- 6 SER 11 ILE 25 -0.73756
- 7 SER 11 GLN 55 -0.83932
- 8 LEU 12 THR 23 -0.48838
- 9 LEU 12 LEU 54 -0.65807
- 10 GLY 13 THR 22 -0.43253
- 11 GLY 13 VAL 53 -0.56386
- 12 ILE 14 MET 21 -0.43160
- 13 GLU 15 VAL 20 -0.86727
- 14 THR 16 GLY 18 -1.27951
- 15 GLY 19 ARG 60 -0.64727
- 16 VAL 20 LYS 59 -0.44327
- 17 ALA 26 ASN 28 -0.52201
- 18 PRO 32 ILE 91 -0.36045
- 19 THR 33 ASP 90 -0.47404
- 20 LYS 34 PHE 89 -0.46194
- 21 HIS 35 THR 88 -0.44563
- 22 SER 36 VAL 87 -0.39080
- 23 PHE 39 ARG 219 -0.73866
- 24 SER 40 LEU 220 -0.33013
- 25 THR 41 ARG 80 -0.30807
- 26 GLU 43 ASN 45 -0.74823
- 27 GLU 43 PRO 79 -0.58450
- 28 ASP 44 ALA 78 -0.30322
- 29 SER 47 GLY 74 -0.35788
- 30 ALA 48 LEU 72 -0.47630
- 31 VAL 49 THR 223 -0.80267
- 32 SER 50 PHE 70 -0.80462
- 33 ILE 51 GLN 69 -1.04185
- 34 HIS 52 GLY 68 -0.62610
- 35 VAL 53 SER 66 -0.84771
- 36 LEU 54 LYS 65 -0.53971
- 37 GLN 55 ASN 64 -0.31154
- 38 ARG 60 ALA 62 -0.92041
- 39 ALA 61 ASP 63 -0.91796
- 40 ILE 85 ALA 101 -0.43259
- 41 PHE 89 HIS 98 -0.40932
- 42 ASP 90 LEU 97 -0.59942
- 43 ILE 91 ILE 96 -0.44984
- 44 ASP 92 ASP 94 -0.81784
- 45 GLY 95 LYS 115 -0.30691
- 46 ILE 96 ILE 114 -0.34730
- 47 LEU 97 THR 113 -0.60208
- 48 HIS 98 ILE 112 -0.61761
- 49 VAL 99 LYS 111 -0.48614
- 50 SER 100 GLN 110 -0.56480
- 51 ALA 101 LYS 108 -0.30726
- 52 LYS 102 GLY 107 -0.44755
- 53 ASP 103 ASN 105 -0.72646
- 54 LYS 115 SER 117 -0.91452
- 55 LEU 120 GLU 124 -0.44492
- 56 ASN 121 ASP 123 -1.09600
- 57 ASN 121 GLU 124 -0.66052
- 58 GLU 122 GLU 124 -1.61318
- 59 GLU 122 ILE 125 -0.59222
- 60 ASP 123 ILE 125 -1.11288
- 61 ASP 123 GLN 126 -0.51862
- 62 GLU 124 GLN 126 -1.52094
- 63 GLU 124 LYS 127 -0.68672
- 64 ILE 125 LYS 127 -1.51330
- 65 ILE 125 MET 128 -0.41409
- 66 GLN 126 MET 128 -1.18692
- 67 GLN 126 VAL 129 -0.63713
- 68 LYS 127 VAL 129 -1.46663
- 69 LYS 127 ARG 130 -0.46528
- 70 MET 128 ARG 130 -0.72238
- 71 MET 128 ASP 131 -0.39931
- 72 VAL 129 ASP 131 -1.05484
- 73 ARG 130 ALA 132 -0.54780
- 74 ASP 131 GLU 133 -1.38260
- 75 ASP 131 ALA 134 -0.45085
- 76 ALA 132 ALA 134 -0.91939
- 77 ALA 132 ASN 135 -0.60293
- 78 GLU 133 ASN 135 -1.46784
- 79 ASN 135 GLU 137 -1.30946
- 80 ASN 135 ALA 138 -0.52719
- 81 ALA 136 ALA 138 -1.06532
- 82 ALA 136 ASP 139 -0.51653
- 83 GLU 137 ASP 139 -1.69765
- 84 GLU 137 ARG 140 -0.56428
- 85 ALA 138 ARG 140 -1.17424
- 86 ALA 138 LYS 141 -0.57979
- 87 ASP 139 LYS 141 -1.20048
- 88 ASP 139 PHE 142 -0.43292
- 89 ARG 140 PHE 142 -0.80192
- 90 ARG 140 GLU 143 -0.51783
- 91 LYS 141 GLU 143 -1.53455
- 92 LYS 141 GLU 144 -0.41217
- 93 PHE 142 GLU 144 -0.82059
- 94 PHE 142 LEU 145 -0.36641
- 95 GLU 143 LEU 145 -1.44149
- 96 GLU 143 VAL 146 -0.40044
- 97 GLU 144 VAL 146 -0.74091
- 98 GLU 144 GLN 147 -0.35602
- 99 LEU 145 GLN 147 -1.06973
-100 LEU 145 THR 148 -0.37020
-101 VAL 146 THR 148 -0.68746
-102 VAL 146 ARG 149 -0.43101
-103 GLN 147 ARG 149 -1.15400
-104 GLN 147 ASN 150 -0.43459
-105 THR 148 ASN 150 -0.90912
-106 THR 148 GLN 151 -0.33157
-107 ARG 149 GLN 151 -1.49110
-108 ARG 149 GLY 152 -0.47649
-109 ASN 150 GLY 152 -1.00064
-110 ASN 150 ASP 153 -0.35401
-111 GLN 151 ASP 153 -1.10921
-112 GLN 151 HIS 154 -0.58655
-113 GLY 152 HIS 154 -1.80403
-114 GLY 152 LEU 155 -0.84765
-115 ASP 153 LEU 155 -1.39550
-116 ASP 153 LEU 156 -0.64116
-117 HIS 154 LEU 156 -1.12688
-118 HIS 154 HIS 157 -0.56674
-119 LEU 155 HIS 157 -0.99724
-120 LEU 155 SER 158 -0.46022
-121 LEU 156 SER 158 -0.86237
-122 LEU 156 THR 159 -0.47111
-123 HIS 157 THR 159 -0.92446
-124 SER 158 ARG 160 -0.55476
-125 SER 158 LYS 161 -0.40014
-126 THR 159 LYS 161 -1.37432
-127 THR 159 GLN 162 -0.36503
-128 ARG 160 GLN 162 -0.56910
-129 LYS 161 VAL 163 -1.33979
-130 LYS 161 GLU 164 -0.44517
-131 GLN 162 GLU 164 -0.91783
-132 GLN 162 GLU 165 -0.36938
-133 VAL 163 GLU 165 -1.22253
-134 VAL 163 ALA 166 -0.42117
-135 GLU 164 ALA 166 -1.18246
-136 ALA 166 ASP 168 -0.99035
-137 ALA 166 LYS 169 -0.47876
-138 GLY 167 LYS 169 -0.68288
-139 PRO 171 ASP 173 -1.20894
-140 PRO 171 ASP 174 -0.62125
-141 ALA 172 ASP 174 -1.29555
-142 ALA 172 LYS 175 -0.46197
-143 ASP 173 LYS 175 -0.88312
-144 ASP 174 THR 176 -0.83538
-145 ASP 174 ALA 177 -0.33982
-146 LYS 175 ALA 177 -0.91116
-147 LYS 175 ILE 178 -0.43309
-148 THR 176 ILE 178 -1.00476
-149 THR 176 GLU 179 -0.37511
-150 ALA 177 GLU 179 -0.95222
-151 ALA 177 SER 180 -0.48615
-152 ILE 178 SER 180 -1.30640
-153 ILE 178 ALA 181 -0.60168
-154 GLU 179 ALA 181 -1.13262
-155 GLU 179 LEU 182 -0.45785
-156 SER 180 LEU 182 -1.11300
-157 SER 180 THR 183 -0.43876
-158 ALA 181 THR 183 -1.07901
-159 ALA 181 ALA 184 -0.47613
-160 LEU 182 ALA 184 -1.12916
-161 LEU 182 LEU 185 -0.47218
-162 THR 183 LEU 185 -1.10091
-163 THR 183 GLU 186 -0.43614
-164 ALA 184 GLU 186 -1.12414
-165 ALA 184 THR 187 -0.61082
-166 LEU 185 THR 187 -1.43001
-167 LEU 185 ALA 188 -0.60720
-168 GLU 186 ALA 188 -1.14855
-169 GLU 186 LEU 189 -0.38148
-170 THR 187 LEU 189 -1.05866
-171 ALA 188 LYS 190 -0.69070
-172 ASP 193 ALA 195 -1.00495
-173 ASP 193 ALA 196 -0.40184
-174 LYS 194 ALA 196 -1.19023
-175 LYS 194 ILE 197 -0.60882
-176 ALA 195 ILE 197 -1.36270
-177 ALA 195 GLU 198 -0.79654
-178 ALA 196 GLU 198 -1.35931
-179 ALA 196 ALA 199 -0.50430
-180 ILE 197 ALA 199 -0.93478
-181 ILE 197 LYS 200 -0.50995
-182 GLU 198 LYS 200 -1.26202
-183 GLU 198 MET 201 -0.40955
-184 ALA 199 MET 201 -0.87299
-185 ALA 199 GLN 202 -0.38542
-186 LYS 200 GLN 202 -1.41933
-187 LYS 200 GLU 203 -0.50026
-188 MET 201 GLU 203 -1.19003
-189 MET 201 LEU 204 -0.56599
-190 GLN 202 LEU 204 -1.67388
-191 GLN 202 ALA 205 -0.84143
-192 GLU 203 ALA 205 -1.47832
-193 GLU 203 GLN 206 -0.40049
-194 LEU 204 GLN 206 -0.89493
-195 LEU 204 VAL 207 -0.34966
-196 ALA 205 VAL 207 -0.64811
-197 SER 208 LYS 210 -0.94668
-198 SER 208 LEU 211 -0.41380
-199 GLN 209 LEU 211 -0.94257
-200 GLN 209 MET 212 -0.38936
-201 LYS 210 MET 212 -1.22848
-202 LYS 210 GLU 213 -0.52935
-203 LEU 211 GLU 213 -1.37561
-204 LEU 211 ILE 214 -0.76156
-205 MET 212 ILE 214 -1.35358
-206 MET 212 ALA 215 -0.60737
-207 GLU 213 ALA 215 -0.98954
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 173 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 88 91 98 95
-antiparallel beta 8 94 100 115 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 89 92 99 96
- beta 95 101 116 110
- helix 122 133
- helix 136 161
- helix 174 191
- helix 194 209
- helix 210 216
- roznica 0.376599583591012 1
- roznica 0.376242688459975 1
- roznica 0.375883647615408 1
- roznica 0.375522849537215 1
- roznica 0.375160677249440 1
- roznica 0.374797508430019 1
- roznica 0.374433715504115 1
- roznica 0.374069665687950 1
- roznica 0.373705720993238 1
- roznica 0.373342238191274 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 VAL 20 LYS 59
- 54 VAL 20 ARG 60
- 55 THR 23 ILE 25
- 56 ALA 26 ASN 28
- 57 LYS 27 THR 29
- 58 THR 30 PRO 32
- 59 ILE 31 ILE 91
- 60 ILE 31 ASP 92
- 61 PRO 32 ASP 90
- 62 PRO 32 ILE 91
- 63 THR 33 PHE 89
- 64 THR 33 ASP 90
- 65 LYS 34 THR 88
- 66 LYS 34 PHE 89
- 67 HIS 35 VAL 87
- 68 HIS 35 THR 88
- 69 SER 36 GLU 86
- 70 SER 36 VAL 87
- 71 GLN 37 GLU 86
- 72 VAL 38 GLN 84
- 73 VAL 38 ASN 218
- 74 PHE 39 PRO 83
- 75 PHE 39 GLN 84
- 76 PHE 39 ASN 218
- 77 PHE 39 ARG 219
- 78 PHE 39 LEU 220
- 79 SER 40 ARG 80
- 80 SER 40 GLY 81
- 81 SER 40 MET 82
- 82 SER 40 PRO 83
- 83 SER 40 ARG 219
- 84 SER 40 LEU 220
- 85 THR 41 ARG 80
- 86 THR 41 LEU 220
- 87 THR 41 LEU 221
- 88 ALA 42 ARG 80
- 89 GLU 43 ASN 45
- 90 GLU 43 PRO 79
- 91 ASP 44 GLN 46
- 92 ASP 44 PRO 77
- 93 ASP 44 ALA 78
- 94 ASP 44 PRO 79
- 95 ASN 45 SER 47
- 96 ASN 45 PRO 77
- 97 GLN 46 ALA 48
- 98 SER 47 ASP 73
- 99 SER 47 GLY 74
-100 ALA 48 ASN 71
-101 ALA 48 LEU 72
-102 ALA 48 ASP 73
-103 ALA 48 THR 223
-104 VAL 49 PHE 70
-105 VAL 49 ASN 71
-106 VAL 49 LEU 222
-107 VAL 49 THR 223
-108 SER 50 GLN 69
-109 SER 50 PHE 70
-110 ILE 51 GLY 68
-111 ILE 51 GLN 69
-112 ILE 51 PHE 70
-113 HIS 52 SER 66
-114 HIS 52 LEU 67
-115 HIS 52 GLY 68
-116 HIS 52 GLN 69
-117 VAL 53 LYS 65
-118 VAL 53 SER 66
-119 VAL 53 LEU 67
-120 LEU 54 ASN 64
-121 LEU 54 LYS 65
-122 LEU 54 SER 66
-123 GLN 55 ASN 64
-124 GLY 56 ARG 58
-125 GLU 57 LYS 59
-126 ARG 58 ARG 60
-127 LYS 59 ALA 61
-128 ARG 60 ALA 62
-129 ARG 60 ASP 63
-130 ALA 61 ASP 63
-131 ALA 62 ASN 64
-132 LYS 65 LEU 67
-133 SER 66 GLY 68
-134 ILE 75 PRO 77
-135 PRO 79 GLY 81
-136 ARG 80 MET 82
-137 GLY 81 PRO 83
-138 ILE 85 ALA 101
-139 ILE 85 LYS 102
-140 GLU 86 SER 100
-141 GLU 86 ALA 101
-142 VAL 87 VAL 99
-143 VAL 87 SER 100
-144 THR 88 HIS 98
-145 THR 88 VAL 99
-146 PHE 89 LEU 97
-147 PHE 89 HIS 98
-148 ASP 90 ILE 96
-149 ASP 90 LEU 97
-150 ILE 91 ALA 93
-151 ILE 91 ASP 94
-152 ILE 91 GLY 95
-153 ILE 91 ILE 96
-154 ILE 91 LEU 97
-155 ASP 92 ASP 94
-156 ASP 92 GLY 95
-157 ALA 93 GLY 95
-158 ASP 94 ILE 96
-159 GLY 95 LYS 115
-160 ILE 96 THR 113
-161 ILE 96 ILE 114
-162 ILE 96 LYS 115
-163 LEU 97 ILE 112
-164 LEU 97 THR 113
-165 HIS 98 LYS 111
-166 HIS 98 ILE 112
-167 HIS 98 THR 113
-168 VAL 99 GLN 110
-169 VAL 99 LYS 111
-170 SER 100 GLU 109
-171 SER 100 GLN 110
-172 ALA 101 LYS 108
-173 ALA 101 GLU 109
-174 LYS 102 LYS 104
-175 LYS 102 SER 106
-176 LYS 102 GLY 107
-177 LYS 102 LYS 108
-178 ASP 103 ASN 105
-179 ASP 103 SER 106
-180 LYS 104 SER 106
-181 ASN 105 GLY 107
-182 ILE 114 ALA 116
-183 LYS 115 SER 117
-184 ALA 116 SER 118
-185 LEU 120 GLU 122
-186 LEU 120 ASP 123
-187 LEU 120 GLU 124
-188 ASN 121 ASP 123
-189 ASN 121 GLU 124
-190 ASN 121 ILE 125
-191 GLU 122 GLU 124
-192 GLU 122 ILE 125
-193 GLU 122 GLN 126
-194 ASP 123 ILE 125
-195 ASP 123 GLN 126
-196 ASP 123 LYS 127
-197 GLU 124 GLN 126
-198 GLU 124 LYS 127
-199 ILE 125 LYS 127
-200 ILE 125 MET 128
-201 GLN 126 MET 128
-202 GLN 126 VAL 129
-203 GLN 126 ARG 130
-204 LYS 127 VAL 129
-205 LYS 127 ARG 130
-206 LYS 127 ASP 131
-207 MET 128 ARG 130
-208 MET 128 ASP 131
-209 VAL 129 ASP 131
-210 VAL 129 ALA 132
-211 ARG 130 ALA 132
-212 ARG 130 GLU 133
-213 ASP 131 GLU 133
-214 ASP 131 ALA 134
-215 ASP 131 ASN 135
-216 ALA 132 ALA 134
-217 ALA 132 ASN 135
-218 GLU 133 ASN 135
-219 ALA 134 ALA 136
-220 ASN 135 GLU 137
-221 ASN 135 ALA 138
-222 ASN 135 ASP 139
-223 ALA 136 ALA 138
-224 ALA 136 ASP 139
-225 GLU 137 ASP 139
-226 GLU 137 ARG 140
-227 GLU 137 LYS 141
-228 ALA 138 ARG 140
-229 ALA 138 LYS 141
-230 ALA 138 PHE 142
-231 ASP 139 LYS 141
-232 ASP 139 PHE 142
-233 ASP 139 GLU 143
-234 ARG 140 PHE 142
-235 ARG 140 GLU 143
-236 LYS 141 GLU 143
-237 LYS 141 GLU 144
-238 PHE 142 GLU 144
-239 PHE 142 LEU 145
-240 GLU 143 LEU 145
-241 GLU 143 VAL 146
-242 GLU 144 VAL 146
-243 GLU 144 GLN 147
-244 LEU 145 GLN 147
-245 LEU 145 THR 148
-246 LEU 145 ARG 149
-247 VAL 146 THR 148
-248 VAL 146 ARG 149
-249 VAL 146 ASN 150
-250 GLN 147 ARG 149
-251 GLN 147 ASN 150
-252 THR 148 ASN 150
-253 THR 148 GLN 151
-254 ARG 149 GLN 151
-255 ARG 149 GLY 152
-256 ASN 150 GLY 152
-257 ASN 150 ASP 153
-258 GLN 151 ASP 153
-259 GLN 151 HIS 154
-260 GLN 151 LEU 155
-261 GLY 152 HIS 154
-262 GLY 152 LEU 155
-263 GLY 152 LEU 156
-264 ASP 153 LEU 155
-265 ASP 153 LEU 156
-266 ASP 153 HIS 157
-267 HIS 154 LEU 156
-268 HIS 154 HIS 157
-269 HIS 154 SER 158
-270 LEU 155 HIS 157
-271 LEU 155 SER 158
-272 LEU 155 THR 159
-273 LEU 156 SER 158
-274 LEU 156 THR 159
-275 HIS 157 THR 159
-276 HIS 157 ARG 160
-277 SER 158 ARG 160
-278 SER 158 LYS 161
-279 SER 158 GLN 162
-280 THR 159 LYS 161
-281 THR 159 GLN 162
-282 ARG 160 GLN 162
-283 ARG 160 VAL 163
-284 LYS 161 VAL 163
-285 LYS 161 GLU 164
-286 GLN 162 GLU 164
-287 GLN 162 GLU 165
-288 VAL 163 GLU 165
-289 VAL 163 ALA 166
-290 GLU 164 ALA 166
-291 GLU 165 GLY 167
-292 ALA 166 ASP 168
-293 ALA 166 LYS 169
-294 GLY 167 LYS 169
-295 ASP 168 LEU 170
-296 LEU 170 ALA 172
-297 LEU 170 ASP 174
-298 PRO 171 ASP 173
-299 PRO 171 ASP 174
-300 PRO 171 LYS 175
-301 ALA 172 ASP 174
-302 ALA 172 LYS 175
-303 ASP 173 LYS 175
-304 ASP 173 THR 176
-305 ASP 174 THR 176
-306 ASP 174 ALA 177
-307 LYS 175 ALA 177
-308 LYS 175 ILE 178
-309 THR 176 ILE 178
-310 THR 176 GLU 179
-311 ALA 177 GLU 179
-312 ALA 177 SER 180
-313 ALA 177 ALA 181
-314 ILE 178 SER 180
-315 ILE 178 ALA 181
-316 ILE 178 LEU 182
-317 GLU 179 ALA 181
-318 GLU 179 LEU 182
-319 SER 180 LEU 182
-320 SER 180 THR 183
-321 ALA 181 THR 183
-322 ALA 181 ALA 184
-323 LEU 182 ALA 184
-324 LEU 182 LEU 185
-325 THR 183 LEU 185
-326 THR 183 GLU 186
-327 THR 183 THR 187
-328 ALA 184 GLU 186
-329 ALA 184 THR 187
-330 ALA 184 ALA 188
-331 LEU 185 THR 187
-332 LEU 185 ALA 188
-333 GLU 186 ALA 188
-334 GLU 186 LEU 189
-335 THR 187 LEU 189
-336 THR 187 LYS 190
-337 ALA 188 LYS 190
-338 LEU 189 GLY 191
-339 GLY 191 ASP 193
-340 GLU 192 LYS 194
-341 ASP 193 ALA 195
-342 ASP 193 ALA 196
-343 LYS 194 ALA 196
-344 LYS 194 ILE 197
-345 LYS 194 GLU 198
-346 ALA 195 ILE 197
-347 ALA 195 GLU 198
-348 ALA 195 ALA 199
-349 ALA 196 GLU 198
-350 ALA 196 ALA 199
-351 ALA 196 LYS 200
-352 ILE 197 ALA 199
-353 ILE 197 LYS 200
-354 ILE 197 MET 201
-355 GLU 198 LYS 200
-356 GLU 198 MET 201
-357 ALA 199 MET 201
-358 ALA 199 GLN 202
-359 LYS 200 GLN 202
-360 LYS 200 GLU 203
-361 MET 201 GLU 203
-362 MET 201 LEU 204
-363 MET 201 ALA 205
-364 GLN 202 LEU 204
-365 GLN 202 ALA 205
-366 GLN 202 GLN 206
-367 GLU 203 ALA 205
-368 GLU 203 GLN 206
-369 LEU 204 GLN 206
-370 LEU 204 VAL 207
-371 ALA 205 VAL 207
-372 ALA 205 SER 208
-373 GLN 206 SER 208
-374 VAL 207 GLN 209
-375 SER 208 LYS 210
-376 SER 208 LEU 211
-377 GLN 209 LEU 211
-378 GLN 209 MET 212
-379 LYS 210 MET 212
-380 LYS 210 GLU 213
-381 LYS 210 ILE 214
-382 LEU 211 GLU 213
-383 LEU 211 ILE 214
-384 LEU 211 ALA 215
-385 MET 212 ILE 214
-386 MET 212 ALA 215
-387 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -212.231049454536
- VDW energy between peptide-group centers: -391.438037137604
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.47379
- 2 VAL 7 ASN 28 -0.58187
- 3 VAL 7 THR 29 -0.59199
- 4 PRO 9 LYS 27 -0.36995
- 5 LEU 10 ALA 26 -0.41199
- 6 LEU 10 GLN 55 -0.50602
- 7 LEU 10 GLY 56 -0.30891
- 8 SER 11 ILE 25 -0.74192
- 9 SER 11 GLN 55 -0.83393
- 10 LEU 12 THR 23 -0.48817
- 11 LEU 12 LEU 24 -0.41492
- 12 LEU 12 LEU 54 -0.65692
- 13 GLY 13 MET 21 -0.34106
- 14 GLY 13 THR 22 -0.42859
- 15 GLY 13 VAL 53 -0.56510
- 16 ILE 14 MET 21 -0.43002
- 17 GLU 15 GLY 19 -0.47114
- 18 GLU 15 VAL 20 -0.88285
- 19 THR 16 GLY 18 -1.28656
- 20 GLY 19 ARG 60 -0.64863
- 21 VAL 20 LYS 59 -0.43802
- 22 VAL 20 ARG 60 -0.56051
- 23 ALA 26 ASN 28 -0.52201
- 24 PRO 32 ILE 91 -0.36060
- 25 THR 33 ASP 90 -0.47173
- 26 LYS 34 THR 88 -0.32457
- 27 LYS 34 PHE 89 -0.46723
- 28 HIS 35 THR 88 -0.44782
- 29 SER 36 VAL 87 -0.38882
- 30 PHE 39 ARG 219 -0.72897
- 31 SER 40 LEU 220 -0.32892
- 32 THR 41 ARG 80 -0.30906
- 33 THR 41 LEU 220 -0.32604
- 34 GLU 43 ASN 45 -0.75488
- 35 GLU 43 PRO 79 -0.54926
- 36 SER 47 ASP 73 -0.33205
- 37 SER 47 GLY 74 -0.35518
- 38 ALA 48 LEU 72 -0.47955
- 39 VAL 49 THR 223 -0.79556
- 40 SER 50 PHE 70 -0.81109
- 41 ILE 51 GLN 69 -1.05090
- 42 HIS 52 GLY 68 -0.61934
- 43 VAL 53 SER 66 -0.84445
- 44 LEU 54 ASN 64 -0.32741
- 45 LEU 54 LYS 65 -0.54022
- 46 GLN 55 ASN 64 -0.30961
- 47 ARG 60 ALA 62 -0.90736
- 48 ALA 61 ASP 63 -0.92261
- 49 ILE 85 ALA 101 -0.42934
- 50 GLU 86 ALA 101 -0.33134
- 51 PHE 89 HIS 98 -0.40761
- 52 ASP 90 LEU 97 -0.59828
- 53 ILE 91 GLY 95 -0.43782
- 54 ILE 91 ILE 96 -0.45056
- 55 ASP 92 ASP 94 -0.80630
- 56 GLY 95 LYS 115 -0.30959
- 57 ILE 96 ILE 114 -0.34835
- 58 LEU 97 THR 113 -0.60042
- 59 HIS 98 ILE 112 -0.61879
- 60 VAL 99 LYS 111 -0.48804
- 61 SER 100 GLU 109 -0.36588
- 62 SER 100 GLN 110 -0.55710
- 63 ALA 101 LYS 108 -0.30419
- 64 LYS 102 GLY 107 -0.44700
- 65 ASP 103 ASN 105 -0.72569
- 66 LYS 115 SER 117 -0.91778
- 67 LEU 120 GLU 124 -0.44108
- 68 ASN 121 ASP 123 -1.08722
- 69 ASN 121 GLU 124 -0.63275
- 70 GLU 122 GLU 124 -1.53417
- 71 GLU 122 ILE 125 -0.58678
- 72 ASP 123 ILE 125 -1.15583
- 73 ASP 123 GLN 126 -0.53470
- 74 GLU 124 GLN 126 -1.55307
- 75 GLU 124 LYS 127 -0.68500
- 76 ILE 125 LYS 127 -1.46606
- 77 ILE 125 MET 128 -0.41025
- 78 GLN 126 MET 128 -1.16383
- 79 GLN 126 VAL 129 -0.63162
- 80 LYS 127 VAL 129 -1.49860
- 81 LYS 127 ARG 130 -0.47182
- 82 MET 128 ARG 130 -0.73282
- 83 MET 128 ASP 131 -0.40130
- 84 VAL 129 ASP 131 -1.04714
- 85 ARG 130 ALA 132 -0.56534
- 86 ASP 131 GLU 133 -1.42855
- 87 ASP 131 ALA 134 -0.45666
- 88 ALA 132 ALA 134 -0.92662
- 89 ALA 132 ASN 135 -0.57735
- 90 GLU 133 ASN 135 -1.36502
- 91 ASN 135 GLU 137 -1.36682
- 92 ASN 135 ALA 138 -0.54273
- 93 ALA 136 ALA 138 -1.05858
- 94 ALA 136 ASP 139 -0.50964
- 95 GLU 137 ASP 139 -1.62256
- 96 GLU 137 ARG 140 -0.54462
- 97 ALA 138 ARG 140 -1.16348
- 98 ALA 138 LYS 141 -0.57151
- 99 ASP 139 LYS 141 -1.20293
-100 ASP 139 PHE 142 -0.44818
-101 ARG 140 PHE 142 -0.82477
-102 ARG 140 GLU 143 -0.53179
-103 LYS 141 GLU 143 -1.57754
-104 LYS 141 GLU 144 -0.41269
-105 PHE 142 GLU 144 -0.80575
-106 PHE 142 LEU 145 -0.36256
-107 GLU 143 LEU 145 -1.40642
-108 GLU 143 VAL 146 -0.39235
-109 GLU 144 VAL 146 -0.74515
-110 GLU 144 GLN 147 -0.35582
-111 LEU 145 GLN 147 -1.06793
-112 LEU 145 THR 148 -0.37621
-113 VAL 146 THR 148 -0.69395
-114 VAL 146 ARG 149 -0.43281
-115 GLN 147 ARG 149 -1.16039
-116 GLN 147 ASN 150 -0.43253
-117 THR 148 ASN 150 -0.90779
-118 THR 148 GLN 151 -0.32907
-119 ARG 149 GLN 151 -1.45161
-120 ARG 149 GLY 152 -0.47005
-121 ASN 150 GLY 152 -1.01548
-122 ASN 150 ASP 153 -0.36051
-123 GLN 151 ASP 153 -1.12951
-124 GLN 151 HIS 154 -0.59350
-125 GLY 152 HIS 154 -1.79224
-126 GLY 152 LEU 155 -0.84933
-127 ASP 153 LEU 155 -1.40244
-128 ASP 153 LEU 156 -0.63914
-129 HIS 154 LEU 156 -1.12097
-130 HIS 154 HIS 157 -0.56695
-131 LEU 155 HIS 157 -1.00255
-132 LEU 155 SER 158 -0.46244
-133 LEU 156 SER 158 -0.86323
-134 LEU 156 THR 159 -0.46756
-135 HIS 157 THR 159 -0.92728
-136 SER 158 ARG 160 -0.56927
-137 SER 158 LYS 161 -0.41188
-138 THR 159 LYS 161 -1.39922
-139 THR 159 GLN 162 -0.36862
-140 ARG 160 GLN 162 -0.57220
-141 LYS 161 VAL 163 -1.28412
-142 LYS 161 GLU 164 -0.43998
-143 GLN 162 GLU 164 -0.93970
-144 GLN 162 GLU 165 -0.37561
-145 VAL 163 GLU 165 -1.23488
-146 VAL 163 ALA 166 -0.42026
-147 GLU 164 ALA 166 -1.15539
-148 ALA 166 ASP 168 -0.98163
-149 ALA 166 LYS 169 -0.47644
-150 GLY 167 LYS 169 -0.68194
-151 PRO 171 ASP 173 -1.21689
-152 PRO 171 ASP 174 -0.62497
-153 ALA 172 ASP 174 -1.30796
-154 ALA 172 LYS 175 -0.46380
-155 ASP 173 LYS 175 -0.88129
-156 ASP 174 THR 176 -0.84348
-157 ASP 174 ALA 177 -0.34241
-158 LYS 175 ALA 177 -0.91649
-159 LYS 175 ILE 178 -0.43411
-160 THR 176 ILE 178 -1.00261
-161 THR 176 GLU 179 -0.37444
-162 ALA 177 GLU 179 -0.94885
-163 ALA 177 SER 180 -0.48086
-164 ILE 178 SER 180 -1.29856
-165 ILE 178 ALA 181 -0.60302
-166 GLU 179 ALA 181 -1.14752
-167 GLU 179 LEU 182 -0.46099
-168 SER 180 LEU 182 -1.11164
-169 SER 180 THR 183 -0.43851
-170 ALA 181 THR 183 -1.07823
-171 ALA 181 ALA 184 -0.47627
-172 LEU 182 ALA 184 -1.12685
-173 LEU 182 LEU 185 -0.47006
-174 THR 183 LEU 185 -1.09638
-175 THR 183 GLU 186 -0.43518
-176 ALA 184 GLU 186 -1.12552
-177 ALA 184 THR 187 -0.61497
-178 LEU 185 THR 187 -1.43892
-179 LEU 185 ALA 188 -0.61330
-180 GLU 186 ALA 188 -1.16112
-181 GLU 186 LEU 189 -0.38343
-182 THR 187 LEU 189 -1.05024
-183 ALA 188 LYS 190 -0.68889
-184 ASP 193 ALA 195 -1.00220
-185 ASP 193 ALA 196 -0.40442
-186 LYS 194 ALA 196 -1.21114
-187 LYS 194 ILE 197 -0.61205
-188 ALA 195 ILE 197 -1.35710
-189 ALA 195 GLU 198 -0.78907
-190 ALA 196 GLU 198 -1.34232
-191 ALA 196 ALA 199 -0.50635
-192 ILE 197 ALA 199 -0.94506
-193 ILE 197 LYS 200 -0.51846
-194 GLU 198 LYS 200 -1.28003
-195 GLU 198 MET 201 -0.41211
-196 ALA 199 MET 201 -0.86793
-197 ALA 199 GLN 202 -0.38267
-198 LYS 200 GLN 202 -1.39090
-199 LYS 200 GLU 203 -0.49483
-200 MET 201 GLU 203 -1.19530
-201 MET 201 LEU 204 -0.56630
-202 GLN 202 LEU 204 -1.68363
-203 GLN 202 ALA 205 -0.84623
-204 GLU 203 ALA 205 -1.48065
-205 GLU 203 GLN 206 -0.40153
-206 LEU 204 GLN 206 -0.90292
-207 LEU 204 VAL 207 -0.35018
-208 ALA 205 VAL 207 -0.64874
-209 SER 208 LYS 210 -0.93817
-210 SER 208 LEU 211 -0.41652
-211 GLN 209 LEU 211 -0.95700
-212 GLN 209 MET 212 -0.39344
-213 LYS 210 MET 212 -1.23443
-214 LYS 210 GLU 213 -0.53050
-215 LEU 211 GLU 213 -1.36782
-216 LEU 211 ILE 214 -0.76014
-217 MET 212 ILE 214 -1.35840
-218 MET 212 ALA 215 -0.60421
-219 GLU 213 ALA 215 -0.98871
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.47379
- 2 VAL 7 THR 29 -0.59199
- 3 PRO 9 LYS 27 -0.36995
- 4 LEU 10 ALA 26 -0.41199
- 5 LEU 10 GLY 56 -0.30891
- 6 SER 11 ILE 25 -0.74192
- 7 SER 11 GLN 55 -0.83393
- 8 LEU 12 THR 23 -0.48817
- 9 LEU 12 LEU 54 -0.65692
- 10 GLY 13 THR 22 -0.42859
- 11 GLY 13 VAL 53 -0.56510
- 12 ILE 14 MET 21 -0.43002
- 13 GLU 15 VAL 20 -0.88285
- 14 THR 16 GLY 18 -1.28656
- 15 GLY 19 ARG 60 -0.64863
- 16 VAL 20 LYS 59 -0.43802
- 17 ALA 26 ASN 28 -0.52201
- 18 PRO 32 ILE 91 -0.36060
- 19 THR 33 ASP 90 -0.47173
- 20 LYS 34 PHE 89 -0.46723
- 21 HIS 35 THR 88 -0.44782
- 22 SER 36 VAL 87 -0.38882
- 23 PHE 39 ARG 219 -0.72897
- 24 SER 40 LEU 220 -0.32892
- 25 THR 41 ARG 80 -0.30906
- 26 GLU 43 ASN 45 -0.75488
- 27 GLU 43 PRO 79 -0.54926
- 28 SER 47 GLY 74 -0.35518
- 29 ALA 48 LEU 72 -0.47955
- 30 VAL 49 THR 223 -0.79556
- 31 SER 50 PHE 70 -0.81109
- 32 ILE 51 GLN 69 -1.05090
- 33 HIS 52 GLY 68 -0.61934
- 34 VAL 53 SER 66 -0.84445
- 35 LEU 54 LYS 65 -0.54022
- 36 GLN 55 ASN 64 -0.30961
- 37 ARG 60 ALA 62 -0.90736
- 38 ALA 61 ASP 63 -0.92261
- 39 ILE 85 ALA 101 -0.42934
- 40 PHE 89 HIS 98 -0.40761
- 41 ASP 90 LEU 97 -0.59828
- 42 ILE 91 ILE 96 -0.45056
- 43 ASP 92 ASP 94 -0.80630
- 44 GLY 95 LYS 115 -0.30959
- 45 ILE 96 ILE 114 -0.34835
- 46 LEU 97 THR 113 -0.60042
- 47 HIS 98 ILE 112 -0.61879
- 48 VAL 99 LYS 111 -0.48804
- 49 SER 100 GLN 110 -0.55710
- 50 ALA 101 LYS 108 -0.30419
- 51 LYS 102 GLY 107 -0.44700
- 52 ASP 103 ASN 105 -0.72569
- 53 LYS 115 SER 117 -0.91778
- 54 LEU 120 GLU 124 -0.44108
- 55 ASN 121 ASP 123 -1.08722
- 56 ASN 121 GLU 124 -0.63275
- 57 GLU 122 GLU 124 -1.53417
- 58 GLU 122 ILE 125 -0.58678
- 59 ASP 123 ILE 125 -1.15583
- 60 ASP 123 GLN 126 -0.53470
- 61 GLU 124 GLN 126 -1.55307
- 62 GLU 124 LYS 127 -0.68500
- 63 ILE 125 LYS 127 -1.46606
- 64 ILE 125 MET 128 -0.41025
- 65 GLN 126 MET 128 -1.16383
- 66 GLN 126 VAL 129 -0.63162
- 67 LYS 127 VAL 129 -1.49860
- 68 LYS 127 ARG 130 -0.47182
- 69 MET 128 ARG 130 -0.73282
- 70 MET 128 ASP 131 -0.40130
- 71 VAL 129 ASP 131 -1.04714
- 72 ARG 130 ALA 132 -0.56534
- 73 ASP 131 GLU 133 -1.42855
- 74 ASP 131 ALA 134 -0.45666
- 75 ALA 132 ALA 134 -0.92662
- 76 ALA 132 ASN 135 -0.57735
- 77 GLU 133 ASN 135 -1.36502
- 78 ASN 135 GLU 137 -1.36682
- 79 ASN 135 ALA 138 -0.54273
- 80 ALA 136 ALA 138 -1.05858
- 81 ALA 136 ASP 139 -0.50964
- 82 GLU 137 ASP 139 -1.62256
- 83 GLU 137 ARG 140 -0.54462
- 84 ALA 138 ARG 140 -1.16348
- 85 ALA 138 LYS 141 -0.57151
- 86 ASP 139 LYS 141 -1.20293
- 87 ASP 139 PHE 142 -0.44818
- 88 ARG 140 PHE 142 -0.82477
- 89 ARG 140 GLU 143 -0.53179
- 90 LYS 141 GLU 143 -1.57754
- 91 LYS 141 GLU 144 -0.41269
- 92 PHE 142 GLU 144 -0.80575
- 93 PHE 142 LEU 145 -0.36256
- 94 GLU 143 LEU 145 -1.40642
- 95 GLU 143 VAL 146 -0.39235
- 96 GLU 144 VAL 146 -0.74515
- 97 GLU 144 GLN 147 -0.35582
- 98 LEU 145 GLN 147 -1.06793
- 99 LEU 145 THR 148 -0.37621
-100 VAL 146 THR 148 -0.69395
-101 VAL 146 ARG 149 -0.43281
-102 GLN 147 ARG 149 -1.16039
-103 GLN 147 ASN 150 -0.43253
-104 THR 148 ASN 150 -0.90779
-105 THR 148 GLN 151 -0.32907
-106 ARG 149 GLN 151 -1.45161
-107 ARG 149 GLY 152 -0.47005
-108 ASN 150 GLY 152 -1.01548
-109 ASN 150 ASP 153 -0.36051
-110 GLN 151 ASP 153 -1.12951
-111 GLN 151 HIS 154 -0.59350
-112 GLY 152 HIS 154 -1.79224
-113 GLY 152 LEU 155 -0.84933
-114 ASP 153 LEU 155 -1.40244
-115 ASP 153 LEU 156 -0.63914
-116 HIS 154 LEU 156 -1.12097
-117 HIS 154 HIS 157 -0.56695
-118 LEU 155 HIS 157 -1.00255
-119 LEU 155 SER 158 -0.46244
-120 LEU 156 SER 158 -0.86323
-121 LEU 156 THR 159 -0.46756
-122 HIS 157 THR 159 -0.92728
-123 SER 158 ARG 160 -0.56927
-124 SER 158 LYS 161 -0.41188
-125 THR 159 LYS 161 -1.39922
-126 THR 159 GLN 162 -0.36862
-127 ARG 160 GLN 162 -0.57220
-128 LYS 161 VAL 163 -1.28412
-129 LYS 161 GLU 164 -0.43998
-130 GLN 162 GLU 164 -0.93970
-131 GLN 162 GLU 165 -0.37561
-132 VAL 163 GLU 165 -1.23488
-133 VAL 163 ALA 166 -0.42026
-134 GLU 164 ALA 166 -1.15539
-135 ALA 166 ASP 168 -0.98163
-136 ALA 166 LYS 169 -0.47644
-137 GLY 167 LYS 169 -0.68194
-138 PRO 171 ASP 173 -1.21689
-139 PRO 171 ASP 174 -0.62497
-140 ALA 172 ASP 174 -1.30796
-141 ALA 172 LYS 175 -0.46380
-142 ASP 173 LYS 175 -0.88129
-143 ASP 174 THR 176 -0.84348
-144 ASP 174 ALA 177 -0.34241
-145 LYS 175 ALA 177 -0.91649
-146 LYS 175 ILE 178 -0.43411
-147 THR 176 ILE 178 -1.00261
-148 THR 176 GLU 179 -0.37444
-149 ALA 177 GLU 179 -0.94885
-150 ALA 177 SER 180 -0.48086
-151 ILE 178 SER 180 -1.29856
-152 ILE 178 ALA 181 -0.60302
-153 GLU 179 ALA 181 -1.14752
-154 GLU 179 LEU 182 -0.46099
-155 SER 180 LEU 182 -1.11164
-156 SER 180 THR 183 -0.43851
-157 ALA 181 THR 183 -1.07823
-158 ALA 181 ALA 184 -0.47627
-159 LEU 182 ALA 184 -1.12685
-160 LEU 182 LEU 185 -0.47006
-161 THR 183 LEU 185 -1.09638
-162 THR 183 GLU 186 -0.43518
-163 ALA 184 GLU 186 -1.12552
-164 ALA 184 THR 187 -0.61497
-165 LEU 185 THR 187 -1.43892
-166 LEU 185 ALA 188 -0.61330
-167 GLU 186 ALA 188 -1.16112
-168 GLU 186 LEU 189 -0.38343
-169 THR 187 LEU 189 -1.05024
-170 ALA 188 LYS 190 -0.68889
-171 ASP 193 ALA 195 -1.00220
-172 ASP 193 ALA 196 -0.40442
-173 LYS 194 ALA 196 -1.21114
-174 LYS 194 ILE 197 -0.61205
-175 ALA 195 ILE 197 -1.35710
-176 ALA 195 GLU 198 -0.78907
-177 ALA 196 GLU 198 -1.34232
-178 ALA 196 ALA 199 -0.50635
-179 ILE 197 ALA 199 -0.94506
-180 ILE 197 LYS 200 -0.51846
-181 GLU 198 LYS 200 -1.28003
-182 GLU 198 MET 201 -0.41211
-183 ALA 199 MET 201 -0.86793
-184 ALA 199 GLN 202 -0.38267
-185 LYS 200 GLN 202 -1.39090
-186 LYS 200 GLU 203 -0.49483
-187 MET 201 GLU 203 -1.19530
-188 MET 201 LEU 204 -0.56630
-189 GLN 202 LEU 204 -1.68363
-190 GLN 202 ALA 205 -0.84623
-191 GLU 203 ALA 205 -1.48065
-192 GLU 203 GLN 206 -0.40153
-193 LEU 204 GLN 206 -0.90292
-194 LEU 204 VAL 207 -0.35018
-195 ALA 205 VAL 207 -0.64874
-196 SER 208 LYS 210 -0.93817
-197 SER 208 LEU 211 -0.41652
-198 GLN 209 LEU 211 -0.95700
-199 GLN 209 MET 212 -0.39344
-200 LYS 210 MET 212 -1.23443
-201 LYS 210 GLU 213 -0.53050
-202 LEU 211 GLU 213 -1.36782
-203 LEU 211 ILE 214 -0.76014
-204 MET 212 ILE 214 -1.35840
-205 MET 212 ALA 215 -0.60421
-206 GLU 213 ALA 215 -0.98871
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 173 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 88 91 98 95
-antiparallel beta 8 94 100 115 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 89 92 99 96
- beta 95 101 116 110
- helix 122 133
- helix 136 161
- helix 174 191
- helix 194 209
- helix 210 216
- roznica 0.372979644203945 1
- roznica 0.372618209073075 1
- roznica 0.372258272885498 1
- roznica 0.371900169714393 1
- roznica 0.371544227280849 1
- roznica 0.371190766548394 1
- roznica 0.370840101260820 1
- roznica 0.370492537437706 1
- roznica 0.370148372823509 1
- roznica 0.369807896314103 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 VAL 20 LYS 59
- 54 VAL 20 ARG 60
- 55 THR 23 ILE 25
- 56 ALA 26 ASN 28
- 57 LYS 27 THR 29
- 58 THR 30 PRO 32
- 59 ILE 31 ILE 91
- 60 ILE 31 ASP 92
- 61 PRO 32 ASP 90
- 62 PRO 32 ILE 91
- 63 THR 33 PHE 89
- 64 THR 33 ASP 90
- 65 LYS 34 THR 88
- 66 LYS 34 PHE 89
- 67 HIS 35 VAL 87
- 68 HIS 35 THR 88
- 69 SER 36 GLU 86
- 70 SER 36 VAL 87
- 71 GLN 37 GLU 86
- 72 VAL 38 GLN 84
- 73 VAL 38 ASN 218
- 74 PHE 39 PRO 83
- 75 PHE 39 GLN 84
- 76 PHE 39 ASN 218
- 77 PHE 39 ARG 219
- 78 PHE 39 LEU 220
- 79 SER 40 ARG 80
- 80 SER 40 GLY 81
- 81 SER 40 MET 82
- 82 SER 40 PRO 83
- 83 SER 40 ARG 219
- 84 SER 40 LEU 220
- 85 THR 41 GLU 43
- 86 THR 41 ARG 80
- 87 THR 41 LEU 220
- 88 THR 41 LEU 221
- 89 ALA 42 ARG 80
- 90 GLU 43 ASN 45
- 91 GLU 43 PRO 79
- 92 ASP 44 GLN 46
- 93 ASP 44 PRO 77
- 94 ASP 44 ALA 78
- 95 ASP 44 PRO 79
- 96 ASN 45 SER 47
- 97 ASN 45 PRO 77
- 98 GLN 46 ALA 48
- 99 SER 47 ASP 73
-100 SER 47 GLY 74
-101 ALA 48 ASN 71
-102 ALA 48 LEU 72
-103 ALA 48 ASP 73
-104 ALA 48 THR 223
-105 VAL 49 PHE 70
-106 VAL 49 ASN 71
-107 VAL 49 LEU 222
-108 VAL 49 THR 223
-109 SER 50 GLN 69
-110 SER 50 PHE 70
-111 SER 50 ASN 71
-112 ILE 51 GLY 68
-113 ILE 51 GLN 69
-114 ILE 51 PHE 70
-115 HIS 52 SER 66
-116 HIS 52 LEU 67
-117 HIS 52 GLY 68
-118 HIS 52 GLN 69
-119 VAL 53 LYS 65
-120 VAL 53 SER 66
-121 VAL 53 LEU 67
-122 LEU 54 ASN 64
-123 LEU 54 LYS 65
-124 LEU 54 SER 66
-125 GLN 55 ASN 64
-126 GLY 56 ARG 58
-127 GLU 57 LYS 59
-128 ARG 58 ARG 60
-129 LYS 59 ALA 61
-130 ARG 60 ALA 62
-131 ARG 60 ASP 63
-132 ALA 61 ASP 63
-133 ALA 62 ASN 64
-134 LYS 65 LEU 67
-135 SER 66 GLY 68
-136 ILE 75 PRO 77
-137 ALA 78 ARG 80
-138 PRO 79 GLY 81
-139 ARG 80 MET 82
-140 GLY 81 PRO 83
-141 ILE 85 ALA 101
-142 ILE 85 LYS 102
-143 GLU 86 SER 100
-144 GLU 86 ALA 101
-145 VAL 87 VAL 99
-146 VAL 87 SER 100
-147 THR 88 HIS 98
-148 THR 88 VAL 99
-149 PHE 89 LEU 97
-150 PHE 89 HIS 98
-151 ASP 90 ILE 96
-152 ASP 90 LEU 97
-153 ILE 91 ALA 93
-154 ILE 91 ASP 94
-155 ILE 91 GLY 95
-156 ILE 91 ILE 96
-157 ILE 91 LEU 97
-158 ASP 92 ASP 94
-159 ASP 92 GLY 95
-160 ALA 93 GLY 95
-161 ASP 94 ILE 96
-162 GLY 95 LYS 115
-163 ILE 96 THR 113
-164 ILE 96 ILE 114
-165 ILE 96 LYS 115
-166 LEU 97 ILE 112
-167 LEU 97 THR 113
-168 HIS 98 LYS 111
-169 HIS 98 ILE 112
-170 HIS 98 THR 113
-171 VAL 99 GLN 110
-172 VAL 99 LYS 111
-173 SER 100 GLU 109
-174 SER 100 GLN 110
-175 ALA 101 LYS 108
-176 ALA 101 GLU 109
-177 LYS 102 LYS 104
-178 LYS 102 SER 106
-179 LYS 102 GLY 107
-180 LYS 102 LYS 108
-181 ASP 103 ASN 105
-182 ASP 103 SER 106
-183 LYS 104 SER 106
-184 ASN 105 GLY 107
-185 ILE 114 ALA 116
-186 LYS 115 SER 117
-187 ALA 116 SER 118
-188 LEU 120 GLU 122
-189 LEU 120 ASP 123
-190 LEU 120 GLU 124
-191 ASN 121 ASP 123
-192 ASN 121 GLU 124
-193 ASN 121 ILE 125
-194 GLU 122 GLU 124
-195 GLU 122 ILE 125
-196 GLU 122 GLN 126
-197 ASP 123 ILE 125
-198 ASP 123 GLN 126
-199 ASP 123 LYS 127
-200 GLU 124 GLN 126
-201 GLU 124 LYS 127
-202 ILE 125 LYS 127
-203 ILE 125 MET 128
-204 GLN 126 MET 128
-205 GLN 126 VAL 129
-206 GLN 126 ARG 130
-207 LYS 127 VAL 129
-208 LYS 127 ARG 130
-209 LYS 127 ASP 131
-210 MET 128 ARG 130
-211 MET 128 ASP 131
-212 VAL 129 ASP 131
-213 VAL 129 ALA 132
-214 ARG 130 ALA 132
-215 ARG 130 GLU 133
-216 ASP 131 GLU 133
-217 ASP 131 ALA 134
-218 ASP 131 ASN 135
-219 ALA 132 ALA 134
-220 ALA 132 ASN 135
-221 GLU 133 ASN 135
-222 ALA 134 ALA 136
-223 ASN 135 GLU 137
-224 ASN 135 ALA 138
-225 ASN 135 ASP 139
-226 ALA 136 ALA 138
-227 ALA 136 ASP 139
-228 GLU 137 ASP 139
-229 GLU 137 ARG 140
-230 GLU 137 LYS 141
-231 ALA 138 ARG 140
-232 ALA 138 LYS 141
-233 ALA 138 PHE 142
-234 ASP 139 LYS 141
-235 ASP 139 PHE 142
-236 ASP 139 GLU 143
-237 ARG 140 PHE 142
-238 ARG 140 GLU 143
-239 LYS 141 GLU 143
-240 LYS 141 GLU 144
-241 PHE 142 GLU 144
-242 PHE 142 LEU 145
-243 GLU 143 LEU 145
-244 GLU 143 VAL 146
-245 GLU 144 VAL 146
-246 GLU 144 GLN 147
-247 LEU 145 GLN 147
-248 LEU 145 THR 148
-249 LEU 145 ARG 149
-250 VAL 146 THR 148
-251 VAL 146 ARG 149
-252 VAL 146 ASN 150
-253 GLN 147 ARG 149
-254 GLN 147 ASN 150
-255 THR 148 ASN 150
-256 THR 148 GLN 151
-257 ARG 149 GLN 151
-258 ARG 149 GLY 152
-259 ASN 150 GLY 152
-260 ASN 150 ASP 153
-261 GLN 151 ASP 153
-262 GLN 151 HIS 154
-263 GLN 151 LEU 155
-264 GLY 152 HIS 154
-265 GLY 152 LEU 155
-266 GLY 152 LEU 156
-267 ASP 153 LEU 155
-268 ASP 153 LEU 156
-269 ASP 153 HIS 157
-270 HIS 154 LEU 156
-271 HIS 154 HIS 157
-272 HIS 154 SER 158
-273 LEU 155 HIS 157
-274 LEU 155 SER 158
-275 LEU 155 THR 159
-276 LEU 156 SER 158
-277 LEU 156 THR 159
-278 HIS 157 THR 159
-279 HIS 157 ARG 160
-280 SER 158 ARG 160
-281 SER 158 LYS 161
-282 SER 158 GLN 162
-283 THR 159 LYS 161
-284 THR 159 GLN 162
-285 ARG 160 GLN 162
-286 ARG 160 VAL 163
-287 LYS 161 VAL 163
-288 LYS 161 GLU 164
-289 GLN 162 GLU 164
-290 GLN 162 GLU 165
-291 VAL 163 GLU 165
-292 VAL 163 ALA 166
-293 GLU 164 ALA 166
-294 GLU 165 GLY 167
-295 ALA 166 ASP 168
-296 ALA 166 LYS 169
-297 GLY 167 LYS 169
-298 ASP 168 LEU 170
-299 LEU 170 ALA 172
-300 LEU 170 ASP 174
-301 PRO 171 ASP 173
-302 PRO 171 ASP 174
-303 PRO 171 LYS 175
-304 ALA 172 ASP 174
-305 ALA 172 LYS 175
-306 ASP 173 LYS 175
-307 ASP 173 THR 176
-308 ASP 174 THR 176
-309 ASP 174 ALA 177
-310 LYS 175 ALA 177
-311 LYS 175 ILE 178
-312 THR 176 ILE 178
-313 THR 176 GLU 179
-314 ALA 177 GLU 179
-315 ALA 177 SER 180
-316 ALA 177 ALA 181
-317 ILE 178 SER 180
-318 ILE 178 ALA 181
-319 ILE 178 LEU 182
-320 GLU 179 ALA 181
-321 GLU 179 LEU 182
-322 SER 180 LEU 182
-323 SER 180 THR 183
-324 ALA 181 THR 183
-325 ALA 181 ALA 184
-326 LEU 182 ALA 184
-327 LEU 182 LEU 185
-328 THR 183 LEU 185
-329 THR 183 GLU 186
-330 THR 183 THR 187
-331 ALA 184 GLU 186
-332 ALA 184 THR 187
-333 ALA 184 ALA 188
-334 LEU 185 THR 187
-335 LEU 185 ALA 188
-336 GLU 186 ALA 188
-337 GLU 186 LEU 189
-338 THR 187 LEU 189
-339 THR 187 LYS 190
-340 ALA 188 LYS 190
-341 LEU 189 GLY 191
-342 GLY 191 ASP 193
-343 GLU 192 LYS 194
-344 ASP 193 ALA 195
-345 ASP 193 ALA 196
-346 LYS 194 ALA 196
-347 LYS 194 ILE 197
-348 LYS 194 GLU 198
-349 ALA 195 ILE 197
-350 ALA 195 GLU 198
-351 ALA 195 ALA 199
-352 ALA 196 GLU 198
-353 ALA 196 ALA 199
-354 ALA 196 LYS 200
-355 ILE 197 ALA 199
-356 ILE 197 LYS 200
-357 ILE 197 MET 201
-358 GLU 198 LYS 200
-359 GLU 198 MET 201
-360 ALA 199 MET 201
-361 ALA 199 GLN 202
-362 LYS 200 GLN 202
-363 LYS 200 GLU 203
-364 MET 201 GLU 203
-365 MET 201 LEU 204
-366 MET 201 ALA 205
-367 GLN 202 LEU 204
-368 GLN 202 ALA 205
-369 GLN 202 GLN 206
-370 GLU 203 ALA 205
-371 GLU 203 GLN 206
-372 LEU 204 GLN 206
-373 LEU 204 VAL 207
-374 ALA 205 VAL 207
-375 ALA 205 SER 208
-376 GLN 206 SER 208
-377 VAL 207 GLN 209
-378 SER 208 LYS 210
-379 SER 208 LEU 211
-380 GLN 209 LEU 211
-381 GLN 209 MET 212
-382 LYS 210 MET 212
-383 LYS 210 GLU 213
-384 LYS 210 ILE 214
-385 LEU 211 GLU 213
-386 LEU 211 ILE 214
-387 LEU 211 ALA 215
-388 MET 212 ILE 214
-389 MET 212 ALA 215
-390 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -212.153479872979
- VDW energy between peptide-group centers: -391.773422160358
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.46665
- 2 VAL 7 ASN 28 -0.58331
- 3 VAL 7 THR 29 -0.58740
- 4 PRO 9 LYS 27 -0.37016
- 5 LEU 10 ALA 26 -0.40876
- 6 LEU 10 GLN 55 -0.50710
- 7 LEU 10 GLY 56 -0.31049
- 8 SER 11 ILE 25 -0.74586
- 9 SER 11 GLN 55 -0.82961
- 10 LEU 12 THR 23 -0.48812
- 11 LEU 12 LEU 24 -0.41829
- 12 LEU 12 LEU 54 -0.65472
- 13 GLY 13 MET 21 -0.33902
- 14 GLY 13 THR 22 -0.42648
- 15 GLY 13 VAL 53 -0.56760
- 16 ILE 14 MET 21 -0.42947
- 17 GLU 15 GLY 19 -0.47219
- 18 GLU 15 VAL 20 -0.89873
- 19 THR 16 GLY 18 -1.28691
- 20 GLY 19 ARG 60 -0.64765
- 21 VAL 20 LYS 59 -0.43231
- 22 VAL 20 ARG 60 -0.55702
- 23 ALA 26 ASN 28 -0.52117
- 24 PRO 32 ILE 91 -0.36056
- 25 THR 33 ASP 90 -0.46970
- 26 LYS 34 THR 88 -0.32579
- 27 LYS 34 PHE 89 -0.47304
- 28 HIS 35 THR 88 -0.44971
- 29 SER 36 VAL 87 -0.38631
- 30 PHE 39 ARG 219 -0.71904
- 31 SER 40 LEU 220 -0.32878
- 32 THR 41 ARG 80 -0.30982
- 33 THR 41 LEU 220 -0.32217
- 34 GLU 43 ASN 45 -0.76388
- 35 GLU 43 PRO 79 -0.51691
- 36 SER 47 ASP 73 -0.33327
- 37 SER 47 GLY 74 -0.35177
- 38 ALA 48 LEU 72 -0.48310
- 39 VAL 49 THR 223 -0.78802
- 40 SER 50 PHE 70 -0.81909
- 41 ILE 51 GLN 69 -1.05947
- 42 HIS 52 GLY 68 -0.61269
- 43 VAL 53 SER 66 -0.84101
- 44 LEU 54 ASN 64 -0.32756
- 45 LEU 54 LYS 65 -0.53985
- 46 GLN 55 ASN 64 -0.30814
- 47 ARG 60 ALA 62 -0.89567
- 48 ALA 61 ASP 63 -0.92582
- 49 ILE 85 ALA 101 -0.42696
- 50 GLU 86 ALA 101 -0.33187
- 51 PHE 89 HIS 98 -0.40533
- 52 ASP 90 LEU 97 -0.59745
- 53 ILE 91 GLY 95 -0.43462
- 54 ILE 91 ILE 96 -0.45121
- 55 ASP 92 ASP 94 -0.79694
- 56 GLY 95 LYS 115 -0.31254
- 57 ILE 96 ILE 114 -0.34937
- 58 LEU 97 THR 113 -0.59892
- 59 HIS 98 ILE 112 -0.61942
- 60 VAL 99 LYS 111 -0.49067
- 61 SER 100 GLU 109 -0.36217
- 62 SER 100 GLN 110 -0.54874
- 63 ALA 101 LYS 108 -0.30129
- 64 LYS 102 GLY 107 -0.44639
- 65 ASP 103 ASN 105 -0.72678
- 66 LYS 115 SER 117 -0.92247
- 67 LEU 120 GLU 124 -0.43673
- 68 ASN 121 ASP 123 -1.07733
- 69 ASN 121 GLU 124 -0.60728
- 70 GLU 122 GLU 124 -1.46238
- 71 GLU 122 ILE 125 -0.58274
- 72 ASP 123 ILE 125 -1.20308
- 73 ASP 123 GLN 126 -0.55095
- 74 GLU 124 GLN 126 -1.58328
- 75 GLU 124 LYS 127 -0.68451
- 76 ILE 125 LYS 127 -1.42072
- 77 ILE 125 MET 128 -0.40575
- 78 GLN 126 MET 128 -1.14347
- 79 GLN 126 VAL 129 -0.62448
- 80 LYS 127 VAL 129 -1.51527
- 81 LYS 127 ARG 130 -0.47673
- 82 MET 128 ARG 130 -0.74325
- 83 MET 128 ASP 131 -0.40397
- 84 VAL 129 ASP 131 -1.03934
- 85 ARG 130 ALA 132 -0.58492
- 86 ARG 130 GLU 133 -0.30961
- 87 ASP 131 GLU 133 -1.45886
- 88 ASP 131 ALA 134 -0.46024
- 89 ALA 132 ALA 134 -0.92980
- 90 ALA 132 ASN 135 -0.55440
- 91 GLU 133 ASN 135 -1.28025
- 92 ASN 135 GLU 137 -1.41331
- 93 ASN 135 ALA 138 -0.55626
- 94 ALA 136 ALA 138 -1.05029
- 95 ALA 136 ASP 139 -0.50207
- 96 GLU 137 ASP 139 -1.55392
- 97 GLU 137 ARG 140 -0.52649
- 98 ALA 138 ARG 140 -1.15029
- 99 ALA 138 LYS 141 -0.56350
-100 ASP 139 LYS 141 -1.20625
-101 ASP 139 PHE 142 -0.46423
-102 ARG 140 PHE 142 -0.84884
-103 ARG 140 GLU 143 -0.54546
-104 LYS 141 GLU 143 -1.61472
-105 LYS 141 GLU 144 -0.41284
-106 PHE 142 GLU 144 -0.79299
-107 PHE 142 LEU 145 -0.35833
-108 GLU 143 LEU 145 -1.37159
-109 GLU 143 VAL 146 -0.38472
-110 GLU 144 VAL 146 -0.75166
-111 GLU 144 GLN 147 -0.35591
-112 LEU 145 GLN 147 -1.06764
-113 LEU 145 THR 148 -0.38316
-114 VAL 146 THR 148 -0.70323
-115 VAL 146 ARG 149 -0.43569
-116 GLN 147 ARG 149 -1.16802
-117 GLN 147 ASN 150 -0.42983
-118 THR 148 ASN 150 -0.90289
-119 THR 148 GLN 151 -0.32600
-120 ARG 149 GLN 151 -1.41246
-121 ARG 149 GLY 152 -0.46334
-122 ASN 150 GLY 152 -1.03126
-123 ASN 150 ASP 153 -0.36720
-124 GLN 151 ASP 153 -1.15230
-125 GLN 151 HIS 154 -0.60028
-126 GLY 152 HIS 154 -1.78456
-127 GLY 152 LEU 155 -0.85038
-128 ASP 153 LEU 155 -1.41069
-129 ASP 153 LEU 156 -0.63749
-130 HIS 154 LEU 156 -1.11870
-131 HIS 154 HIS 157 -0.56790
-132 LEU 155 HIS 157 -1.01034
-133 LEU 155 SER 158 -0.46498
-134 LEU 156 SER 158 -0.86410
-135 LEU 156 THR 159 -0.46413
-136 HIS 157 THR 159 -0.92999
-137 SER 158 ARG 160 -0.58510
-138 SER 158 LYS 161 -0.42281
-139 THR 159 LYS 161 -1.41567
-140 THR 159 GLN 162 -0.37186
-141 ARG 160 GLN 162 -0.57640
-142 LYS 161 VAL 163 -1.23697
-143 LYS 161 GLU 164 -0.43606
-144 GLN 162 GLU 164 -0.96024
-145 GLN 162 GLU 165 -0.38223
-146 VAL 163 GLU 165 -1.24751
-147 VAL 163 ALA 166 -0.42046
-148 GLU 164 ALA 166 -1.12863
-149 ALA 166 ASP 168 -0.96957
-150 ALA 166 LYS 169 -0.47464
-151 GLY 167 LYS 169 -0.68206
-152 PRO 171 ASP 173 -1.22194
-153 PRO 171 ASP 174 -0.62854
-154 ALA 172 ASP 174 -1.32218
-155 ALA 172 LYS 175 -0.46591
-156 ASP 173 LYS 175 -0.87951
-157 ASP 173 THR 176 -0.30161
-158 ASP 174 THR 176 -0.85101
-159 ASP 174 ALA 177 -0.34473
-160 LYS 175 ALA 177 -0.92261
-161 LYS 175 ILE 178 -0.43543
-162 THR 176 ILE 178 -1.00202
-163 THR 176 GLU 179 -0.37431
-164 ALA 177 GLU 179 -0.94798
-165 ALA 177 SER 180 -0.47644
-166 ILE 178 SER 180 -1.28967
-167 ILE 178 ALA 181 -0.60367
-168 GLU 179 ALA 181 -1.15944
-169 GLU 179 LEU 182 -0.46317
-170 SER 180 LEU 182 -1.10641
-171 SER 180 THR 183 -0.43836
-172 ALA 181 THR 183 -1.07816
-173 ALA 181 ALA 184 -0.47667
-174 LEU 182 ALA 184 -1.12534
-175 LEU 182 LEU 185 -0.46789
-176 THR 183 LEU 185 -1.08974
-177 THR 183 GLU 186 -0.43462
-178 ALA 184 GLU 186 -1.13173
-179 ALA 184 THR 187 -0.61941
-180 LEU 185 THR 187 -1.44790
-181 LEU 185 ALA 188 -0.62016
-182 GLU 186 ALA 188 -1.17351
-183 GLU 186 LEU 189 -0.38509
-184 THR 187 LEU 189 -1.04336
-185 ALA 188 LYS 190 -0.68655
-186 ASP 193 ALA 195 -0.99926
-187 ASP 193 ALA 196 -0.40710
-188 LYS 194 ALA 196 -1.23124
-189 LYS 194 ILE 197 -0.61463
-190 ALA 195 ILE 197 -1.35056
-191 ALA 195 GLU 198 -0.78321
-192 ALA 196 GLU 198 -1.32602
-193 ALA 196 ALA 199 -0.50885
-194 ILE 197 ALA 199 -0.95547
-195 ILE 197 LYS 200 -0.52568
-196 GLU 198 LYS 200 -1.29052
-197 GLU 198 MET 201 -0.41425
-198 ALA 199 MET 201 -0.86379
-199 ALA 199 GLN 202 -0.38010
-200 LYS 200 GLN 202 -1.37042
-201 LYS 200 GLU 203 -0.49090
-202 MET 201 GLU 203 -1.19970
-203 MET 201 LEU 204 -0.56621
-204 GLN 202 LEU 204 -1.69119
-205 GLN 202 ALA 205 -0.84879
-206 GLU 203 ALA 205 -1.47647
-207 GLU 203 GLN 206 -0.40258
-208 LEU 204 GLN 206 -0.91042
-209 LEU 204 VAL 207 -0.34996
-210 ALA 205 VAL 207 -0.64817
-211 SER 208 LYS 210 -0.93380
-212 SER 208 LEU 211 -0.42032
-213 GLN 209 LEU 211 -0.96806
-214 GLN 209 MET 212 -0.39705
-215 LYS 210 MET 212 -1.24311
-216 LYS 210 GLU 213 -0.53135
-217 LEU 211 GLU 213 -1.35817
-218 LEU 211 ILE 214 -0.75900
-219 MET 212 ILE 214 -1.36523
-220 MET 212 ALA 215 -0.60099
-221 GLU 213 ALA 215 -0.98770
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.46665
- 2 VAL 7 THR 29 -0.58740
- 3 PRO 9 LYS 27 -0.37016
- 4 LEU 10 ALA 26 -0.40876
- 5 LEU 10 GLY 56 -0.31049
- 6 SER 11 ILE 25 -0.74586
- 7 SER 11 GLN 55 -0.82961
- 8 LEU 12 THR 23 -0.48812
- 9 LEU 12 LEU 54 -0.65472
- 10 GLY 13 THR 22 -0.42648
- 11 GLY 13 VAL 53 -0.56760
- 12 ILE 14 MET 21 -0.42947
- 13 GLU 15 VAL 20 -0.89873
- 14 THR 16 GLY 18 -1.28691
- 15 GLY 19 ARG 60 -0.64765
- 16 VAL 20 LYS 59 -0.43231
- 17 ALA 26 ASN 28 -0.52117
- 18 PRO 32 ILE 91 -0.36056
- 19 THR 33 ASP 90 -0.46970
- 20 LYS 34 PHE 89 -0.47304
- 21 HIS 35 THR 88 -0.44971
- 22 SER 36 VAL 87 -0.38631
- 23 PHE 39 ARG 219 -0.71904
- 24 SER 40 LEU 220 -0.32878
- 25 THR 41 ARG 80 -0.30982
- 26 GLU 43 ASN 45 -0.76388
- 27 GLU 43 PRO 79 -0.51691
- 28 SER 47 GLY 74 -0.35177
- 29 ALA 48 LEU 72 -0.48310
- 30 VAL 49 THR 223 -0.78802
- 31 SER 50 PHE 70 -0.81909
- 32 ILE 51 GLN 69 -1.05947
- 33 HIS 52 GLY 68 -0.61269
- 34 VAL 53 SER 66 -0.84101
- 35 LEU 54 LYS 65 -0.53985
- 36 GLN 55 ASN 64 -0.30814
- 37 ARG 60 ALA 62 -0.89567
- 38 ALA 61 ASP 63 -0.92582
- 39 ILE 85 ALA 101 -0.42696
- 40 PHE 89 HIS 98 -0.40533
- 41 ASP 90 LEU 97 -0.59745
- 42 ILE 91 ILE 96 -0.45121
- 43 ASP 92 ASP 94 -0.79694
- 44 GLY 95 LYS 115 -0.31254
- 45 ILE 96 ILE 114 -0.34937
- 46 LEU 97 THR 113 -0.59892
- 47 HIS 98 ILE 112 -0.61942
- 48 VAL 99 LYS 111 -0.49067
- 49 SER 100 GLN 110 -0.54874
- 50 ALA 101 LYS 108 -0.30129
- 51 LYS 102 GLY 107 -0.44639
- 52 ASP 103 ASN 105 -0.72678
- 53 LYS 115 SER 117 -0.92247
- 54 LEU 120 GLU 124 -0.43673
- 55 ASN 121 ASP 123 -1.07733
- 56 ASN 121 GLU 124 -0.60728
- 57 GLU 122 GLU 124 -1.46238
- 58 GLU 122 ILE 125 -0.58274
- 59 ASP 123 ILE 125 -1.20308
- 60 ASP 123 GLN 126 -0.55095
- 61 GLU 124 GLN 126 -1.58328
- 62 GLU 124 LYS 127 -0.68451
- 63 ILE 125 LYS 127 -1.42072
- 64 ILE 125 MET 128 -0.40575
- 65 GLN 126 MET 128 -1.14347
- 66 GLN 126 VAL 129 -0.62448
- 67 LYS 127 VAL 129 -1.51527
- 68 LYS 127 ARG 130 -0.47673
- 69 MET 128 ARG 130 -0.74325
- 70 MET 128 ASP 131 -0.40397
- 71 VAL 129 ASP 131 -1.03934
- 72 ARG 130 ALA 132 -0.58492
- 73 ARG 130 GLU 133 -0.30961
- 74 ASP 131 GLU 133 -1.45886
- 75 ASP 131 ALA 134 -0.46024
- 76 ALA 132 ALA 134 -0.92980
- 77 ALA 132 ASN 135 -0.55440
- 78 GLU 133 ASN 135 -1.28025
- 79 ASN 135 GLU 137 -1.41331
- 80 ASN 135 ALA 138 -0.55626
- 81 ALA 136 ALA 138 -1.05029
- 82 ALA 136 ASP 139 -0.50207
- 83 GLU 137 ASP 139 -1.55392
- 84 GLU 137 ARG 140 -0.52649
- 85 ALA 138 ARG 140 -1.15029
- 86 ALA 138 LYS 141 -0.56350
- 87 ASP 139 LYS 141 -1.20625
- 88 ASP 139 PHE 142 -0.46423
- 89 ARG 140 PHE 142 -0.84884
- 90 ARG 140 GLU 143 -0.54546
- 91 LYS 141 GLU 143 -1.61472
- 92 LYS 141 GLU 144 -0.41284
- 93 PHE 142 GLU 144 -0.79299
- 94 PHE 142 LEU 145 -0.35833
- 95 GLU 143 LEU 145 -1.37159
- 96 GLU 143 VAL 146 -0.38472
- 97 GLU 144 VAL 146 -0.75166
- 98 GLU 144 GLN 147 -0.35591
- 99 LEU 145 GLN 147 -1.06764
-100 LEU 145 THR 148 -0.38316
-101 VAL 146 THR 148 -0.70323
-102 VAL 146 ARG 149 -0.43569
-103 GLN 147 ARG 149 -1.16802
-104 GLN 147 ASN 150 -0.42983
-105 THR 148 ASN 150 -0.90289
-106 THR 148 GLN 151 -0.32600
-107 ARG 149 GLN 151 -1.41246
-108 ARG 149 GLY 152 -0.46334
-109 ASN 150 GLY 152 -1.03126
-110 ASN 150 ASP 153 -0.36720
-111 GLN 151 ASP 153 -1.15230
-112 GLN 151 HIS 154 -0.60028
-113 GLY 152 HIS 154 -1.78456
-114 GLY 152 LEU 155 -0.85038
-115 ASP 153 LEU 155 -1.41069
-116 ASP 153 LEU 156 -0.63749
-117 HIS 154 LEU 156 -1.11870
-118 HIS 154 HIS 157 -0.56790
-119 LEU 155 HIS 157 -1.01034
-120 LEU 155 SER 158 -0.46498
-121 LEU 156 SER 158 -0.86410
-122 LEU 156 THR 159 -0.46413
-123 HIS 157 THR 159 -0.92999
-124 SER 158 ARG 160 -0.58510
-125 SER 158 LYS 161 -0.42281
-126 THR 159 LYS 161 -1.41567
-127 THR 159 GLN 162 -0.37186
-128 ARG 160 GLN 162 -0.57640
-129 LYS 161 VAL 163 -1.23697
-130 LYS 161 GLU 164 -0.43606
-131 GLN 162 GLU 164 -0.96024
-132 GLN 162 GLU 165 -0.38223
-133 VAL 163 GLU 165 -1.24751
-134 VAL 163 ALA 166 -0.42046
-135 GLU 164 ALA 166 -1.12863
-136 ALA 166 ASP 168 -0.96957
-137 ALA 166 LYS 169 -0.47464
-138 GLY 167 LYS 169 -0.68206
-139 PRO 171 ASP 173 -1.22194
-140 PRO 171 ASP 174 -0.62854
-141 ALA 172 ASP 174 -1.32218
-142 ALA 172 LYS 175 -0.46591
-143 ASP 173 LYS 175 -0.87951
-144 ASP 173 THR 176 -0.30161
-145 ASP 174 THR 176 -0.85101
-146 ASP 174 ALA 177 -0.34473
-147 LYS 175 ALA 177 -0.92261
-148 LYS 175 ILE 178 -0.43543
-149 THR 176 ILE 178 -1.00202
-150 THR 176 GLU 179 -0.37431
-151 ALA 177 GLU 179 -0.94798
-152 ALA 177 SER 180 -0.47644
-153 ILE 178 SER 180 -1.28967
-154 ILE 178 ALA 181 -0.60367
-155 GLU 179 ALA 181 -1.15944
-156 GLU 179 LEU 182 -0.46317
-157 SER 180 LEU 182 -1.10641
-158 SER 180 THR 183 -0.43836
-159 ALA 181 THR 183 -1.07816
-160 ALA 181 ALA 184 -0.47667
-161 LEU 182 ALA 184 -1.12534
-162 LEU 182 LEU 185 -0.46789
-163 THR 183 LEU 185 -1.08974
-164 THR 183 GLU 186 -0.43462
-165 ALA 184 GLU 186 -1.13173
-166 ALA 184 THR 187 -0.61941
-167 LEU 185 THR 187 -1.44790
-168 LEU 185 ALA 188 -0.62016
-169 GLU 186 ALA 188 -1.17351
-170 GLU 186 LEU 189 -0.38509
-171 THR 187 LEU 189 -1.04336
-172 ALA 188 LYS 190 -0.68655
-173 ASP 193 ALA 195 -0.99926
-174 ASP 193 ALA 196 -0.40710
-175 LYS 194 ALA 196 -1.23124
-176 LYS 194 ILE 197 -0.61463
-177 ALA 195 ILE 197 -1.35056
-178 ALA 195 GLU 198 -0.78321
-179 ALA 196 GLU 198 -1.32602
-180 ALA 196 ALA 199 -0.50885
-181 ILE 197 ALA 199 -0.95547
-182 ILE 197 LYS 200 -0.52568
-183 GLU 198 LYS 200 -1.29052
-184 GLU 198 MET 201 -0.41425
-185 ALA 199 MET 201 -0.86379
-186 ALA 199 GLN 202 -0.38010
-187 LYS 200 GLN 202 -1.37042
-188 LYS 200 GLU 203 -0.49090
-189 MET 201 GLU 203 -1.19970
-190 MET 201 LEU 204 -0.56621
-191 GLN 202 LEU 204 -1.69119
-192 GLN 202 ALA 205 -0.84879
-193 GLU 203 ALA 205 -1.47647
-194 GLU 203 GLN 206 -0.40258
-195 LEU 204 GLN 206 -0.91042
-196 LEU 204 VAL 207 -0.34996
-197 ALA 205 VAL 207 -0.64817
-198 SER 208 LYS 210 -0.93380
-199 SER 208 LEU 211 -0.42032
-200 GLN 209 LEU 211 -0.96806
-201 GLN 209 MET 212 -0.39705
-202 LYS 210 MET 212 -1.24311
-203 LYS 210 GLU 213 -0.53135
-204 LEU 211 GLU 213 -1.35817
-205 LEU 211 ILE 214 -0.75900
-206 MET 212 ILE 214 -1.36523
-207 MET 212 ALA 215 -0.60099
-208 GLU 213 ALA 215 -0.98770
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 171 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 88 91 98 95
-antiparallel beta 8 94 100 115 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 89 92 99 96
- beta 95 101 116 110
- helix 122 133
- helix 136 161
- helix 172 191
- helix 194 209
- helix 210 216
- roznica 0.369471475765845 1
- roznica 0.369139291726950 1
- roznica 0.368811602795790 1
- roznica 0.368488656312408 1
- roznica 0.368170687798002 1
- roznica 0.367857920428625 1
- roznica 0.367550564555268 1
- roznica 0.367248817296188 1
- roznica 0.366952862191229 1
- roznica 0.366662868931702 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 VAL 20 LYS 59
- 54 VAL 20 ARG 60
- 55 THR 23 ILE 25
- 56 ALA 26 ASN 28
- 57 LYS 27 THR 29
- 58 THR 30 PRO 32
- 59 ILE 31 ILE 91
- 60 ILE 31 ASP 92
- 61 PRO 32 ASP 90
- 62 PRO 32 ILE 91
- 63 THR 33 PHE 89
- 64 THR 33 ASP 90
- 65 LYS 34 THR 88
- 66 LYS 34 PHE 89
- 67 HIS 35 VAL 87
- 68 HIS 35 THR 88
- 69 SER 36 GLU 86
- 70 SER 36 VAL 87
- 71 GLN 37 GLU 86
- 72 VAL 38 GLN 84
- 73 VAL 38 ASN 218
- 74 PHE 39 PRO 83
- 75 PHE 39 GLN 84
- 76 PHE 39 ASN 218
- 77 PHE 39 ARG 219
- 78 PHE 39 LEU 220
- 79 SER 40 ARG 80
- 80 SER 40 GLY 81
- 81 SER 40 MET 82
- 82 SER 40 PRO 83
- 83 SER 40 ARG 219
- 84 SER 40 LEU 220
- 85 THR 41 GLU 43
- 86 THR 41 ARG 80
- 87 THR 41 LEU 220
- 88 THR 41 LEU 221
- 89 ALA 42 ARG 80
- 90 GLU 43 ASN 45
- 91 GLU 43 PRO 79
- 92 ASP 44 GLN 46
- 93 ASP 44 PRO 77
- 94 ASP 44 ALA 78
- 95 ASP 44 PRO 79
- 96 ASN 45 SER 47
- 97 ASN 45 PRO 77
- 98 GLN 46 ALA 48
- 99 SER 47 ASP 73
-100 SER 47 GLY 74
-101 ALA 48 ASN 71
-102 ALA 48 LEU 72
-103 ALA 48 ASP 73
-104 ALA 48 THR 223
-105 VAL 49 PHE 70
-106 VAL 49 ASN 71
-107 VAL 49 LEU 222
-108 VAL 49 THR 223
-109 SER 50 GLN 69
-110 SER 50 PHE 70
-111 SER 50 ASN 71
-112 ILE 51 GLY 68
-113 ILE 51 GLN 69
-114 ILE 51 PHE 70
-115 HIS 52 SER 66
-116 HIS 52 LEU 67
-117 HIS 52 GLY 68
-118 HIS 52 GLN 69
-119 VAL 53 LYS 65
-120 VAL 53 SER 66
-121 VAL 53 LEU 67
-122 LEU 54 ASN 64
-123 LEU 54 LYS 65
-124 LEU 54 SER 66
-125 GLN 55 ASN 64
-126 GLY 56 ARG 58
-127 GLU 57 LYS 59
-128 ARG 58 ARG 60
-129 LYS 59 ALA 61
-130 ARG 60 ALA 62
-131 ARG 60 ASP 63
-132 ALA 61 ASP 63
-133 ALA 62 ASN 64
-134 LYS 65 LEU 67
-135 SER 66 GLY 68
-136 ILE 75 PRO 77
-137 ALA 78 ARG 80
-138 PRO 79 GLY 81
-139 ARG 80 MET 82
-140 GLY 81 PRO 83
-141 ILE 85 ALA 101
-142 ILE 85 LYS 102
-143 GLU 86 SER 100
-144 GLU 86 ALA 101
-145 VAL 87 VAL 99
-146 VAL 87 SER 100
-147 THR 88 HIS 98
-148 THR 88 VAL 99
-149 PHE 89 LEU 97
-150 PHE 89 HIS 98
-151 ASP 90 ILE 96
-152 ASP 90 LEU 97
-153 ILE 91 ALA 93
-154 ILE 91 ASP 94
-155 ILE 91 GLY 95
-156 ILE 91 ILE 96
-157 ILE 91 LEU 97
-158 ASP 92 ASP 94
-159 ASP 92 GLY 95
-160 ALA 93 GLY 95
-161 ASP 94 ILE 96
-162 GLY 95 LYS 115
-163 ILE 96 THR 113
-164 ILE 96 ILE 114
-165 ILE 96 LYS 115
-166 LEU 97 ILE 112
-167 LEU 97 THR 113
-168 HIS 98 LYS 111
-169 HIS 98 ILE 112
-170 HIS 98 THR 113
-171 VAL 99 GLN 110
-172 VAL 99 LYS 111
-173 SER 100 GLU 109
-174 SER 100 GLN 110
-175 ALA 101 LYS 108
-176 ALA 101 GLU 109
-177 LYS 102 LYS 104
-178 LYS 102 SER 106
-179 LYS 102 GLY 107
-180 LYS 102 LYS 108
-181 ASP 103 ASN 105
-182 ASP 103 SER 106
-183 LYS 104 SER 106
-184 ASN 105 GLY 107
-185 ILE 114 ALA 116
-186 LYS 115 SER 117
-187 ALA 116 SER 118
-188 LEU 120 GLU 122
-189 LEU 120 ASP 123
-190 LEU 120 GLU 124
-191 ASN 121 ASP 123
-192 ASN 121 GLU 124
-193 ASN 121 ILE 125
-194 GLU 122 GLU 124
-195 GLU 122 ILE 125
-196 GLU 122 GLN 126
-197 ASP 123 ILE 125
-198 ASP 123 GLN 126
-199 ASP 123 LYS 127
-200 GLU 124 GLN 126
-201 GLU 124 LYS 127
-202 ILE 125 LYS 127
-203 ILE 125 MET 128
-204 GLN 126 MET 128
-205 GLN 126 VAL 129
-206 GLN 126 ARG 130
-207 LYS 127 VAL 129
-208 LYS 127 ARG 130
-209 LYS 127 ASP 131
-210 MET 128 ARG 130
-211 MET 128 ASP 131
-212 VAL 129 ASP 131
-213 VAL 129 ALA 132
-214 ARG 130 ALA 132
-215 ARG 130 GLU 133
-216 ASP 131 GLU 133
-217 ASP 131 ALA 134
-218 ASP 131 ASN 135
-219 ALA 132 ALA 134
-220 ALA 132 ASN 135
-221 GLU 133 ASN 135
-222 ALA 134 ALA 136
-223 ASN 135 GLU 137
-224 ASN 135 ALA 138
-225 ASN 135 ASP 139
-226 ALA 136 ALA 138
-227 ALA 136 ASP 139
-228 GLU 137 ASP 139
-229 GLU 137 ARG 140
-230 GLU 137 LYS 141
-231 ALA 138 ARG 140
-232 ALA 138 LYS 141
-233 ALA 138 PHE 142
-234 ASP 139 LYS 141
-235 ASP 139 PHE 142
-236 ASP 139 GLU 143
-237 ARG 140 PHE 142
-238 ARG 140 GLU 143
-239 LYS 141 GLU 143
-240 LYS 141 GLU 144
-241 PHE 142 GLU 144
-242 PHE 142 LEU 145
-243 GLU 143 LEU 145
-244 GLU 143 VAL 146
-245 GLU 144 VAL 146
-246 GLU 144 GLN 147
-247 LEU 145 GLN 147
-248 LEU 145 THR 148
-249 LEU 145 ARG 149
-250 VAL 146 THR 148
-251 VAL 146 ARG 149
-252 VAL 146 ASN 150
-253 GLN 147 ARG 149
-254 GLN 147 ASN 150
-255 THR 148 ASN 150
-256 THR 148 GLN 151
-257 ARG 149 GLN 151
-258 ARG 149 GLY 152
-259 ASN 150 GLY 152
-260 ASN 150 ASP 153
-261 GLN 151 ASP 153
-262 GLN 151 HIS 154
-263 GLN 151 LEU 155
-264 GLY 152 HIS 154
-265 GLY 152 LEU 155
-266 GLY 152 LEU 156
-267 ASP 153 LEU 155
-268 ASP 153 LEU 156
-269 ASP 153 HIS 157
-270 HIS 154 LEU 156
-271 HIS 154 HIS 157
-272 HIS 154 SER 158
-273 LEU 155 HIS 157
-274 LEU 155 SER 158
-275 LEU 155 THR 159
-276 LEU 156 SER 158
-277 LEU 156 THR 159
-278 HIS 157 THR 159
-279 HIS 157 ARG 160
-280 SER 158 ARG 160
-281 SER 158 LYS 161
-282 SER 158 GLN 162
-283 THR 159 LYS 161
-284 THR 159 GLN 162
-285 ARG 160 GLN 162
-286 ARG 160 VAL 163
-287 LYS 161 VAL 163
-288 LYS 161 GLU 164
-289 GLN 162 GLU 164
-290 GLN 162 GLU 165
-291 VAL 163 GLU 165
-292 VAL 163 ALA 166
-293 GLU 164 ALA 166
-294 GLU 165 GLY 167
-295 ALA 166 ASP 168
-296 ALA 166 LYS 169
-297 GLY 167 LYS 169
-298 ASP 168 LEU 170
-299 LEU 170 ALA 172
-300 LEU 170 ASP 174
-301 PRO 171 ASP 173
-302 PRO 171 ASP 174
-303 PRO 171 LYS 175
-304 ALA 172 ASP 174
-305 ALA 172 LYS 175
-306 ASP 173 LYS 175
-307 ASP 173 THR 176
-308 ASP 174 THR 176
-309 ASP 174 ALA 177
-310 LYS 175 ALA 177
-311 LYS 175 ILE 178
-312 THR 176 ILE 178
-313 THR 176 GLU 179
-314 ALA 177 GLU 179
-315 ALA 177 SER 180
-316 ALA 177 ALA 181
-317 ILE 178 SER 180
-318 ILE 178 ALA 181
-319 ILE 178 LEU 182
-320 GLU 179 ALA 181
-321 GLU 179 LEU 182
-322 SER 180 LEU 182
-323 SER 180 THR 183
-324 ALA 181 THR 183
-325 ALA 181 ALA 184
-326 LEU 182 ALA 184
-327 LEU 182 LEU 185
-328 THR 183 LEU 185
-329 THR 183 GLU 186
-330 THR 183 THR 187
-331 ALA 184 GLU 186
-332 ALA 184 THR 187
-333 ALA 184 ALA 188
-334 LEU 185 THR 187
-335 LEU 185 ALA 188
-336 GLU 186 ALA 188
-337 GLU 186 LEU 189
-338 THR 187 LEU 189
-339 THR 187 LYS 190
-340 ALA 188 LYS 190
-341 LEU 189 GLY 191
-342 GLY 191 ASP 193
-343 GLU 192 LYS 194
-344 ASP 193 ALA 195
-345 ASP 193 ALA 196
-346 LYS 194 ALA 196
-347 LYS 194 ILE 197
-348 LYS 194 GLU 198
-349 ALA 195 ILE 197
-350 ALA 195 GLU 198
-351 ALA 195 ALA 199
-352 ALA 196 GLU 198
-353 ALA 196 ALA 199
-354 ALA 196 LYS 200
-355 ILE 197 ALA 199
-356 ILE 197 LYS 200
-357 ILE 197 MET 201
-358 GLU 198 LYS 200
-359 GLU 198 MET 201
-360 ALA 199 MET 201
-361 ALA 199 GLN 202
-362 LYS 200 GLN 202
-363 LYS 200 GLU 203
-364 MET 201 GLU 203
-365 MET 201 LEU 204
-366 MET 201 ALA 205
-367 GLN 202 LEU 204
-368 GLN 202 ALA 205
-369 GLN 202 GLN 206
-370 GLU 203 ALA 205
-371 GLU 203 GLN 206
-372 LEU 204 GLN 206
-373 LEU 204 VAL 207
-374 ALA 205 VAL 207
-375 ALA 205 SER 208
-376 GLN 206 SER 208
-377 VAL 207 GLN 209
-378 SER 208 LYS 210
-379 SER 208 LEU 211
-380 GLN 209 LEU 211
-381 GLN 209 MET 212
-382 LYS 210 MET 212
-383 LYS 210 GLU 213
-384 LYS 210 ILE 214
-385 LEU 211 GLU 213
-386 LEU 211 ILE 214
-387 LEU 211 ALA 215
-388 MET 212 ILE 214
-389 MET 212 ALA 215
-390 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -212.070577080147
- VDW energy between peptide-group centers: -392.015052652902
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.45906
- 2 VAL 7 ASN 28 -0.58416
- 3 VAL 7 THR 29 -0.58256
- 4 PRO 9 LYS 27 -0.37028
- 5 LEU 10 ALA 26 -0.40501
- 6 LEU 10 GLN 55 -0.50664
- 7 LEU 10 GLY 56 -0.31176
- 8 SER 11 ILE 25 -0.74926
- 9 SER 11 GLN 55 -0.82606
- 10 LEU 12 THR 23 -0.48821
- 11 LEU 12 LEU 24 -0.42046
- 12 LEU 12 LEU 54 -0.65133
- 13 GLY 13 MET 21 -0.33781
- 14 GLY 13 THR 22 -0.42643
- 15 GLY 13 VAL 53 -0.57104
- 16 ILE 14 MET 21 -0.42997
- 17 GLU 15 GLY 19 -0.47183
- 18 GLU 15 VAL 20 -0.91392
- 19 THR 16 GLY 18 -1.27942
- 20 GLY 19 ARG 60 -0.64459
- 21 VAL 20 LYS 59 -0.42685
- 22 VAL 20 ARG 60 -0.55307
- 23 ALA 26 ASN 28 -0.51953
- 24 PRO 32 ILE 91 -0.36010
- 25 THR 33 ASP 90 -0.46822
- 26 LYS 34 THR 88 -0.32662
- 27 LYS 34 PHE 89 -0.47887
- 28 HIS 35 THR 88 -0.45124
- 29 SER 36 VAL 87 -0.38328
- 30 PHE 39 ARG 219 -0.70912
- 31 SER 40 LEU 220 -0.32969
- 32 THR 41 ARG 80 -0.31048
- 33 THR 41 LEU 220 -0.31834
- 34 GLU 43 ASN 45 -0.77420
- 35 GLU 43 PRO 79 -0.48955
- 36 SER 47 ASP 73 -0.33465
- 37 SER 47 GLY 74 -0.34794
- 38 ALA 48 LEU 72 -0.48646
- 39 VAL 49 THR 223 -0.78015
- 40 SER 50 PHE 70 -0.82823
- 41 ILE 51 GLN 69 -1.06649
- 42 HIS 52 GLY 68 -0.60673
- 43 VAL 53 SER 66 -0.83765
- 44 LEU 54 ASN 64 -0.32817
- 45 LEU 54 LYS 65 -0.53874
- 46 GLN 55 ASN 64 -0.30725
- 47 ARG 60 ALA 62 -0.88667
- 48 ALA 61 ASP 63 -0.92796
- 49 ILE 85 ALA 101 -0.42534
- 50 GLU 86 ALA 101 -0.33168
- 51 PHE 89 HIS 98 -0.40267
- 52 ASP 90 LEU 97 -0.59708
- 53 ILE 91 GLY 95 -0.43239
- 54 ILE 91 ILE 96 -0.45146
- 55 ASP 92 ASP 94 -0.78985
- 56 GLY 95 LYS 115 -0.31564
- 57 ILE 96 ILE 114 -0.35039
- 58 LEU 97 THR 113 -0.59775
- 59 HIS 98 ILE 112 -0.61991
- 60 VAL 99 LYS 111 -0.49352
- 61 SER 100 GLU 109 -0.35891
- 62 SER 100 GLN 110 -0.54122
- 63 LYS 102 GLY 107 -0.44508
- 64 ASP 103 ASN 105 -0.72836
- 65 LYS 115 SER 117 -0.92903
- 66 LEU 120 GLU 124 -0.43258
- 67 ASN 121 ASP 123 -1.06696
- 68 ASN 121 GLU 124 -0.58602
- 69 GLU 122 GLU 124 -1.40220
- 70 GLU 122 ILE 125 -0.58034
- 71 ASP 123 ILE 125 -1.24916
- 72 ASP 123 GLN 126 -0.56622
- 73 GLU 124 GLN 126 -1.60961
- 74 GLU 124 LYS 127 -0.68554
- 75 ILE 125 LYS 127 -1.37931
- 76 ILE 125 MET 128 -0.40119
- 77 GLN 126 MET 128 -1.12750
- 78 GLN 126 VAL 129 -0.61629
- 79 LYS 127 VAL 129 -1.51417
- 80 LYS 127 ARG 130 -0.47952
- 81 MET 128 ARG 130 -0.75264
- 82 MET 128 ASP 131 -0.40734
- 83 VAL 129 ASP 131 -1.03338
- 84 ARG 130 ALA 132 -0.60495
- 85 ARG 130 GLU 133 -0.31920
- 86 ASP 131 GLU 133 -1.47124
- 87 ASP 131 ALA 134 -0.46146
- 88 ALA 132 ALA 134 -0.92811
- 89 ALA 132 ASN 135 -0.53518
- 90 GLU 133 ASN 135 -1.21645
- 91 ASN 135 GLU 137 -1.44561
- 92 ASN 135 ALA 138 -0.56669
- 93 ALA 136 ALA 138 -1.04286
- 94 ALA 136 ASP 139 -0.49476
- 95 GLU 137 ASP 139 -1.49646
- 96 GLU 137 ARG 140 -0.51084
- 97 ALA 138 ARG 140 -1.13731
- 98 ALA 138 LYS 141 -0.55644
- 99 ASP 139 LYS 141 -1.21068
-100 ASP 139 PHE 142 -0.48008
-101 ARG 140 PHE 142 -0.87313
-102 ARG 140 GLU 143 -0.55807
-103 LYS 141 GLU 143 -1.64135
-104 LYS 141 GLU 144 -0.41255
-105 PHE 142 GLU 144 -0.78341
-106 PHE 142 LEU 145 -0.35407
-107 GLU 143 LEU 145 -1.33844
-108 GLU 143 VAL 146 -0.37802
-109 GLU 144 VAL 146 -0.75950
-110 GLU 144 GLN 147 -0.35618
-111 LEU 145 GLN 147 -1.06908
-112 LEU 145 THR 148 -0.39082
-113 VAL 146 THR 148 -0.71463
-114 VAL 146 ARG 149 -0.43923
-115 GLN 147 ARG 149 -1.17570
-116 GLN 147 ASN 150 -0.42668
-117 THR 148 ASN 150 -0.89428
-118 THR 148 GLN 151 -0.32250
-119 ARG 149 GLN 151 -1.37521
-120 ARG 149 GLY 152 -0.45663
-121 ASN 150 GLY 152 -1.04517
-122 ASN 150 ASP 153 -0.37376
-123 GLN 151 ASP 153 -1.17471
-124 GLN 151 HIS 154 -0.60675
-125 GLY 152 HIS 154 -1.78291
-126 GLY 152 LEU 155 -0.85152
-127 ASP 153 LEU 155 -1.41813
-128 ASP 153 LEU 156 -0.63601
-129 HIS 154 LEU 156 -1.11962
-130 HIS 154 HIS 157 -0.56920
-131 LEU 155 HIS 157 -1.01957
-132 LEU 155 SER 158 -0.46770
-133 LEU 156 SER 158 -0.86512
-134 LEU 156 THR 159 -0.46132
-135 HIS 157 THR 159 -0.93277
-136 SER 158 ARG 160 -0.60050
-137 SER 158 LYS 161 -0.43187
-138 THR 159 LYS 161 -1.42281
-139 THR 159 GLN 162 -0.37449
-140 ARG 160 GLN 162 -0.58140
-141 LYS 161 VAL 163 -1.20120
-142 LYS 161 GLU 164 -0.43390
-143 GLN 162 GLU 164 -0.97863
-144 GLN 162 GLU 165 -0.38874
-145 VAL 163 GLU 165 -1.25953
-146 VAL 163 ALA 166 -0.42157
-147 GLU 164 ALA 166 -1.10413
-148 ALA 166 ASP 168 -0.95502
-149 ALA 166 LYS 169 -0.47304
-150 GLY 167 LYS 169 -0.68307
-151 PRO 171 ASP 173 -1.22370
-152 PRO 171 ASP 174 -0.63172
-153 ALA 172 ASP 174 -1.33416
-154 ALA 172 LYS 175 -0.46802
-155 ASP 173 LYS 175 -0.87860
-156 ASP 173 THR 176 -0.30323
-157 ASP 174 THR 176 -0.85669
-158 ASP 174 ALA 177 -0.34665
-159 LYS 175 ALA 177 -0.92977
-160 LYS 175 ILE 178 -0.43675
-161 THR 176 ILE 178 -1.00233
-162 THR 176 GLU 179 -0.37482
-163 ALA 177 GLU 179 -0.94995
-164 ALA 177 SER 180 -0.47345
-165 ILE 178 SER 180 -1.28132
-166 ILE 178 ALA 181 -0.60376
-167 GLU 179 ALA 181 -1.16699
-168 GLU 179 LEU 182 -0.46414
-169 SER 180 LEU 182 -1.09764
-170 SER 180 THR 183 -0.43815
-171 ALA 181 THR 183 -1.07963
-172 ALA 181 ALA 184 -0.47756
-173 LEU 182 ALA 184 -1.12547
-174 LEU 182 LEU 185 -0.46589
-175 THR 183 LEU 185 -1.08185
-176 THR 183 GLU 186 -0.43440
-177 ALA 184 GLU 186 -1.14091
-178 ALA 184 THR 187 -0.62372
-179 LEU 185 THR 187 -1.45678
-180 LEU 185 ALA 188 -0.62771
-181 GLU 186 ALA 188 -1.18531
-182 GLU 186 LEU 189 -0.38636
-183 THR 187 LEU 189 -1.03860
-184 ALA 188 LYS 190 -0.68375
-185 ASP 193 ALA 195 -0.99701
-186 ASP 193 ALA 196 -0.40952
-187 LYS 194 ALA 196 -1.24778
-188 LYS 194 ILE 197 -0.61643
-189 ALA 195 ILE 197 -1.34340
-190 ALA 195 GLU 198 -0.77917
-191 ALA 196 GLU 198 -1.31360
-192 ALA 196 ALA 199 -0.51219
-193 ILE 197 ALA 199 -0.96558
-194 ILE 197 LYS 200 -0.53144
-195 GLU 198 LYS 200 -1.29445
-196 GLU 198 MET 201 -0.41578
-197 ALA 199 MET 201 -0.86053
-198 ALA 199 GLN 202 -0.37801
-199 LYS 200 GLN 202 -1.35856
-200 LYS 200 GLU 203 -0.48846
-201 MET 201 GLU 203 -1.20277
-202 MET 201 LEU 204 -0.56599
-203 GLN 202 LEU 204 -1.69469
-204 GLN 202 ALA 205 -0.84892
-205 GLU 203 ALA 205 -1.46633
-206 GLU 203 GLN 206 -0.40338
-207 LEU 204 GLN 206 -0.91603
-208 LEU 204 VAL 207 -0.34937
-209 ALA 205 VAL 207 -0.64705
-210 SER 208 LYS 210 -0.93416
-211 SER 208 LEU 211 -0.42516
-212 GLN 209 LEU 211 -0.97566
-213 GLN 209 MET 212 -0.40023
-214 LYS 210 MET 212 -1.25330
-215 LYS 210 GLU 213 -0.53184
-216 LEU 211 GLU 213 -1.34799
-217 LEU 211 ILE 214 -0.75835
-218 MET 212 ILE 214 -1.37248
-219 MET 212 ALA 215 -0.59772
-220 GLU 213 ALA 215 -0.98673
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.45906
- 2 VAL 7 ASN 28 -0.58416
- 3 PRO 9 LYS 27 -0.37028
- 4 LEU 10 ALA 26 -0.40501
- 5 LEU 10 GLY 56 -0.31176
- 6 SER 11 ILE 25 -0.74926
- 7 SER 11 GLN 55 -0.82606
- 8 LEU 12 THR 23 -0.48821
- 9 LEU 12 LEU 54 -0.65133
- 10 GLY 13 THR 22 -0.42643
- 11 GLY 13 VAL 53 -0.57104
- 12 ILE 14 MET 21 -0.42997
- 13 GLU 15 VAL 20 -0.91392
- 14 THR 16 GLY 18 -1.27942
- 15 GLY 19 ARG 60 -0.64459
- 16 VAL 20 LYS 59 -0.42685
- 17 ALA 26 ASN 28 -0.51953
- 18 PRO 32 ILE 91 -0.36010
- 19 THR 33 ASP 90 -0.46822
- 20 LYS 34 PHE 89 -0.47887
- 21 HIS 35 THR 88 -0.45124
- 22 SER 36 VAL 87 -0.38328
- 23 PHE 39 ARG 219 -0.70912
- 24 SER 40 LEU 220 -0.32969
- 25 THR 41 ARG 80 -0.31048
- 26 GLU 43 ASN 45 -0.77420
- 27 GLU 43 PRO 79 -0.48955
- 28 SER 47 GLY 74 -0.34794
- 29 ALA 48 LEU 72 -0.48646
- 30 VAL 49 THR 223 -0.78015
- 31 SER 50 PHE 70 -0.82823
- 32 ILE 51 GLN 69 -1.06649
- 33 HIS 52 GLY 68 -0.60673
- 34 VAL 53 SER 66 -0.83765
- 35 LEU 54 LYS 65 -0.53874
- 36 GLN 55 ASN 64 -0.30725
- 37 ARG 60 ALA 62 -0.88667
- 38 ALA 61 ASP 63 -0.92796
- 39 ILE 85 ALA 101 -0.42534
- 40 PHE 89 HIS 98 -0.40267
- 41 ASP 90 LEU 97 -0.59708
- 42 ILE 91 ILE 96 -0.45146
- 43 ASP 92 ASP 94 -0.78985
- 44 GLY 95 LYS 115 -0.31564
- 45 ILE 96 ILE 114 -0.35039
- 46 LEU 97 THR 113 -0.59775
- 47 HIS 98 ILE 112 -0.61991
- 48 VAL 99 LYS 111 -0.49352
- 49 SER 100 GLN 110 -0.54122
- 50 LYS 102 GLY 107 -0.44508
- 51 ASP 103 ASN 105 -0.72836
- 52 LYS 115 SER 117 -0.92903
- 53 LEU 120 GLU 124 -0.43258
- 54 ASN 121 ASP 123 -1.06696
- 55 ASN 121 GLU 124 -0.58602
- 56 GLU 122 GLU 124 -1.40220
- 57 GLU 122 ILE 125 -0.58034
- 58 ASP 123 ILE 125 -1.24916
- 59 ASP 123 GLN 126 -0.56622
- 60 GLU 124 GLN 126 -1.60961
- 61 GLU 124 LYS 127 -0.68554
- 62 ILE 125 LYS 127 -1.37931
- 63 ILE 125 MET 128 -0.40119
- 64 GLN 126 MET 128 -1.12750
- 65 GLN 126 VAL 129 -0.61629
- 66 LYS 127 VAL 129 -1.51417
- 67 LYS 127 ARG 130 -0.47952
- 68 MET 128 ARG 130 -0.75264
- 69 MET 128 ASP 131 -0.40734
- 70 VAL 129 ASP 131 -1.03338
- 71 ARG 130 ALA 132 -0.60495
- 72 ARG 130 GLU 133 -0.31920
- 73 ASP 131 GLU 133 -1.47124
- 74 ASP 131 ALA 134 -0.46146
- 75 ALA 132 ALA 134 -0.92811
- 76 ALA 132 ASN 135 -0.53518
- 77 GLU 133 ASN 135 -1.21645
- 78 ASN 135 GLU 137 -1.44561
- 79 ASN 135 ALA 138 -0.56669
- 80 ALA 136 ALA 138 -1.04286
- 81 ALA 136 ASP 139 -0.49476
- 82 GLU 137 ASP 139 -1.49646
- 83 GLU 137 ARG 140 -0.51084
- 84 ALA 138 ARG 140 -1.13731
- 85 ALA 138 LYS 141 -0.55644
- 86 ASP 139 LYS 141 -1.21068
- 87 ASP 139 PHE 142 -0.48008
- 88 ARG 140 PHE 142 -0.87313
- 89 ARG 140 GLU 143 -0.55807
- 90 LYS 141 GLU 143 -1.64135
- 91 LYS 141 GLU 144 -0.41255
- 92 PHE 142 GLU 144 -0.78341
- 93 PHE 142 LEU 145 -0.35407
- 94 GLU 143 LEU 145 -1.33844
- 95 GLU 143 VAL 146 -0.37802
- 96 GLU 144 VAL 146 -0.75950
- 97 GLU 144 GLN 147 -0.35618
- 98 LEU 145 GLN 147 -1.06908
- 99 LEU 145 THR 148 -0.39082
-100 VAL 146 THR 148 -0.71463
-101 VAL 146 ARG 149 -0.43923
-102 GLN 147 ARG 149 -1.17570
-103 GLN 147 ASN 150 -0.42668
-104 THR 148 ASN 150 -0.89428
-105 THR 148 GLN 151 -0.32250
-106 ARG 149 GLN 151 -1.37521
-107 ARG 149 GLY 152 -0.45663
-108 ASN 150 GLY 152 -1.04517
-109 ASN 150 ASP 153 -0.37376
-110 GLN 151 ASP 153 -1.17471
-111 GLN 151 HIS 154 -0.60675
-112 GLY 152 HIS 154 -1.78291
-113 GLY 152 LEU 155 -0.85152
-114 ASP 153 LEU 155 -1.41813
-115 ASP 153 LEU 156 -0.63601
-116 HIS 154 LEU 156 -1.11962
-117 HIS 154 HIS 157 -0.56920
-118 LEU 155 HIS 157 -1.01957
-119 LEU 155 SER 158 -0.46770
-120 LEU 156 SER 158 -0.86512
-121 LEU 156 THR 159 -0.46132
-122 HIS 157 THR 159 -0.93277
-123 SER 158 ARG 160 -0.60050
-124 SER 158 LYS 161 -0.43187
-125 THR 159 LYS 161 -1.42281
-126 THR 159 GLN 162 -0.37449
-127 ARG 160 GLN 162 -0.58140
-128 LYS 161 VAL 163 -1.20120
-129 LYS 161 GLU 164 -0.43390
-130 GLN 162 GLU 164 -0.97863
-131 GLN 162 GLU 165 -0.38874
-132 VAL 163 GLU 165 -1.25953
-133 VAL 163 ALA 166 -0.42157
-134 GLU 164 ALA 166 -1.10413
-135 ALA 166 ASP 168 -0.95502
-136 ALA 166 LYS 169 -0.47304
-137 GLY 167 LYS 169 -0.68307
-138 PRO 171 ASP 173 -1.22370
-139 PRO 171 ASP 174 -0.63172
-140 ALA 172 ASP 174 -1.33416
-141 ALA 172 LYS 175 -0.46802
-142 ASP 173 LYS 175 -0.87860
-143 ASP 173 THR 176 -0.30323
-144 ASP 174 THR 176 -0.85669
-145 ASP 174 ALA 177 -0.34665
-146 LYS 175 ALA 177 -0.92977
-147 LYS 175 ILE 178 -0.43675
-148 THR 176 ILE 178 -1.00233
-149 THR 176 GLU 179 -0.37482
-150 ALA 177 GLU 179 -0.94995
-151 ALA 177 SER 180 -0.47345
-152 ILE 178 SER 180 -1.28132
-153 ILE 178 ALA 181 -0.60376
-154 GLU 179 ALA 181 -1.16699
-155 GLU 179 LEU 182 -0.46414
-156 SER 180 LEU 182 -1.09764
-157 SER 180 THR 183 -0.43815
-158 ALA 181 THR 183 -1.07963
-159 ALA 181 ALA 184 -0.47756
-160 LEU 182 ALA 184 -1.12547
-161 LEU 182 LEU 185 -0.46589
-162 THR 183 LEU 185 -1.08185
-163 THR 183 GLU 186 -0.43440
-164 ALA 184 GLU 186 -1.14091
-165 ALA 184 THR 187 -0.62372
-166 LEU 185 THR 187 -1.45678
-167 LEU 185 ALA 188 -0.62771
-168 GLU 186 ALA 188 -1.18531
-169 GLU 186 LEU 189 -0.38636
-170 THR 187 LEU 189 -1.03860
-171 ALA 188 LYS 190 -0.68375
-172 ASP 193 ALA 195 -0.99701
-173 ASP 193 ALA 196 -0.40952
-174 LYS 194 ALA 196 -1.24778
-175 LYS 194 ILE 197 -0.61643
-176 ALA 195 ILE 197 -1.34340
-177 ALA 195 GLU 198 -0.77917
-178 ALA 196 GLU 198 -1.31360
-179 ALA 196 ALA 199 -0.51219
-180 ILE 197 ALA 199 -0.96558
-181 ILE 197 LYS 200 -0.53144
-182 GLU 198 LYS 200 -1.29445
-183 GLU 198 MET 201 -0.41578
-184 ALA 199 MET 201 -0.86053
-185 ALA 199 GLN 202 -0.37801
-186 LYS 200 GLN 202 -1.35856
-187 LYS 200 GLU 203 -0.48846
-188 MET 201 GLU 203 -1.20277
-189 MET 201 LEU 204 -0.56599
-190 GLN 202 LEU 204 -1.69469
-191 GLN 202 ALA 205 -0.84892
-192 GLU 203 ALA 205 -1.46633
-193 GLU 203 GLN 206 -0.40338
-194 LEU 204 GLN 206 -0.91603
-195 LEU 204 VAL 207 -0.34937
-196 ALA 205 VAL 207 -0.64705
-197 SER 208 LYS 210 -0.93416
-198 SER 208 LEU 211 -0.42516
-199 GLN 209 LEU 211 -0.97566
-200 GLN 209 MET 212 -0.40023
-201 LYS 210 MET 212 -1.25330
-202 LYS 210 GLU 213 -0.53184
-203 LEU 211 GLU 213 -1.34799
-204 LEU 211 ILE 214 -0.75835
-205 MET 212 ILE 214 -1.37248
-206 MET 212 ALA 215 -0.59772
-207 GLU 213 ALA 215 -0.98673
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 171 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 88 91 98 95
-antiparallel beta 8 94 100 115 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 89 92 99 96
- beta 95 101 116 110
- helix 122 133
- helix 136 161
- helix 172 191
- helix 194 209
- helix 210 216
- roznica 0.366379053946607 1
- roznica 0.366101497755658 1
- roznica 0.365830327715117 1
- roznica 0.365565657194791 1
- roznica 0.365307585777562 1
- roznica 0.365056199573357 1
- roznica 0.364811571623060 1
- roznica 0.364573762414948 1
- roznica 0.364342820483197 1
- roznica 0.364118783106557 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 VAL 20 LYS 59
- 54 VAL 20 ARG 60
- 55 THR 23 ILE 25
- 56 ALA 26 ASN 28
- 57 LYS 27 THR 29
- 58 THR 30 PRO 32
- 59 ILE 31 ILE 91
- 60 ILE 31 ASP 92
- 61 PRO 32 ASP 90
- 62 PRO 32 ILE 91
- 63 THR 33 PHE 89
- 64 THR 33 ASP 90
- 65 LYS 34 THR 88
- 66 LYS 34 PHE 89
- 67 HIS 35 VAL 87
- 68 HIS 35 THR 88
- 69 SER 36 GLU 86
- 70 SER 36 VAL 87
- 71 GLN 37 GLU 86
- 72 VAL 38 GLN 84
- 73 VAL 38 ASN 218
- 74 PHE 39 PRO 83
- 75 PHE 39 GLN 84
- 76 PHE 39 ASN 218
- 77 PHE 39 ARG 219
- 78 PHE 39 LEU 220
- 79 SER 40 ARG 80
- 80 SER 40 GLY 81
- 81 SER 40 MET 82
- 82 SER 40 PRO 83
- 83 SER 40 ARG 219
- 84 SER 40 LEU 220
- 85 THR 41 GLU 43
- 86 THR 41 ARG 80
- 87 THR 41 LEU 220
- 88 THR 41 LEU 221
- 89 ALA 42 ARG 80
- 90 GLU 43 ASN 45
- 91 GLU 43 PRO 79
- 92 ASP 44 GLN 46
- 93 ASP 44 PRO 77
- 94 ASP 44 ALA 78
- 95 ASP 44 PRO 79
- 96 ASN 45 SER 47
- 97 ASN 45 PRO 77
- 98 GLN 46 ALA 48
- 99 SER 47 ASP 73
-100 SER 47 GLY 74
-101 ALA 48 ASN 71
-102 ALA 48 LEU 72
-103 ALA 48 ASP 73
-104 ALA 48 THR 223
-105 VAL 49 PHE 70
-106 VAL 49 ASN 71
-107 VAL 49 LEU 222
-108 VAL 49 THR 223
-109 SER 50 GLN 69
-110 SER 50 PHE 70
-111 SER 50 ASN 71
-112 ILE 51 GLY 68
-113 ILE 51 GLN 69
-114 ILE 51 PHE 70
-115 HIS 52 SER 66
-116 HIS 52 LEU 67
-117 HIS 52 GLY 68
-118 HIS 52 GLN 69
-119 VAL 53 LYS 65
-120 VAL 53 SER 66
-121 VAL 53 LEU 67
-122 LEU 54 ASN 64
-123 LEU 54 LYS 65
-124 LEU 54 SER 66
-125 GLN 55 ASN 64
-126 GLY 56 ARG 58
-127 GLU 57 LYS 59
-128 ARG 58 ARG 60
-129 LYS 59 ALA 61
-130 ARG 60 ALA 62
-131 ARG 60 ASP 63
-132 ALA 61 ASP 63
-133 ALA 62 ASN 64
-134 LYS 65 LEU 67
-135 SER 66 GLY 68
-136 ILE 75 PRO 77
-137 ALA 78 ARG 80
-138 PRO 79 GLY 81
-139 ARG 80 MET 82
-140 GLY 81 PRO 83
-141 ILE 85 ALA 101
-142 ILE 85 LYS 102
-143 GLU 86 SER 100
-144 GLU 86 ALA 101
-145 VAL 87 VAL 99
-146 VAL 87 SER 100
-147 THR 88 HIS 98
-148 THR 88 VAL 99
-149 PHE 89 LEU 97
-150 PHE 89 HIS 98
-151 ASP 90 ILE 96
-152 ASP 90 LEU 97
-153 ILE 91 ALA 93
-154 ILE 91 ASP 94
-155 ILE 91 GLY 95
-156 ILE 91 ILE 96
-157 ILE 91 LEU 97
-158 ASP 92 ASP 94
-159 ASP 92 GLY 95
-160 ALA 93 GLY 95
-161 ASP 94 ILE 96
-162 GLY 95 LYS 115
-163 ILE 96 THR 113
-164 ILE 96 ILE 114
-165 ILE 96 LYS 115
-166 LEU 97 ILE 112
-167 LEU 97 THR 113
-168 HIS 98 LYS 111
-169 HIS 98 ILE 112
-170 HIS 98 THR 113
-171 VAL 99 GLN 110
-172 VAL 99 LYS 111
-173 SER 100 GLU 109
-174 SER 100 GLN 110
-175 ALA 101 LYS 108
-176 ALA 101 GLU 109
-177 LYS 102 LYS 104
-178 LYS 102 SER 106
-179 LYS 102 GLY 107
-180 LYS 102 LYS 108
-181 ASP 103 ASN 105
-182 ASP 103 SER 106
-183 LYS 104 SER 106
-184 ASN 105 GLY 107
-185 ILE 114 ALA 116
-186 LYS 115 SER 117
-187 ALA 116 SER 118
-188 LEU 120 GLU 122
-189 LEU 120 ASP 123
-190 LEU 120 GLU 124
-191 ASN 121 ASP 123
-192 ASN 121 GLU 124
-193 ASN 121 ILE 125
-194 GLU 122 GLU 124
-195 GLU 122 ILE 125
-196 GLU 122 GLN 126
-197 ASP 123 ILE 125
-198 ASP 123 GLN 126
-199 ASP 123 LYS 127
-200 GLU 124 GLN 126
-201 GLU 124 LYS 127
-202 ILE 125 LYS 127
-203 ILE 125 MET 128
-204 GLN 126 MET 128
-205 GLN 126 VAL 129
-206 GLN 126 ARG 130
-207 LYS 127 VAL 129
-208 LYS 127 ARG 130
-209 LYS 127 ASP 131
-210 MET 128 ARG 130
-211 MET 128 ASP 131
-212 VAL 129 ASP 131
-213 VAL 129 ALA 132
-214 ARG 130 ALA 132
-215 ARG 130 GLU 133
-216 ASP 131 GLU 133
-217 ASP 131 ALA 134
-218 ASP 131 ASN 135
-219 ALA 132 ALA 134
-220 ALA 132 ASN 135
-221 GLU 133 ASN 135
-222 ALA 134 ALA 136
-223 ASN 135 GLU 137
-224 ASN 135 ALA 138
-225 ASN 135 ASP 139
-226 ALA 136 ALA 138
-227 ALA 136 ASP 139
-228 GLU 137 ASP 139
-229 GLU 137 ARG 140
-230 ALA 138 ARG 140
-231 ALA 138 LYS 141
-232 ALA 138 PHE 142
-233 ASP 139 LYS 141
-234 ASP 139 PHE 142
-235 ASP 139 GLU 143
-236 ARG 140 PHE 142
-237 ARG 140 GLU 143
-238 LYS 141 GLU 143
-239 LYS 141 GLU 144
-240 PHE 142 GLU 144
-241 PHE 142 LEU 145
-242 GLU 143 LEU 145
-243 GLU 143 VAL 146
-244 GLU 144 VAL 146
-245 GLU 144 GLN 147
-246 LEU 145 GLN 147
-247 LEU 145 THR 148
-248 LEU 145 ARG 149
-249 VAL 146 THR 148
-250 VAL 146 ARG 149
-251 VAL 146 ASN 150
-252 GLN 147 ARG 149
-253 GLN 147 ASN 150
-254 THR 148 ASN 150
-255 THR 148 GLN 151
-256 ARG 149 GLN 151
-257 ARG 149 GLY 152
-258 ASN 150 GLY 152
-259 ASN 150 ASP 153
-260 GLN 151 ASP 153
-261 GLN 151 HIS 154
-262 GLN 151 LEU 155
-263 GLY 152 HIS 154
-264 GLY 152 LEU 155
-265 GLY 152 LEU 156
-266 ASP 153 LEU 155
-267 ASP 153 LEU 156
-268 ASP 153 HIS 157
-269 HIS 154 LEU 156
-270 HIS 154 HIS 157
-271 HIS 154 SER 158
-272 LEU 155 HIS 157
-273 LEU 155 SER 158
-274 LEU 155 THR 159
-275 LEU 156 SER 158
-276 LEU 156 THR 159
-277 HIS 157 THR 159
-278 HIS 157 ARG 160
-279 SER 158 ARG 160
-280 SER 158 LYS 161
-281 SER 158 GLN 162
-282 THR 159 LYS 161
-283 THR 159 GLN 162
-284 ARG 160 GLN 162
-285 ARG 160 VAL 163
-286 LYS 161 VAL 163
-287 LYS 161 GLU 164
-288 GLN 162 GLU 164
-289 GLN 162 GLU 165
-290 VAL 163 GLU 165
-291 VAL 163 ALA 166
-292 GLU 164 ALA 166
-293 GLU 165 GLY 167
-294 ALA 166 ASP 168
-295 ALA 166 LYS 169
-296 GLY 167 LYS 169
-297 ASP 168 LEU 170
-298 LEU 170 ALA 172
-299 LEU 170 ASP 174
-300 PRO 171 ASP 173
-301 PRO 171 ASP 174
-302 PRO 171 LYS 175
-303 ALA 172 ASP 174
-304 ALA 172 LYS 175
-305 ASP 173 LYS 175
-306 ASP 173 THR 176
-307 ASP 174 THR 176
-308 ASP 174 ALA 177
-309 LYS 175 ALA 177
-310 LYS 175 ILE 178
-311 THR 176 ILE 178
-312 THR 176 GLU 179
-313 ALA 177 GLU 179
-314 ALA 177 SER 180
-315 ALA 177 ALA 181
-316 ILE 178 SER 180
-317 ILE 178 ALA 181
-318 ILE 178 LEU 182
-319 GLU 179 ALA 181
-320 GLU 179 LEU 182
-321 SER 180 LEU 182
-322 SER 180 THR 183
-323 ALA 181 THR 183
-324 ALA 181 ALA 184
-325 LEU 182 ALA 184
-326 LEU 182 LEU 185
-327 THR 183 LEU 185
-328 THR 183 GLU 186
-329 THR 183 THR 187
-330 ALA 184 GLU 186
-331 ALA 184 THR 187
-332 ALA 184 ALA 188
-333 LEU 185 THR 187
-334 LEU 185 ALA 188
-335 GLU 186 ALA 188
-336 GLU 186 LEU 189
-337 THR 187 LEU 189
-338 THR 187 LYS 190
-339 ALA 188 LYS 190
-340 LEU 189 GLY 191
-341 GLY 191 ASP 193
-342 GLU 192 LYS 194
-343 ASP 193 ALA 195
-344 ASP 193 ALA 196
-345 LYS 194 ALA 196
-346 LYS 194 ILE 197
-347 LYS 194 GLU 198
-348 ALA 195 ILE 197
-349 ALA 195 GLU 198
-350 ALA 195 ALA 199
-351 ALA 196 GLU 198
-352 ALA 196 ALA 199
-353 ALA 196 LYS 200
-354 ILE 197 ALA 199
-355 ILE 197 LYS 200
-356 ILE 197 MET 201
-357 GLU 198 LYS 200
-358 GLU 198 MET 201
-359 ALA 199 MET 201
-360 ALA 199 GLN 202
-361 LYS 200 GLN 202
-362 LYS 200 GLU 203
-363 MET 201 GLU 203
-364 MET 201 LEU 204
-365 MET 201 ALA 205
-366 GLN 202 LEU 204
-367 GLN 202 ALA 205
-368 GLN 202 GLN 206
-369 GLU 203 ALA 205
-370 GLU 203 GLN 206
-371 LEU 204 GLN 206
-372 LEU 204 VAL 207
-373 ALA 205 VAL 207
-374 ALA 205 SER 208
-375 GLN 206 SER 208
-376 VAL 207 GLN 209
-377 SER 208 LYS 210
-378 SER 208 LEU 211
-379 GLN 209 LEU 211
-380 GLN 209 MET 212
-381 LYS 210 MET 212
-382 LYS 210 GLU 213
-383 LYS 210 ILE 214
-384 LEU 211 GLU 213
-385 LEU 211 ILE 214
-386 LEU 211 ALA 215
-387 MET 212 ILE 214
-388 MET 212 ALA 215
-389 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -211.988695238443
- VDW energy between peptide-group centers: -392.232954280826
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.45140
- 2 VAL 7 ASN 28 -0.58386
- 3 VAL 7 THR 29 -0.57772
- 4 PRO 9 LYS 27 -0.37010
- 5 LEU 10 ALA 26 -0.40120
- 6 LEU 10 GLN 55 -0.50481
- 7 LEU 10 GLY 56 -0.31239
- 8 SER 11 ILE 25 -0.75175
- 9 SER 11 GLN 55 -0.82278
- 10 LEU 12 THR 23 -0.48838
- 11 LEU 12 LEU 24 -0.42153
- 12 LEU 12 LEU 54 -0.64730
- 13 GLY 13 MET 21 -0.33787
- 14 GLY 13 THR 22 -0.42833
- 15 GLY 13 VAL 53 -0.57466
- 16 ILE 14 MET 21 -0.43155
- 17 GLU 15 GLY 19 -0.47013
- 18 GLU 15 VAL 20 -0.92746
- 19 THR 16 GLY 18 -1.26469
- 20 GLY 19 ARG 60 -0.64050
- 21 VAL 20 LYS 59 -0.42238
- 22 VAL 20 ARG 60 -0.54930
- 23 ALA 26 ASN 28 -0.51738
- 24 PRO 32 ILE 91 -0.35915
- 25 THR 33 ASP 90 -0.46753
- 26 LYS 34 THR 88 -0.32710
- 27 LYS 34 PHE 89 -0.48422
- 28 HIS 35 THR 88 -0.45248
- 29 SER 36 VAL 87 -0.37977
- 30 PHE 39 ARG 219 -0.69938
- 31 SER 40 LEU 220 -0.33155
- 32 THR 41 ARG 80 -0.31122
- 33 THR 41 LEU 220 -0.31483
- 34 GLU 43 ASN 45 -0.78432
- 35 GLU 43 PRO 79 -0.46839
- 36 SER 47 ASP 73 -0.33606
- 37 SER 47 GLY 74 -0.34397
- 38 ALA 48 LEU 72 -0.48909
- 39 VAL 49 THR 223 -0.77215
- 40 SER 50 PHE 70 -0.83781
- 41 ILE 51 GLN 69 -1.07140
- 42 HIS 52 GLY 68 -0.60159
- 43 VAL 53 SER 66 -0.83447
- 44 LEU 54 ASN 64 -0.32903
- 45 LEU 54 LYS 65 -0.53723
- 46 GLN 55 ASN 64 -0.30688
- 47 ARG 60 ALA 62 -0.88073
- 48 ALA 61 ASP 63 -0.92965
- 49 ILE 85 ALA 101 -0.42380
- 50 GLU 86 ALA 101 -0.33086
- 51 PHE 89 HIS 98 -0.40003
- 52 ASP 90 LEU 97 -0.59715
- 53 ILE 91 GLY 95 -0.43121
- 54 ILE 91 ILE 96 -0.45113
- 55 ASP 92 ASP 94 -0.78463
- 56 GLY 95 LYS 115 -0.31875
- 57 ILE 96 ILE 114 -0.35150
- 58 LEU 97 THR 113 -0.59697
- 59 HIS 98 ILE 112 -0.62086
- 60 VAL 99 LYS 111 -0.49607
- 61 SER 100 GLU 109 -0.35559
- 62 SER 100 GLN 110 -0.53573
- 63 LYS 102 GLY 107 -0.44252
- 64 ASP 103 ASN 105 -0.72904
- 65 LYS 115 SER 117 -0.93670
- 66 LEU 120 GLU 124 -0.42927
- 67 ASN 121 ASP 123 -1.05703
- 68 ASN 121 GLU 124 -0.57013
- 69 GLU 122 GLU 124 -1.35669
- 70 GLU 122 ILE 125 -0.57972
- 71 ASP 123 ILE 125 -1.28854
- 72 ASP 123 GLN 126 -0.57964
- 73 GLU 124 GLN 126 -1.63097
- 74 GLU 124 LYS 127 -0.68794
- 75 ILE 125 LYS 127 -1.34373
- 76 ILE 125 MET 128 -0.39709
- 77 GLN 126 MET 128 -1.11681
- 78 GLN 126 VAL 129 -0.60789
- 79 LYS 127 VAL 129 -1.49849
- 80 LYS 127 ARG 130 -0.48027
- 81 MET 128 ARG 130 -0.76014
- 82 MET 128 ASP 131 -0.41112
- 83 VAL 129 ASP 131 -1.03090
- 84 ARG 130 ALA 132 -0.62365
- 85 ARG 130 GLU 133 -0.32718
- 86 ASP 131 GLU 133 -1.46946
- 87 ASP 131 ALA 134 -0.46090
- 88 ALA 132 ALA 134 -0.92223
- 89 ALA 132 ASN 135 -0.51998
- 90 GLU 133 ASN 135 -1.17267
- 91 ASN 135 GLU 137 -1.46505
- 92 ASN 135 ALA 138 -0.57386
- 93 ALA 136 ALA 138 -1.03838
- 94 ALA 136 ASP 139 -0.48843
- 95 GLU 137 ASP 139 -1.45218
- 96 GLU 137 ARG 140 -0.49812
- 97 ALA 138 ARG 140 -1.12687
- 98 ALA 138 LYS 141 -0.55091
- 99 ASP 139 LYS 141 -1.21654
-100 ASP 139 PHE 142 -0.49482
-101 ARG 140 PHE 142 -0.89654
-102 ARG 140 GLU 143 -0.56908
-103 LYS 141 GLU 143 -1.65495
-104 LYS 141 GLU 144 -0.41179
-105 PHE 142 GLU 144 -0.77748
-106 PHE 142 LEU 145 -0.35008
-107 GLU 143 LEU 145 -1.30840
-108 GLU 143 VAL 146 -0.37253
-109 GLU 144 VAL 146 -0.76743
-110 GLU 144 GLN 147 -0.35654
-111 LEU 145 GLN 147 -1.07234
-112 LEU 145 THR 148 -0.39894
-113 VAL 146 THR 148 -0.72709
-114 VAL 146 ARG 149 -0.44292
-115 GLN 147 ARG 149 -1.18226
-116 GLN 147 ASN 150 -0.42329
-117 THR 148 ASN 150 -0.88260
-118 THR 148 GLN 151 -0.31874
-119 ARG 149 GLN 151 -1.34120
-120 ARG 149 GLY 152 -0.45021
-121 ASN 150 GLY 152 -1.05492
-122 ASN 150 ASP 153 -0.37985
-123 GLN 151 ASP 153 -1.19387
-124 GLN 151 HIS 154 -0.61270
-125 GLY 152 HIS 154 -1.78713
-126 GLY 152 LEU 155 -0.85328
-127 ASP 153 LEU 155 -1.42276
-128 ASP 153 LEU 156 -0.63455
-129 HIS 154 LEU 156 -1.12277
-130 HIS 154 HIS 157 -0.57051
-131 LEU 155 HIS 157 -1.02888
-132 LEU 155 SER 158 -0.47044
-133 LEU 156 SER 158 -0.86634
-134 LEU 156 THR 159 -0.45944
-135 HIS 157 THR 159 -0.93566
-136 SER 158 ARG 160 -0.61361
-137 SER 158 LYS 161 -0.43836
-138 THR 159 LYS 161 -1.42232
-139 THR 159 GLN 162 -0.37645
-140 ARG 160 GLN 162 -0.58679
-141 LYS 161 VAL 163 -1.17731
-142 LYS 161 GLU 164 -0.43365
-143 GLN 162 GLU 164 -0.99469
-144 GLN 162 GLU 165 -0.39463
-145 VAL 163 GLU 165 -1.27025
-146 VAL 163 ALA 166 -0.42328
-147 GLU 164 ALA 166 -1.08398
-148 ALA 166 ASP 168 -0.93913
-149 ALA 166 LYS 169 -0.47108
-150 GLY 167 LYS 169 -0.68442
-151 PRO 171 ASP 173 -1.22302
-152 PRO 171 ASP 174 -0.63444
-153 ALA 172 ASP 174 -1.34037
-154 ALA 172 LYS 175 -0.46986
-155 ASP 173 LYS 175 -0.87908
-156 ASP 173 THR 176 -0.30424
-157 ASP 174 THR 176 -0.85970
-158 ASP 174 ALA 177 -0.34819
-159 LYS 175 ALA 177 -0.93794
-160 LYS 175 ILE 178 -0.43784
-161 THR 176 ILE 178 -1.00260
-162 THR 176 GLU 179 -0.37594
-163 ALA 177 GLU 179 -0.95465
-164 ALA 177 SER 180 -0.47211
-165 ILE 178 SER 180 -1.27479
-166 ILE 178 ALA 181 -0.60354
-167 GLU 179 ALA 181 -1.17048
-168 GLU 179 LEU 182 -0.46396
-169 SER 180 LEU 182 -1.08670
-170 SER 180 THR 183 -0.43775
-171 ALA 181 THR 183 -1.08319
-172 ALA 181 ALA 184 -0.47905
-173 LEU 182 ALA 184 -1.12749
-174 LEU 182 LEU 185 -0.46427
-175 THR 183 LEU 185 -1.07420
-176 THR 183 GLU 186 -0.43442
-177 ALA 184 GLU 186 -1.15044
-178 ALA 184 THR 187 -0.62759
-179 LEU 185 THR 187 -1.46575
-180 LEU 185 ALA 188 -0.63582
-181 GLU 186 ALA 188 -1.19655
-182 GLU 186 LEU 189 -0.38730
-183 THR 187 LEU 189 -1.03584
-184 ALA 188 LYS 190 -0.68063
-185 ASP 193 ALA 195 -0.99574
-186 ASP 193 ALA 196 -0.41137
-187 LYS 194 ALA 196 -1.25960
-188 LYS 194 ILE 197 -0.61758
-189 ALA 195 ILE 197 -1.33613
-190 ALA 195 GLU 198 -0.77677
-191 ALA 196 GLU 198 -1.30734
-192 ALA 196 ALA 199 -0.51657
-193 ILE 197 ALA 199 -0.97517
-194 ILE 197 LYS 200 -0.53600
-195 GLU 198 LYS 200 -1.29486
-196 GLU 198 MET 201 -0.41672
-197 ALA 199 MET 201 -0.85767
-198 ALA 199 GLN 202 -0.37652
-199 LYS 200 GLN 202 -1.35417
-200 LYS 200 GLU 203 -0.48723
-201 MET 201 GLU 203 -1.20445
-202 MET 201 LEU 204 -0.56588
-203 GLN 202 LEU 204 -1.69294
-204 GLN 202 ALA 205 -0.84704
-205 GLU 203 ALA 205 -1.45292
-206 GLU 203 GLN 206 -0.40373
-207 LEU 204 GLN 206 -0.91881
-208 LEU 204 VAL 207 -0.34876
-209 ALA 205 VAL 207 -0.64587
-210 SER 208 LYS 210 -0.93902
-211 SER 208 LEU 211 -0.43076
-212 GLN 209 LEU 211 -0.98045
-213 GLN 209 MET 212 -0.40312
-214 LYS 210 MET 212 -1.26328
-215 LYS 210 GLU 213 -0.53192
-216 LEU 211 GLU 213 -1.33874
-217 LEU 211 ILE 214 -0.75842
-218 MET 212 ILE 214 -1.37879
-219 MET 212 ALA 215 -0.59444
-220 GLU 213 ALA 215 -0.98586
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.45140
- 2 VAL 7 ASN 28 -0.58386
- 3 PRO 9 LYS 27 -0.37010
- 4 LEU 10 ALA 26 -0.40120
- 5 LEU 10 GLY 56 -0.31239
- 6 SER 11 ILE 25 -0.75175
- 7 SER 11 GLN 55 -0.82278
- 8 LEU 12 THR 23 -0.48838
- 9 LEU 12 LEU 54 -0.64730
- 10 GLY 13 THR 22 -0.42833
- 11 GLY 13 VAL 53 -0.57466
- 12 ILE 14 MET 21 -0.43155
- 13 GLU 15 VAL 20 -0.92746
- 14 THR 16 GLY 18 -1.26469
- 15 GLY 19 ARG 60 -0.64050
- 16 VAL 20 LYS 59 -0.42238
- 17 ALA 26 ASN 28 -0.51738
- 18 PRO 32 ILE 91 -0.35915
- 19 THR 33 ASP 90 -0.46753
- 20 LYS 34 PHE 89 -0.48422
- 21 HIS 35 THR 88 -0.45248
- 22 SER 36 VAL 87 -0.37977
- 23 PHE 39 ARG 219 -0.69938
- 24 SER 40 LEU 220 -0.33155
- 25 THR 41 ARG 80 -0.31122
- 26 GLU 43 ASN 45 -0.78432
- 27 GLU 43 PRO 79 -0.46839
- 28 SER 47 GLY 74 -0.34397
- 29 ALA 48 LEU 72 -0.48909
- 30 VAL 49 THR 223 -0.77215
- 31 SER 50 PHE 70 -0.83781
- 32 ILE 51 GLN 69 -1.07140
- 33 HIS 52 GLY 68 -0.60159
- 34 VAL 53 SER 66 -0.83447
- 35 LEU 54 LYS 65 -0.53723
- 36 GLN 55 ASN 64 -0.30688
- 37 ARG 60 ALA 62 -0.88073
- 38 ALA 61 ASP 63 -0.92965
- 39 ILE 85 ALA 101 -0.42380
- 40 PHE 89 HIS 98 -0.40003
- 41 ASP 90 LEU 97 -0.59715
- 42 ILE 91 ILE 96 -0.45113
- 43 ASP 92 ASP 94 -0.78463
- 44 GLY 95 LYS 115 -0.31875
- 45 ILE 96 ILE 114 -0.35150
- 46 LEU 97 THR 113 -0.59697
- 47 HIS 98 ILE 112 -0.62086
- 48 VAL 99 LYS 111 -0.49607
- 49 SER 100 GLN 110 -0.53573
- 50 LYS 102 GLY 107 -0.44252
- 51 ASP 103 ASN 105 -0.72904
- 52 LYS 115 SER 117 -0.93670
- 53 LEU 120 GLU 124 -0.42927
- 54 ASN 121 ASP 123 -1.05703
- 55 ASN 121 GLU 124 -0.57013
- 56 GLU 122 GLU 124 -1.35669
- 57 GLU 122 ILE 125 -0.57972
- 58 ASP 123 ILE 125 -1.28854
- 59 ASP 123 GLN 126 -0.57964
- 60 GLU 124 GLN 126 -1.63097
- 61 GLU 124 LYS 127 -0.68794
- 62 ILE 125 LYS 127 -1.34373
- 63 ILE 125 MET 128 -0.39709
- 64 GLN 126 MET 128 -1.11681
- 65 GLN 126 VAL 129 -0.60789
- 66 LYS 127 VAL 129 -1.49849
- 67 LYS 127 ARG 130 -0.48027
- 68 MET 128 ARG 130 -0.76014
- 69 MET 128 ASP 131 -0.41112
- 70 VAL 129 ASP 131 -1.03090
- 71 ARG 130 ALA 132 -0.62365
- 72 ARG 130 GLU 133 -0.32718
- 73 ASP 131 GLU 133 -1.46946
- 74 ASP 131 ALA 134 -0.46090
- 75 ALA 132 ALA 134 -0.92223
- 76 ALA 132 ASN 135 -0.51998
- 77 GLU 133 ASN 135 -1.17267
- 78 ASN 135 GLU 137 -1.46505
- 79 ASN 135 ALA 138 -0.57386
- 80 ALA 136 ALA 138 -1.03838
- 81 ALA 136 ASP 139 -0.48843
- 82 GLU 137 ASP 139 -1.45218
- 83 GLU 137 ARG 140 -0.49812
- 84 ALA 138 ARG 140 -1.12687
- 85 ALA 138 LYS 141 -0.55091
- 86 ASP 139 LYS 141 -1.21654
- 87 ASP 139 PHE 142 -0.49482
- 88 ARG 140 PHE 142 -0.89654
- 89 ARG 140 GLU 143 -0.56908
- 90 LYS 141 GLU 143 -1.65495
- 91 LYS 141 GLU 144 -0.41179
- 92 PHE 142 GLU 144 -0.77748
- 93 PHE 142 LEU 145 -0.35008
- 94 GLU 143 LEU 145 -1.30840
- 95 GLU 143 VAL 146 -0.37253
- 96 GLU 144 VAL 146 -0.76743
- 97 GLU 144 GLN 147 -0.35654
- 98 LEU 145 GLN 147 -1.07234
- 99 LEU 145 THR 148 -0.39894
-100 VAL 146 THR 148 -0.72709
-101 VAL 146 ARG 149 -0.44292
-102 GLN 147 ARG 149 -1.18226
-103 GLN 147 ASN 150 -0.42329
-104 THR 148 ASN 150 -0.88260
-105 THR 148 GLN 151 -0.31874
-106 ARG 149 GLN 151 -1.34120
-107 ARG 149 GLY 152 -0.45021
-108 ASN 150 GLY 152 -1.05492
-109 ASN 150 ASP 153 -0.37985
-110 GLN 151 ASP 153 -1.19387
-111 GLN 151 HIS 154 -0.61270
-112 GLY 152 HIS 154 -1.78713
-113 GLY 152 LEU 155 -0.85328
-114 ASP 153 LEU 155 -1.42276
-115 ASP 153 LEU 156 -0.63455
-116 HIS 154 LEU 156 -1.12277
-117 HIS 154 HIS 157 -0.57051
-118 LEU 155 HIS 157 -1.02888
-119 LEU 155 SER 158 -0.47044
-120 LEU 156 SER 158 -0.86634
-121 LEU 156 THR 159 -0.45944
-122 HIS 157 THR 159 -0.93566
-123 SER 158 ARG 160 -0.61361
-124 SER 158 LYS 161 -0.43836
-125 THR 159 LYS 161 -1.42232
-126 THR 159 GLN 162 -0.37645
-127 ARG 160 GLN 162 -0.58679
-128 LYS 161 VAL 163 -1.17731
-129 LYS 161 GLU 164 -0.43365
-130 GLN 162 GLU 164 -0.99469
-131 GLN 162 GLU 165 -0.39463
-132 VAL 163 GLU 165 -1.27025
-133 VAL 163 ALA 166 -0.42328
-134 GLU 164 ALA 166 -1.08398
-135 ALA 166 ASP 168 -0.93913
-136 ALA 166 LYS 169 -0.47108
-137 GLY 167 LYS 169 -0.68442
-138 PRO 171 ASP 173 -1.22302
-139 PRO 171 ASP 174 -0.63444
-140 ALA 172 ASP 174 -1.34037
-141 ALA 172 LYS 175 -0.46986
-142 ASP 173 LYS 175 -0.87908
-143 ASP 173 THR 176 -0.30424
-144 ASP 174 THR 176 -0.85970
-145 ASP 174 ALA 177 -0.34819
-146 LYS 175 ALA 177 -0.93794
-147 LYS 175 ILE 178 -0.43784
-148 THR 176 ILE 178 -1.00260
-149 THR 176 GLU 179 -0.37594
-150 ALA 177 GLU 179 -0.95465
-151 ALA 177 SER 180 -0.47211
-152 ILE 178 SER 180 -1.27479
-153 ILE 178 ALA 181 -0.60354
-154 GLU 179 ALA 181 -1.17048
-155 GLU 179 LEU 182 -0.46396
-156 SER 180 LEU 182 -1.08670
-157 SER 180 THR 183 -0.43775
-158 ALA 181 THR 183 -1.08319
-159 ALA 181 ALA 184 -0.47905
-160 LEU 182 ALA 184 -1.12749
-161 LEU 182 LEU 185 -0.46427
-162 THR 183 LEU 185 -1.07420
-163 THR 183 GLU 186 -0.43442
-164 ALA 184 GLU 186 -1.15044
-165 ALA 184 THR 187 -0.62759
-166 LEU 185 THR 187 -1.46575
-167 LEU 185 ALA 188 -0.63582
-168 GLU 186 ALA 188 -1.19655
-169 GLU 186 LEU 189 -0.38730
-170 THR 187 LEU 189 -1.03584
-171 ALA 188 LYS 190 -0.68063
-172 ASP 193 ALA 195 -0.99574
-173 ASP 193 ALA 196 -0.41137
-174 LYS 194 ALA 196 -1.25960
-175 LYS 194 ILE 197 -0.61758
-176 ALA 195 ILE 197 -1.33613
-177 ALA 195 GLU 198 -0.77677
-178 ALA 196 GLU 198 -1.30734
-179 ALA 196 ALA 199 -0.51657
-180 ILE 197 ALA 199 -0.97517
-181 ILE 197 LYS 200 -0.53600
-182 GLU 198 LYS 200 -1.29486
-183 GLU 198 MET 201 -0.41672
-184 ALA 199 MET 201 -0.85767
-185 ALA 199 GLN 202 -0.37652
-186 LYS 200 GLN 202 -1.35417
-187 LYS 200 GLU 203 -0.48723
-188 MET 201 GLU 203 -1.20445
-189 MET 201 LEU 204 -0.56588
-190 GLN 202 LEU 204 -1.69294
-191 GLN 202 ALA 205 -0.84704
-192 GLU 203 ALA 205 -1.45292
-193 GLU 203 GLN 206 -0.40373
-194 LEU 204 GLN 206 -0.91881
-195 LEU 204 VAL 207 -0.34876
-196 ALA 205 VAL 207 -0.64587
-197 SER 208 LYS 210 -0.93902
-198 SER 208 LEU 211 -0.43076
-199 GLN 209 LEU 211 -0.98045
-200 GLN 209 MET 212 -0.40312
-201 LYS 210 MET 212 -1.26328
-202 LYS 210 GLU 213 -0.53192
-203 LEU 211 GLU 213 -1.33874
-204 LEU 211 ILE 214 -0.75842
-205 MET 212 ILE 214 -1.37879
-206 MET 212 ALA 215 -0.59444
-207 GLU 213 ALA 215 -0.98586
-Helix 1 121 132
-Helix 2 135 160
-Helix 3 171 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 88 91 98 95
-antiparallel beta 8 94 100 115 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 89 92 99 96
- beta 95 101 116 110
- helix 122 133
- helix 136 161
- helix 172 191
- helix 194 209
- helix 210 216
- roznica 0.363901693731076 1
- roznica 0.363691552825088 1
- roznica 0.363488368877017 1
- roznica 0.363292142731176 1
- roznica 0.363102868668402 1
- roznica 0.362920535548677 1
- roznica 0.362745127999101 1
- roznica 0.362576627627544 1
- roznica 0.362415014294101 1
- roznica 0.362260267353709 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 VAL 20 LYS 59
- 54 VAL 20 ARG 60
- 55 THR 23 ILE 25
- 56 ALA 26 ASN 28
- 57 LYS 27 THR 29
- 58 THR 30 PRO 32
- 59 ILE 31 ILE 91
- 60 ILE 31 ASP 92
- 61 PRO 32 ASP 90
- 62 PRO 32 ILE 91
- 63 THR 33 PHE 89
- 64 THR 33 ASP 90
- 65 LYS 34 THR 88
- 66 LYS 34 PHE 89
- 67 HIS 35 VAL 87
- 68 HIS 35 THR 88
- 69 SER 36 GLU 86
- 70 SER 36 VAL 87
- 71 GLN 37 GLU 86
- 72 VAL 38 GLN 84
- 73 VAL 38 ASN 218
- 74 PHE 39 PRO 83
- 75 PHE 39 GLN 84
- 76 PHE 39 ASN 218
- 77 PHE 39 ARG 219
- 78 PHE 39 LEU 220
- 79 SER 40 ARG 80
- 80 SER 40 GLY 81
- 81 SER 40 MET 82
- 82 SER 40 PRO 83
- 83 SER 40 ARG 219
- 84 SER 40 LEU 220
- 85 THR 41 GLU 43
- 86 THR 41 ARG 80
- 87 THR 41 LEU 220
- 88 THR 41 LEU 221
- 89 ALA 42 ARG 80
- 90 GLU 43 ASN 45
- 91 GLU 43 PRO 79
- 92 ASP 44 GLN 46
- 93 ASP 44 PRO 77
- 94 ASP 44 ALA 78
- 95 ASP 44 PRO 79
- 96 ASN 45 SER 47
- 97 ASN 45 PRO 77
- 98 GLN 46 ALA 48
- 99 SER 47 ASP 73
-100 SER 47 GLY 74
-101 ALA 48 ASN 71
-102 ALA 48 LEU 72
-103 ALA 48 ASP 73
-104 ALA 48 THR 223
-105 VAL 49 PHE 70
-106 VAL 49 ASN 71
-107 VAL 49 LEU 222
-108 VAL 49 THR 223
-109 SER 50 GLN 69
-110 SER 50 PHE 70
-111 SER 50 ASN 71
-112 ILE 51 GLY 68
-113 ILE 51 GLN 69
-114 ILE 51 PHE 70
-115 HIS 52 SER 66
-116 HIS 52 LEU 67
-117 HIS 52 GLY 68
-118 HIS 52 GLN 69
-119 VAL 53 LYS 65
-120 VAL 53 SER 66
-121 VAL 53 LEU 67
-122 LEU 54 ASN 64
-123 LEU 54 LYS 65
-124 LEU 54 SER 66
-125 GLN 55 ASN 64
-126 GLY 56 ARG 58
-127 GLU 57 LYS 59
-128 ARG 58 ARG 60
-129 LYS 59 ALA 61
-130 ARG 60 ALA 62
-131 ARG 60 ASP 63
-132 ALA 61 ASP 63
-133 ALA 62 ASN 64
-134 LYS 65 LEU 67
-135 SER 66 GLY 68
-136 ILE 75 PRO 77
-137 ALA 78 ARG 80
-138 PRO 79 GLY 81
-139 ARG 80 MET 82
-140 GLY 81 PRO 83
-141 ILE 85 ALA 101
-142 ILE 85 LYS 102
-143 GLU 86 SER 100
-144 GLU 86 ALA 101
-145 VAL 87 VAL 99
-146 VAL 87 SER 100
-147 THR 88 HIS 98
-148 THR 88 VAL 99
-149 PHE 89 LEU 97
-150 PHE 89 HIS 98
-151 ASP 90 ILE 96
-152 ASP 90 LEU 97
-153 ILE 91 ALA 93
-154 ILE 91 ASP 94
-155 ILE 91 GLY 95
-156 ILE 91 ILE 96
-157 ILE 91 LEU 97
-158 ASP 92 ASP 94
-159 ASP 92 GLY 95
-160 ALA 93 GLY 95
-161 ASP 94 ILE 96
-162 GLY 95 LYS 115
-163 ILE 96 THR 113
-164 ILE 96 ILE 114
-165 ILE 96 LYS 115
-166 LEU 97 ILE 112
-167 LEU 97 THR 113
-168 HIS 98 LYS 111
-169 HIS 98 ILE 112
-170 HIS 98 THR 113
-171 VAL 99 GLN 110
-172 VAL 99 LYS 111
-173 SER 100 GLU 109
-174 SER 100 GLN 110
-175 ALA 101 LYS 108
-176 ALA 101 GLU 109
-177 LYS 102 LYS 104
-178 LYS 102 SER 106
-179 LYS 102 GLY 107
-180 LYS 102 LYS 108
-181 ASP 103 ASN 105
-182 ASP 103 SER 106
-183 LYS 104 SER 106
-184 ASN 105 GLY 107
-185 ILE 114 ALA 116
-186 LYS 115 SER 117
-187 ALA 116 SER 118
-188 LEU 120 GLU 122
-189 LEU 120 ASP 123
-190 LEU 120 GLU 124
-191 ASN 121 ASP 123
-192 ASN 121 GLU 124
-193 ASN 121 ILE 125
-194 GLU 122 GLU 124
-195 GLU 122 ILE 125
-196 GLU 122 GLN 126
-197 ASP 123 ILE 125
-198 ASP 123 GLN 126
-199 ASP 123 LYS 127
-200 GLU 124 GLN 126
-201 GLU 124 LYS 127
-202 ILE 125 LYS 127
-203 ILE 125 MET 128
-204 GLN 126 MET 128
-205 GLN 126 VAL 129
-206 GLN 126 ARG 130
-207 LYS 127 VAL 129
-208 LYS 127 ARG 130
-209 LYS 127 ASP 131
-210 MET 128 ARG 130
-211 MET 128 ASP 131
-212 VAL 129 ASP 131
-213 VAL 129 ALA 132
-214 ARG 130 ALA 132
-215 ARG 130 GLU 133
-216 ASP 131 GLU 133
-217 ASP 131 ALA 134
-218 ASP 131 ASN 135
-219 ALA 132 ALA 134
-220 ALA 132 ASN 135
-221 GLU 133 ASN 135
-222 ALA 134 ALA 136
-223 ASN 135 GLU 137
-224 ASN 135 ALA 138
-225 ASN 135 ASP 139
-226 ALA 136 ALA 138
-227 ALA 136 ASP 139
-228 GLU 137 ASP 139
-229 GLU 137 ARG 140
-230 ALA 138 ARG 140
-231 ALA 138 LYS 141
-232 ALA 138 PHE 142
-233 ASP 139 LYS 141
-234 ASP 139 PHE 142
-235 ASP 139 GLU 143
-236 ARG 140 PHE 142
-237 ARG 140 GLU 143
-238 LYS 141 GLU 143
-239 LYS 141 GLU 144
-240 PHE 142 GLU 144
-241 PHE 142 LEU 145
-242 GLU 143 LEU 145
-243 GLU 143 VAL 146
-244 GLU 144 VAL 146
-245 GLU 144 GLN 147
-246 LEU 145 GLN 147
-247 LEU 145 THR 148
-248 LEU 145 ARG 149
-249 VAL 146 THR 148
-250 VAL 146 ARG 149
-251 VAL 146 ASN 150
-252 GLN 147 ARG 149
-253 GLN 147 ASN 150
-254 THR 148 ASN 150
-255 THR 148 GLN 151
-256 ARG 149 GLN 151
-257 ARG 149 GLY 152
-258 ASN 150 GLY 152
-259 ASN 150 ASP 153
-260 GLN 151 ASP 153
-261 GLN 151 HIS 154
-262 GLN 151 LEU 155
-263 GLY 152 HIS 154
-264 GLY 152 LEU 155
-265 GLY 152 LEU 156
-266 ASP 153 LEU 155
-267 ASP 153 LEU 156
-268 ASP 153 HIS 157
-269 HIS 154 LEU 156
-270 HIS 154 HIS 157
-271 HIS 154 SER 158
-272 LEU 155 HIS 157
-273 LEU 155 SER 158
-274 LEU 155 THR 159
-275 LEU 156 SER 158
-276 LEU 156 THR 159
-277 HIS 157 THR 159
-278 HIS 157 ARG 160
-279 SER 158 ARG 160
-280 SER 158 LYS 161
-281 SER 158 GLN 162
-282 THR 159 LYS 161
-283 THR 159 GLN 162
-284 ARG 160 GLN 162
-285 ARG 160 VAL 163
-286 LYS 161 VAL 163
-287 LYS 161 GLU 164
-288 GLN 162 GLU 164
-289 GLN 162 GLU 165
-290 VAL 163 GLU 165
-291 VAL 163 ALA 166
-292 GLU 164 ALA 166
-293 GLU 165 GLY 167
-294 ALA 166 ASP 168
-295 ALA 166 LYS 169
-296 GLY 167 LYS 169
-297 ASP 168 LEU 170
-298 LEU 170 ALA 172
-299 LEU 170 ASP 174
-300 PRO 171 ASP 173
-301 PRO 171 ASP 174
-302 PRO 171 LYS 175
-303 ALA 172 ASP 174
-304 ALA 172 LYS 175
-305 ASP 173 LYS 175
-306 ASP 173 THR 176
-307 ASP 174 THR 176
-308 ASP 174 ALA 177
-309 LYS 175 ALA 177
-310 LYS 175 ILE 178
-311 THR 176 ILE 178
-312 THR 176 GLU 179
-313 ALA 177 GLU 179
-314 ALA 177 SER 180
-315 ALA 177 ALA 181
-316 ILE 178 SER 180
-317 ILE 178 ALA 181
-318 ILE 178 LEU 182
-319 GLU 179 ALA 181
-320 GLU 179 LEU 182
-321 SER 180 LEU 182
-322 SER 180 THR 183
-323 ALA 181 THR 183
-324 ALA 181 ALA 184
-325 LEU 182 ALA 184
-326 LEU 182 LEU 185
-327 THR 183 LEU 185
-328 THR 183 GLU 186
-329 THR 183 THR 187
-330 ALA 184 GLU 186
-331 ALA 184 THR 187
-332 ALA 184 ALA 188
-333 LEU 185 THR 187
-334 LEU 185 ALA 188
-335 GLU 186 ALA 188
-336 GLU 186 LEU 189
-337 THR 187 LEU 189
-338 THR 187 LYS 190
-339 ALA 188 LYS 190
-340 LEU 189 GLY 191
-341 GLY 191 ASP 193
-342 GLU 192 LYS 194
-343 ASP 193 ALA 195
-344 ASP 193 ALA 196
-345 LYS 194 ALA 196
-346 LYS 194 ILE 197
-347 LYS 194 GLU 198
-348 ALA 195 ILE 197
-349 ALA 195 GLU 198
-350 ALA 195 ALA 199
-351 ALA 196 GLU 198
-352 ALA 196 ALA 199
-353 ALA 196 LYS 200
-354 ILE 197 ALA 199
-355 ILE 197 LYS 200
-356 ILE 197 MET 201
-357 GLU 198 LYS 200
-358 GLU 198 MET 201
-359 ALA 199 MET 201
-360 ALA 199 GLN 202
-361 LYS 200 GLN 202
-362 LYS 200 GLU 203
-363 MET 201 GLU 203
-364 MET 201 LEU 204
-365 MET 201 ALA 205
-366 GLN 202 LEU 204
-367 GLN 202 ALA 205
-368 GLN 202 GLN 206
-369 GLU 203 ALA 205
-370 GLU 203 GLN 206
-371 LEU 204 GLN 206
-372 LEU 204 VAL 207
-373 ALA 205 VAL 207
-374 ALA 205 SER 208
-375 GLN 206 SER 208
-376 VAL 207 GLN 209
-377 SER 208 LYS 210
-378 SER 208 LEU 211
-379 GLN 209 LEU 211
-380 GLN 209 MET 212
-381 LYS 210 MET 212
-382 LYS 210 GLU 213
-383 LYS 210 ILE 214
-384 LEU 211 GLU 213
-385 LEU 211 ILE 214
-386 LEU 211 ALA 215
-387 MET 212 ILE 214
-388 MET 212 ALA 215
-389 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -211.927926485787
- VDW energy between peptide-group centers: -392.434240915430
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.44409
- 2 VAL 7 ASN 28 -0.58207
- 3 VAL 7 THR 29 -0.57301
- 4 PRO 9 LYS 27 -0.36949
- 5 LEU 10 ALA 26 -0.39782
- 6 LEU 10 GLN 55 -0.50220
- 7 LEU 10 GLY 56 -0.31212
- 8 SER 11 ILE 25 -0.75292
- 9 SER 11 GLN 55 -0.81940
- 10 LEU 12 THR 23 -0.48861
- 11 LEU 12 LEU 24 -0.42183
- 12 LEU 12 LEU 54 -0.64352
- 13 GLY 13 MET 21 -0.33949
- 14 GLY 13 THR 22 -0.43186
- 15 GLY 13 VAL 53 -0.57754
- 16 ILE 14 MET 21 -0.43434
- 17 GLU 15 GLY 19 -0.46731
- 18 GLU 15 VAL 20 -0.93840
- 19 THR 16 GLY 18 -1.24478
- 20 GLY 19 ARG 60 -0.63681
- 21 VAL 20 LYS 59 -0.41948
- 22 VAL 20 ARG 60 -0.54657
- 23 ALA 26 ASN 28 -0.51521
- 24 PRO 32 ILE 91 -0.35778
- 25 THR 33 ASP 90 -0.46776
- 26 LYS 34 THR 88 -0.32728
- 27 LYS 34 PHE 89 -0.48875
- 28 HIS 35 THR 88 -0.45352
- 29 SER 36 VAL 87 -0.37585
- 30 PHE 39 ARG 219 -0.68996
- 31 SER 40 LEU 220 -0.33419
- 32 THR 41 ARG 80 -0.31210
- 33 THR 41 LEU 220 -0.31203
- 34 GLU 43 ASN 45 -0.79255
- 35 GLU 43 PRO 79 -0.45386
- 36 SER 47 ASP 73 -0.33725
- 37 SER 47 GLY 74 -0.34011
- 38 ALA 48 LEU 72 -0.49069
- 39 VAL 49 THR 223 -0.76431
- 40 SER 50 PHE 70 -0.84715
- 41 ILE 51 GLN 69 -1.07412
- 42 HIS 52 GLY 68 -0.59696
- 43 VAL 53 SER 66 -0.83129
- 44 LEU 54 ASN 64 -0.32978
- 45 LEU 54 LYS 65 -0.53578
- 46 GLN 55 ASN 64 -0.30687
- 47 ARG 60 ALA 62 -0.87719
- 48 ALA 61 ASP 63 -0.93141
- 49 ILE 85 ALA 101 -0.42139
- 50 GLU 86 ALA 101 -0.32985
- 51 PHE 89 HIS 98 -0.39782
- 52 ASP 90 LEU 97 -0.59739
- 53 ILE 91 GLY 95 -0.43088
- 54 ILE 91 ILE 96 -0.45024
- 55 ASP 92 ASP 94 -0.78069
- 56 GLY 95 LYS 115 -0.32172
- 57 ILE 96 ILE 114 -0.35286
- 58 LEU 97 THR 113 -0.59658
- 59 HIS 98 ILE 112 -0.62282
- 60 VAL 99 LYS 111 -0.49804
- 61 SER 100 GLU 109 -0.35184
- 62 SER 100 GLN 110 -0.53286
- 63 LYS 102 GLY 107 -0.43852
- 64 ASP 103 ASN 105 -0.72810
- 65 LYS 115 SER 117 -0.94379
- 66 LEU 120 GLU 124 -0.42727
- 67 ASN 121 ASP 123 -1.04861
- 68 ASN 121 GLU 124 -0.56017
- 69 GLU 122 GLU 124 -1.32793
- 70 GLU 122 ILE 125 -0.58102
- 71 ASP 123 ILE 125 -1.31679
- 72 ASP 123 GLN 126 -0.59068
- 73 GLU 124 GLN 126 -1.64674
- 74 GLU 124 LYS 127 -0.69120
- 75 ILE 125 LYS 127 -1.31575
- 76 ILE 125 MET 128 -0.39381
- 77 GLN 126 MET 128 -1.11160
- 78 GLN 126 VAL 129 -0.60027
- 79 LYS 127 VAL 129 -1.47541
- 80 LYS 127 ARG 130 -0.47951
- 81 MET 128 ARG 130 -0.76509
- 82 MET 128 ASP 131 -0.41481
- 83 VAL 129 ASP 131 -1.03318
- 84 VAL 129 ALA 132 -0.30227
- 85 ARG 130 ALA 132 -0.63934
- 86 ARG 130 GLU 133 -0.33326
- 87 ASP 131 GLU 133 -1.46084
- 88 ASP 131 ALA 134 -0.45950
- 89 ALA 132 ALA 134 -0.91391
- 90 ALA 132 ASN 135 -0.50857
- 91 GLU 133 ASN 135 -1.14614
- 92 ASN 135 GLU 137 -1.47598
- 93 ASN 135 ALA 138 -0.57837
- 94 ALA 136 ALA 138 -1.03814
- 95 ALA 136 ASP 139 -0.48351
- 96 GLU 137 ASP 139 -1.42109
- 97 GLU 137 ARG 140 -0.48848
- 98 ALA 138 ARG 140 -1.12032
- 99 ALA 138 LYS 141 -0.54731
-100 ASP 139 LYS 141 -1.22412
-101 ASP 139 PHE 142 -0.50767
-102 ARG 140 PHE 142 -0.91780
-103 ARG 140 GLU 143 -0.57813
-104 LYS 141 GLU 143 -1.65576
-105 LYS 141 GLU 144 -0.41061
-106 PHE 142 GLU 144 -0.77507
-107 PHE 142 LEU 145 -0.34664
-108 GLU 143 LEU 145 -1.28300
-109 GLU 143 VAL 146 -0.36841
-110 GLU 144 VAL 146 -0.77415
-111 GLU 144 GLN 147 -0.35698
-112 LEU 145 GLN 147 -1.07753
-113 LEU 145 THR 148 -0.40719
-114 VAL 146 THR 148 -0.73937
-115 VAL 146 ARG 149 -0.44624
-116 GLN 147 ARG 149 -1.18664
-117 GLN 147 ASN 150 -0.41979
-118 THR 148 ASN 150 -0.86902
-119 THR 148 GLN 151 -0.31485
-120 ARG 149 GLN 151 -1.31154
-121 ARG 149 GLY 152 -0.44444
-122 ASN 150 GLY 152 -1.05943
-123 ASN 150 ASP 153 -0.38524
-124 GLN 151 ASP 153 -1.20754
-125 GLN 151 HIS 154 -0.61793
-126 GLY 152 HIS 154 -1.79519
-127 GLY 152 LEU 155 -0.85592
-128 ASP 153 LEU 155 -1.42326
-129 ASP 153 LEU 156 -0.63300
-130 HIS 154 LEU 156 -1.12691
-131 HIS 154 HIS 157 -0.57161
-132 LEU 155 HIS 157 -1.03695
-133 LEU 155 SER 158 -0.47307
-134 LEU 156 SER 158 -0.86775
-135 LEU 156 THR 159 -0.45864
-136 HIS 157 THR 159 -0.93866
-137 SER 158 ARG 160 -0.62276
-138 SER 158 LYS 161 -0.44203
-139 THR 159 LYS 161 -1.41734
-140 THR 159 GLN 162 -0.37777
-141 ARG 160 GLN 162 -0.59218
-142 LYS 161 VAL 163 -1.16420
-143 LYS 161 GLU 164 -0.43520
-144 GLN 162 GLU 164 -1.00864
-145 GLN 162 GLU 165 -0.39950
-146 VAL 163 GLU 165 -1.27913
-147 VAL 163 ALA 166 -0.42518
-148 GLU 164 ALA 166 -1.06991
-149 ALA 166 ASP 168 -0.92317
-150 ALA 166 LYS 169 -0.46820
-151 GLY 167 LYS 169 -0.68546
-152 PRO 171 ASP 173 -1.22170
-153 PRO 171 ASP 174 -0.63672
-154 ALA 172 ASP 174 -1.33882
-155 ALA 172 LYS 175 -0.47119
-156 ASP 173 LYS 175 -0.88101
-157 ASP 173 THR 176 -0.30459
-158 ASP 174 THR 176 -0.85996
-159 ASP 174 ALA 177 -0.34938
-160 LYS 175 ALA 177 -0.94669
-161 LYS 175 ILE 178 -0.43852
-162 THR 176 ILE 178 -1.00175
-163 THR 176 GLU 179 -0.37751
-164 ALA 177 GLU 179 -0.96166
-165 ALA 177 SER 180 -0.47239
-166 ILE 178 SER 180 -1.27092
-167 ILE 178 ALA 181 -0.60338
-168 GLU 179 ALA 181 -1.17160
-169 GLU 179 LEU 182 -0.46294
-170 SER 180 LEU 182 -1.07545
-171 SER 180 THR 183 -0.43710
-172 ALA 181 THR 183 -1.08891
-173 ALA 181 ALA 184 -0.48109
-174 LEU 182 ALA 184 -1.13095
-175 LEU 182 LEU 185 -0.46318
-176 THR 183 LEU 185 -1.06845
-177 THR 183 GLU 186 -0.43459
-178 ALA 184 GLU 186 -1.15755
-179 ALA 184 THR 187 -0.63089
-180 LEU 185 THR 187 -1.47526
-181 LEU 185 ALA 188 -0.64427
-182 GLU 186 ALA 188 -1.20749
-183 GLU 186 LEU 189 -0.38816
-184 THR 187 LEU 189 -1.03443
-185 ALA 188 LYS 190 -0.67736
-186 ASP 193 ALA 195 -0.99518
-187 ASP 193 ALA 196 -0.41250
-188 LYS 194 ALA 196 -1.26717
-189 LYS 194 ILE 197 -0.61844
-190 ALA 195 ILE 197 -1.32932
-191 ALA 195 GLU 198 -0.77565
-192 ALA 196 GLU 198 -1.30833
-193 ALA 196 ALA 199 -0.52201
-194 ILE 197 ALA 199 -0.98427
-195 ILE 197 LYS 200 -0.53985
-196 GLU 198 LYS 200 -1.29557
-197 GLU 198 MET 201 -0.41723
-198 ALA 199 MET 201 -0.85455
-199 ALA 199 GLN 202 -0.37562
-200 LYS 200 GLN 202 -1.35493
-201 LYS 200 GLU 203 -0.48675
-202 MET 201 GLU 203 -1.20509
-203 MET 201 LEU 204 -0.56609
-204 GLN 202 LEU 204 -1.68575
-205 GLN 202 ALA 205 -0.84402
-206 GLU 203 ALA 205 -1.44008
-207 GLU 203 GLN 206 -0.40355
-208 LEU 204 GLN 206 -0.91863
-209 LEU 204 VAL 207 -0.34837
-210 ALA 205 VAL 207 -0.64481
-211 SER 208 LYS 210 -0.94745
-212 SER 208 LEU 211 -0.43666
-213 GLN 209 LEU 211 -0.98359
-214 GLN 209 MET 212 -0.40586
-215 LYS 210 MET 212 -1.27131
-216 LYS 210 GLU 213 -0.53159
-217 LEU 211 GLU 213 -1.33175
-218 LEU 211 ILE 214 -0.75947
-219 MET 212 ILE 214 -1.38339
-220 MET 212 ALA 215 -0.59123
-221 GLU 213 ALA 215 -0.98485
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.44409
- 2 VAL 7 ASN 28 -0.58207
- 3 PRO 9 LYS 27 -0.36949
- 4 LEU 10 ALA 26 -0.39782
- 5 LEU 10 GLY 56 -0.31212
- 6 SER 11 ILE 25 -0.75292
- 7 SER 11 GLN 55 -0.81940
- 8 LEU 12 THR 23 -0.48861
- 9 LEU 12 LEU 54 -0.64352
- 10 GLY 13 THR 22 -0.43186
- 11 GLY 13 VAL 53 -0.57754
- 12 ILE 14 MET 21 -0.43434
- 13 GLU 15 VAL 20 -0.93840
- 14 THR 16 GLY 18 -1.24478
- 15 GLY 19 ARG 60 -0.63681
- 16 VAL 20 LYS 59 -0.41948
- 17 ALA 26 ASN 28 -0.51521
- 18 PRO 32 ILE 91 -0.35778
- 19 THR 33 ASP 90 -0.46776
- 20 LYS 34 PHE 89 -0.48875
- 21 HIS 35 THR 88 -0.45352
- 22 SER 36 VAL 87 -0.37585
- 23 PHE 39 ARG 219 -0.68996
- 24 SER 40 LEU 220 -0.33419
- 25 THR 41 ARG 80 -0.31210
- 26 GLU 43 ASN 45 -0.79255
- 27 GLU 43 PRO 79 -0.45386
- 28 SER 47 GLY 74 -0.34011
- 29 ALA 48 LEU 72 -0.49069
- 30 VAL 49 THR 223 -0.76431
- 31 SER 50 PHE 70 -0.84715
- 32 ILE 51 GLN 69 -1.07412
- 33 HIS 52 GLY 68 -0.59696
- 34 VAL 53 SER 66 -0.83129
- 35 LEU 54 LYS 65 -0.53578
- 36 GLN 55 ASN 64 -0.30687
- 37 ARG 60 ALA 62 -0.87719
- 38 ALA 61 ASP 63 -0.93141
- 39 ILE 85 ALA 101 -0.42139
- 40 PHE 89 HIS 98 -0.39782
- 41 ASP 90 LEU 97 -0.59739
- 42 ILE 91 ILE 96 -0.45024
- 43 ASP 92 ASP 94 -0.78069
- 44 GLY 95 LYS 115 -0.32172
- 45 ILE 96 ILE 114 -0.35286
- 46 LEU 97 THR 113 -0.59658
- 47 HIS 98 ILE 112 -0.62282
- 48 VAL 99 LYS 111 -0.49804
- 49 SER 100 GLN 110 -0.53286
- 50 LYS 102 GLY 107 -0.43852
- 51 ASP 103 ASN 105 -0.72810
- 52 LYS 115 SER 117 -0.94379
- 53 LEU 120 GLU 124 -0.42727
- 54 ASN 121 ASP 123 -1.04861
- 55 ASN 121 GLU 124 -0.56017
- 56 GLU 122 GLU 124 -1.32793
- 57 GLU 122 ILE 125 -0.58102
- 58 ASP 123 ILE 125 -1.31679
- 59 ASP 123 GLN 126 -0.59068
- 60 GLU 124 GLN 126 -1.64674
- 61 GLU 124 LYS 127 -0.69120
- 62 ILE 125 LYS 127 -1.31575
- 63 ILE 125 MET 128 -0.39381
- 64 GLN 126 MET 128 -1.11160
- 65 GLN 126 VAL 129 -0.60027
- 66 LYS 127 VAL 129 -1.47541
- 67 LYS 127 ARG 130 -0.47951
- 68 MET 128 ARG 130 -0.76509
- 69 MET 128 ASP 131 -0.41481
- 70 VAL 129 ASP 131 -1.03318
- 71 VAL 129 ALA 132 -0.30227
- 72 ARG 130 ALA 132 -0.63934
- 73 ARG 130 GLU 133 -0.33326
- 74 ASP 131 GLU 133 -1.46084
- 75 ASP 131 ALA 134 -0.45950
- 76 ALA 132 ALA 134 -0.91391
- 77 ALA 132 ASN 135 -0.50857
- 78 GLU 133 ASN 135 -1.14614
- 79 ASN 135 GLU 137 -1.47598
- 80 ASN 135 ALA 138 -0.57837
- 81 ALA 136 ALA 138 -1.03814
- 82 ALA 136 ASP 139 -0.48351
- 83 GLU 137 ASP 139 -1.42109
- 84 GLU 137 ARG 140 -0.48848
- 85 ALA 138 ARG 140 -1.12032
- 86 ALA 138 LYS 141 -0.54731
- 87 ASP 139 LYS 141 -1.22412
- 88 ASP 139 PHE 142 -0.50767
- 89 ARG 140 PHE 142 -0.91780
- 90 ARG 140 GLU 143 -0.57813
- 91 LYS 141 GLU 143 -1.65576
- 92 LYS 141 GLU 144 -0.41061
- 93 PHE 142 GLU 144 -0.77507
- 94 PHE 142 LEU 145 -0.34664
- 95 GLU 143 LEU 145 -1.28300
- 96 GLU 143 VAL 146 -0.36841
- 97 GLU 144 VAL 146 -0.77415
- 98 GLU 144 GLN 147 -0.35698
- 99 LEU 145 GLN 147 -1.07753
-100 LEU 145 THR 148 -0.40719
-101 VAL 146 THR 148 -0.73937
-102 VAL 146 ARG 149 -0.44624
-103 GLN 147 ARG 149 -1.18664
-104 GLN 147 ASN 150 -0.41979
-105 THR 148 ASN 150 -0.86902
-106 THR 148 GLN 151 -0.31485
-107 ARG 149 GLN 151 -1.31154
-108 ARG 149 GLY 152 -0.44444
-109 ASN 150 GLY 152 -1.05943
-110 ASN 150 ASP 153 -0.38524
-111 GLN 151 ASP 153 -1.20754
-112 GLN 151 HIS 154 -0.61793
-113 GLY 152 HIS 154 -1.79519
-114 GLY 152 LEU 155 -0.85592
-115 ASP 153 LEU 155 -1.42326
-116 ASP 153 LEU 156 -0.63300
-117 HIS 154 LEU 156 -1.12691
-118 HIS 154 HIS 157 -0.57161
-119 LEU 155 HIS 157 -1.03695
-120 LEU 155 SER 158 -0.47307
-121 LEU 156 SER 158 -0.86775
-122 LEU 156 THR 159 -0.45864
-123 HIS 157 THR 159 -0.93866
-124 SER 158 ARG 160 -0.62276
-125 SER 158 LYS 161 -0.44203
-126 THR 159 LYS 161 -1.41734
-127 THR 159 GLN 162 -0.37777
-128 ARG 160 GLN 162 -0.59218
-129 LYS 161 VAL 163 -1.16420
-130 LYS 161 GLU 164 -0.43520
-131 GLN 162 GLU 164 -1.00864
-132 GLN 162 GLU 165 -0.39950
-133 VAL 163 GLU 165 -1.27913
-134 VAL 163 ALA 166 -0.42518
-135 GLU 164 ALA 166 -1.06991
-136 ALA 166 ASP 168 -0.92317
-137 ALA 166 LYS 169 -0.46820
-138 GLY 167 LYS 169 -0.68546
-139 PRO 171 ASP 173 -1.22170
-140 PRO 171 ASP 174 -0.63672
-141 ALA 172 ASP 174 -1.33882
-142 ALA 172 LYS 175 -0.47119
-143 ASP 173 LYS 175 -0.88101
-144 ASP 173 THR 176 -0.30459
-145 ASP 174 THR 176 -0.85996
-146 ASP 174 ALA 177 -0.34938
-147 LYS 175 ALA 177 -0.94669
-148 LYS 175 ILE 178 -0.43852
-149 THR 176 ILE 178 -1.00175
-150 THR 176 GLU 179 -0.37751
-151 ALA 177 GLU 179 -0.96166
-152 ALA 177 SER 180 -0.47239
-153 ILE 178 SER 180 -1.27092
-154 ILE 178 ALA 181 -0.60338
-155 GLU 179 ALA 181 -1.17160
-156 GLU 179 LEU 182 -0.46294
-157 SER 180 LEU 182 -1.07545
-158 SER 180 THR 183 -0.43710
-159 ALA 181 THR 183 -1.08891
-160 ALA 181 ALA 184 -0.48109
-161 LEU 182 ALA 184 -1.13095
-162 LEU 182 LEU 185 -0.46318
-163 THR 183 LEU 185 -1.06845
-164 THR 183 GLU 186 -0.43459
-165 ALA 184 GLU 186 -1.15755
-166 ALA 184 THR 187 -0.63089
-167 LEU 185 THR 187 -1.47526
-168 LEU 185 ALA 188 -0.64427
-169 GLU 186 ALA 188 -1.20749
-170 GLU 186 LEU 189 -0.38816
-171 THR 187 LEU 189 -1.03443
-172 ALA 188 LYS 190 -0.67736
-173 ASP 193 ALA 195 -0.99518
-174 ASP 193 ALA 196 -0.41250
-175 LYS 194 ALA 196 -1.26717
-176 LYS 194 ILE 197 -0.61844
-177 ALA 195 ILE 197 -1.32932
-178 ALA 195 GLU 198 -0.77565
-179 ALA 196 GLU 198 -1.30833
-180 ALA 196 ALA 199 -0.52201
-181 ILE 197 ALA 199 -0.98427
-182 ILE 197 LYS 200 -0.53985
-183 GLU 198 LYS 200 -1.29557
-184 GLU 198 MET 201 -0.41723
-185 ALA 199 MET 201 -0.85455
-186 ALA 199 GLN 202 -0.37562
-187 LYS 200 GLN 202 -1.35493
-188 LYS 200 GLU 203 -0.48675
-189 MET 201 GLU 203 -1.20509
-190 MET 201 LEU 204 -0.56609
-191 GLN 202 LEU 204 -1.68575
-192 GLN 202 ALA 205 -0.84402
-193 GLU 203 ALA 205 -1.44008
-194 GLU 203 GLN 206 -0.40355
-195 LEU 204 GLN 206 -0.91863
-196 LEU 204 VAL 207 -0.34837
-197 ALA 205 VAL 207 -0.64481
-198 SER 208 LYS 210 -0.94745
-199 SER 208 LEU 211 -0.43666
-200 GLN 209 LEU 211 -0.98359
-201 GLN 209 MET 212 -0.40586
-202 LYS 210 MET 212 -1.27131
-203 LYS 210 GLU 213 -0.53159
-204 LEU 211 GLU 213 -1.33175
-205 LEU 211 ILE 214 -0.75947
-206 MET 212 ILE 214 -1.38339
-207 MET 212 ALA 215 -0.59123
-208 GLU 213 ALA 215 -0.98485
-Helix 1 121 135
-Helix 2 136 160
-Helix 3 171 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 88 91 98 95
-antiparallel beta 8 94 100 115 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 89 92 99 96
- beta 95 101 116 110
- helix 122 136
- helix 137 161
- helix 172 191
- helix 194 209
- helix 210 216
- roznica 0.362112363171274 1
- roznica 0.361971287659548 1
- roznica 0.361837026181895 1
- roznica 0.361709568466401 1
- roznica 0.361588909653601 1
- roznica 0.361475051241692 1
- roznica 0.361368001872222 1
- roznica 0.361267777941806 1
- roznica 0.361174404038440 1
-Velocities reset to random values, time 8.00
-Momenta zeroed out, time 8.00
- roznica 0.361102586077706 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 VAL 20 LYS 59
- 54 VAL 20 ARG 60
- 55 THR 23 ILE 25
- 56 ALA 26 ASN 28
- 57 LYS 27 THR 29
- 58 THR 30 PRO 32
- 59 ILE 31 ILE 91
- 60 ILE 31 ASP 92
- 61 PRO 32 ASP 90
- 62 PRO 32 ILE 91
- 63 THR 33 PHE 89
- 64 THR 33 ASP 90
- 65 LYS 34 THR 88
- 66 LYS 34 PHE 89
- 67 HIS 35 VAL 87
- 68 HIS 35 THR 88
- 69 SER 36 GLU 86
- 70 SER 36 VAL 87
- 71 GLN 37 GLU 86
- 72 VAL 38 GLN 84
- 73 VAL 38 ASN 218
- 74 PHE 39 PRO 83
- 75 PHE 39 GLN 84
- 76 PHE 39 ASN 218
- 77 PHE 39 ARG 219
- 78 PHE 39 LEU 220
- 79 SER 40 ARG 80
- 80 SER 40 GLY 81
- 81 SER 40 MET 82
- 82 SER 40 PRO 83
- 83 SER 40 ARG 219
- 84 SER 40 LEU 220
- 85 THR 41 GLU 43
- 86 THR 41 ARG 80
- 87 THR 41 LEU 220
- 88 THR 41 LEU 221
- 89 ALA 42 ARG 80
- 90 GLU 43 ASN 45
- 91 GLU 43 PRO 79
- 92 ASP 44 GLN 46
- 93 ASP 44 PRO 77
- 94 ASP 44 ALA 78
- 95 ASP 44 PRO 79
- 96 ASN 45 SER 47
- 97 ASN 45 PRO 77
- 98 GLN 46 ALA 48
- 99 SER 47 ASP 73
-100 SER 47 GLY 74
-101 ALA 48 ASN 71
-102 ALA 48 LEU 72
-103 ALA 48 ASP 73
-104 ALA 48 THR 223
-105 VAL 49 PHE 70
-106 VAL 49 ASN 71
-107 VAL 49 LEU 222
-108 VAL 49 THR 223
-109 SER 50 GLN 69
-110 SER 50 PHE 70
-111 SER 50 ASN 71
-112 ILE 51 GLY 68
-113 ILE 51 GLN 69
-114 ILE 51 PHE 70
-115 HIS 52 SER 66
-116 HIS 52 LEU 67
-117 HIS 52 GLY 68
-118 HIS 52 GLN 69
-119 VAL 53 LYS 65
-120 VAL 53 SER 66
-121 VAL 53 LEU 67
-122 LEU 54 ASN 64
-123 LEU 54 LYS 65
-124 LEU 54 SER 66
-125 GLN 55 ASN 64
-126 GLY 56 ARG 58
-127 GLU 57 LYS 59
-128 ARG 58 ARG 60
-129 LYS 59 ALA 61
-130 ARG 60 ALA 62
-131 ARG 60 ASP 63
-132 ALA 61 ASP 63
-133 ALA 62 ASN 64
-134 LYS 65 LEU 67
-135 SER 66 GLY 68
-136 ILE 75 PRO 77
-137 ALA 78 ARG 80
-138 PRO 79 GLY 81
-139 ARG 80 MET 82
-140 GLY 81 PRO 83
-141 ILE 85 ALA 101
-142 ILE 85 LYS 102
-143 GLU 86 SER 100
-144 GLU 86 ALA 101
-145 VAL 87 VAL 99
-146 VAL 87 SER 100
-147 THR 88 HIS 98
-148 THR 88 VAL 99
-149 PHE 89 LEU 97
-150 PHE 89 HIS 98
-151 ASP 90 ILE 96
-152 ASP 90 LEU 97
-153 ILE 91 ALA 93
-154 ILE 91 ASP 94
-155 ILE 91 GLY 95
-156 ILE 91 ILE 96
-157 ILE 91 LEU 97
-158 ASP 92 ASP 94
-159 ASP 92 GLY 95
-160 ALA 93 GLY 95
-161 ASP 94 ILE 96
-162 GLY 95 LYS 115
-163 ILE 96 THR 113
-164 ILE 96 ILE 114
-165 ILE 96 LYS 115
-166 LEU 97 ILE 112
-167 LEU 97 THR 113
-168 HIS 98 LYS 111
-169 HIS 98 ILE 112
-170 HIS 98 THR 113
-171 VAL 99 GLN 110
-172 VAL 99 LYS 111
-173 SER 100 GLU 109
-174 SER 100 GLN 110
-175 ALA 101 LYS 108
-176 ALA 101 GLU 109
-177 LYS 102 LYS 104
-178 LYS 102 SER 106
-179 LYS 102 GLY 107
-180 LYS 102 LYS 108
-181 ASP 103 ASN 105
-182 ASP 103 SER 106
-183 LYS 104 SER 106
-184 ASN 105 GLY 107
-185 ILE 114 ALA 116
-186 LYS 115 SER 117
-187 ALA 116 SER 118
-188 LEU 120 GLU 122
-189 LEU 120 ASP 123
-190 LEU 120 GLU 124
-191 ASN 121 ASP 123
-192 ASN 121 GLU 124
-193 ASN 121 ILE 125
-194 GLU 122 GLU 124
-195 GLU 122 ILE 125
-196 GLU 122 GLN 126
-197 ASP 123 ILE 125
-198 ASP 123 GLN 126
-199 ASP 123 LYS 127
-200 GLU 124 GLN 126
-201 GLU 124 LYS 127
-202 ILE 125 LYS 127
-203 ILE 125 MET 128
-204 GLN 126 MET 128
-205 GLN 126 VAL 129
-206 GLN 126 ARG 130
-207 LYS 127 VAL 129
-208 LYS 127 ARG 130
-209 LYS 127 ASP 131
-210 MET 128 ARG 130
-211 MET 128 ASP 131
-212 VAL 129 ASP 131
-213 VAL 129 ALA 132
-214 ARG 130 ALA 132
-215 ARG 130 GLU 133
-216 ASP 131 GLU 133
-217 ASP 131 ALA 134
-218 ASP 131 ASN 135
-219 ALA 132 ALA 134
-220 ALA 132 ASN 135
-221 GLU 133 ASN 135
-222 ALA 134 ALA 136
-223 ASN 135 GLU 137
-224 ASN 135 ALA 138
-225 ASN 135 ASP 139
-226 ALA 136 ALA 138
-227 ALA 136 ASP 139
-228 GLU 137 ASP 139
-229 GLU 137 ARG 140
-230 ALA 138 ARG 140
-231 ALA 138 LYS 141
-232 ALA 138 PHE 142
-233 ASP 139 LYS 141
-234 ASP 139 PHE 142
-235 ASP 139 GLU 143
-236 ARG 140 PHE 142
-237 ARG 140 GLU 143
-238 LYS 141 GLU 143
-239 LYS 141 GLU 144
-240 PHE 142 GLU 144
-241 PHE 142 LEU 145
-242 GLU 143 LEU 145
-243 GLU 143 VAL 146
-244 GLU 144 VAL 146
-245 GLU 144 GLN 147
-246 LEU 145 GLN 147
-247 LEU 145 THR 148
-248 LEU 145 ARG 149
-249 VAL 146 THR 148
-250 VAL 146 ARG 149
-251 VAL 146 ASN 150
-252 GLN 147 ARG 149
-253 GLN 147 ASN 150
-254 THR 148 ASN 150
-255 THR 148 GLN 151
-256 ARG 149 GLN 151
-257 ARG 149 GLY 152
-258 ASN 150 GLY 152
-259 ASN 150 ASP 153
-260 GLN 151 ASP 153
-261 GLN 151 HIS 154
-262 GLN 151 LEU 155
-263 GLY 152 HIS 154
-264 GLY 152 LEU 155
-265 GLY 152 LEU 156
-266 ASP 153 LEU 155
-267 ASP 153 LEU 156
-268 ASP 153 HIS 157
-269 HIS 154 LEU 156
-270 HIS 154 HIS 157
-271 HIS 154 SER 158
-272 LEU 155 HIS 157
-273 LEU 155 SER 158
-274 LEU 155 THR 159
-275 LEU 156 SER 158
-276 LEU 156 THR 159
-277 HIS 157 THR 159
-278 HIS 157 ARG 160
-279 SER 158 ARG 160
-280 SER 158 LYS 161
-281 SER 158 GLN 162
-282 THR 159 LYS 161
-283 THR 159 GLN 162
-284 ARG 160 GLN 162
-285 ARG 160 VAL 163
-286 LYS 161 VAL 163
-287 LYS 161 GLU 164
-288 GLN 162 GLU 164
-289 GLN 162 GLU 165
-290 VAL 163 GLU 165
-291 VAL 163 ALA 166
-292 GLU 164 ALA 166
-293 GLU 165 GLY 167
-294 ALA 166 ASP 168
-295 ALA 166 LYS 169
-296 GLY 167 LYS 169
-297 ASP 168 LEU 170
-298 LEU 170 ALA 172
-299 LEU 170 ASP 174
-300 PRO 171 ASP 173
-301 PRO 171 ASP 174
-302 PRO 171 LYS 175
-303 ALA 172 ASP 174
-304 ALA 172 LYS 175
-305 ASP 173 LYS 175
-306 ASP 173 THR 176
-307 ASP 174 THR 176
-308 ASP 174 ALA 177
-309 LYS 175 ALA 177
-310 LYS 175 ILE 178
-311 THR 176 ILE 178
-312 THR 176 GLU 179
-313 ALA 177 GLU 179
-314 ALA 177 SER 180
-315 ALA 177 ALA 181
-316 ILE 178 SER 180
-317 ILE 178 ALA 181
-318 ILE 178 LEU 182
-319 GLU 179 ALA 181
-320 GLU 179 LEU 182
-321 SER 180 LEU 182
-322 SER 180 THR 183
-323 ALA 181 THR 183
-324 ALA 181 ALA 184
-325 LEU 182 ALA 184
-326 LEU 182 LEU 185
-327 THR 183 LEU 185
-328 THR 183 GLU 186
-329 THR 183 THR 187
-330 ALA 184 GLU 186
-331 ALA 184 THR 187
-332 ALA 184 ALA 188
-333 LEU 185 THR 187
-334 LEU 185 ALA 188
-335 GLU 186 ALA 188
-336 GLU 186 LEU 189
-337 THR 187 LEU 189
-338 THR 187 LYS 190
-339 ALA 188 LYS 190
-340 LEU 189 GLY 191
-341 GLY 191 ASP 193
-342 GLU 192 LYS 194
-343 ASP 193 ALA 195
-344 ASP 193 ALA 196
-345 LYS 194 ALA 196
-346 LYS 194 ILE 197
-347 LYS 194 GLU 198
-348 ALA 195 ILE 197
-349 ALA 195 GLU 198
-350 ALA 195 ALA 199
-351 ALA 196 GLU 198
-352 ALA 196 ALA 199
-353 ALA 196 LYS 200
-354 ILE 197 ALA 199
-355 ILE 197 LYS 200
-356 ILE 197 MET 201
-357 GLU 198 LYS 200
-358 GLU 198 MET 201
-359 ALA 199 MET 201
-360 ALA 199 GLN 202
-361 LYS 200 GLN 202
-362 LYS 200 GLU 203
-363 MET 201 GLU 203
-364 MET 201 LEU 204
-365 MET 201 ALA 205
-366 GLN 202 LEU 204
-367 GLN 202 ALA 205
-368 GLN 202 GLN 206
-369 GLU 203 ALA 205
-370 GLU 203 GLN 206
-371 LEU 204 GLN 206
-372 LEU 204 VAL 207
-373 ALA 205 VAL 207
-374 ALA 205 SER 208
-375 GLN 206 SER 208
-376 VAL 207 GLN 209
-377 SER 208 LYS 210
-378 SER 208 LEU 211
-379 GLN 209 LEU 211
-380 GLN 209 MET 212
-381 LYS 210 MET 212
-382 LYS 210 GLU 213
-383 LYS 210 ILE 214
-384 LEU 211 GLU 213
-385 LEU 211 ILE 214
-386 LEU 211 ALA 215
-387 MET 212 ILE 214
-388 MET 212 ALA 215
-389 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -211.911170549033
- VDW energy between peptide-group centers: -392.587235882986
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.43749
- 2 VAL 7 ASN 28 -0.57874
- 3 VAL 7 THR 29 -0.56841
- 4 PRO 9 LYS 27 -0.36842
- 5 LEU 10 ALA 26 -0.39523
- 6 LEU 10 GLN 55 -0.49957
- 7 LEU 10 GLY 56 -0.31094
- 8 SER 11 ILE 25 -0.75250
- 9 SER 11 GLN 55 -0.81592
- 10 LEU 12 THR 23 -0.48881
- 11 LEU 12 LEU 24 -0.42171
- 12 LEU 12 LEU 54 -0.64084
- 13 GLY 13 MET 21 -0.34275
- 14 GLY 13 THR 22 -0.43669
- 15 GLY 13 VAL 53 -0.57891
- 16 ILE 14 MET 21 -0.43846
- 17 GLU 15 GLY 19 -0.46371
- 18 GLU 15 VAL 20 -0.94572
- 19 THR 16 GLY 18 -1.22224
- 20 GLY 19 ARG 60 -0.63478
- 21 VAL 20 LYS 59 -0.41849
- 22 VAL 20 ARG 60 -0.54562
- 23 ALA 26 ASN 28 -0.51344
- 24 PRO 32 ILE 91 -0.35609
- 25 THR 33 ASP 90 -0.46890
- 26 LYS 34 THR 88 -0.32719
- 27 LYS 34 PHE 89 -0.49230
- 28 HIS 35 THR 88 -0.45442
- 29 SER 36 VAL 87 -0.37168
- 30 PHE 39 ARG 219 -0.68099
- 31 SER 40 LEU 220 -0.33741
- 32 THR 41 ARG 80 -0.31313
- 33 THR 41 LEU 220 -0.31030
- 34 GLU 43 ASN 45 -0.79741
- 35 GLU 43 PRO 79 -0.44593
- 36 SER 47 ASP 73 -0.33792
- 37 SER 47 GLY 74 -0.33658
- 38 ALA 48 LEU 72 -0.49126
- 39 VAL 49 ASN 71 -0.30118
- 40 VAL 49 THR 223 -0.75699
- 41 SER 50 PHE 70 -0.85568
- 42 ILE 51 GLN 69 -1.07491
- 43 HIS 52 GLY 68 -0.59226
- 44 VAL 53 SER 66 -0.82777
- 45 LEU 54 ASN 64 -0.33005
- 46 LEU 54 LYS 65 -0.53482
- 47 GLN 55 ASN 64 -0.30704
- 48 ARG 60 ALA 62 -0.87480
- 49 ALA 61 ASP 63 -0.93345
- 50 ILE 85 ALA 101 -0.41732
- 51 GLU 86 ALA 101 -0.32920
- 52 PHE 89 HIS 98 -0.39636
- 53 ASP 90 LEU 97 -0.59743
- 54 ILE 91 GLY 95 -0.43103
- 55 ILE 91 ILE 96 -0.44903
- 56 ASP 92 ASP 94 -0.77751
- 57 GLY 95 LYS 115 -0.32438
- 58 ILE 96 ILE 114 -0.35450
- 59 LEU 97 THR 113 -0.59656
- 60 HIS 98 ILE 112 -0.62607
- 61 VAL 99 LYS 111 -0.49948
- 62 SER 100 GLU 109 -0.34757
- 63 SER 100 GLN 110 -0.53251
- 64 LYS 102 GLY 107 -0.43339
- 65 ASP 103 ASN 105 -0.72598
- 66 LYS 115 SER 117 -0.94829
- 67 LEU 120 GLU 124 -0.42687
- 68 ASN 121 ASP 123 -1.04276
- 69 ASN 121 GLU 124 -0.55634
- 70 GLU 122 GLU 124 -1.31728
- 71 GLU 122 ILE 125 -0.58433
- 72 ASP 123 ILE 125 -1.33140
- 73 ASP 123 GLN 126 -0.59901
- 74 GLU 124 GLN 126 -1.65633
- 75 GLU 124 LYS 127 -0.69459
- 76 ILE 125 LYS 127 -1.29693
- 77 ILE 125 MET 128 -0.39157
- 78 GLN 126 MET 128 -1.11140
- 79 GLN 126 VAL 129 -0.59439
- 80 LYS 127 VAL 129 -1.45326
- 81 LYS 127 ARG 130 -0.47799
- 82 MET 128 ARG 130 -0.76719
- 83 MET 128 ASP 131 -0.41793
- 84 VAL 129 ASP 131 -1.04095
- 85 VAL 129 ALA 132 -0.30919
- 86 ARG 130 ALA 132 -0.65067
- 87 ARG 130 GLU 133 -0.33730
- 88 ASP 131 GLU 133 -1.45293
- 89 ASP 131 ALA 134 -0.45814
- 90 ALA 132 ALA 134 -0.90528
- 91 ALA 132 ASN 135 -0.50065
- 92 GLU 133 ASN 135 -1.13382
- 93 ASN 135 GLU 137 -1.48292
- 94 ASN 135 ALA 138 -0.58110
- 95 ALA 136 ALA 138 -1.04229
- 96 ALA 136 ASP 139 -0.48017
- 97 GLU 137 ASP 139 -1.40217
- 98 GLU 137 ARG 140 -0.48190
- 99 ALA 138 ARG 140 -1.11779
-100 ALA 138 LYS 141 -0.54579
-101 ASP 139 LYS 141 -1.23351
-102 ASP 139 PHE 142 -0.51789
-103 ARG 140 PHE 142 -0.93529
-104 ARG 140 GLU 143 -0.58502
-105 LYS 141 GLU 143 -1.64646
-106 LYS 141 GLU 144 -0.40912
-107 PHE 142 GLU 144 -0.77554
-108 PHE 142 LEU 145 -0.34391
-109 GLU 143 LEU 145 -1.26420
-110 GLU 143 VAL 146 -0.36576
-111 GLU 144 VAL 146 -0.77848
-112 GLU 144 GLN 147 -0.35752
-113 LEU 145 GLN 147 -1.08476
-114 LEU 145 THR 148 -0.41517
-115 VAL 146 THR 148 -0.75017
-116 VAL 146 ARG 149 -0.44872
-117 GLN 147 ARG 149 -1.18804
-118 GLN 147 ASN 150 -0.41629
-119 THR 148 ASN 150 -0.85504
-120 THR 148 GLN 151 -0.31096
-121 ARG 149 GLN 151 -1.28731
-122 ARG 149 GLY 152 -0.43975
-123 ASN 150 GLY 152 -1.05910
-124 ASN 150 ASP 153 -0.38975
-125 GLN 151 ASP 153 -1.21455
-126 GLN 151 HIS 154 -0.62213
-127 GLY 152 HIS 154 -1.80382
-128 GLY 152 LEU 155 -0.85926
-129 ASP 153 LEU 155 -1.41929
-130 ASP 153 LEU 156 -0.63138
-131 HIS 154 LEU 156 -1.13084
-132 HIS 154 HIS 157 -0.57250
-133 LEU 155 HIS 157 -1.04284
-134 LEU 155 SER 158 -0.47550
-135 LEU 156 SER 158 -0.86932
-136 LEU 156 THR 159 -0.45900
-137 HIS 157 THR 159 -0.94171
-138 SER 158 ARG 160 -0.62674
-139 SER 158 LYS 161 -0.44291
-140 THR 159 LYS 161 -1.41107
-141 THR 159 GLN 162 -0.37854
-142 ARG 160 GLN 162 -0.59709
-143 LYS 161 VAL 163 -1.16006
-144 LYS 161 GLU 164 -0.43829
-145 GLN 162 GLU 164 -1.02055
-146 GLN 162 GLU 165 -0.40302
-147 VAL 163 GLU 165 -1.28584
-148 VAL 163 ALA 166 -0.42689
-149 GLU 164 ALA 166 -1.06295
-150 ALA 166 ASP 168 -0.90841
-151 ALA 166 LYS 169 -0.46411
-152 GLY 167 LYS 169 -0.68555
-153 PRO 171 ASP 173 -1.22191
-154 PRO 171 ASP 174 -0.63869
-155 ALA 172 ASP 174 -1.32960
-156 ALA 172 LYS 175 -0.47190
-157 ASP 173 LYS 175 -0.88410
-158 ASP 173 THR 176 -0.30435
-159 ASP 174 THR 176 -0.85806
-160 ASP 174 ALA 177 -0.35027
-161 LYS 175 ALA 177 -0.95500
-162 LYS 175 ILE 178 -0.43864
-163 THR 176 ILE 178 -0.99888
-164 THR 176 GLU 179 -0.37927
-165 ALA 177 GLU 179 -0.97024
-166 ALA 177 SER 180 -0.47409
-167 ILE 178 SER 180 -1.27026
-168 ILE 178 ALA 181 -0.60365
-169 GLU 179 ALA 181 -1.17246
-170 GLU 179 LEU 182 -0.46155
-171 SER 180 LEU 182 -1.06567
-172 SER 180 THR 183 -0.43621
-173 ALA 181 THR 183 -1.09620
-174 ALA 181 ALA 184 -0.48347
-175 LEU 182 ALA 184 -1.13473
-176 LEU 182 LEU 185 -0.46271
-177 THR 183 LEU 185 -1.06602
-178 THR 183 GLU 186 -0.43481
-179 ALA 184 GLU 186 -1.16013
-180 ALA 184 THR 187 -0.63370
-181 LEU 185 THR 187 -1.48573
-182 LEU 185 ALA 188 -0.65272
-183 GLU 186 ALA 188 -1.21820
-184 GLU 186 LEU 189 -0.38916
-185 THR 187 LEU 189 -1.03330
-186 ALA 188 LYS 190 -0.67414
-187 ASP 193 ALA 195 -0.99462
-188 ASP 193 ALA 196 -0.41288
-189 LYS 194 ALA 196 -1.27190
-190 LYS 194 ILE 197 -0.61936
-191 ALA 195 ILE 197 -1.32335
-192 ALA 195 GLU 198 -0.77557
-193 ALA 196 GLU 198 -1.31654
-194 ALA 196 ALA 199 -0.52838
-195 ILE 197 ALA 199 -0.99304
-196 ILE 197 LYS 200 -0.54346
-197 GLU 198 LYS 200 -1.29936
-198 GLU 198 MET 201 -0.41743
-199 ALA 199 MET 201 -0.85051
-200 ALA 199 GLN 202 -0.37518
-201 LYS 200 GLN 202 -1.35803
-202 LYS 200 GLU 203 -0.48658
-203 MET 201 GLU 203 -1.20540
-204 MET 201 LEU 204 -0.56675
-205 GLN 202 LEU 204 -1.67419
-206 GLN 202 ALA 205 -0.84088
-207 GLU 203 ALA 205 -1.43142
-208 GLU 203 GLN 206 -0.40287
-209 LEU 204 GLN 206 -0.91621
-210 LEU 204 VAL 207 -0.34820
-211 ALA 205 VAL 207 -0.64374
-212 SER 208 LYS 210 -0.95798
-213 SER 208 LEU 211 -0.44233
-214 GLN 209 LEU 211 -0.98635
-215 GLN 209 MET 212 -0.40857
-216 LYS 210 MET 212 -1.27592
-217 LYS 210 GLU 213 -0.53098
-218 LEU 211 GLU 213 -1.32806
-219 LEU 211 ILE 214 -0.76180
-220 MET 212 ILE 214 -1.38621
-221 MET 212 ALA 215 -0.58814
-222 GLU 213 ALA 215 -0.98307
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.43749
- 2 VAL 7 ASN 28 -0.57874
- 3 PRO 9 LYS 27 -0.36842
- 4 LEU 10 ALA 26 -0.39523
- 5 LEU 10 GLY 56 -0.31094
- 6 SER 11 ILE 25 -0.75250
- 7 SER 11 GLN 55 -0.81592
- 8 LEU 12 THR 23 -0.48881
- 9 LEU 12 LEU 54 -0.64084
- 10 GLY 13 THR 22 -0.43669
- 11 GLY 13 VAL 53 -0.57891
- 12 ILE 14 MET 21 -0.43846
- 13 GLU 15 VAL 20 -0.94572
- 14 THR 16 GLY 18 -1.22224
- 15 GLY 19 ARG 60 -0.63478
- 16 VAL 20 LYS 59 -0.41849
- 17 ALA 26 ASN 28 -0.51344
- 18 PRO 32 ILE 91 -0.35609
- 19 THR 33 ASP 90 -0.46890
- 20 LYS 34 PHE 89 -0.49230
- 21 HIS 35 THR 88 -0.45442
- 22 SER 36 VAL 87 -0.37168
- 23 PHE 39 ARG 219 -0.68099
- 24 SER 40 LEU 220 -0.33741
- 25 THR 41 ARG 80 -0.31313
- 26 GLU 43 ASN 45 -0.79741
- 27 GLU 43 PRO 79 -0.44593
- 28 SER 47 ASP 73 -0.33792
- 29 ALA 48 LEU 72 -0.49126
- 30 VAL 49 ASN 71 -0.30118
- 31 VAL 49 THR 223 -0.75699
- 32 SER 50 PHE 70 -0.85568
- 33 ILE 51 GLN 69 -1.07491
- 34 HIS 52 GLY 68 -0.59226
- 35 VAL 53 SER 66 -0.82777
- 36 LEU 54 LYS 65 -0.53482
- 37 GLN 55 ASN 64 -0.30704
- 38 ARG 60 ALA 62 -0.87480
- 39 ALA 61 ASP 63 -0.93345
- 40 ILE 85 ALA 101 -0.41732
- 41 PHE 89 HIS 98 -0.39636
- 42 ASP 90 LEU 97 -0.59743
- 43 ILE 91 ILE 96 -0.44903
- 44 ASP 92 ASP 94 -0.77751
- 45 GLY 95 LYS 115 -0.32438
- 46 ILE 96 ILE 114 -0.35450
- 47 LEU 97 THR 113 -0.59656
- 48 HIS 98 ILE 112 -0.62607
- 49 VAL 99 LYS 111 -0.49948
- 50 SER 100 GLN 110 -0.53251
- 51 LYS 102 GLY 107 -0.43339
- 52 ASP 103 ASN 105 -0.72598
- 53 LYS 115 SER 117 -0.94829
- 54 LEU 120 GLU 124 -0.42687
- 55 ASN 121 ASP 123 -1.04276
- 56 ASN 121 GLU 124 -0.55634
- 57 GLU 122 GLU 124 -1.31728
- 58 GLU 122 ILE 125 -0.58433
- 59 ASP 123 ILE 125 -1.33140
- 60 ASP 123 GLN 126 -0.59901
- 61 GLU 124 GLN 126 -1.65633
- 62 GLU 124 LYS 127 -0.69459
- 63 ILE 125 LYS 127 -1.29693
- 64 ILE 125 MET 128 -0.39157
- 65 GLN 126 MET 128 -1.11140
- 66 GLN 126 VAL 129 -0.59439
- 67 LYS 127 VAL 129 -1.45326
- 68 LYS 127 ARG 130 -0.47799
- 69 MET 128 ARG 130 -0.76719
- 70 MET 128 ASP 131 -0.41793
- 71 VAL 129 ASP 131 -1.04095
- 72 VAL 129 ALA 132 -0.30919
- 73 ARG 130 ALA 132 -0.65067
- 74 ARG 130 GLU 133 -0.33730
- 75 ASP 131 GLU 133 -1.45293
- 76 ASP 131 ALA 134 -0.45814
- 77 ALA 132 ALA 134 -0.90528
- 78 ALA 132 ASN 135 -0.50065
- 79 GLU 133 ASN 135 -1.13382
- 80 ASN 135 GLU 137 -1.48292
- 81 ASN 135 ALA 138 -0.58110
- 82 ALA 136 ALA 138 -1.04229
- 83 ALA 136 ASP 139 -0.48017
- 84 GLU 137 ASP 139 -1.40217
- 85 GLU 137 ARG 140 -0.48190
- 86 ALA 138 ARG 140 -1.11779
- 87 ALA 138 LYS 141 -0.54579
- 88 ASP 139 LYS 141 -1.23351
- 89 ASP 139 PHE 142 -0.51789
- 90 ARG 140 PHE 142 -0.93529
- 91 ARG 140 GLU 143 -0.58502
- 92 LYS 141 GLU 143 -1.64646
- 93 LYS 141 GLU 144 -0.40912
- 94 PHE 142 GLU 144 -0.77554
- 95 PHE 142 LEU 145 -0.34391
- 96 GLU 143 LEU 145 -1.26420
- 97 GLU 143 VAL 146 -0.36576
- 98 GLU 144 VAL 146 -0.77848
- 99 GLU 144 GLN 147 -0.35752
-100 LEU 145 GLN 147 -1.08476
-101 LEU 145 THR 148 -0.41517
-102 VAL 146 THR 148 -0.75017
-103 VAL 146 ARG 149 -0.44872
-104 GLN 147 ARG 149 -1.18804
-105 GLN 147 ASN 150 -0.41629
-106 THR 148 ASN 150 -0.85504
-107 THR 148 GLN 151 -0.31096
-108 ARG 149 GLN 151 -1.28731
-109 ARG 149 GLY 152 -0.43975
-110 ASN 150 GLY 152 -1.05910
-111 ASN 150 ASP 153 -0.38975
-112 GLN 151 ASP 153 -1.21455
-113 GLN 151 HIS 154 -0.62213
-114 GLY 152 HIS 154 -1.80382
-115 GLY 152 LEU 155 -0.85926
-116 ASP 153 LEU 155 -1.41929
-117 ASP 153 LEU 156 -0.63138
-118 HIS 154 LEU 156 -1.13084
-119 HIS 154 HIS 157 -0.57250
-120 LEU 155 HIS 157 -1.04284
-121 LEU 155 SER 158 -0.47550
-122 LEU 156 SER 158 -0.86932
-123 LEU 156 THR 159 -0.45900
-124 HIS 157 THR 159 -0.94171
-125 SER 158 ARG 160 -0.62674
-126 SER 158 LYS 161 -0.44291
-127 THR 159 LYS 161 -1.41107
-128 THR 159 GLN 162 -0.37854
-129 ARG 160 GLN 162 -0.59709
-130 LYS 161 VAL 163 -1.16006
-131 LYS 161 GLU 164 -0.43829
-132 GLN 162 GLU 164 -1.02055
-133 GLN 162 GLU 165 -0.40302
-134 VAL 163 GLU 165 -1.28584
-135 VAL 163 ALA 166 -0.42689
-136 GLU 164 ALA 166 -1.06295
-137 ALA 166 ASP 168 -0.90841
-138 ALA 166 LYS 169 -0.46411
-139 GLY 167 LYS 169 -0.68555
-140 PRO 171 ASP 173 -1.22191
-141 PRO 171 ASP 174 -0.63869
-142 ALA 172 ASP 174 -1.32960
-143 ALA 172 LYS 175 -0.47190
-144 ASP 173 LYS 175 -0.88410
-145 ASP 173 THR 176 -0.30435
-146 ASP 174 THR 176 -0.85806
-147 ASP 174 ALA 177 -0.35027
-148 LYS 175 ALA 177 -0.95500
-149 LYS 175 ILE 178 -0.43864
-150 THR 176 ILE 178 -0.99888
-151 THR 176 GLU 179 -0.37927
-152 ALA 177 GLU 179 -0.97024
-153 ALA 177 SER 180 -0.47409
-154 ILE 178 SER 180 -1.27026
-155 ILE 178 ALA 181 -0.60365
-156 GLU 179 ALA 181 -1.17246
-157 GLU 179 LEU 182 -0.46155
-158 SER 180 LEU 182 -1.06567
-159 SER 180 THR 183 -0.43621
-160 ALA 181 THR 183 -1.09620
-161 ALA 181 ALA 184 -0.48347
-162 LEU 182 ALA 184 -1.13473
-163 LEU 182 LEU 185 -0.46271
-164 THR 183 LEU 185 -1.06602
-165 THR 183 GLU 186 -0.43481
-166 ALA 184 GLU 186 -1.16013
-167 ALA 184 THR 187 -0.63370
-168 LEU 185 THR 187 -1.48573
-169 LEU 185 ALA 188 -0.65272
-170 GLU 186 ALA 188 -1.21820
-171 GLU 186 LEU 189 -0.38916
-172 THR 187 LEU 189 -1.03330
-173 ALA 188 LYS 190 -0.67414
-174 ASP 193 ALA 195 -0.99462
-175 ASP 193 ALA 196 -0.41288
-176 LYS 194 ALA 196 -1.27190
-177 LYS 194 ILE 197 -0.61936
-178 ALA 195 ILE 197 -1.32335
-179 ALA 195 GLU 198 -0.77557
-180 ALA 196 GLU 198 -1.31654
-181 ALA 196 ALA 199 -0.52838
-182 ILE 197 ALA 199 -0.99304
-183 ILE 197 LYS 200 -0.54346
-184 GLU 198 LYS 200 -1.29936
-185 GLU 198 MET 201 -0.41743
-186 ALA 199 MET 201 -0.85051
-187 ALA 199 GLN 202 -0.37518
-188 LYS 200 GLN 202 -1.35803
-189 LYS 200 GLU 203 -0.48658
-190 MET 201 GLU 203 -1.20540
-191 MET 201 LEU 204 -0.56675
-192 GLN 202 LEU 204 -1.67419
-193 GLN 202 ALA 205 -0.84088
-194 GLU 203 ALA 205 -1.43142
-195 GLU 203 GLN 206 -0.40287
-196 LEU 204 GLN 206 -0.91621
-197 LEU 204 VAL 207 -0.34820
-198 ALA 205 VAL 207 -0.64374
-199 SER 208 LYS 210 -0.95798
-200 SER 208 LEU 211 -0.44233
-201 GLN 209 LEU 211 -0.98635
-202 GLN 209 MET 212 -0.40857
-203 LYS 210 MET 212 -1.27592
-204 LYS 210 GLU 213 -0.53098
-205 LEU 211 GLU 213 -1.32806
-206 LEU 211 ILE 214 -0.76180
-207 MET 212 ILE 214 -1.38621
-208 MET 212 ALA 215 -0.58814
-209 GLU 213 ALA 215 -0.98307
-Helix 1 121 135
-Helix 2 136 160
-Helix 3 171 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 46 52 73 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 88 91 98 95
-antiparallel beta 8 94 100 115 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 47 53 74 68
- beta 53 56 67 64
- beta 89 92 99 96
- beta 95 101 116 110
- helix 122 136
- helix 137 161
- helix 172 191
- helix 194 209
- helix 210 216
- roznica 0.361169683243530 1
- roznica 0.361243572423011 1
- roznica 0.361324193861515 1
- roznica 0.361411492504758 1
- roznica 0.361505417395374 1
- roznica 0.361605921080169 1
- roznica 0.361712959029380 1
- roznica 0.361826489063519 1
- roznica 0.361946470809567 1
- roznica 0.362072865115612 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 VAL 20 LYS 59
- 54 VAL 20 ARG 60
- 55 THR 23 ILE 25
- 56 ALA 26 ASN 28
- 57 LYS 27 THR 29
- 58 THR 30 PRO 32
- 59 ILE 31 ILE 91
- 60 ILE 31 ASP 92
- 61 PRO 32 ASP 90
- 62 PRO 32 ILE 91
- 63 THR 33 PHE 89
- 64 THR 33 ASP 90
- 65 LYS 34 THR 88
- 66 LYS 34 PHE 89
- 67 HIS 35 VAL 87
- 68 HIS 35 THR 88
- 69 SER 36 GLU 86
- 70 SER 36 VAL 87
- 71 GLN 37 GLU 86
- 72 VAL 38 GLN 84
- 73 VAL 38 ASN 218
- 74 PHE 39 PRO 83
- 75 PHE 39 GLN 84
- 76 PHE 39 ASN 218
- 77 PHE 39 ARG 219
- 78 PHE 39 LEU 220
- 79 SER 40 ARG 80
- 80 SER 40 GLY 81
- 81 SER 40 MET 82
- 82 SER 40 PRO 83
- 83 SER 40 ARG 219
- 84 SER 40 LEU 220
- 85 THR 41 GLU 43
- 86 THR 41 ARG 80
- 87 THR 41 LEU 220
- 88 THR 41 LEU 221
- 89 ALA 42 ARG 80
- 90 GLU 43 ASN 45
- 91 GLU 43 PRO 79
- 92 ASP 44 GLN 46
- 93 ASP 44 PRO 77
- 94 ASP 44 ALA 78
- 95 ASP 44 PRO 79
- 96 ASN 45 SER 47
- 97 ASN 45 PRO 77
- 98 GLN 46 ALA 48
- 99 SER 47 ASP 73
-100 SER 47 GLY 74
-101 ALA 48 ASN 71
-102 ALA 48 LEU 72
-103 ALA 48 ASP 73
-104 ALA 48 THR 223
-105 VAL 49 PHE 70
-106 VAL 49 ASN 71
-107 VAL 49 LEU 222
-108 VAL 49 THR 223
-109 SER 50 GLN 69
-110 SER 50 PHE 70
-111 SER 50 ASN 71
-112 ILE 51 GLY 68
-113 ILE 51 GLN 69
-114 ILE 51 PHE 70
-115 HIS 52 SER 66
-116 HIS 52 LEU 67
-117 HIS 52 GLY 68
-118 HIS 52 GLN 69
-119 VAL 53 LYS 65
-120 VAL 53 SER 66
-121 VAL 53 LEU 67
-122 LEU 54 ASN 64
-123 LEU 54 LYS 65
-124 LEU 54 SER 66
-125 GLN 55 ASN 64
-126 GLY 56 ARG 58
-127 GLU 57 LYS 59
-128 ARG 58 ARG 60
-129 LYS 59 ALA 61
-130 ARG 60 ALA 62
-131 ARG 60 ASP 63
-132 ALA 61 ASP 63
-133 ALA 62 ASN 64
-134 LYS 65 LEU 67
-135 SER 66 GLY 68
-136 ILE 75 PRO 77
-137 ALA 78 ARG 80
-138 PRO 79 GLY 81
-139 ARG 80 MET 82
-140 GLY 81 PRO 83
-141 ILE 85 ALA 101
-142 ILE 85 LYS 102
-143 GLU 86 SER 100
-144 GLU 86 ALA 101
-145 VAL 87 VAL 99
-146 VAL 87 SER 100
-147 THR 88 HIS 98
-148 THR 88 VAL 99
-149 PHE 89 LEU 97
-150 PHE 89 HIS 98
-151 ASP 90 ILE 96
-152 ASP 90 LEU 97
-153 ILE 91 ALA 93
-154 ILE 91 ASP 94
-155 ILE 91 GLY 95
-156 ILE 91 ILE 96
-157 ILE 91 LEU 97
-158 ASP 92 ASP 94
-159 ASP 92 GLY 95
-160 ALA 93 GLY 95
-161 ASP 94 ILE 96
-162 GLY 95 LYS 115
-163 ILE 96 THR 113
-164 ILE 96 ILE 114
-165 ILE 96 LYS 115
-166 LEU 97 ILE 112
-167 LEU 97 THR 113
-168 HIS 98 LYS 111
-169 HIS 98 ILE 112
-170 HIS 98 THR 113
-171 VAL 99 GLN 110
-172 VAL 99 LYS 111
-173 SER 100 GLU 109
-174 SER 100 GLN 110
-175 ALA 101 LYS 108
-176 ALA 101 GLU 109
-177 LYS 102 LYS 104
-178 LYS 102 SER 106
-179 LYS 102 GLY 107
-180 LYS 102 LYS 108
-181 ASP 103 ASN 105
-182 ASP 103 SER 106
-183 LYS 104 SER 106
-184 ASN 105 GLY 107
-185 ILE 114 ALA 116
-186 LYS 115 SER 117
-187 ALA 116 SER 118
-188 LEU 120 GLU 122
-189 LEU 120 ASP 123
-190 LEU 120 GLU 124
-191 ASN 121 ASP 123
-192 ASN 121 GLU 124
-193 ASN 121 ILE 125
-194 GLU 122 GLU 124
-195 GLU 122 ILE 125
-196 GLU 122 GLN 126
-197 ASP 123 ILE 125
-198 ASP 123 GLN 126
-199 ASP 123 LYS 127
-200 GLU 124 GLN 126
-201 GLU 124 LYS 127
-202 ILE 125 LYS 127
-203 ILE 125 MET 128
-204 GLN 126 MET 128
-205 GLN 126 VAL 129
-206 GLN 126 ARG 130
-207 LYS 127 VAL 129
-208 LYS 127 ARG 130
-209 LYS 127 ASP 131
-210 MET 128 ARG 130
-211 MET 128 ASP 131
-212 VAL 129 ASP 131
-213 VAL 129 ALA 132
-214 ARG 130 ALA 132
-215 ARG 130 GLU 133
-216 ASP 131 GLU 133
-217 ASP 131 ALA 134
-218 ASP 131 ASN 135
-219 ALA 132 ALA 134
-220 ALA 132 ASN 135
-221 GLU 133 ASN 135
-222 ALA 134 ALA 136
-223 ASN 135 GLU 137
-224 ASN 135 ALA 138
-225 ASN 135 ASP 139
-226 ALA 136 ALA 138
-227 ALA 136 ASP 139
-228 GLU 137 ASP 139
-229 GLU 137 ARG 140
-230 ALA 138 ARG 140
-231 ALA 138 LYS 141
-232 ALA 138 PHE 142
-233 ASP 139 LYS 141
-234 ASP 139 PHE 142
-235 ASP 139 GLU 143
-236 ARG 140 PHE 142
-237 ARG 140 GLU 143
-238 LYS 141 GLU 143
-239 LYS 141 GLU 144
-240 PHE 142 GLU 144
-241 PHE 142 LEU 145
-242 GLU 143 LEU 145
-243 GLU 143 VAL 146
-244 GLU 144 VAL 146
-245 GLU 144 GLN 147
-246 LEU 145 GLN 147
-247 LEU 145 THR 148
-248 LEU 145 ARG 149
-249 VAL 146 THR 148
-250 VAL 146 ARG 149
-251 VAL 146 ASN 150
-252 GLN 147 ARG 149
-253 GLN 147 ASN 150
-254 THR 148 ASN 150
-255 THR 148 GLN 151
-256 ARG 149 GLN 151
-257 ARG 149 GLY 152
-258 ASN 150 GLY 152
-259 ASN 150 ASP 153
-260 GLN 151 ASP 153
-261 GLN 151 HIS 154
-262 GLN 151 LEU 155
-263 GLY 152 HIS 154
-264 GLY 152 LEU 155
-265 GLY 152 LEU 156
-266 ASP 153 LEU 155
-267 ASP 153 LEU 156
-268 ASP 153 HIS 157
-269 HIS 154 LEU 156
-270 HIS 154 HIS 157
-271 HIS 154 SER 158
-272 LEU 155 HIS 157
-273 LEU 155 SER 158
-274 LEU 155 THR 159
-275 LEU 156 SER 158
-276 LEU 156 THR 159
-277 HIS 157 THR 159
-278 HIS 157 ARG 160
-279 SER 158 ARG 160
-280 SER 158 LYS 161
-281 SER 158 GLN 162
-282 THR 159 LYS 161
-283 THR 159 GLN 162
-284 ARG 160 GLN 162
-285 ARG 160 VAL 163
-286 LYS 161 VAL 163
-287 LYS 161 GLU 164
-288 GLN 162 GLU 164
-289 GLN 162 GLU 165
-290 VAL 163 GLU 165
-291 VAL 163 ALA 166
-292 GLU 164 ALA 166
-293 GLU 165 GLY 167
-294 ALA 166 ASP 168
-295 ALA 166 LYS 169
-296 GLY 167 LYS 169
-297 ASP 168 LEU 170
-298 LEU 170 ALA 172
-299 LEU 170 ASP 174
-300 PRO 171 ASP 173
-301 PRO 171 ASP 174
-302 PRO 171 LYS 175
-303 ALA 172 ASP 174
-304 ALA 172 LYS 175
-305 ASP 173 LYS 175
-306 ASP 173 THR 176
-307 ASP 174 THR 176
-308 ASP 174 ALA 177
-309 LYS 175 ALA 177
-310 LYS 175 ILE 178
-311 THR 176 ILE 178
-312 THR 176 GLU 179
-313 ALA 177 GLU 179
-314 ALA 177 SER 180
-315 ALA 177 ALA 181
-316 ILE 178 SER 180
-317 ILE 178 ALA 181
-318 ILE 178 LEU 182
-319 GLU 179 ALA 181
-320 GLU 179 LEU 182
-321 SER 180 LEU 182
-322 SER 180 THR 183
-323 ALA 181 THR 183
-324 ALA 181 ALA 184
-325 LEU 182 ALA 184
-326 LEU 182 LEU 185
-327 THR 183 LEU 185
-328 THR 183 GLU 186
-329 THR 183 THR 187
-330 ALA 184 GLU 186
-331 ALA 184 THR 187
-332 ALA 184 ALA 188
-333 LEU 185 THR 187
-334 LEU 185 ALA 188
-335 GLU 186 ALA 188
-336 GLU 186 LEU 189
-337 THR 187 LEU 189
-338 THR 187 LYS 190
-339 ALA 188 LYS 190
-340 LEU 189 GLY 191
-341 GLY 191 ASP 193
-342 GLU 192 LYS 194
-343 ASP 193 ALA 195
-344 ASP 193 ALA 196
-345 LYS 194 ALA 196
-346 LYS 194 ILE 197
-347 LYS 194 GLU 198
-348 ALA 195 ILE 197
-349 ALA 195 GLU 198
-350 ALA 195 ALA 199
-351 ALA 196 GLU 198
-352 ALA 196 ALA 199
-353 ALA 196 LYS 200
-354 ILE 197 ALA 199
-355 ILE 197 LYS 200
-356 ILE 197 MET 201
-357 GLU 198 LYS 200
-358 GLU 198 MET 201
-359 ALA 199 MET 201
-360 ALA 199 GLN 202
-361 LYS 200 GLN 202
-362 LYS 200 GLU 203
-363 MET 201 GLU 203
-364 MET 201 LEU 204
-365 MET 201 ALA 205
-366 GLN 202 LEU 204
-367 GLN 202 ALA 205
-368 GLN 202 GLN 206
-369 GLU 203 ALA 205
-370 GLU 203 GLN 206
-371 LEU 204 GLN 206
-372 LEU 204 VAL 207
-373 ALA 205 VAL 207
-374 ALA 205 SER 208
-375 GLN 206 SER 208
-376 VAL 207 GLN 209
-377 SER 208 LYS 210
-378 SER 208 LEU 211
-379 GLN 209 LEU 211
-380 GLN 209 MET 212
-381 LYS 210 MET 212
-382 LYS 210 GLU 213
-383 LYS 210 ILE 214
-384 LEU 211 GLU 213
-385 LEU 211 ILE 214
-386 LEU 211 ALA 215
-387 MET 212 ILE 214
-388 MET 212 ALA 215
-389 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -211.751620405594
- VDW energy between peptide-group centers: -392.887936763252
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.43393
- 2 VAL 7 ASN 28 -0.57372
- 3 VAL 7 THR 29 -0.56365
- 4 PRO 9 LYS 27 -0.37029
- 5 LEU 10 ALA 26 -0.39531
- 6 LEU 10 GLN 55 -0.50010
- 7 LEU 10 GLY 56 -0.31167
- 8 SER 11 ILE 25 -0.75043
- 9 SER 11 GLN 55 -0.82134
- 10 LEU 12 THR 23 -0.48692
- 11 LEU 12 LEU 24 -0.41727
- 12 LEU 12 LEU 54 -0.64385
- 13 GLY 13 MET 21 -0.34380
- 14 GLY 13 THR 22 -0.43773
- 15 GLY 13 VAL 53 -0.57778
- 16 ILE 14 MET 21 -0.43836
- 17 GLU 15 GLY 19 -0.45941
- 18 GLU 15 VAL 20 -0.93658
- 19 THR 16 GLY 18 -1.20451
- 20 GLY 19 ARG 60 -0.63601
- 21 VAL 20 LYS 59 -0.41675
- 22 VAL 20 ARG 60 -0.54508
- 23 ALA 26 ASN 28 -0.51037
- 24 PRO 32 ILE 91 -0.35612
- 25 THR 33 ASP 90 -0.47039
- 26 LYS 34 THR 88 -0.32462
- 27 LYS 34 PHE 89 -0.49298
- 28 HIS 35 THR 88 -0.45436
- 29 SER 36 VAL 87 -0.37315
- 30 PHE 39 ARG 219 -0.68261
- 31 SER 40 LEU 220 -0.33958
- 32 THR 41 ARG 80 -0.31124
- 33 THR 41 LEU 220 -0.30960
- 34 GLU 43 ASN 45 -0.79605
- 35 GLU 43 PRO 79 -0.44754
- 36 SER 47 ASP 73 -0.33978
- 37 SER 47 GLY 74 -0.33543
- 38 ALA 48 LEU 72 -0.49139
- 39 VAL 49 ASN 71 -0.30170
- 40 VAL 49 THR 223 -0.75205
- 41 SER 50 PHE 70 -0.85592
- 42 ILE 51 GLN 69 -1.07227
- 43 HIS 52 GLY 68 -0.59052
- 44 VAL 53 SER 66 -0.83180
- 45 LEU 54 ASN 64 -0.32930
- 46 LEU 54 LYS 65 -0.53759
- 47 GLN 55 ASN 64 -0.30582
- 48 ARG 60 ALA 62 -0.87634
- 49 ALA 61 ASP 63 -0.93203
- 50 ILE 85 ALA 101 -0.41837
- 51 GLU 86 ALA 101 -0.32609
- 52 PHE 89 HIS 98 -0.39584
- 53 ASP 90 LEU 97 -0.59776
- 54 ILE 91 GLY 95 -0.43131
- 55 ILE 91 ILE 96 -0.44929
- 56 ASP 92 ASP 94 -0.77989
- 57 GLY 95 LYS 115 -0.32226
- 58 ILE 96 ILE 114 -0.35443
- 59 LEU 97 THR 113 -0.59704
- 60 HIS 98 ILE 112 -0.62472
- 61 VAL 99 LYS 111 -0.50012
- 62 SER 100 GLU 109 -0.34678
- 63 SER 100 GLN 110 -0.53374
- 64 LYS 102 GLY 107 -0.43875
- 65 ASP 103 ASN 105 -0.73028
- 66 LYS 115 SER 117 -0.94576
- 67 LEU 120 GLU 124 -0.42924
- 68 ASN 121 ASP 123 -1.04114
- 69 ASN 121 GLU 124 -0.55628
- 70 GLU 122 GLU 124 -1.32099
- 71 GLU 122 ILE 125 -0.58774
- 72 ASP 123 ILE 125 -1.32376
- 73 ASP 123 GLN 126 -0.59918
- 74 GLU 124 GLN 126 -1.65356
- 75 GLU 124 LYS 127 -0.69125
- 76 ILE 125 LYS 127 -1.28653
- 77 ILE 125 MET 128 -0.38679
- 78 GLN 126 MET 128 -1.11395
- 79 GLN 126 VAL 129 -0.59469
- 80 LYS 127 VAL 129 -1.45766
- 81 LYS 127 ARG 130 -0.48184
- 82 MET 128 ARG 130 -0.77517
- 83 MET 128 ASP 131 -0.42111
- 84 VAL 129 ASP 131 -1.04357
- 85 VAL 129 ALA 132 -0.31028
- 86 ARG 130 ALA 132 -0.64845
- 87 ARG 130 GLU 133 -0.33628
- 88 ASP 131 GLU 133 -1.45323
- 89 ASP 131 ALA 134 -0.45719
- 90 ALA 132 ALA 134 -0.90528
- 91 ALA 132 ASN 135 -0.50268
- 92 GLU 133 ASN 135 -1.13458
- 93 ASN 135 GLU 137 -1.46938
- 94 ASN 135 ALA 138 -0.57940
- 95 ALA 136 ALA 138 -1.04645
- 96 ALA 136 ASP 139 -0.47893
- 97 GLU 137 ASP 139 -1.39303
- 98 GLU 137 ARG 140 -0.48227
- 99 ALA 138 ARG 140 -1.11696
-100 ALA 138 LYS 141 -0.54468
-101 ASP 139 LYS 141 -1.23311
-102 ASP 139 PHE 142 -0.51293
-103 ARG 140 PHE 142 -0.92485
-104 ARG 140 GLU 143 -0.58051
-105 LYS 141 GLU 143 -1.65147
-106 LYS 141 GLU 144 -0.41248
-107 PHE 142 GLU 144 -0.77998
-108 PHE 142 LEU 145 -0.34670
-109 GLU 143 LEU 145 -1.28472
-110 GLU 143 VAL 146 -0.37011
-111 GLU 144 VAL 146 -0.77451
-112 GLU 144 GLN 147 -0.35749
-113 LEU 145 GLN 147 -1.08636
-114 LEU 145 THR 148 -0.41402
-115 VAL 146 THR 148 -0.74406
-116 VAL 146 ARG 149 -0.44897
-117 GLN 147 ARG 149 -1.19233
-118 GLN 147 ASN 150 -0.41710
-119 THR 148 ASN 150 -0.85224
-120 THR 148 GLN 151 -0.31228
-121 ARG 149 GLN 151 -1.29379
-122 ARG 149 GLY 152 -0.43853
-123 ASN 150 GLY 152 -1.04581
-124 ASN 150 ASP 153 -0.38555
-125 GLN 151 ASP 153 -1.19898
-126 GLN 151 HIS 154 -0.61570
-127 GLY 152 HIS 154 -1.79969
-128 GLY 152 LEU 155 -0.85527
-129 ASP 153 LEU 155 -1.41332
-130 ASP 153 LEU 156 -0.63117
-131 HIS 154 LEU 156 -1.13020
-132 HIS 154 HIS 157 -0.57717
-133 LEU 155 HIS 157 -1.05327
-134 LEU 155 SER 158 -0.48001
-135 LEU 156 SER 158 -0.87121
-136 LEU 156 THR 159 -0.46241
-137 HIS 157 THR 159 -0.94386
-138 SER 158 ARG 160 -0.62565
-139 SER 158 LYS 161 -0.43981
-140 THR 159 LYS 161 -1.39262
-141 THR 159 GLN 162 -0.37592
-142 ARG 160 GLN 162 -0.59641
-143 LYS 161 VAL 163 -1.16097
-144 LYS 161 GLU 164 -0.44100
-145 GLN 162 GLU 164 -1.01750
-146 GLN 162 GLU 165 -0.40395
-147 VAL 163 GLU 165 -1.28843
-148 VAL 163 ALA 166 -0.42841
-149 GLU 164 ALA 166 -1.06884
-150 ALA 166 ASP 168 -0.90097
-151 ALA 166 LYS 169 -0.45881
-152 GLY 167 LYS 169 -0.68396
-153 PRO 171 ASP 173 -1.23211
-154 PRO 171 ASP 174 -0.64223
-155 ALA 172 ASP 174 -1.32048
-156 ALA 172 LYS 175 -0.47186
-157 ASP 173 LYS 175 -0.88523
-158 ASP 173 THR 176 -0.30341
-159 ASP 174 THR 176 -0.85605
-160 ASP 174 ALA 177 -0.34904
-161 LYS 175 ALA 177 -0.94968
-162 LYS 175 ILE 178 -0.43511
-163 THR 176 ILE 178 -0.99215
-164 THR 176 GLU 179 -0.37723
-165 ALA 177 GLU 179 -0.96710
-166 ALA 177 SER 180 -0.47600
-167 ILE 178 SER 180 -1.28200
-168 ILE 178 ALA 181 -0.60741
-169 GLU 179 ALA 181 -1.16912
-170 GLU 179 LEU 182 -0.46278
-171 SER 180 LEU 182 -1.06857
-172 SER 180 THR 183 -0.43359
-173 ALA 181 THR 183 -1.08148
-174 ALA 181 ALA 184 -0.48006
-175 LEU 182 ALA 184 -1.12796
-176 LEU 182 LEU 185 -0.46613
-177 THR 183 LEU 185 -1.07820
-178 THR 183 GLU 186 -0.43787
-179 ALA 184 GLU 186 -1.15980
-180 ALA 184 THR 187 -0.63949
-181 LEU 185 THR 187 -1.48317
-182 LEU 185 ALA 188 -0.65015
-183 GLU 186 ALA 188 -1.21712
-184 GLU 186 LEU 189 -0.38726
-185 THR 187 LEU 189 -1.02356
-186 ALA 188 LYS 190 -0.67296
-187 ASP 193 ALA 195 -0.99388
-188 ASP 193 ALA 196 -0.41060
-189 LYS 194 ALA 196 -1.26102
-190 LYS 194 ILE 197 -0.61543
-191 ALA 195 ILE 197 -1.31429
-192 ALA 195 GLU 198 -0.78047
-193 ALA 196 GLU 198 -1.33234
-194 ALA 196 ALA 199 -0.53078
-195 ILE 197 ALA 199 -0.99437
-196 ILE 197 LYS 200 -0.54265
-197 GLU 198 LYS 200 -1.28588
-198 GLU 198 MET 201 -0.41125
-199 ALA 199 MET 201 -0.84261
-200 ALA 199 GLN 202 -0.37370
-201 LYS 200 GLN 202 -1.36213
-202 LYS 200 GLU 203 -0.49096
-203 MET 201 GLU 203 -1.21111
-204 MET 201 LEU 204 -0.57148
-205 GLN 202 LEU 204 -1.67698
-206 GLN 202 ALA 205 -0.84591
-207 GLU 203 ALA 205 -1.43366
-208 GLU 203 GLN 206 -0.40013
-209 LEU 204 GLN 206 -0.91013
-210 LEU 204 VAL 207 -0.34827
-211 ALA 205 VAL 207 -0.64911
-212 SER 208 LYS 210 -0.95857
-213 SER 208 LEU 211 -0.44181
-214 GLN 209 LEU 211 -0.98835
-215 GLN 209 MET 212 -0.40911
-216 LYS 210 MET 212 -1.26475
-217 LYS 210 GLU 213 -0.53200
-218 LEU 211 GLU 213 -1.32894
-219 LEU 211 ILE 214 -0.76101
-220 MET 212 ILE 214 -1.37764
-221 MET 212 ALA 215 -0.58582
-222 GLU 213 ALA 215 -0.97235
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.43393
- 2 VAL 7 ASN 28 -0.57372
- 3 PRO 9 LYS 27 -0.37029
- 4 LEU 10 ALA 26 -0.39531
- 5 LEU 10 GLY 56 -0.31167
- 6 SER 11 ILE 25 -0.75043
- 7 SER 11 GLN 55 -0.82134
- 8 LEU 12 THR 23 -0.48692
- 9 LEU 12 LEU 54 -0.64385
- 10 GLY 13 THR 22 -0.43773
- 11 GLY 13 VAL 53 -0.57778
- 12 ILE 14 MET 21 -0.43836
- 13 GLU 15 VAL 20 -0.93658
- 14 THR 16 GLY 18 -1.20451
- 15 GLY 19 ARG 60 -0.63601
- 16 VAL 20 LYS 59 -0.41675
- 17 ALA 26 ASN 28 -0.51037
- 18 PRO 32 ILE 91 -0.35612
- 19 THR 33 ASP 90 -0.47039
- 20 LYS 34 PHE 89 -0.49298
- 21 HIS 35 THR 88 -0.45436
- 22 SER 36 VAL 87 -0.37315
- 23 PHE 39 ARG 219 -0.68261
- 24 SER 40 LEU 220 -0.33958
- 25 THR 41 ARG 80 -0.31124
- 26 GLU 43 ASN 45 -0.79605
- 27 GLU 43 PRO 79 -0.44754
- 28 SER 47 ASP 73 -0.33978
- 29 ALA 48 LEU 72 -0.49139
- 30 VAL 49 ASN 71 -0.30170
- 31 VAL 49 THR 223 -0.75205
- 32 SER 50 PHE 70 -0.85592
- 33 ILE 51 GLN 69 -1.07227
- 34 HIS 52 GLY 68 -0.59052
- 35 VAL 53 SER 66 -0.83180
- 36 LEU 54 LYS 65 -0.53759
- 37 GLN 55 ASN 64 -0.30582
- 38 ARG 60 ALA 62 -0.87634
- 39 ALA 61 ASP 63 -0.93203
- 40 ILE 85 ALA 101 -0.41837
- 41 PHE 89 HIS 98 -0.39584
- 42 ASP 90 LEU 97 -0.59776
- 43 ILE 91 ILE 96 -0.44929
- 44 ASP 92 ASP 94 -0.77989
- 45 GLY 95 LYS 115 -0.32226
- 46 ILE 96 ILE 114 -0.35443
- 47 LEU 97 THR 113 -0.59704
- 48 HIS 98 ILE 112 -0.62472
- 49 VAL 99 LYS 111 -0.50012
- 50 SER 100 GLN 110 -0.53374
- 51 LYS 102 GLY 107 -0.43875
- 52 ASP 103 ASN 105 -0.73028
- 53 LYS 115 SER 117 -0.94576
- 54 LEU 120 GLU 124 -0.42924
- 55 ASN 121 ASP 123 -1.04114
- 56 ASN 121 GLU 124 -0.55628
- 57 GLU 122 GLU 124 -1.32099
- 58 GLU 122 ILE 125 -0.58774
- 59 ASP 123 ILE 125 -1.32376
- 60 ASP 123 GLN 126 -0.59918
- 61 GLU 124 GLN 126 -1.65356
- 62 GLU 124 LYS 127 -0.69125
- 63 ILE 125 LYS 127 -1.28653
- 64 ILE 125 MET 128 -0.38679
- 65 GLN 126 MET 128 -1.11395
- 66 GLN 126 VAL 129 -0.59469
- 67 LYS 127 VAL 129 -1.45766
- 68 LYS 127 ARG 130 -0.48184
- 69 MET 128 ARG 130 -0.77517
- 70 MET 128 ASP 131 -0.42111
- 71 VAL 129 ASP 131 -1.04357
- 72 VAL 129 ALA 132 -0.31028
- 73 ARG 130 ALA 132 -0.64845
- 74 ARG 130 GLU 133 -0.33628
- 75 ASP 131 GLU 133 -1.45323
- 76 ASP 131 ALA 134 -0.45719
- 77 ALA 132 ALA 134 -0.90528
- 78 ALA 132 ASN 135 -0.50268
- 79 GLU 133 ASN 135 -1.13458
- 80 ASN 135 GLU 137 -1.46938
- 81 ASN 135 ALA 138 -0.57940
- 82 ALA 136 ALA 138 -1.04645
- 83 ALA 136 ASP 139 -0.47893
- 84 GLU 137 ASP 139 -1.39303
- 85 GLU 137 ARG 140 -0.48227
- 86 ALA 138 ARG 140 -1.11696
- 87 ALA 138 LYS 141 -0.54468
- 88 ASP 139 LYS 141 -1.23311
- 89 ASP 139 PHE 142 -0.51293
- 90 ARG 140 PHE 142 -0.92485
- 91 ARG 140 GLU 143 -0.58051
- 92 LYS 141 GLU 143 -1.65147
- 93 LYS 141 GLU 144 -0.41248
- 94 PHE 142 GLU 144 -0.77998
- 95 PHE 142 LEU 145 -0.34670
- 96 GLU 143 LEU 145 -1.28472
- 97 GLU 143 VAL 146 -0.37011
- 98 GLU 144 VAL 146 -0.77451
- 99 GLU 144 GLN 147 -0.35749
-100 LEU 145 GLN 147 -1.08636
-101 LEU 145 THR 148 -0.41402
-102 VAL 146 THR 148 -0.74406
-103 VAL 146 ARG 149 -0.44897
-104 GLN 147 ARG 149 -1.19233
-105 GLN 147 ASN 150 -0.41710
-106 THR 148 ASN 150 -0.85224
-107 THR 148 GLN 151 -0.31228
-108 ARG 149 GLN 151 -1.29379
-109 ARG 149 GLY 152 -0.43853
-110 ASN 150 GLY 152 -1.04581
-111 ASN 150 ASP 153 -0.38555
-112 GLN 151 ASP 153 -1.19898
-113 GLN 151 HIS 154 -0.61570
-114 GLY 152 HIS 154 -1.79969
-115 GLY 152 LEU 155 -0.85527
-116 ASP 153 LEU 155 -1.41332
-117 ASP 153 LEU 156 -0.63117
-118 HIS 154 LEU 156 -1.13020
-119 HIS 154 HIS 157 -0.57717
-120 LEU 155 HIS 157 -1.05327
-121 LEU 155 SER 158 -0.48001
-122 LEU 156 SER 158 -0.87121
-123 LEU 156 THR 159 -0.46241
-124 HIS 157 THR 159 -0.94386
-125 SER 158 ARG 160 -0.62565
-126 SER 158 LYS 161 -0.43981
-127 THR 159 LYS 161 -1.39262
-128 THR 159 GLN 162 -0.37592
-129 ARG 160 GLN 162 -0.59641
-130 LYS 161 VAL 163 -1.16097
-131 LYS 161 GLU 164 -0.44100
-132 GLN 162 GLU 164 -1.01750
-133 GLN 162 GLU 165 -0.40395
-134 VAL 163 GLU 165 -1.28843
-135 VAL 163 ALA 166 -0.42841
-136 GLU 164 ALA 166 -1.06884
-137 ALA 166 ASP 168 -0.90097
-138 ALA 166 LYS 169 -0.45881
-139 GLY 167 LYS 169 -0.68396
-140 PRO 171 ASP 173 -1.23211
-141 PRO 171 ASP 174 -0.64223
-142 ALA 172 ASP 174 -1.32048
-143 ALA 172 LYS 175 -0.47186
-144 ASP 173 LYS 175 -0.88523
-145 ASP 173 THR 176 -0.30341
-146 ASP 174 THR 176 -0.85605
-147 ASP 174 ALA 177 -0.34904
-148 LYS 175 ALA 177 -0.94968
-149 LYS 175 ILE 178 -0.43511
-150 THR 176 ILE 178 -0.99215
-151 THR 176 GLU 179 -0.37723
-152 ALA 177 GLU 179 -0.96710
-153 ALA 177 SER 180 -0.47600
-154 ILE 178 SER 180 -1.28200
-155 ILE 178 ALA 181 -0.60741
-156 GLU 179 ALA 181 -1.16912
-157 GLU 179 LEU 182 -0.46278
-158 SER 180 LEU 182 -1.06857
-159 SER 180 THR 183 -0.43359
-160 ALA 181 THR 183 -1.08148
-161 ALA 181 ALA 184 -0.48006
-162 LEU 182 ALA 184 -1.12796
-163 LEU 182 LEU 185 -0.46613
-164 THR 183 LEU 185 -1.07820
-165 THR 183 GLU 186 -0.43787
-166 ALA 184 GLU 186 -1.15980
-167 ALA 184 THR 187 -0.63949
-168 LEU 185 THR 187 -1.48317
-169 LEU 185 ALA 188 -0.65015
-170 GLU 186 ALA 188 -1.21712
-171 GLU 186 LEU 189 -0.38726
-172 THR 187 LEU 189 -1.02356
-173 ALA 188 LYS 190 -0.67296
-174 ASP 193 ALA 195 -0.99388
-175 ASP 193 ALA 196 -0.41060
-176 LYS 194 ALA 196 -1.26102
-177 LYS 194 ILE 197 -0.61543
-178 ALA 195 ILE 197 -1.31429
-179 ALA 195 GLU 198 -0.78047
-180 ALA 196 GLU 198 -1.33234
-181 ALA 196 ALA 199 -0.53078
-182 ILE 197 ALA 199 -0.99437
-183 ILE 197 LYS 200 -0.54265
-184 GLU 198 LYS 200 -1.28588
-185 GLU 198 MET 201 -0.41125
-186 ALA 199 MET 201 -0.84261
-187 ALA 199 GLN 202 -0.37370
-188 LYS 200 GLN 202 -1.36213
-189 LYS 200 GLU 203 -0.49096
-190 MET 201 GLU 203 -1.21111
-191 MET 201 LEU 204 -0.57148
-192 GLN 202 LEU 204 -1.67698
-193 GLN 202 ALA 205 -0.84591
-194 GLU 203 ALA 205 -1.43366
-195 GLU 203 GLN 206 -0.40013
-196 LEU 204 GLN 206 -0.91013
-197 LEU 204 VAL 207 -0.34827
-198 ALA 205 VAL 207 -0.64911
-199 SER 208 LYS 210 -0.95857
-200 SER 208 LEU 211 -0.44181
-201 GLN 209 LEU 211 -0.98835
-202 GLN 209 MET 212 -0.40911
-203 LYS 210 MET 212 -1.26475
-204 LYS 210 GLU 213 -0.53200
-205 LEU 211 GLU 213 -1.32894
-206 LEU 211 ILE 214 -0.76101
-207 MET 212 ILE 214 -1.37764
-208 MET 212 ALA 215 -0.58582
-209 GLU 213 ALA 215 -0.97235
-Helix 1 121 135
-Helix 2 136 160
-Helix 3 171 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 46 52 73 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 88 91 98 95
-antiparallel beta 8 94 100 115 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 47 53 74 68
- beta 53 56 67 64
- beta 89 92 99 96
- beta 95 101 116 110
- helix 122 136
- helix 137 161
- helix 172 191
- helix 194 209
- helix 210 216
- roznica 0.362205642893427 1
- roznica 0.362344756245033 1
- roznica 0.362490166088579 1
- roznica 0.362641832056805 1
- roznica 0.362799711791272 1
- roznica 0.362963760218977 1
- roznica 0.363133928808085 1
- roznica 0.363310164834237 1
- roznica 0.363492410646628 1
- roznica 0.363680602957036 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 VAL 20 LYS 59
- 54 VAL 20 ARG 60
- 55 THR 23 ILE 25
- 56 ALA 26 ASN 28
- 57 LYS 27 THR 29
- 58 THR 30 PRO 32
- 59 ILE 31 ILE 91
- 60 ILE 31 ASP 92
- 61 PRO 32 ASP 90
- 62 PRO 32 ILE 91
- 63 THR 33 PHE 89
- 64 THR 33 ASP 90
- 65 LYS 34 THR 88
- 66 LYS 34 PHE 89
- 67 HIS 35 VAL 87
- 68 HIS 35 THR 88
- 69 SER 36 GLU 86
- 70 SER 36 VAL 87
- 71 GLN 37 GLU 86
- 72 VAL 38 GLN 84
- 73 VAL 38 ASN 218
- 74 PHE 39 PRO 83
- 75 PHE 39 GLN 84
- 76 PHE 39 ASN 218
- 77 PHE 39 ARG 219
- 78 PHE 39 LEU 220
- 79 SER 40 ARG 80
- 80 SER 40 GLY 81
- 81 SER 40 MET 82
- 82 SER 40 PRO 83
- 83 SER 40 ARG 219
- 84 SER 40 LEU 220
- 85 THR 41 GLU 43
- 86 THR 41 ARG 80
- 87 THR 41 LEU 220
- 88 THR 41 LEU 221
- 89 ALA 42 ARG 80
- 90 GLU 43 ASN 45
- 91 GLU 43 PRO 79
- 92 ASP 44 GLN 46
- 93 ASP 44 PRO 77
- 94 ASP 44 ALA 78
- 95 ASP 44 PRO 79
- 96 ASN 45 SER 47
- 97 ASN 45 PRO 77
- 98 GLN 46 ALA 48
- 99 SER 47 ASP 73
-100 SER 47 GLY 74
-101 ALA 48 ASN 71
-102 ALA 48 LEU 72
-103 ALA 48 ASP 73
-104 ALA 48 THR 223
-105 VAL 49 PHE 70
-106 VAL 49 ASN 71
-107 VAL 49 LEU 222
-108 VAL 49 THR 223
-109 SER 50 GLN 69
-110 SER 50 PHE 70
-111 SER 50 ASN 71
-112 ILE 51 GLY 68
-113 ILE 51 GLN 69
-114 ILE 51 PHE 70
-115 HIS 52 SER 66
-116 HIS 52 LEU 67
-117 HIS 52 GLY 68
-118 HIS 52 GLN 69
-119 VAL 53 LYS 65
-120 VAL 53 SER 66
-121 VAL 53 LEU 67
-122 LEU 54 ASN 64
-123 LEU 54 LYS 65
-124 LEU 54 SER 66
-125 GLN 55 ASN 64
-126 GLY 56 ARG 58
-127 GLU 57 LYS 59
-128 ARG 58 ARG 60
-129 LYS 59 ALA 61
-130 ARG 60 ALA 62
-131 ARG 60 ASP 63
-132 ALA 61 ASP 63
-133 ALA 62 ASN 64
-134 LYS 65 LEU 67
-135 SER 66 GLY 68
-136 ILE 75 PRO 77
-137 ALA 78 ARG 80
-138 PRO 79 GLY 81
-139 ARG 80 MET 82
-140 GLY 81 PRO 83
-141 ILE 85 ALA 101
-142 ILE 85 LYS 102
-143 GLU 86 SER 100
-144 GLU 86 ALA 101
-145 VAL 87 VAL 99
-146 VAL 87 SER 100
-147 THR 88 HIS 98
-148 THR 88 VAL 99
-149 PHE 89 LEU 97
-150 PHE 89 HIS 98
-151 ASP 90 ILE 96
-152 ASP 90 LEU 97
-153 ILE 91 ALA 93
-154 ILE 91 ASP 94
-155 ILE 91 GLY 95
-156 ILE 91 ILE 96
-157 ILE 91 LEU 97
-158 ASP 92 ASP 94
-159 ASP 92 GLY 95
-160 ALA 93 GLY 95
-161 GLY 95 LYS 115
-162 ILE 96 THR 113
-163 ILE 96 ILE 114
-164 ILE 96 LYS 115
-165 LEU 97 ILE 112
-166 LEU 97 THR 113
-167 HIS 98 LYS 111
-168 HIS 98 ILE 112
-169 HIS 98 THR 113
-170 VAL 99 GLN 110
-171 VAL 99 LYS 111
-172 SER 100 GLU 109
-173 SER 100 GLN 110
-174 ALA 101 LYS 108
-175 ALA 101 GLU 109
-176 LYS 102 LYS 104
-177 LYS 102 SER 106
-178 LYS 102 GLY 107
-179 LYS 102 LYS 108
-180 ASP 103 ASN 105
-181 ASP 103 SER 106
-182 LYS 104 SER 106
-183 ASN 105 GLY 107
-184 ILE 114 ALA 116
-185 LYS 115 SER 117
-186 ALA 116 SER 118
-187 LEU 120 GLU 122
-188 LEU 120 ASP 123
-189 LEU 120 GLU 124
-190 ASN 121 ASP 123
-191 ASN 121 GLU 124
-192 ASN 121 ILE 125
-193 GLU 122 GLU 124
-194 GLU 122 ILE 125
-195 GLU 122 GLN 126
-196 ASP 123 ILE 125
-197 ASP 123 GLN 126
-198 ASP 123 LYS 127
-199 GLU 124 GLN 126
-200 GLU 124 LYS 127
-201 ILE 125 LYS 127
-202 ILE 125 MET 128
-203 GLN 126 MET 128
-204 GLN 126 VAL 129
-205 GLN 126 ARG 130
-206 LYS 127 VAL 129
-207 LYS 127 ARG 130
-208 LYS 127 ASP 131
-209 MET 128 ARG 130
-210 MET 128 ASP 131
-211 VAL 129 ASP 131
-212 VAL 129 ALA 132
-213 ARG 130 ALA 132
-214 ARG 130 GLU 133
-215 ASP 131 GLU 133
-216 ASP 131 ALA 134
-217 ASP 131 ASN 135
-218 ALA 132 ALA 134
-219 ALA 132 ASN 135
-220 GLU 133 ASN 135
-221 ALA 134 ALA 136
-222 ASN 135 GLU 137
-223 ASN 135 ALA 138
-224 ASN 135 ASP 139
-225 ALA 136 ALA 138
-226 ALA 136 ASP 139
-227 GLU 137 ASP 139
-228 GLU 137 ARG 140
-229 ALA 138 ARG 140
-230 ALA 138 LYS 141
-231 ALA 138 PHE 142
-232 ASP 139 LYS 141
-233 ASP 139 PHE 142
-234 ASP 139 GLU 143
-235 ARG 140 PHE 142
-236 ARG 140 GLU 143
-237 LYS 141 GLU 143
-238 LYS 141 GLU 144
-239 PHE 142 GLU 144
-240 PHE 142 LEU 145
-241 GLU 143 LEU 145
-242 GLU 143 VAL 146
-243 GLU 144 VAL 146
-244 GLU 144 GLN 147
-245 LEU 145 GLN 147
-246 LEU 145 THR 148
-247 LEU 145 ARG 149
-248 VAL 146 THR 148
-249 VAL 146 ARG 149
-250 VAL 146 ASN 150
-251 GLN 147 ARG 149
-252 GLN 147 ASN 150
-253 THR 148 ASN 150
-254 THR 148 GLN 151
-255 ARG 149 GLN 151
-256 ARG 149 GLY 152
-257 ASN 150 GLY 152
-258 ASN 150 ASP 153
-259 GLN 151 ASP 153
-260 GLN 151 HIS 154
-261 GLN 151 LEU 155
-262 GLY 152 HIS 154
-263 GLY 152 LEU 155
-264 GLY 152 LEU 156
-265 ASP 153 LEU 155
-266 ASP 153 LEU 156
-267 ASP 153 HIS 157
-268 HIS 154 LEU 156
-269 HIS 154 HIS 157
-270 HIS 154 SER 158
-271 LEU 155 HIS 157
-272 LEU 155 SER 158
-273 LEU 155 THR 159
-274 LEU 156 SER 158
-275 LEU 156 THR 159
-276 HIS 157 THR 159
-277 HIS 157 ARG 160
-278 SER 158 ARG 160
-279 SER 158 LYS 161
-280 SER 158 GLN 162
-281 THR 159 LYS 161
-282 THR 159 GLN 162
-283 ARG 160 GLN 162
-284 ARG 160 VAL 163
-285 LYS 161 VAL 163
-286 LYS 161 GLU 164
-287 GLN 162 GLU 164
-288 GLN 162 GLU 165
-289 VAL 163 GLU 165
-290 VAL 163 ALA 166
-291 GLU 164 ALA 166
-292 GLU 165 GLY 167
-293 ALA 166 ASP 168
-294 ALA 166 LYS 169
-295 GLY 167 LYS 169
-296 ASP 168 LEU 170
-297 LEU 170 ALA 172
-298 LEU 170 ASP 174
-299 PRO 171 ASP 173
-300 PRO 171 ASP 174
-301 PRO 171 LYS 175
-302 ALA 172 ASP 174
-303 ALA 172 LYS 175
-304 ASP 173 LYS 175
-305 ASP 173 THR 176
-306 ASP 174 THR 176
-307 ASP 174 ALA 177
-308 LYS 175 ALA 177
-309 LYS 175 ILE 178
-310 THR 176 ILE 178
-311 THR 176 GLU 179
-312 ALA 177 GLU 179
-313 ALA 177 SER 180
-314 ALA 177 ALA 181
-315 ILE 178 SER 180
-316 ILE 178 ALA 181
-317 ILE 178 LEU 182
-318 GLU 179 ALA 181
-319 GLU 179 LEU 182
-320 SER 180 LEU 182
-321 SER 180 THR 183
-322 ALA 181 THR 183
-323 ALA 181 ALA 184
-324 LEU 182 ALA 184
-325 LEU 182 LEU 185
-326 THR 183 LEU 185
-327 THR 183 GLU 186
-328 THR 183 THR 187
-329 ALA 184 GLU 186
-330 ALA 184 THR 187
-331 ALA 184 ALA 188
-332 LEU 185 THR 187
-333 LEU 185 ALA 188
-334 GLU 186 ALA 188
-335 GLU 186 LEU 189
-336 THR 187 LEU 189
-337 THR 187 LYS 190
-338 ALA 188 LYS 190
-339 LEU 189 GLY 191
-340 GLY 191 ASP 193
-341 GLU 192 LYS 194
-342 ASP 193 ALA 195
-343 ASP 193 ALA 196
-344 LYS 194 ALA 196
-345 LYS 194 ILE 197
-346 LYS 194 GLU 198
-347 ALA 195 ILE 197
-348 ALA 195 GLU 198
-349 ALA 195 ALA 199
-350 ALA 196 GLU 198
-351 ALA 196 ALA 199
-352 ALA 196 LYS 200
-353 ILE 197 ALA 199
-354 ILE 197 LYS 200
-355 ILE 197 MET 201
-356 GLU 198 LYS 200
-357 GLU 198 MET 201
-358 ALA 199 MET 201
-359 ALA 199 GLN 202
-360 LYS 200 GLN 202
-361 LYS 200 GLU 203
-362 MET 201 GLU 203
-363 MET 201 LEU 204
-364 MET 201 ALA 205
-365 GLN 202 LEU 204
-366 GLN 202 ALA 205
-367 GLN 202 GLN 206
-368 GLU 203 ALA 205
-369 GLU 203 GLN 206
-370 LEU 204 GLN 206
-371 LEU 204 VAL 207
-372 ALA 205 VAL 207
-373 ALA 205 SER 208
-374 GLN 206 SER 208
-375 VAL 207 GLN 209
-376 SER 208 LYS 210
-377 SER 208 LEU 211
-378 GLN 209 LEU 211
-379 GLN 209 MET 212
-380 LYS 210 MET 212
-381 LYS 210 GLU 213
-382 LYS 210 ILE 214
-383 LEU 211 GLU 213
-384 LEU 211 ILE 214
-385 LEU 211 ALA 215
-386 MET 212 ILE 214
-387 MET 212 ALA 215
-388 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -211.688538618998
- VDW energy between peptide-group centers: -393.020438338333
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.43093
- 2 VAL 7 ASN 28 -0.56789
- 3 VAL 7 THR 29 -0.55919
- 4 PRO 9 LYS 27 -0.37172
- 5 LEU 10 ALA 26 -0.39614
- 6 LEU 10 GLN 55 -0.50081
- 7 LEU 10 GLY 56 -0.31166
- 8 SER 11 ILE 25 -0.74640
- 9 SER 11 GLN 55 -0.82701
- 10 LEU 12 THR 23 -0.48507
- 11 LEU 12 LEU 24 -0.41273
- 12 LEU 12 LEU 54 -0.64801
- 13 GLY 13 MET 21 -0.34647
- 14 GLY 13 THR 22 -0.43956
- 15 GLY 13 VAL 53 -0.57507
- 16 ILE 14 MET 21 -0.43963
- 17 GLU 15 GLY 19 -0.45483
- 18 GLU 15 VAL 20 -0.92415
- 19 THR 16 GLY 18 -1.18768
- 20 GLY 19 ARG 60 -0.63877
- 21 VAL 20 LYS 59 -0.41707
- 22 VAL 20 ARG 60 -0.54661
- 23 ALA 26 ASN 28 -0.50826
- 24 PRO 32 ILE 91 -0.35573
- 25 THR 33 ASP 90 -0.47238
- 26 LYS 34 THR 88 -0.32195
- 27 LYS 34 PHE 89 -0.49272
- 28 HIS 35 THR 88 -0.45404
- 29 SER 36 VAL 87 -0.37435
- 30 PHE 39 ARG 219 -0.68434
- 31 SER 40 LEU 220 -0.34220
- 32 THR 41 ARG 80 -0.30930
- 33 THR 41 LEU 220 -0.31058
- 34 GLU 43 ASN 45 -0.79114
- 35 GLU 43 PRO 79 -0.45495
- 36 SER 47 ASP 73 -0.34041
- 37 SER 47 GLY 74 -0.33484
- 38 ALA 48 LEU 72 -0.49154
- 39 VAL 49 ASN 71 -0.30196
- 40 VAL 49 THR 223 -0.74817
- 41 SER 50 PHE 70 -0.85499
- 42 ILE 51 GLN 69 -1.06887
- 43 HIS 52 GLY 68 -0.58780
- 44 VAL 53 SER 66 -0.83442
- 45 LEU 54 ASN 64 -0.32803
- 46 LEU 54 LYS 65 -0.54062
- 47 GLN 55 ASN 64 -0.30454
- 48 ARG 60 ALA 62 -0.87775
- 49 ALA 61 ASP 63 -0.93215
- 50 ILE 85 ALA 101 -0.41614
- 51 GLU 86 ALA 101 -0.32392
- 52 PHE 89 HIS 98 -0.39603
- 53 ASP 90 LEU 97 -0.59761
- 54 ILE 91 GLY 95 -0.43194
- 55 ILE 91 ILE 96 -0.44963
- 56 ASP 92 ASP 94 -0.78223
- 57 GLY 95 LYS 115 -0.31987
- 58 ILE 96 ILE 114 -0.35455
- 59 LEU 97 THR 113 -0.59784
- 60 HIS 98 ILE 112 -0.62429
- 61 VAL 99 LYS 111 -0.50058
- 62 SER 100 GLU 109 -0.34566
- 63 SER 100 GLN 110 -0.53695
- 64 ALA 101 LYS 108 -0.30016
- 65 LYS 102 GLY 107 -0.44299
- 66 ASP 103 ASN 105 -0.73468
- 67 LYS 115 SER 117 -0.93956
- 68 LEU 120 GLU 124 -0.43297
- 69 ASN 121 ASP 123 -1.04110
- 70 ASN 121 GLU 124 -0.56243
- 71 GLU 122 GLU 124 -1.34392
- 72 GLU 122 ILE 125 -0.59274
- 73 ASP 123 ILE 125 -1.30308
- 74 ASP 123 GLN 126 -0.59687
- 75 GLU 124 GLN 126 -1.64545
- 76 GLU 124 LYS 127 -0.68775
- 77 ILE 125 LYS 127 -1.28709
- 78 ILE 125 MET 128 -0.38325
- 79 GLN 126 MET 128 -1.11953
- 80 GLN 126 VAL 129 -0.59708
- 81 LYS 127 VAL 129 -1.46730
- 82 LYS 127 ARG 130 -0.48519
- 83 MET 128 ARG 130 -0.77978
- 84 MET 128 ASP 131 -0.42368
- 85 VAL 129 ASP 131 -1.05187
- 86 VAL 129 ALA 132 -0.31011
- 87 ARG 130 ALA 132 -0.64195
- 88 ARG 130 GLU 133 -0.33298
- 89 ASP 131 GLU 133 -1.45556
- 90 ASP 131 ALA 134 -0.45654
- 91 ALA 132 ALA 134 -0.90643
- 92 ALA 132 ASN 135 -0.50731
- 93 GLU 133 ASN 135 -1.14839
- 94 ASN 135 GLU 137 -1.45719
- 95 ASN 135 ALA 138 -0.57606
- 96 ALA 136 ALA 138 -1.05170
- 97 ALA 136 ASP 139 -0.47933
- 98 GLU 137 ASP 139 -1.39936
- 99 GLU 137 ARG 140 -0.48552
-100 ALA 138 ARG 140 -1.11902
-101 ALA 138 LYS 141 -0.54593
-102 ASP 139 LYS 141 -1.23448
-103 ASP 139 PHE 142 -0.50505
-104 ARG 140 PHE 142 -0.91005
-105 ARG 140 GLU 143 -0.57412
-106 LYS 141 GLU 143 -1.64776
-107 LYS 141 GLU 144 -0.41528
-108 PHE 142 GLU 144 -0.78602
-109 PHE 142 LEU 145 -0.35023
-110 GLU 143 LEU 145 -1.31297
-111 GLU 143 VAL 146 -0.37578
-112 GLU 144 VAL 146 -0.76864
-113 GLU 144 GLN 147 -0.35757
-114 LEU 145 GLN 147 -1.08833
-115 LEU 145 THR 148 -0.41236
-116 VAL 146 THR 148 -0.73804
-117 VAL 146 ARG 149 -0.44850
-118 GLN 147 ARG 149 -1.19297
-119 GLN 147 ASN 150 -0.41747
-120 THR 148 ASN 150 -0.85048
-121 THR 148 GLN 151 -0.31335
-122 ARG 149 GLN 151 -1.30413
-123 ARG 149 GLY 152 -0.43894
-124 ASN 150 GLY 152 -1.03286
-125 ASN 150 ASP 153 -0.38087
-126 GLN 151 ASP 153 -1.17865
-127 GLN 151 HIS 154 -0.60838
-128 GLY 152 HIS 154 -1.79005
-129 GLY 152 LEU 155 -0.85109
-130 ASP 153 LEU 155 -1.40501
-131 ASP 153 LEU 156 -0.63138
-132 HIS 154 LEU 156 -1.12972
-133 HIS 154 HIS 157 -0.58165
-134 LEU 155 HIS 157 -1.06000
-135 LEU 155 SER 158 -0.48422
-136 LEU 156 SER 158 -0.87434
-137 LEU 156 THR 159 -0.46697
-138 HIS 157 THR 159 -0.94643
-139 SER 158 ARG 160 -0.61897
-140 SER 158 LYS 161 -0.43439
-141 THR 159 LYS 161 -1.37756
-142 THR 159 GLN 162 -0.37307
-143 ARG 160 GLN 162 -0.59470
-144 LYS 161 VAL 163 -1.17004
-145 LYS 161 GLU 164 -0.44498
-146 GLN 162 GLU 164 -1.01286
-147 GLN 162 GLU 165 -0.40348
-148 VAL 163 GLU 165 -1.28820
-149 VAL 163 ALA 166 -0.42913
-150 GLU 164 ALA 166 -1.08038
-151 ALA 166 ASP 168 -0.89662
-152 ALA 166 LYS 169 -0.45316
-153 GLY 167 LYS 169 -0.68111
-154 PRO 171 ASP 173 -1.24645
-155 PRO 171 ASP 174 -0.64582
-156 ALA 172 ASP 174 -1.30925
-157 ALA 172 LYS 175 -0.47157
-158 ASP 173 LYS 175 -0.88660
-159 ASP 173 THR 176 -0.30200
-160 ASP 174 THR 176 -0.85346
-161 ASP 174 ALA 177 -0.34757
-162 LYS 175 ALA 177 -0.94366
-163 LYS 175 ILE 178 -0.43119
-164 THR 176 ILE 178 -0.98293
-165 THR 176 GLU 179 -0.37528
-166 ALA 177 GLU 179 -0.96577
-167 ALA 177 SER 180 -0.47936
-168 ILE 178 SER 180 -1.29704
-169 ILE 178 ALA 181 -0.61203
-170 GLU 179 ALA 181 -1.16875
-171 GLU 179 LEU 182 -0.46378
-172 SER 180 LEU 182 -1.07209
-173 SER 180 THR 183 -0.43086
-174 ALA 181 THR 183 -1.06928
-175 ALA 181 ALA 184 -0.47736
-176 LEU 182 ALA 184 -1.12410
-177 LEU 182 LEU 185 -0.47017
-178 THR 183 LEU 185 -1.09272
-179 THR 183 GLU 186 -0.44074
-180 ALA 184 GLU 186 -1.15590
-181 ALA 184 THR 187 -0.64434
-182 LEU 185 THR 187 -1.48335
-183 LEU 185 ALA 188 -0.64756
-184 GLU 186 ALA 188 -1.21460
-185 GLU 186 LEU 189 -0.38552
-186 THR 187 LEU 189 -1.01461
-187 ALA 188 LYS 190 -0.67173
-188 ASP 193 ALA 195 -0.99383
-189 ASP 193 ALA 196 -0.40788
-190 LYS 194 ALA 196 -1.24846
-191 LYS 194 ILE 197 -0.61213
-192 ALA 195 ILE 197 -1.30878
-193 ALA 195 GLU 198 -0.78586
-194 ALA 196 GLU 198 -1.35205
-195 ALA 196 ALA 199 -0.53369
-196 ILE 197 ALA 199 -0.99583
-197 ILE 197 LYS 200 -0.54178
-198 GLU 198 LYS 200 -1.27694
-199 GLU 198 MET 201 -0.40550
-200 ALA 199 MET 201 -0.83477
-201 ALA 199 GLN 202 -0.37271
-202 LYS 200 GLN 202 -1.36692
-203 LYS 200 GLU 203 -0.49525
-204 MET 201 GLU 203 -1.21646
-205 MET 201 LEU 204 -0.57637
-206 GLN 202 LEU 204 -1.67715
-207 GLN 202 ALA 205 -0.85167
-208 GLU 203 ALA 205 -1.44254
-209 GLU 203 GLN 206 -0.39740
-210 LEU 204 GLN 206 -0.90345
-211 LEU 204 VAL 207 -0.34807
-212 ALA 205 VAL 207 -0.65293
-213 SER 208 LYS 210 -0.95933
-214 SER 208 LEU 211 -0.44090
-215 GLN 209 LEU 211 -0.99181
-216 GLN 209 MET 212 -0.40965
-217 LYS 210 MET 212 -1.25184
-218 LYS 210 GLU 213 -0.53289
-219 LEU 211 GLU 213 -1.33435
-220 LEU 211 ILE 214 -0.76211
-221 MET 212 ILE 214 -1.37066
-222 MET 212 ALA 215 -0.58410
-223 GLU 213 ALA 215 -0.96236
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.43093
- 2 VAL 7 ASN 28 -0.56789
- 3 PRO 9 LYS 27 -0.37172
- 4 LEU 10 ALA 26 -0.39614
- 5 LEU 10 GLY 56 -0.31166
- 6 SER 11 ILE 25 -0.74640
- 7 SER 11 GLN 55 -0.82701
- 8 LEU 12 THR 23 -0.48507
- 9 LEU 12 LEU 54 -0.64801
- 10 GLY 13 THR 22 -0.43956
- 11 GLY 13 VAL 53 -0.57507
- 12 ILE 14 MET 21 -0.43963
- 13 GLU 15 VAL 20 -0.92415
- 14 THR 16 GLY 18 -1.18768
- 15 GLY 19 ARG 60 -0.63877
- 16 VAL 20 LYS 59 -0.41707
- 17 ALA 26 ASN 28 -0.50826
- 18 PRO 32 ILE 91 -0.35573
- 19 THR 33 ASP 90 -0.47238
- 20 LYS 34 PHE 89 -0.49272
- 21 HIS 35 THR 88 -0.45404
- 22 SER 36 VAL 87 -0.37435
- 23 PHE 39 ARG 219 -0.68434
- 24 SER 40 LEU 220 -0.34220
- 25 THR 41 ARG 80 -0.30930
- 26 GLU 43 ASN 45 -0.79114
- 27 GLU 43 PRO 79 -0.45495
- 28 SER 47 ASP 73 -0.34041
- 29 ALA 48 LEU 72 -0.49154
- 30 VAL 49 ASN 71 -0.30196
- 31 VAL 49 THR 223 -0.74817
- 32 SER 50 PHE 70 -0.85499
- 33 ILE 51 GLN 69 -1.06887
- 34 HIS 52 GLY 68 -0.58780
- 35 VAL 53 SER 66 -0.83442
- 36 LEU 54 LYS 65 -0.54062
- 37 GLN 55 ASN 64 -0.30454
- 38 ARG 60 ALA 62 -0.87775
- 39 ALA 61 ASP 63 -0.93215
- 40 ILE 85 ALA 101 -0.41614
- 41 PHE 89 HIS 98 -0.39603
- 42 ASP 90 LEU 97 -0.59761
- 43 ILE 91 ILE 96 -0.44963
- 44 ASP 92 ASP 94 -0.78223
- 45 GLY 95 LYS 115 -0.31987
- 46 ILE 96 ILE 114 -0.35455
- 47 LEU 97 THR 113 -0.59784
- 48 HIS 98 ILE 112 -0.62429
- 49 VAL 99 LYS 111 -0.50058
- 50 SER 100 GLN 110 -0.53695
- 51 ALA 101 LYS 108 -0.30016
- 52 LYS 102 GLY 107 -0.44299
- 53 ASP 103 ASN 105 -0.73468
- 54 LYS 115 SER 117 -0.93956
- 55 LEU 120 GLU 124 -0.43297
- 56 ASN 121 ASP 123 -1.04110
- 57 ASN 121 GLU 124 -0.56243
- 58 GLU 122 GLU 124 -1.34392
- 59 GLU 122 ILE 125 -0.59274
- 60 ASP 123 ILE 125 -1.30308
- 61 ASP 123 GLN 126 -0.59687
- 62 GLU 124 GLN 126 -1.64545
- 63 GLU 124 LYS 127 -0.68775
- 64 ILE 125 LYS 127 -1.28709
- 65 ILE 125 MET 128 -0.38325
- 66 GLN 126 MET 128 -1.11953
- 67 GLN 126 VAL 129 -0.59708
- 68 LYS 127 VAL 129 -1.46730
- 69 LYS 127 ARG 130 -0.48519
- 70 MET 128 ARG 130 -0.77978
- 71 MET 128 ASP 131 -0.42368
- 72 VAL 129 ASP 131 -1.05187
- 73 VAL 129 ALA 132 -0.31011
- 74 ARG 130 ALA 132 -0.64195
- 75 ARG 130 GLU 133 -0.33298
- 76 ASP 131 GLU 133 -1.45556
- 77 ASP 131 ALA 134 -0.45654
- 78 ALA 132 ALA 134 -0.90643
- 79 ALA 132 ASN 135 -0.50731
- 80 GLU 133 ASN 135 -1.14839
- 81 ASN 135 GLU 137 -1.45719
- 82 ASN 135 ALA 138 -0.57606
- 83 ALA 136 ALA 138 -1.05170
- 84 ALA 136 ASP 139 -0.47933
- 85 GLU 137 ASP 139 -1.39936
- 86 GLU 137 ARG 140 -0.48552
- 87 ALA 138 ARG 140 -1.11902
- 88 ALA 138 LYS 141 -0.54593
- 89 ASP 139 LYS 141 -1.23448
- 90 ASP 139 PHE 142 -0.50505
- 91 ARG 140 PHE 142 -0.91005
- 92 ARG 140 GLU 143 -0.57412
- 93 LYS 141 GLU 143 -1.64776
- 94 LYS 141 GLU 144 -0.41528
- 95 PHE 142 GLU 144 -0.78602
- 96 PHE 142 LEU 145 -0.35023
- 97 GLU 143 LEU 145 -1.31297
- 98 GLU 143 VAL 146 -0.37578
- 99 GLU 144 VAL 146 -0.76864
-100 GLU 144 GLN 147 -0.35757
-101 LEU 145 GLN 147 -1.08833
-102 LEU 145 THR 148 -0.41236
-103 VAL 146 THR 148 -0.73804
-104 VAL 146 ARG 149 -0.44850
-105 GLN 147 ARG 149 -1.19297
-106 GLN 147 ASN 150 -0.41747
-107 THR 148 ASN 150 -0.85048
-108 THR 148 GLN 151 -0.31335
-109 ARG 149 GLN 151 -1.30413
-110 ARG 149 GLY 152 -0.43894
-111 ASN 150 GLY 152 -1.03286
-112 ASN 150 ASP 153 -0.38087
-113 GLN 151 ASP 153 -1.17865
-114 GLN 151 HIS 154 -0.60838
-115 GLY 152 HIS 154 -1.79005
-116 GLY 152 LEU 155 -0.85109
-117 ASP 153 LEU 155 -1.40501
-118 ASP 153 LEU 156 -0.63138
-119 HIS 154 LEU 156 -1.12972
-120 HIS 154 HIS 157 -0.58165
-121 LEU 155 HIS 157 -1.06000
-122 LEU 155 SER 158 -0.48422
-123 LEU 156 SER 158 -0.87434
-124 LEU 156 THR 159 -0.46697
-125 HIS 157 THR 159 -0.94643
-126 SER 158 ARG 160 -0.61897
-127 SER 158 LYS 161 -0.43439
-128 THR 159 LYS 161 -1.37756
-129 THR 159 GLN 162 -0.37307
-130 ARG 160 GLN 162 -0.59470
-131 LYS 161 VAL 163 -1.17004
-132 LYS 161 GLU 164 -0.44498
-133 GLN 162 GLU 164 -1.01286
-134 GLN 162 GLU 165 -0.40348
-135 VAL 163 GLU 165 -1.28820
-136 VAL 163 ALA 166 -0.42913
-137 GLU 164 ALA 166 -1.08038
-138 ALA 166 ASP 168 -0.89662
-139 ALA 166 LYS 169 -0.45316
-140 GLY 167 LYS 169 -0.68111
-141 PRO 171 ASP 173 -1.24645
-142 PRO 171 ASP 174 -0.64582
-143 ALA 172 ASP 174 -1.30925
-144 ALA 172 LYS 175 -0.47157
-145 ASP 173 LYS 175 -0.88660
-146 ASP 173 THR 176 -0.30200
-147 ASP 174 THR 176 -0.85346
-148 ASP 174 ALA 177 -0.34757
-149 LYS 175 ALA 177 -0.94366
-150 LYS 175 ILE 178 -0.43119
-151 THR 176 ILE 178 -0.98293
-152 THR 176 GLU 179 -0.37528
-153 ALA 177 GLU 179 -0.96577
-154 ALA 177 SER 180 -0.47936
-155 ILE 178 SER 180 -1.29704
-156 ILE 178 ALA 181 -0.61203
-157 GLU 179 ALA 181 -1.16875
-158 GLU 179 LEU 182 -0.46378
-159 SER 180 LEU 182 -1.07209
-160 SER 180 THR 183 -0.43086
-161 ALA 181 THR 183 -1.06928
-162 ALA 181 ALA 184 -0.47736
-163 LEU 182 ALA 184 -1.12410
-164 LEU 182 LEU 185 -0.47017
-165 THR 183 LEU 185 -1.09272
-166 THR 183 GLU 186 -0.44074
-167 ALA 184 GLU 186 -1.15590
-168 ALA 184 THR 187 -0.64434
-169 LEU 185 THR 187 -1.48335
-170 LEU 185 ALA 188 -0.64756
-171 GLU 186 ALA 188 -1.21460
-172 GLU 186 LEU 189 -0.38552
-173 THR 187 LEU 189 -1.01461
-174 ALA 188 LYS 190 -0.67173
-175 ASP 193 ALA 195 -0.99383
-176 ASP 193 ALA 196 -0.40788
-177 LYS 194 ALA 196 -1.24846
-178 LYS 194 ILE 197 -0.61213
-179 ALA 195 ILE 197 -1.30878
-180 ALA 195 GLU 198 -0.78586
-181 ALA 196 GLU 198 -1.35205
-182 ALA 196 ALA 199 -0.53369
-183 ILE 197 ALA 199 -0.99583
-184 ILE 197 LYS 200 -0.54178
-185 GLU 198 LYS 200 -1.27694
-186 GLU 198 MET 201 -0.40550
-187 ALA 199 MET 201 -0.83477
-188 ALA 199 GLN 202 -0.37271
-189 LYS 200 GLN 202 -1.36692
-190 LYS 200 GLU 203 -0.49525
-191 MET 201 GLU 203 -1.21646
-192 MET 201 LEU 204 -0.57637
-193 GLN 202 LEU 204 -1.67715
-194 GLN 202 ALA 205 -0.85167
-195 GLU 203 ALA 205 -1.44254
-196 GLU 203 GLN 206 -0.39740
-197 LEU 204 GLN 206 -0.90345
-198 LEU 204 VAL 207 -0.34807
-199 ALA 205 VAL 207 -0.65293
-200 SER 208 LYS 210 -0.95933
-201 SER 208 LEU 211 -0.44090
-202 GLN 209 LEU 211 -0.99181
-203 GLN 209 MET 212 -0.40965
-204 LYS 210 MET 212 -1.25184
-205 LYS 210 GLU 213 -0.53289
-206 LEU 211 GLU 213 -1.33435
-207 LEU 211 ILE 214 -0.76211
-208 MET 212 ILE 214 -1.37066
-209 MET 212 ALA 215 -0.58410
-210 GLU 213 ALA 215 -0.96236
-Helix 1 121 135
-Helix 2 136 160
-Helix 3 171 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 46 52 73 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 88 91 98 95
-antiparallel beta 8 94 100 115 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 47 53 74 68
- beta 53 56 67 64
- beta 89 92 99 96
- beta 95 101 116 110
- helix 122 136
- helix 137 161
- helix 172 191
- helix 194 209
- helix 210 216
- roznica 0.363874726263391 1
- roznica 0.364074649791473 1
- roznica 0.364280289485751 1
- roznica 0.364491553302583 1
- roznica 0.364708340788203 1
- roznica 0.364930542745245 1
- roznica 0.365158040987415 1
- roznica 0.365390708184189 1
- roznica 0.365628407791203 1
- roznica 0.365870994087229 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 VAL 20 LYS 59
- 54 VAL 20 ARG 60
- 55 THR 23 ILE 25
- 56 ALA 26 ASN 28
- 57 LYS 27 THR 29
- 58 THR 30 PRO 32
- 59 ILE 31 ILE 91
- 60 ILE 31 ASP 92
- 61 PRO 32 ASP 90
- 62 PRO 32 ILE 91
- 63 THR 33 PHE 89
- 64 THR 33 ASP 90
- 65 LYS 34 THR 88
- 66 LYS 34 PHE 89
- 67 HIS 35 VAL 87
- 68 HIS 35 THR 88
- 69 SER 36 GLU 86
- 70 SER 36 VAL 87
- 71 GLN 37 GLU 86
- 72 VAL 38 GLN 84
- 73 VAL 38 ASN 218
- 74 PHE 39 PRO 83
- 75 PHE 39 GLN 84
- 76 PHE 39 ASN 218
- 77 PHE 39 ARG 219
- 78 PHE 39 LEU 220
- 79 SER 40 ARG 80
- 80 SER 40 GLY 81
- 81 SER 40 MET 82
- 82 SER 40 PRO 83
- 83 SER 40 ARG 219
- 84 SER 40 LEU 220
- 85 THR 41 GLU 43
- 86 THR 41 ARG 80
- 87 THR 41 LEU 220
- 88 THR 41 LEU 221
- 89 ALA 42 ARG 80
- 90 GLU 43 ASN 45
- 91 GLU 43 PRO 79
- 92 ASP 44 GLN 46
- 93 ASP 44 PRO 77
- 94 ASP 44 ALA 78
- 95 ASP 44 PRO 79
- 96 ASN 45 SER 47
- 97 ASN 45 PRO 77
- 98 GLN 46 ALA 48
- 99 SER 47 ASP 73
-100 SER 47 GLY 74
-101 ALA 48 ASN 71
-102 ALA 48 LEU 72
-103 ALA 48 ASP 73
-104 ALA 48 THR 223
-105 VAL 49 PHE 70
-106 VAL 49 ASN 71
-107 VAL 49 LEU 222
-108 VAL 49 THR 223
-109 SER 50 GLN 69
-110 SER 50 PHE 70
-111 SER 50 ASN 71
-112 ILE 51 GLY 68
-113 ILE 51 GLN 69
-114 ILE 51 PHE 70
-115 HIS 52 SER 66
-116 HIS 52 LEU 67
-117 HIS 52 GLY 68
-118 HIS 52 GLN 69
-119 VAL 53 LYS 65
-120 VAL 53 SER 66
-121 VAL 53 LEU 67
-122 LEU 54 ASN 64
-123 LEU 54 LYS 65
-124 LEU 54 SER 66
-125 GLN 55 ASN 64
-126 GLY 56 ARG 58
-127 GLU 57 LYS 59
-128 ARG 58 ARG 60
-129 LYS 59 ALA 61
-130 ARG 60 ALA 62
-131 ARG 60 ASP 63
-132 ALA 61 ASP 63
-133 ALA 62 ASN 64
-134 LYS 65 LEU 67
-135 SER 66 GLY 68
-136 ILE 75 PRO 77
-137 ALA 78 ARG 80
-138 PRO 79 GLY 81
-139 ARG 80 MET 82
-140 GLY 81 PRO 83
-141 ILE 85 ALA 101
-142 ILE 85 LYS 102
-143 GLU 86 SER 100
-144 GLU 86 ALA 101
-145 VAL 87 VAL 99
-146 VAL 87 SER 100
-147 THR 88 HIS 98
-148 THR 88 VAL 99
-149 PHE 89 LEU 97
-150 PHE 89 HIS 98
-151 ASP 90 ILE 96
-152 ASP 90 LEU 97
-153 ILE 91 ALA 93
-154 ILE 91 ASP 94
-155 ILE 91 GLY 95
-156 ILE 91 ILE 96
-157 ILE 91 LEU 97
-158 ASP 92 ASP 94
-159 ASP 92 GLY 95
-160 ALA 93 GLY 95
-161 GLY 95 LYS 115
-162 ILE 96 THR 113
-163 ILE 96 ILE 114
-164 ILE 96 LYS 115
-165 LEU 97 ILE 112
-166 LEU 97 THR 113
-167 HIS 98 LYS 111
-168 HIS 98 ILE 112
-169 HIS 98 THR 113
-170 VAL 99 GLN 110
-171 VAL 99 LYS 111
-172 SER 100 GLU 109
-173 SER 100 GLN 110
-174 ALA 101 LYS 108
-175 ALA 101 GLU 109
-176 LYS 102 LYS 104
-177 LYS 102 SER 106
-178 LYS 102 GLY 107
-179 LYS 102 LYS 108
-180 ASP 103 ASN 105
-181 ASP 103 SER 106
-182 LYS 104 SER 106
-183 ASN 105 GLY 107
-184 ILE 114 ALA 116
-185 LYS 115 SER 117
-186 ALA 116 SER 118
-187 LEU 120 GLU 122
-188 LEU 120 ASP 123
-189 LEU 120 GLU 124
-190 ASN 121 ASP 123
-191 ASN 121 GLU 124
-192 ASN 121 ILE 125
-193 GLU 122 GLU 124
-194 GLU 122 ILE 125
-195 GLU 122 GLN 126
-196 ASP 123 ILE 125
-197 ASP 123 GLN 126
-198 ASP 123 LYS 127
-199 GLU 124 GLN 126
-200 GLU 124 LYS 127
-201 ILE 125 LYS 127
-202 ILE 125 MET 128
-203 GLN 126 MET 128
-204 GLN 126 VAL 129
-205 GLN 126 ARG 130
-206 LYS 127 VAL 129
-207 LYS 127 ARG 130
-208 LYS 127 ASP 131
-209 MET 128 ARG 130
-210 MET 128 ASP 131
-211 VAL 129 ASP 131
-212 VAL 129 ALA 132
-213 ARG 130 ALA 132
-214 ARG 130 GLU 133
-215 ASP 131 GLU 133
-216 ASP 131 ALA 134
-217 ASP 131 ASN 135
-218 ALA 132 ALA 134
-219 ALA 132 ASN 135
-220 GLU 133 ASN 135
-221 ALA 134 ALA 136
-222 ASN 135 GLU 137
-223 ASN 135 ALA 138
-224 ASN 135 ASP 139
-225 ALA 136 ALA 138
-226 ALA 136 ASP 139
-227 GLU 137 ASP 139
-228 GLU 137 ARG 140
-229 ALA 138 ARG 140
-230 ALA 138 LYS 141
-231 ALA 138 PHE 142
-232 ASP 139 LYS 141
-233 ASP 139 PHE 142
-234 ASP 139 GLU 143
-235 ARG 140 PHE 142
-236 ARG 140 GLU 143
-237 LYS 141 GLU 143
-238 LYS 141 GLU 144
-239 PHE 142 GLU 144
-240 PHE 142 LEU 145
-241 GLU 143 LEU 145
-242 GLU 143 VAL 146
-243 GLU 144 VAL 146
-244 GLU 144 GLN 147
-245 LEU 145 GLN 147
-246 LEU 145 THR 148
-247 LEU 145 ARG 149
-248 VAL 146 THR 148
-249 VAL 146 ARG 149
-250 VAL 146 ASN 150
-251 GLN 147 ARG 149
-252 GLN 147 ASN 150
-253 THR 148 ASN 150
-254 THR 148 GLN 151
-255 ARG 149 GLN 151
-256 ARG 149 GLY 152
-257 ASN 150 GLY 152
-258 ASN 150 ASP 153
-259 GLN 151 ASP 153
-260 GLN 151 HIS 154
-261 GLN 151 LEU 155
-262 GLY 152 HIS 154
-263 GLY 152 LEU 155
-264 GLY 152 LEU 156
-265 ASP 153 LEU 155
-266 ASP 153 LEU 156
-267 ASP 153 HIS 157
-268 HIS 154 LEU 156
-269 HIS 154 HIS 157
-270 HIS 154 SER 158
-271 LEU 155 HIS 157
-272 LEU 155 SER 158
-273 LEU 155 THR 159
-274 LEU 156 SER 158
-275 LEU 156 THR 159
-276 HIS 157 THR 159
-277 HIS 157 ARG 160
-278 SER 158 ARG 160
-279 SER 158 LYS 161
-280 SER 158 GLN 162
-281 THR 159 LYS 161
-282 THR 159 GLN 162
-283 ARG 160 GLN 162
-284 ARG 160 VAL 163
-285 LYS 161 VAL 163
-286 LYS 161 GLU 164
-287 GLN 162 GLU 164
-288 GLN 162 GLU 165
-289 VAL 163 GLU 165
-290 VAL 163 ALA 166
-291 GLU 164 ALA 166
-292 GLU 165 GLY 167
-293 ALA 166 ASP 168
-294 ALA 166 LYS 169
-295 GLY 167 LYS 169
-296 ASP 168 LEU 170
-297 LEU 170 ALA 172
-298 LEU 170 ASP 174
-299 PRO 171 ASP 173
-300 PRO 171 ASP 174
-301 PRO 171 LYS 175
-302 ALA 172 ASP 174
-303 ALA 172 LYS 175
-304 ASP 173 LYS 175
-305 ASP 173 THR 176
-306 ASP 174 THR 176
-307 ASP 174 ALA 177
-308 LYS 175 ALA 177
-309 LYS 175 ILE 178
-310 THR 176 ILE 178
-311 THR 176 GLU 179
-312 ALA 177 GLU 179
-313 ALA 177 SER 180
-314 ALA 177 ALA 181
-315 ILE 178 SER 180
-316 ILE 178 ALA 181
-317 ILE 178 LEU 182
-318 GLU 179 ALA 181
-319 GLU 179 LEU 182
-320 SER 180 LEU 182
-321 SER 180 THR 183
-322 ALA 181 THR 183
-323 ALA 181 ALA 184
-324 LEU 182 ALA 184
-325 LEU 182 LEU 185
-326 THR 183 LEU 185
-327 THR 183 GLU 186
-328 THR 183 THR 187
-329 ALA 184 GLU 186
-330 ALA 184 THR 187
-331 ALA 184 ALA 188
-332 LEU 185 THR 187
-333 LEU 185 ALA 188
-334 GLU 186 ALA 188
-335 GLU 186 LEU 189
-336 THR 187 LEU 189
-337 THR 187 LYS 190
-338 ALA 188 LYS 190
-339 LEU 189 GLY 191
-340 GLY 191 ASP 193
-341 GLU 192 LYS 194
-342 ASP 193 ALA 195
-343 ASP 193 ALA 196
-344 LYS 194 ALA 196
-345 LYS 194 ILE 197
-346 LYS 194 GLU 198
-347 ALA 195 ILE 197
-348 ALA 195 GLU 198
-349 ALA 195 ALA 199
-350 ALA 196 GLU 198
-351 ALA 196 ALA 199
-352 ALA 196 LYS 200
-353 ILE 197 ALA 199
-354 ILE 197 LYS 200
-355 ILE 197 MET 201
-356 GLU 198 LYS 200
-357 GLU 198 MET 201
-358 ALA 199 MET 201
-359 ALA 199 GLN 202
-360 LYS 200 GLN 202
-361 LYS 200 GLU 203
-362 MET 201 GLU 203
-363 MET 201 LEU 204
-364 MET 201 ALA 205
-365 GLN 202 LEU 204
-366 GLN 202 ALA 205
-367 GLN 202 GLN 206
-368 GLU 203 ALA 205
-369 GLU 203 GLN 206
-370 LEU 204 GLN 206
-371 LEU 204 VAL 207
-372 ALA 205 VAL 207
-373 ALA 205 SER 208
-374 GLN 206 SER 208
-375 VAL 207 GLN 209
-376 SER 208 LYS 210
-377 SER 208 LEU 211
-378 GLN 209 LEU 211
-379 GLN 209 MET 212
-380 LYS 210 MET 212
-381 LYS 210 GLU 213
-382 LYS 210 ILE 214
-383 LEU 211 GLU 213
-384 LEU 211 ILE 214
-385 LEU 211 ALA 215
-386 MET 212 ILE 214
-387 MET 212 ALA 215
-388 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -211.729454353510
- VDW energy between peptide-group centers: -392.941765122749
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.42816
- 2 VAL 7 ASN 28 -0.56194
- 3 VAL 7 THR 29 -0.55520
- 4 PRO 9 LYS 27 -0.37281
- 5 LEU 10 ALA 26 -0.39735
- 6 LEU 10 GLN 55 -0.50117
- 7 LEU 10 GLY 56 -0.31117
- 8 SER 11 ILE 25 -0.74052
- 9 SER 11 GLN 55 -0.83313
- 10 LEU 12 THR 23 -0.48331
- 11 LEU 12 LEU 24 -0.40788
- 12 LEU 12 LEU 54 -0.65262
- 13 GLY 13 MET 21 -0.35057
- 14 GLY 13 THR 22 -0.44221
- 15 GLY 13 VAL 53 -0.57146
- 16 ILE 14 MET 21 -0.44193
- 17 GLU 15 GLY 19 -0.45001
- 18 GLU 15 VAL 20 -0.90967
- 19 THR 16 GLY 18 -1.17211
- 20 GLY 19 ARG 60 -0.64161
- 21 VAL 20 LYS 59 -0.41906
- 22 VAL 20 ARG 60 -0.54952
- 23 ALA 26 ASN 28 -0.50698
- 24 PRO 32 ILE 91 -0.35482
- 25 THR 33 ASP 90 -0.47460
- 26 LYS 34 THR 88 -0.31921
- 27 LYS 34 PHE 89 -0.49170
- 28 HIS 35 THR 88 -0.45337
- 29 SER 36 VAL 87 -0.37526
- 30 PHE 39 ARG 219 -0.68602
- 31 SER 40 LEU 220 -0.34531
- 32 THR 41 ARG 80 -0.30722
- 33 THR 41 LEU 220 -0.31329
- 34 GLU 43 ASN 45 -0.78419
- 35 GLU 43 PRO 79 -0.46734
- 36 SER 47 ASP 73 -0.33969
- 37 SER 47 GLY 74 -0.33482
- 38 ALA 48 LEU 72 -0.49238
- 39 VAL 49 ASN 71 -0.30189
- 40 VAL 49 THR 223 -0.74550
- 41 SER 50 PHE 70 -0.85319
- 42 ILE 51 GLN 69 -1.06513
- 43 HIS 52 GLY 68 -0.58422
- 44 VAL 53 SER 66 -0.83541
- 45 LEU 54 ASN 64 -0.32657
- 46 LEU 54 LYS 65 -0.54323
- 47 GLN 55 ASN 64 -0.30325
- 48 ARG 60 ALA 62 -0.87945
- 49 ALA 61 ASP 63 -0.93435
- 50 ILE 85 ALA 101 -0.41065
- 51 GLU 86 ALA 101 -0.32240
- 52 PHE 89 HIS 98 -0.39653
- 53 ASP 90 LEU 97 -0.59722
- 54 ILE 91 GLY 95 -0.43317
- 55 ILE 91 ILE 96 -0.45015
- 56 ASP 92 ASP 94 -0.78453
- 57 GLY 95 LYS 115 -0.31728
- 58 ILE 96 ILE 114 -0.35475
- 59 LEU 97 THR 113 -0.59894
- 60 HIS 98 ILE 112 -0.62411
- 61 VAL 99 LYS 111 -0.50100
- 62 SER 100 GLU 109 -0.34449
- 63 SER 100 GLN 110 -0.54187
- 64 ALA 101 LYS 108 -0.30211
- 65 LYS 102 GLY 107 -0.44597
- 66 ASP 103 ASN 105 -0.73957
- 67 LYS 115 SER 117 -0.93129
- 68 LEU 120 GLU 124 -0.43761
- 69 ASN 121 ASP 123 -1.04094
- 70 ASN 121 GLU 124 -0.57440
- 71 GLU 122 GLU 124 -1.38486
- 72 GLU 122 ILE 125 -0.59880
- 73 ASP 123 ILE 125 -1.27266
- 74 ASP 123 GLN 126 -0.59261
- 75 GLU 124 GLN 126 -1.63330
- 76 GLU 124 LYS 127 -0.68443
- 77 ILE 125 LYS 127 -1.29809
- 78 ILE 125 MET 128 -0.38079
- 79 GLN 126 MET 128 -1.12694
- 80 GLN 126 VAL 129 -0.60094
- 81 LYS 127 VAL 129 -1.47781
- 82 LYS 127 ARG 130 -0.48754
- 83 MET 128 ARG 130 -0.78111
- 84 MET 128 ASP 131 -0.42611
- 85 VAL 129 ASP 131 -1.06479
- 86 VAL 129 ALA 132 -0.30909
- 87 ARG 130 ALA 132 -0.63252
- 88 ARG 130 GLU 133 -0.32748
- 89 ASP 131 GLU 133 -1.45361
- 90 ASP 131 ALA 134 -0.45551
- 91 ALA 132 ALA 134 -0.90769
- 92 ALA 132 ASN 135 -0.51415
- 93 GLU 133 ASN 135 -1.17619
- 94 ASN 135 GLU 137 -1.44511
- 95 ASN 135 ALA 138 -0.57037
- 96 ALA 136 ALA 138 -1.05526
- 97 ALA 136 ASP 139 -0.48119
- 98 GLU 137 ASP 139 -1.42373
- 99 GLU 137 ARG 140 -0.49151
-100 ALA 138 ARG 140 -1.12279
-101 ALA 138 LYS 141 -0.54950
-102 ASP 139 LYS 141 -1.23740
-103 ASP 139 PHE 142 -0.49479
-104 ARG 140 PHE 142 -0.89207
-105 ARG 140 GLU 143 -0.56626
-106 LYS 141 GLU 143 -1.63471
-107 LYS 141 GLU 144 -0.41730
-108 PHE 142 GLU 144 -0.79319
-109 PHE 142 LEU 145 -0.35434
-110 GLU 143 LEU 145 -1.34795
-111 GLU 143 VAL 146 -0.38257
-112 GLU 144 VAL 146 -0.76233
-113 GLU 144 GLN 147 -0.35771
-114 LEU 145 GLN 147 -1.08946
-115 LEU 145 THR 148 -0.41043
-116 VAL 146 THR 148 -0.73424
-117 VAL 146 ARG 149 -0.44780
-118 GLN 147 ARG 149 -1.19037
-119 GLN 147 ASN 150 -0.41714
-120 THR 148 ASN 150 -0.84983
-121 THR 148 GLN 151 -0.31395
-122 ARG 149 GLN 151 -1.31672
-123 ARG 149 GLY 152 -0.44098
-124 ASN 150 GLY 152 -1.02309
-125 ASN 150 ASP 153 -0.37612
-126 GLN 151 ASP 153 -1.15597
-127 GLN 151 HIS 154 -0.60049
-128 GLY 152 HIS 154 -1.77408
-129 GLY 152 LEU 155 -0.84624
-130 ASP 153 LEU 155 -1.39650
-131 ASP 153 LEU 156 -0.63235
-132 HIS 154 LEU 156 -1.13072
-133 HIS 154 HIS 157 -0.58591
-134 LEU 155 HIS 157 -1.06297
-135 LEU 155 SER 158 -0.48813
-136 LEU 156 SER 158 -0.87946
-137 LEU 156 THR 159 -0.47257
-138 HIS 157 THR 159 -0.94964
-139 SER 158 ARG 160 -0.60783
-140 SER 158 LYS 161 -0.42704
-141 THR 159 LYS 161 -1.36571
-142 THR 159 GLN 162 -0.37010
-143 ARG 160 GLN 162 -0.59197
-144 LYS 161 VAL 163 -1.18791
-145 LYS 161 GLU 164 -0.45020
-146 GLN 162 GLU 164 -1.00672
-147 GLN 162 GLU 165 -0.40188
-148 VAL 163 GLU 165 -1.28498
-149 VAL 163 ALA 166 -0.42900
-150 GLU 164 ALA 166 -1.09516
-151 ALA 166 ASP 168 -0.89570
-152 ALA 166 LYS 169 -0.44809
-153 GLY 167 LYS 169 -0.67749
-154 PRO 171 ASP 173 -1.26432
-155 PRO 171 ASP 174 -0.64956
-156 ALA 172 ASP 174 -1.29997
-157 ALA 172 LYS 175 -0.47144
-158 ASP 173 LYS 175 -0.88783
-159 ASP 173 THR 176 -0.30017
-160 ASP 174 THR 176 -0.85088
-161 ASP 174 ALA 177 -0.34584
-162 LYS 175 ALA 177 -0.93757
-163 LYS 175 ILE 178 -0.42709
-164 THR 176 ILE 178 -0.97201
-165 THR 176 GLU 179 -0.37361
-166 ALA 177 GLU 179 -0.96691
-167 ALA 177 SER 180 -0.48432
-168 ILE 178 SER 180 -1.31479
-169 ILE 178 ALA 181 -0.61731
-170 GLU 179 ALA 181 -1.17098
-171 GLU 179 LEU 182 -0.46422
-172 SER 180 LEU 182 -1.07408
-173 SER 180 THR 183 -0.42812
-174 ALA 181 THR 183 -1.06041
-175 ALA 181 ALA 184 -0.47583
-176 LEU 182 ALA 184 -1.12574
-177 LEU 182 LEU 185 -0.47469
-178 THR 183 LEU 185 -1.10723
-179 THR 183 GLU 186 -0.44330
-180 ALA 184 GLU 186 -1.15130
-181 ALA 184 THR 187 -0.64780
-182 LEU 185 THR 187 -1.48655
-183 LEU 185 ALA 188 -0.64515
-184 GLU 186 ALA 188 -1.20970
-185 GLU 186 LEU 189 -0.38366
-186 THR 187 LEU 189 -1.00771
-187 ALA 188 LYS 190 -0.67028
-188 ASP 193 ALA 195 -0.99569
-189 ASP 193 ALA 196 -0.40499
-190 LYS 194 ALA 196 -1.23338
-191 LYS 194 ILE 197 -0.60943
-192 ALA 195 ILE 197 -1.30811
-193 ALA 195 GLU 198 -0.79154
-194 ALA 196 GLU 198 -1.37282
-195 ALA 196 ALA 199 -0.53693
-196 ILE 197 ALA 199 -0.99748
-197 ILE 197 LYS 200 -0.54043
-198 GLU 198 LYS 200 -1.27023
-199 GLU 198 MET 201 -0.40039
-200 ALA 199 MET 201 -0.82827
-201 ALA 199 GLN 202 -0.37235
-202 LYS 200 GLN 202 -1.37378
-203 LYS 200 GLU 203 -0.49957
-204 MET 201 GLU 203 -1.22076
-205 MET 201 LEU 204 -0.58109
-206 GLN 202 LEU 204 -1.67554
-207 GLN 202 ALA 205 -0.85786
-208 GLU 203 ALA 205 -1.45578
-209 GLU 203 GLN 206 -0.39500
-210 LEU 204 GLN 206 -0.89672
-211 LEU 204 VAL 207 -0.34727
-212 ALA 205 VAL 207 -0.65430
-213 SER 208 LYS 210 -0.96027
-214 SER 208 LEU 211 -0.44005
-215 GLN 209 LEU 211 -0.99678
-216 GLN 209 MET 212 -0.41011
-217 LYS 210 MET 212 -1.23963
-218 LYS 210 GLU 213 -0.53366
-219 LEU 211 GLU 213 -1.34403
-220 LEU 211 ILE 214 -0.76514
-221 MET 212 ILE 214 -1.36762
-222 MET 212 ALA 215 -0.58326
-223 GLU 213 ALA 215 -0.95445
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.42816
- 2 VAL 7 ASN 28 -0.56194
- 3 PRO 9 LYS 27 -0.37281
- 4 LEU 10 ALA 26 -0.39735
- 5 LEU 10 GLY 56 -0.31117
- 6 SER 11 ILE 25 -0.74052
- 7 SER 11 GLN 55 -0.83313
- 8 LEU 12 THR 23 -0.48331
- 9 LEU 12 LEU 54 -0.65262
- 10 GLY 13 THR 22 -0.44221
- 11 GLY 13 VAL 53 -0.57146
- 12 ILE 14 MET 21 -0.44193
- 13 GLU 15 VAL 20 -0.90967
- 14 THR 16 GLY 18 -1.17211
- 15 GLY 19 ARG 60 -0.64161
- 16 VAL 20 LYS 59 -0.41906
- 17 ALA 26 ASN 28 -0.50698
- 18 PRO 32 ILE 91 -0.35482
- 19 THR 33 ASP 90 -0.47460
- 20 LYS 34 PHE 89 -0.49170
- 21 HIS 35 THR 88 -0.45337
- 22 SER 36 VAL 87 -0.37526
- 23 PHE 39 ARG 219 -0.68602
- 24 SER 40 LEU 220 -0.34531
- 25 THR 41 ARG 80 -0.30722
- 26 GLU 43 ASN 45 -0.78419
- 27 GLU 43 PRO 79 -0.46734
- 28 SER 47 ASP 73 -0.33969
- 29 ALA 48 LEU 72 -0.49238
- 30 VAL 49 ASN 71 -0.30189
- 31 VAL 49 THR 223 -0.74550
- 32 SER 50 PHE 70 -0.85319
- 33 ILE 51 GLN 69 -1.06513
- 34 HIS 52 GLY 68 -0.58422
- 35 VAL 53 SER 66 -0.83541
- 36 LEU 54 LYS 65 -0.54323
- 37 GLN 55 ASN 64 -0.30325
- 38 ARG 60 ALA 62 -0.87945
- 39 ALA 61 ASP 63 -0.93435
- 40 ILE 85 ALA 101 -0.41065
- 41 PHE 89 HIS 98 -0.39653
- 42 ASP 90 LEU 97 -0.59722
- 43 ILE 91 ILE 96 -0.45015
- 44 ASP 92 ASP 94 -0.78453
- 45 GLY 95 LYS 115 -0.31728
- 46 ILE 96 ILE 114 -0.35475
- 47 LEU 97 THR 113 -0.59894
- 48 HIS 98 ILE 112 -0.62411
- 49 VAL 99 LYS 111 -0.50100
- 50 SER 100 GLN 110 -0.54187
- 51 ALA 101 LYS 108 -0.30211
- 52 LYS 102 GLY 107 -0.44597
- 53 ASP 103 ASN 105 -0.73957
- 54 LYS 115 SER 117 -0.93129
- 55 LEU 120 GLU 124 -0.43761
- 56 ASN 121 ASP 123 -1.04094
- 57 ASN 121 GLU 124 -0.57440
- 58 GLU 122 GLU 124 -1.38486
- 59 GLU 122 ILE 125 -0.59880
- 60 ASP 123 ILE 125 -1.27266
- 61 ASP 123 GLN 126 -0.59261
- 62 GLU 124 GLN 126 -1.63330
- 63 GLU 124 LYS 127 -0.68443
- 64 ILE 125 LYS 127 -1.29809
- 65 ILE 125 MET 128 -0.38079
- 66 GLN 126 MET 128 -1.12694
- 67 GLN 126 VAL 129 -0.60094
- 68 LYS 127 VAL 129 -1.47781
- 69 LYS 127 ARG 130 -0.48754
- 70 MET 128 ARG 130 -0.78111
- 71 MET 128 ASP 131 -0.42611
- 72 VAL 129 ASP 131 -1.06479
- 73 VAL 129 ALA 132 -0.30909
- 74 ARG 130 ALA 132 -0.63252
- 75 ARG 130 GLU 133 -0.32748
- 76 ASP 131 GLU 133 -1.45361
- 77 ASP 131 ALA 134 -0.45551
- 78 ALA 132 ALA 134 -0.90769
- 79 ALA 132 ASN 135 -0.51415
- 80 GLU 133 ASN 135 -1.17619
- 81 ASN 135 GLU 137 -1.44511
- 82 ASN 135 ALA 138 -0.57037
- 83 ALA 136 ALA 138 -1.05526
- 84 ALA 136 ASP 139 -0.48119
- 85 GLU 137 ASP 139 -1.42373
- 86 GLU 137 ARG 140 -0.49151
- 87 ALA 138 ARG 140 -1.12279
- 88 ALA 138 LYS 141 -0.54950
- 89 ASP 139 LYS 141 -1.23740
- 90 ASP 139 PHE 142 -0.49479
- 91 ARG 140 PHE 142 -0.89207
- 92 ARG 140 GLU 143 -0.56626
- 93 LYS 141 GLU 143 -1.63471
- 94 LYS 141 GLU 144 -0.41730
- 95 PHE 142 GLU 144 -0.79319
- 96 PHE 142 LEU 145 -0.35434
- 97 GLU 143 LEU 145 -1.34795
- 98 GLU 143 VAL 146 -0.38257
- 99 GLU 144 VAL 146 -0.76233
-100 GLU 144 GLN 147 -0.35771
-101 LEU 145 GLN 147 -1.08946
-102 LEU 145 THR 148 -0.41043
-103 VAL 146 THR 148 -0.73424
-104 VAL 146 ARG 149 -0.44780
-105 GLN 147 ARG 149 -1.19037
-106 GLN 147 ASN 150 -0.41714
-107 THR 148 ASN 150 -0.84983
-108 THR 148 GLN 151 -0.31395
-109 ARG 149 GLN 151 -1.31672
-110 ARG 149 GLY 152 -0.44098
-111 ASN 150 GLY 152 -1.02309
-112 ASN 150 ASP 153 -0.37612
-113 GLN 151 ASP 153 -1.15597
-114 GLN 151 HIS 154 -0.60049
-115 GLY 152 HIS 154 -1.77408
-116 GLY 152 LEU 155 -0.84624
-117 ASP 153 LEU 155 -1.39650
-118 ASP 153 LEU 156 -0.63235
-119 HIS 154 LEU 156 -1.13072
-120 HIS 154 HIS 157 -0.58591
-121 LEU 155 HIS 157 -1.06297
-122 LEU 155 SER 158 -0.48813
-123 LEU 156 SER 158 -0.87946
-124 LEU 156 THR 159 -0.47257
-125 HIS 157 THR 159 -0.94964
-126 SER 158 ARG 160 -0.60783
-127 SER 158 LYS 161 -0.42704
-128 THR 159 LYS 161 -1.36571
-129 THR 159 GLN 162 -0.37010
-130 ARG 160 GLN 162 -0.59197
-131 LYS 161 VAL 163 -1.18791
-132 LYS 161 GLU 164 -0.45020
-133 GLN 162 GLU 164 -1.00672
-134 GLN 162 GLU 165 -0.40188
-135 VAL 163 GLU 165 -1.28498
-136 VAL 163 ALA 166 -0.42900
-137 GLU 164 ALA 166 -1.09516
-138 ALA 166 ASP 168 -0.89570
-139 ALA 166 LYS 169 -0.44809
-140 GLY 167 LYS 169 -0.67749
-141 PRO 171 ASP 173 -1.26432
-142 PRO 171 ASP 174 -0.64956
-143 ALA 172 ASP 174 -1.29997
-144 ALA 172 LYS 175 -0.47144
-145 ASP 173 LYS 175 -0.88783
-146 ASP 173 THR 176 -0.30017
-147 ASP 174 THR 176 -0.85088
-148 ASP 174 ALA 177 -0.34584
-149 LYS 175 ALA 177 -0.93757
-150 LYS 175 ILE 178 -0.42709
-151 THR 176 ILE 178 -0.97201
-152 THR 176 GLU 179 -0.37361
-153 ALA 177 GLU 179 -0.96691
-154 ALA 177 SER 180 -0.48432
-155 ILE 178 SER 180 -1.31479
-156 ILE 178 ALA 181 -0.61731
-157 GLU 179 ALA 181 -1.17098
-158 GLU 179 LEU 182 -0.46422
-159 SER 180 LEU 182 -1.07408
-160 SER 180 THR 183 -0.42812
-161 ALA 181 THR 183 -1.06041
-162 ALA 181 ALA 184 -0.47583
-163 LEU 182 ALA 184 -1.12574
-164 LEU 182 LEU 185 -0.47469
-165 THR 183 LEU 185 -1.10723
-166 THR 183 GLU 186 -0.44330
-167 ALA 184 GLU 186 -1.15130
-168 ALA 184 THR 187 -0.64780
-169 LEU 185 THR 187 -1.48655
-170 LEU 185 ALA 188 -0.64515
-171 GLU 186 ALA 188 -1.20970
-172 GLU 186 LEU 189 -0.38366
-173 THR 187 LEU 189 -1.00771
-174 ALA 188 LYS 190 -0.67028
-175 ASP 193 ALA 195 -0.99569
-176 ASP 193 ALA 196 -0.40499
-177 LYS 194 ALA 196 -1.23338
-178 LYS 194 ILE 197 -0.60943
-179 ALA 195 ILE 197 -1.30811
-180 ALA 195 GLU 198 -0.79154
-181 ALA 196 GLU 198 -1.37282
-182 ALA 196 ALA 199 -0.53693
-183 ILE 197 ALA 199 -0.99748
-184 ILE 197 LYS 200 -0.54043
-185 GLU 198 LYS 200 -1.27023
-186 GLU 198 MET 201 -0.40039
-187 ALA 199 MET 201 -0.82827
-188 ALA 199 GLN 202 -0.37235
-189 LYS 200 GLN 202 -1.37378
-190 LYS 200 GLU 203 -0.49957
-191 MET 201 GLU 203 -1.22076
-192 MET 201 LEU 204 -0.58109
-193 GLN 202 LEU 204 -1.67554
-194 GLN 202 ALA 205 -0.85786
-195 GLU 203 ALA 205 -1.45578
-196 GLU 203 GLN 206 -0.39500
-197 LEU 204 GLN 206 -0.89672
-198 LEU 204 VAL 207 -0.34727
-199 ALA 205 VAL 207 -0.65430
-200 SER 208 LYS 210 -0.96027
-201 SER 208 LEU 211 -0.44005
-202 GLN 209 LEU 211 -0.99678
-203 GLN 209 MET 212 -0.41011
-204 LYS 210 MET 212 -1.23963
-205 LYS 210 GLU 213 -0.53366
-206 LEU 211 GLU 213 -1.34403
-207 LEU 211 ILE 214 -0.76514
-208 MET 212 ILE 214 -1.36762
-209 MET 212 ALA 215 -0.58326
-210 GLU 213 ALA 215 -0.95445
-Helix 1 121 135
-Helix 2 136 160
-Helix 3 171 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 46 52 73 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 88 91 98 95
-antiparallel beta 8 94 100 115 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 47 53 74 68
- beta 53 56 67 64
- beta 89 92 99 96
- beta 95 101 116 110
- helix 122 136
- helix 137 161
- helix 172 191
- helix 194 209
- helix 210 216
- roznica 0.366118393793884 1
- roznica 0.366370361447628 1
- roznica 0.366626724750300 1
- roznica 0.366887303186626 1
- roznica 0.367151908439678 1
- roznica 0.367420344875902 1
- roznica 0.367692410069800 1
- roznica 0.367967895379016 1
- roznica 0.368246586537961 1
- roznica 0.368528264273509 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 VAL 20 LYS 59
- 54 VAL 20 ARG 60
- 55 THR 23 ILE 25
- 56 ALA 26 ASN 28
- 57 LYS 27 THR 29
- 58 THR 30 PRO 32
- 59 ILE 31 ILE 91
- 60 ILE 31 ASP 92
- 61 PRO 32 ASP 90
- 62 PRO 32 ILE 91
- 63 THR 33 PHE 89
- 64 THR 33 ASP 90
- 65 LYS 34 THR 88
- 66 LYS 34 PHE 89
- 67 HIS 35 VAL 87
- 68 HIS 35 THR 88
- 69 SER 36 GLU 86
- 70 SER 36 VAL 87
- 71 GLN 37 GLU 86
- 72 VAL 38 GLN 84
- 73 VAL 38 ASN 218
- 74 PHE 39 PRO 83
- 75 PHE 39 GLN 84
- 76 PHE 39 ASN 218
- 77 PHE 39 ARG 219
- 78 PHE 39 LEU 220
- 79 SER 40 ARG 80
- 80 SER 40 GLY 81
- 81 SER 40 MET 82
- 82 SER 40 PRO 83
- 83 SER 40 ARG 219
- 84 SER 40 LEU 220
- 85 THR 41 GLU 43
- 86 THR 41 ARG 80
- 87 THR 41 LEU 220
- 88 THR 41 LEU 221
- 89 ALA 42 ARG 80
- 90 GLU 43 ASN 45
- 91 GLU 43 PRO 79
- 92 ASP 44 GLN 46
- 93 ASP 44 PRO 77
- 94 ASP 44 ALA 78
- 95 ASP 44 PRO 79
- 96 ASN 45 SER 47
- 97 ASN 45 PRO 77
- 98 GLN 46 ALA 48
- 99 SER 47 ASP 73
-100 SER 47 GLY 74
-101 ALA 48 ASN 71
-102 ALA 48 LEU 72
-103 ALA 48 ASP 73
-104 ALA 48 THR 223
-105 VAL 49 PHE 70
-106 VAL 49 ASN 71
-107 VAL 49 LEU 222
-108 VAL 49 THR 223
-109 SER 50 GLN 69
-110 SER 50 PHE 70
-111 SER 50 ASN 71
-112 ILE 51 GLY 68
-113 ILE 51 GLN 69
-114 ILE 51 PHE 70
-115 HIS 52 SER 66
-116 HIS 52 LEU 67
-117 HIS 52 GLY 68
-118 HIS 52 GLN 69
-119 VAL 53 LYS 65
-120 VAL 53 SER 66
-121 VAL 53 LEU 67
-122 LEU 54 ASN 64
-123 LEU 54 LYS 65
-124 LEU 54 SER 66
-125 GLN 55 ASN 64
-126 GLY 56 ARG 58
-127 GLU 57 LYS 59
-128 ARG 58 ARG 60
-129 LYS 59 ALA 61
-130 ARG 60 ALA 62
-131 ARG 60 ASP 63
-132 ALA 61 ASP 63
-133 ALA 62 ASN 64
-134 LYS 65 LEU 67
-135 SER 66 GLY 68
-136 ILE 75 PRO 77
-137 ALA 78 ARG 80
-138 PRO 79 GLY 81
-139 ARG 80 MET 82
-140 GLY 81 PRO 83
-141 ILE 85 ALA 101
-142 ILE 85 LYS 102
-143 GLU 86 SER 100
-144 GLU 86 ALA 101
-145 VAL 87 VAL 99
-146 VAL 87 SER 100
-147 THR 88 HIS 98
-148 THR 88 VAL 99
-149 PHE 89 LEU 97
-150 PHE 89 HIS 98
-151 ASP 90 ILE 96
-152 ASP 90 LEU 97
-153 ILE 91 ALA 93
-154 ILE 91 ASP 94
-155 ILE 91 GLY 95
-156 ILE 91 ILE 96
-157 ILE 91 LEU 97
-158 ASP 92 ASP 94
-159 ASP 92 GLY 95
-160 ALA 93 GLY 95
-161 GLY 95 LYS 115
-162 ILE 96 THR 113
-163 ILE 96 ILE 114
-164 ILE 96 LYS 115
-165 LEU 97 ILE 112
-166 LEU 97 THR 113
-167 HIS 98 LYS 111
-168 HIS 98 ILE 112
-169 HIS 98 THR 113
-170 VAL 99 GLN 110
-171 VAL 99 LYS 111
-172 SER 100 GLU 109
-173 SER 100 GLN 110
-174 ALA 101 LYS 108
-175 ALA 101 GLU 109
-176 LYS 102 LYS 104
-177 LYS 102 SER 106
-178 LYS 102 GLY 107
-179 LYS 102 LYS 108
-180 ASP 103 ASN 105
-181 ASP 103 SER 106
-182 LYS 104 SER 106
-183 ASN 105 GLY 107
-184 ILE 114 ALA 116
-185 LYS 115 SER 117
-186 ALA 116 SER 118
-187 LEU 120 GLU 122
-188 LEU 120 ASP 123
-189 LEU 120 GLU 124
-190 ASN 121 ASP 123
-191 ASN 121 GLU 124
-192 ASN 121 ILE 125
-193 GLU 122 GLU 124
-194 GLU 122 ILE 125
-195 GLU 122 GLN 126
-196 ASP 123 ILE 125
-197 ASP 123 GLN 126
-198 ASP 123 LYS 127
-199 GLU 124 GLN 126
-200 GLU 124 LYS 127
-201 ILE 125 LYS 127
-202 ILE 125 MET 128
-203 GLN 126 MET 128
-204 GLN 126 VAL 129
-205 GLN 126 ARG 130
-206 LYS 127 VAL 129
-207 LYS 127 ARG 130
-208 LYS 127 ASP 131
-209 MET 128 ARG 130
-210 MET 128 ASP 131
-211 VAL 129 ASP 131
-212 VAL 129 ALA 132
-213 ARG 130 ALA 132
-214 ARG 130 GLU 133
-215 ASP 131 GLU 133
-216 ASP 131 ALA 134
-217 ASP 131 ASN 135
-218 ALA 132 ALA 134
-219 ALA 132 ASN 135
-220 GLU 133 ASN 135
-221 ALA 134 ALA 136
-222 ASN 135 GLU 137
-223 ASN 135 ALA 138
-224 ASN 135 ASP 139
-225 ALA 136 ALA 138
-226 ALA 136 ASP 139
-227 GLU 137 ASP 139
-228 GLU 137 ARG 140
-229 ALA 138 ARG 140
-230 ALA 138 LYS 141
-231 ALA 138 PHE 142
-232 ASP 139 LYS 141
-233 ASP 139 PHE 142
-234 ASP 139 GLU 143
-235 ARG 140 PHE 142
-236 ARG 140 GLU 143
-237 LYS 141 GLU 143
-238 LYS 141 GLU 144
-239 PHE 142 GLU 144
-240 PHE 142 LEU 145
-241 GLU 143 LEU 145
-242 GLU 143 VAL 146
-243 GLU 144 VAL 146
-244 GLU 144 GLN 147
-245 LEU 145 GLN 147
-246 LEU 145 THR 148
-247 LEU 145 ARG 149
-248 VAL 146 THR 148
-249 VAL 146 ARG 149
-250 VAL 146 ASN 150
-251 GLN 147 ARG 149
-252 GLN 147 ASN 150
-253 THR 148 ASN 150
-254 THR 148 GLN 151
-255 ARG 149 GLN 151
-256 ARG 149 GLY 152
-257 ASN 150 GLY 152
-258 ASN 150 ASP 153
-259 GLN 151 ASP 153
-260 GLN 151 HIS 154
-261 GLN 151 LEU 155
-262 GLY 152 HIS 154
-263 GLY 152 LEU 155
-264 GLY 152 LEU 156
-265 ASP 153 LEU 155
-266 ASP 153 LEU 156
-267 ASP 153 HIS 157
-268 HIS 154 LEU 156
-269 HIS 154 HIS 157
-270 HIS 154 SER 158
-271 LEU 155 HIS 157
-272 LEU 155 SER 158
-273 LEU 155 THR 159
-274 LEU 156 SER 158
-275 LEU 156 THR 159
-276 HIS 157 THR 159
-277 HIS 157 ARG 160
-278 SER 158 ARG 160
-279 SER 158 LYS 161
-280 SER 158 GLN 162
-281 THR 159 LYS 161
-282 THR 159 GLN 162
-283 ARG 160 GLN 162
-284 ARG 160 VAL 163
-285 LYS 161 VAL 163
-286 LYS 161 GLU 164
-287 GLN 162 GLU 164
-288 GLN 162 GLU 165
-289 VAL 163 GLU 165
-290 VAL 163 ALA 166
-291 GLU 164 ALA 166
-292 GLU 165 GLY 167
-293 ALA 166 ASP 168
-294 ALA 166 LYS 169
-295 GLY 167 LYS 169
-296 ASP 168 LEU 170
-297 LEU 170 ALA 172
-298 LEU 170 ASP 173
-299 LEU 170 ASP 174
-300 PRO 171 ASP 173
-301 PRO 171 ASP 174
-302 PRO 171 LYS 175
-303 ALA 172 ASP 174
-304 ALA 172 LYS 175
-305 ASP 173 LYS 175
-306 ASP 173 THR 176
-307 ASP 174 THR 176
-308 ASP 174 ALA 177
-309 LYS 175 ALA 177
-310 LYS 175 ILE 178
-311 THR 176 ILE 178
-312 THR 176 GLU 179
-313 ALA 177 GLU 179
-314 ALA 177 SER 180
-315 ALA 177 ALA 181
-316 ILE 178 SER 180
-317 ILE 178 ALA 181
-318 ILE 178 LEU 182
-319 GLU 179 ALA 181
-320 GLU 179 LEU 182
-321 SER 180 LEU 182
-322 SER 180 THR 183
-323 ALA 181 THR 183
-324 ALA 181 ALA 184
-325 LEU 182 ALA 184
-326 LEU 182 LEU 185
-327 THR 183 LEU 185
-328 THR 183 GLU 186
-329 THR 183 THR 187
-330 ALA 184 GLU 186
-331 ALA 184 THR 187
-332 ALA 184 ALA 188
-333 LEU 185 THR 187
-334 LEU 185 ALA 188
-335 GLU 186 ALA 188
-336 GLU 186 LEU 189
-337 THR 187 LEU 189
-338 THR 187 LYS 190
-339 ALA 188 LYS 190
-340 LEU 189 GLY 191
-341 GLY 191 ASP 193
-342 GLU 192 LYS 194
-343 ASP 193 ALA 195
-344 ASP 193 ALA 196
-345 LYS 194 ALA 196
-346 LYS 194 ILE 197
-347 LYS 194 GLU 198
-348 ALA 195 ILE 197
-349 ALA 195 GLU 198
-350 ALA 195 ALA 199
-351 ALA 196 GLU 198
-352 ALA 196 ALA 199
-353 ALA 196 LYS 200
-354 ILE 197 ALA 199
-355 ILE 197 LYS 200
-356 ILE 197 MET 201
-357 GLU 198 LYS 200
-358 GLU 198 MET 201
-359 ALA 199 MET 201
-360 ALA 199 GLN 202
-361 LYS 200 GLN 202
-362 LYS 200 GLU 203
-363 MET 201 GLU 203
-364 MET 201 LEU 204
-365 MET 201 ALA 205
-366 GLN 202 LEU 204
-367 GLN 202 ALA 205
-368 GLN 202 GLN 206
-369 GLU 203 ALA 205
-370 GLU 203 GLN 206
-371 LEU 204 GLN 206
-372 LEU 204 VAL 207
-373 ALA 205 VAL 207
-374 ALA 205 SER 208
-375 GLN 206 SER 208
-376 VAL 207 GLN 209
-377 SER 208 LYS 210
-378 SER 208 LEU 211
-379 GLN 209 LEU 211
-380 GLN 209 MET 212
-381 LYS 210 MET 212
-382 LYS 210 GLU 213
-383 LYS 210 ILE 214
-384 LEU 211 GLU 213
-385 LEU 211 ILE 214
-386 LEU 211 ALA 215
-387 MET 212 ILE 214
-388 MET 212 ALA 215
-389 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -211.858251210068
- VDW energy between peptide-group centers: -392.650593254769
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.42524
- 2 VAL 7 ASN 28 -0.55656
- 3 VAL 7 THR 29 -0.55163
- 4 PRO 9 LYS 27 -0.37373
- 5 LEU 10 ALA 26 -0.39851
- 6 LEU 10 GLN 55 -0.50086
- 7 LEU 10 GLY 56 -0.31056
- 8 SER 11 ILE 25 -0.73335
- 9 SER 11 GLN 55 -0.83975
- 10 LEU 12 THR 23 -0.48163
- 11 LEU 12 LEU 24 -0.40259
- 12 LEU 12 LEU 54 -0.65696
- 13 GLY 13 MET 21 -0.35573
- 14 GLY 13 THR 22 -0.44602
- 15 GLY 13 VAL 53 -0.56784
- 16 ILE 14 MET 21 -0.44482
- 17 GLU 15 GLY 19 -0.44487
- 18 GLU 15 VAL 20 -0.89444
- 19 THR 16 GLY 18 -1.15705
- 20 GLY 19 ARG 60 -0.64294
- 21 VAL 20 LYS 59 -0.42205
- 22 VAL 20 ARG 60 -0.55281
- 23 ALA 26 ASN 28 -0.50613
- 24 PRO 32 ILE 91 -0.35338
- 25 THR 33 ASP 90 -0.47675
- 26 LYS 34 THR 88 -0.31643
- 27 LYS 34 PHE 89 -0.49020
- 28 HIS 35 THR 88 -0.45235
- 29 SER 36 VAL 87 -0.37587
- 30 PHE 39 ARG 219 -0.68749
- 31 SER 40 LEU 220 -0.34899
- 32 THR 41 ARG 80 -0.30498
- 33 THR 41 LEU 220 -0.31757
- 34 GLU 43 ASN 45 -0.77711
- 35 GLU 43 PRO 79 -0.48354
- 36 SER 47 ASP 73 -0.33788
- 37 SER 47 GLY 74 -0.33524
- 38 ALA 48 LEU 72 -0.49434
- 39 VAL 49 ASN 71 -0.30148
- 40 VAL 49 THR 223 -0.74401
- 41 SER 50 PHE 70 -0.85105
- 42 ILE 51 GLN 69 -1.06103
- 43 HIS 52 GLY 68 -0.58018
- 44 VAL 53 SER 66 -0.83483
- 45 LEU 54 ASN 64 -0.32522
- 46 LEU 54 LYS 65 -0.54466
- 47 GLN 55 ASN 64 -0.30210
- 48 ARG 60 ALA 62 -0.88183
- 49 ALA 61 ASP 63 -0.93825
- 50 ILE 85 ALA 101 -0.40276
- 51 GLU 86 ALA 101 -0.32106
- 52 PHE 89 HIS 98 -0.39697
- 53 ASP 90 LEU 97 -0.59681
- 54 ILE 91 GLY 95 -0.43509
- 55 ILE 91 ILE 96 -0.45094
- 56 ASP 92 ASP 94 -0.78731
- 57 GLY 95 LYS 115 -0.31460
- 58 ILE 96 ILE 114 -0.35491
- 59 LEU 97 THR 113 -0.60026
- 60 HIS 98 ILE 112 -0.62358
- 61 VAL 99 LYS 111 -0.50159
- 62 SER 100 GLU 109 -0.34355
- 63 SER 100 GLN 110 -0.54801
- 64 ALA 101 LYS 108 -0.30399
- 65 LYS 102 GLY 107 -0.44778
- 66 ASP 103 ASN 105 -0.74588
- 67 LYS 115 SER 117 -0.92310
- 68 LEU 120 GLU 124 -0.44265
- 69 ASN 121 ASP 123 -1.03949
- 70 ASN 121 GLU 124 -0.59137
- 71 GLU 122 GLU 124 -1.44122
- 72 GLU 122 ILE 125 -0.60551
- 73 ASP 123 ILE 125 -1.23727
- 74 ASP 123 GLN 126 -0.58699
- 75 GLU 124 GLN 126 -1.61775
- 76 GLU 124 LYS 127 -0.68165
- 77 ILE 125 LYS 127 -1.31824
- 78 ILE 125 MET 128 -0.37918
- 79 GLN 126 MET 128 -1.13514
- 80 GLN 126 VAL 129 -0.60545
- 81 LYS 127 VAL 129 -1.48374
- 82 LYS 127 ARG 130 -0.48840
- 83 MET 128 ARG 130 -0.77976
- 84 MET 128 ASP 131 -0.42895
- 85 VAL 129 ASP 131 -1.08076
- 86 VAL 129 ALA 132 -0.30775
- 87 ARG 130 ALA 132 -0.62171
- 88 ARG 130 GLU 133 -0.32013
- 89 ASP 131 GLU 133 -1.44100
- 90 ASP 131 ALA 134 -0.45325
- 91 ALA 132 ALA 134 -0.90760
- 92 ALA 132 ASN 135 -0.52283
- 93 GLU 133 ASN 135 -1.21799
- 94 ASN 135 GLU 137 -1.42978
- 95 ASN 135 ALA 138 -0.56202
- 96 ALA 136 ALA 138 -1.05503
- 97 ALA 136 ASP 139 -0.48407
- 98 GLU 137 ASP 139 -1.46588
- 99 GLU 137 ARG 140 -0.49987
-100 ALA 138 ARG 140 -1.12636
-101 ALA 138 LYS 141 -0.55498
-102 ASP 139 LYS 141 -1.24156
-103 ASP 139 PHE 142 -0.48301
-104 ARG 140 PHE 142 -0.87217
-105 ARG 140 GLU 143 -0.55745
-106 LYS 141 GLU 143 -1.61351
-107 LYS 141 GLU 144 -0.41847
-108 PHE 142 GLU 144 -0.80095
-109 PHE 142 LEU 145 -0.35873
-110 GLU 143 LEU 145 -1.38800
-111 GLU 143 VAL 146 -0.39015
-112 GLU 144 VAL 146 -0.75686
-113 GLU 144 GLN 147 -0.35801
-114 LEU 145 GLN 147 -1.08980
-115 LEU 145 THR 148 -0.40855
-116 VAL 146 THR 148 -0.73396
-117 VAL 146 ARG 149 -0.44728
-118 GLN 147 ARG 149 -1.18533
-119 GLN 147 ASN 150 -0.41591
-120 THR 148 ASN 150 -0.85003
-121 THR 148 GLN 151 -0.31391
-122 ARG 149 GLN 151 -1.33023
-123 ARG 149 GLY 152 -0.44445
-124 ASN 150 GLY 152 -1.01837
-125 ASN 150 ASP 153 -0.37163
-126 GLN 151 ASP 153 -1.13372
-127 GLN 151 HIS 154 -0.59245
-128 GLY 152 HIS 154 -1.75299
-129 GLY 152 LEU 155 -0.84046
-130 ASP 153 LEU 155 -1.38996
-131 ASP 153 LEU 156 -0.63427
-132 HIS 154 LEU 156 -1.13411
-133 HIS 154 HIS 157 -0.59005
-134 LEU 155 HIS 157 -1.06314
-135 LEU 155 SER 158 -0.49183
-136 LEU 156 SER 158 -0.88687
-137 LEU 156 THR 159 -0.47900
-138 HIS 157 THR 159 -0.95339
-139 SER 158 ARG 160 -0.59398
-140 SER 158 LYS 161 -0.41826
-141 THR 159 LYS 161 -1.35539
-142 THR 159 GLN 162 -0.36712
-143 ARG 160 GLN 162 -0.58850
-144 LYS 161 VAL 163 -1.21449
-145 LYS 161 GLU 164 -0.45658
-146 GLN 162 GLU 164 -0.99882
-147 GLN 162 GLU 165 -0.39945
-148 VAL 163 GLU 165 -1.27883
-149 VAL 163 ALA 166 -0.42817
-150 GLU 164 ALA 166 -1.11063
-151 ALA 166 ASP 168 -0.89780
-152 ALA 166 LYS 169 -0.44433
-153 GLY 167 LYS 169 -0.67375
-154 PRO 171 ASP 173 -1.28384
-155 PRO 171 ASP 174 -0.65340
-156 ALA 172 ASP 174 -1.29580
-157 ALA 172 LYS 175 -0.47188
-158 ASP 173 LYS 175 -0.88860
-159 ASP 174 THR 176 -0.84868
-160 ASP 174 ALA 177 -0.34382
-161 LYS 175 ALA 177 -0.93171
-162 LYS 175 ILE 178 -0.42305
-163 THR 176 ILE 178 -0.96075
-164 THR 176 GLU 179 -0.37249
-165 ALA 177 GLU 179 -0.97084
-166 ALA 177 SER 180 -0.49088
-167 ILE 178 SER 180 -1.33412
-168 ILE 178 ALA 181 -0.62274
-169 GLU 179 ALA 181 -1.17389
-170 GLU 179 LEU 182 -0.46385
-171 SER 180 LEU 182 -1.07286
-172 SER 180 THR 183 -0.42553
-173 ALA 181 THR 183 -1.05519
-174 ALA 181 ALA 184 -0.47568
-175 LEU 182 ALA 184 -1.13356
-176 LEU 182 LEU 185 -0.47946
-177 THR 183 LEU 185 -1.11949
-178 THR 183 GLU 186 -0.44550
-179 ALA 184 GLU 186 -1.14885
-180 ALA 184 THR 187 -0.64970
-181 LEU 185 THR 187 -1.49183
-182 LEU 185 ALA 188 -0.64300
-183 GLU 186 ALA 188 -1.20220
-184 GLU 186 LEU 189 -0.38143
-185 THR 187 LEU 189 -1.00368
-186 ALA 188 LYS 190 -0.66858
-187 ASP 193 ALA 195 -0.99997
-188 ASP 193 ALA 196 -0.40217
-189 LYS 194 ALA 196 -1.21540
-190 LYS 194 ILE 197 -0.60710
-191 ALA 195 ILE 197 -1.31211
-192 ALA 195 GLU 198 -0.79756
-193 ALA 196 GLU 198 -1.39198
-194 ALA 196 ALA 199 -0.54035
-195 ILE 197 ALA 199 -0.99929
-196 ILE 197 LYS 200 -0.53819
-197 GLU 198 LYS 200 -1.26224
-198 GLU 198 MET 201 -0.39594
-199 ALA 199 MET 201 -0.82407
-200 ALA 199 GLN 202 -0.37261
-201 LYS 200 GLN 202 -1.38406
-202 LYS 200 GLU 203 -0.50421
-203 MET 201 GLU 203 -1.22370
-204 MET 201 LEU 204 -0.58545
-205 GLN 202 LEU 204 -1.67337
-206 GLN 202 ALA 205 -0.86380
-207 GLU 203 ALA 205 -1.46932
-208 GLU 203 GLN 206 -0.39313
-209 LEU 204 GLN 206 -0.89062
-210 LEU 204 VAL 207 -0.34566
-211 ALA 205 VAL 207 -0.65275
-212 SER 208 LYS 210 -0.96188
-213 SER 208 LEU 211 -0.43970
-214 GLN 209 LEU 211 -1.00259
-215 GLN 209 MET 212 -0.41040
-216 LYS 210 MET 212 -1.23013
-217 LYS 210 GLU 213 -0.53435
-218 LEU 211 GLU 213 -1.35675
-219 LEU 211 ILE 214 -0.76998
-220 MET 212 ILE 214 -1.37024
-221 MET 212 ALA 215 -0.58338
-222 GLU 213 ALA 215 -0.94891
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.42524
- 2 VAL 7 ASN 28 -0.55656
- 3 PRO 9 LYS 27 -0.37373
- 4 LEU 10 ALA 26 -0.39851
- 5 LEU 10 GLY 56 -0.31056
- 6 SER 11 ILE 25 -0.73335
- 7 SER 11 GLN 55 -0.83975
- 8 LEU 12 THR 23 -0.48163
- 9 LEU 12 LEU 54 -0.65696
- 10 GLY 13 THR 22 -0.44602
- 11 GLY 13 VAL 53 -0.56784
- 12 ILE 14 MET 21 -0.44482
- 13 GLU 15 VAL 20 -0.89444
- 14 THR 16 GLY 18 -1.15705
- 15 GLY 19 ARG 60 -0.64294
- 16 VAL 20 LYS 59 -0.42205
- 17 ALA 26 ASN 28 -0.50613
- 18 PRO 32 ILE 91 -0.35338
- 19 THR 33 ASP 90 -0.47675
- 20 LYS 34 PHE 89 -0.49020
- 21 HIS 35 THR 88 -0.45235
- 22 SER 36 VAL 87 -0.37587
- 23 PHE 39 ARG 219 -0.68749
- 24 SER 40 LEU 220 -0.34899
- 25 THR 41 ARG 80 -0.30498
- 26 GLU 43 ASN 45 -0.77711
- 27 GLU 43 PRO 79 -0.48354
- 28 SER 47 ASP 73 -0.33788
- 29 ALA 48 LEU 72 -0.49434
- 30 VAL 49 ASN 71 -0.30148
- 31 VAL 49 THR 223 -0.74401
- 32 SER 50 PHE 70 -0.85105
- 33 ILE 51 GLN 69 -1.06103
- 34 HIS 52 GLY 68 -0.58018
- 35 VAL 53 SER 66 -0.83483
- 36 LEU 54 LYS 65 -0.54466
- 37 GLN 55 ASN 64 -0.30210
- 38 ARG 60 ALA 62 -0.88183
- 39 ALA 61 ASP 63 -0.93825
- 40 ILE 85 ALA 101 -0.40276
- 41 PHE 89 HIS 98 -0.39697
- 42 ASP 90 LEU 97 -0.59681
- 43 ILE 91 ILE 96 -0.45094
- 44 ASP 92 ASP 94 -0.78731
- 45 GLY 95 LYS 115 -0.31460
- 46 ILE 96 ILE 114 -0.35491
- 47 LEU 97 THR 113 -0.60026
- 48 HIS 98 ILE 112 -0.62358
- 49 VAL 99 LYS 111 -0.50159
- 50 SER 100 GLN 110 -0.54801
- 51 ALA 101 LYS 108 -0.30399
- 52 LYS 102 GLY 107 -0.44778
- 53 ASP 103 ASN 105 -0.74588
- 54 LYS 115 SER 117 -0.92310
- 55 LEU 120 GLU 124 -0.44265
- 56 ASN 121 ASP 123 -1.03949
- 57 ASN 121 GLU 124 -0.59137
- 58 GLU 122 GLU 124 -1.44122
- 59 GLU 122 ILE 125 -0.60551
- 60 ASP 123 ILE 125 -1.23727
- 61 ASP 123 GLN 126 -0.58699
- 62 GLU 124 GLN 126 -1.61775
- 63 GLU 124 LYS 127 -0.68165
- 64 ILE 125 LYS 127 -1.31824
- 65 ILE 125 MET 128 -0.37918
- 66 GLN 126 MET 128 -1.13514
- 67 GLN 126 VAL 129 -0.60545
- 68 LYS 127 VAL 129 -1.48374
- 69 LYS 127 ARG 130 -0.48840
- 70 MET 128 ARG 130 -0.77976
- 71 MET 128 ASP 131 -0.42895
- 72 VAL 129 ASP 131 -1.08076
- 73 VAL 129 ALA 132 -0.30775
- 74 ARG 130 ALA 132 -0.62171
- 75 ARG 130 GLU 133 -0.32013
- 76 ASP 131 GLU 133 -1.44100
- 77 ASP 131 ALA 134 -0.45325
- 78 ALA 132 ALA 134 -0.90760
- 79 ALA 132 ASN 135 -0.52283
- 80 GLU 133 ASN 135 -1.21799
- 81 ASN 135 GLU 137 -1.42978
- 82 ASN 135 ALA 138 -0.56202
- 83 ALA 136 ALA 138 -1.05503
- 84 ALA 136 ASP 139 -0.48407
- 85 GLU 137 ASP 139 -1.46588
- 86 GLU 137 ARG 140 -0.49987
- 87 ALA 138 ARG 140 -1.12636
- 88 ALA 138 LYS 141 -0.55498
- 89 ASP 139 LYS 141 -1.24156
- 90 ASP 139 PHE 142 -0.48301
- 91 ARG 140 PHE 142 -0.87217
- 92 ARG 140 GLU 143 -0.55745
- 93 LYS 141 GLU 143 -1.61351
- 94 LYS 141 GLU 144 -0.41847
- 95 PHE 142 GLU 144 -0.80095
- 96 PHE 142 LEU 145 -0.35873
- 97 GLU 143 LEU 145 -1.38800
- 98 GLU 143 VAL 146 -0.39015
- 99 GLU 144 VAL 146 -0.75686
-100 GLU 144 GLN 147 -0.35801
-101 LEU 145 GLN 147 -1.08980
-102 LEU 145 THR 148 -0.40855
-103 VAL 146 THR 148 -0.73396
-104 VAL 146 ARG 149 -0.44728
-105 GLN 147 ARG 149 -1.18533
-106 GLN 147 ASN 150 -0.41591
-107 THR 148 ASN 150 -0.85003
-108 THR 148 GLN 151 -0.31391
-109 ARG 149 GLN 151 -1.33023
-110 ARG 149 GLY 152 -0.44445
-111 ASN 150 GLY 152 -1.01837
-112 ASN 150 ASP 153 -0.37163
-113 GLN 151 ASP 153 -1.13372
-114 GLN 151 HIS 154 -0.59245
-115 GLY 152 HIS 154 -1.75299
-116 GLY 152 LEU 155 -0.84046
-117 ASP 153 LEU 155 -1.38996
-118 ASP 153 LEU 156 -0.63427
-119 HIS 154 LEU 156 -1.13411
-120 HIS 154 HIS 157 -0.59005
-121 LEU 155 HIS 157 -1.06314
-122 LEU 155 SER 158 -0.49183
-123 LEU 156 SER 158 -0.88687
-124 LEU 156 THR 159 -0.47900
-125 HIS 157 THR 159 -0.95339
-126 SER 158 ARG 160 -0.59398
-127 SER 158 LYS 161 -0.41826
-128 THR 159 LYS 161 -1.35539
-129 THR 159 GLN 162 -0.36712
-130 ARG 160 GLN 162 -0.58850
-131 LYS 161 VAL 163 -1.21449
-132 LYS 161 GLU 164 -0.45658
-133 GLN 162 GLU 164 -0.99882
-134 GLN 162 GLU 165 -0.39945
-135 VAL 163 GLU 165 -1.27883
-136 VAL 163 ALA 166 -0.42817
-137 GLU 164 ALA 166 -1.11063
-138 ALA 166 ASP 168 -0.89780
-139 ALA 166 LYS 169 -0.44433
-140 GLY 167 LYS 169 -0.67375
-141 PRO 171 ASP 173 -1.28384
-142 PRO 171 ASP 174 -0.65340
-143 ALA 172 ASP 174 -1.29580
-144 ALA 172 LYS 175 -0.47188
-145 ASP 173 LYS 175 -0.88860
-146 ASP 174 THR 176 -0.84868
-147 ASP 174 ALA 177 -0.34382
-148 LYS 175 ALA 177 -0.93171
-149 LYS 175 ILE 178 -0.42305
-150 THR 176 ILE 178 -0.96075
-151 THR 176 GLU 179 -0.37249
-152 ALA 177 GLU 179 -0.97084
-153 ALA 177 SER 180 -0.49088
-154 ILE 178 SER 180 -1.33412
-155 ILE 178 ALA 181 -0.62274
-156 GLU 179 ALA 181 -1.17389
-157 GLU 179 LEU 182 -0.46385
-158 SER 180 LEU 182 -1.07286
-159 SER 180 THR 183 -0.42553
-160 ALA 181 THR 183 -1.05519
-161 ALA 181 ALA 184 -0.47568
-162 LEU 182 ALA 184 -1.13356
-163 LEU 182 LEU 185 -0.47946
-164 THR 183 LEU 185 -1.11949
-165 THR 183 GLU 186 -0.44550
-166 ALA 184 GLU 186 -1.14885
-167 ALA 184 THR 187 -0.64970
-168 LEU 185 THR 187 -1.49183
-169 LEU 185 ALA 188 -0.64300
-170 GLU 186 ALA 188 -1.20220
-171 GLU 186 LEU 189 -0.38143
-172 THR 187 LEU 189 -1.00368
-173 ALA 188 LYS 190 -0.66858
-174 ASP 193 ALA 195 -0.99997
-175 ASP 193 ALA 196 -0.40217
-176 LYS 194 ALA 196 -1.21540
-177 LYS 194 ILE 197 -0.60710
-178 ALA 195 ILE 197 -1.31211
-179 ALA 195 GLU 198 -0.79756
-180 ALA 196 GLU 198 -1.39198
-181 ALA 196 ALA 199 -0.54035
-182 ILE 197 ALA 199 -0.99929
-183 ILE 197 LYS 200 -0.53819
-184 GLU 198 LYS 200 -1.26224
-185 GLU 198 MET 201 -0.39594
-186 ALA 199 MET 201 -0.82407
-187 ALA 199 GLN 202 -0.37261
-188 LYS 200 GLN 202 -1.38406
-189 LYS 200 GLU 203 -0.50421
-190 MET 201 GLU 203 -1.22370
-191 MET 201 LEU 204 -0.58545
-192 GLN 202 LEU 204 -1.67337
-193 GLN 202 ALA 205 -0.86380
-194 GLU 203 ALA 205 -1.46932
-195 GLU 203 GLN 206 -0.39313
-196 LEU 204 GLN 206 -0.89062
-197 LEU 204 VAL 207 -0.34566
-198 ALA 205 VAL 207 -0.65275
-199 SER 208 LYS 210 -0.96188
-200 SER 208 LEU 211 -0.43970
-201 GLN 209 LEU 211 -1.00259
-202 GLN 209 MET 212 -0.41040
-203 LYS 210 MET 212 -1.23013
-204 LYS 210 GLU 213 -0.53435
-205 LEU 211 GLU 213 -1.35675
-206 LEU 211 ILE 214 -0.76998
-207 MET 212 ILE 214 -1.37024
-208 MET 212 ALA 215 -0.58338
-209 GLU 213 ALA 215 -0.94891
-Helix 1 121 135
-Helix 2 136 160
-Helix 3 173 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 46 52 73 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 88 91 98 95
-antiparallel beta 8 94 100 115 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 47 53 74 68
- beta 53 56 67 64
- beta 89 92 99 96
- beta 95 101 116 110
- helix 122 136
- helix 137 161
- helix 174 191
- helix 194 209
- helix 210 216
- roznica 0.368812772065203 1
- roznica 0.369099815123535 1
- roznica 0.369389162868398 1
- roznica 0.369680582184611 1
- roznica 0.369973838000481 1
- roznica 0.370268693815857 1
- roznica 0.370564912195000 1
- roznica 0.370862255204087 1
- roznica 0.371160484802292 1
- roznica 0.371459363153869 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 VAL 20 LYS 59
- 54 VAL 20 ARG 60
- 55 THR 23 ILE 25
- 56 ALA 26 ASN 28
- 57 LYS 27 THR 29
- 58 THR 30 PRO 32
- 59 ILE 31 ILE 91
- 60 ILE 31 ASP 92
- 61 PRO 32 ASP 90
- 62 PRO 32 ILE 91
- 63 THR 33 PHE 89
- 64 THR 33 ASP 90
- 65 LYS 34 THR 88
- 66 LYS 34 PHE 89
- 67 HIS 35 VAL 87
- 68 HIS 35 THR 88
- 69 SER 36 GLU 86
- 70 SER 36 VAL 87
- 71 GLN 37 GLU 86
- 72 VAL 38 GLN 84
- 73 VAL 38 ASN 218
- 74 PHE 39 PRO 83
- 75 PHE 39 GLN 84
- 76 PHE 39 ASN 218
- 77 PHE 39 ARG 219
- 78 PHE 39 LEU 220
- 79 SER 40 ARG 80
- 80 SER 40 GLY 81
- 81 SER 40 MET 82
- 82 SER 40 PRO 83
- 83 SER 40 ARG 219
- 84 SER 40 LEU 220
- 85 THR 41 GLU 43
- 86 THR 41 ARG 80
- 87 THR 41 LEU 220
- 88 THR 41 LEU 221
- 89 ALA 42 ARG 80
- 90 GLU 43 ASN 45
- 91 GLU 43 PRO 79
- 92 ASP 44 GLN 46
- 93 ASP 44 PRO 77
- 94 ASP 44 ALA 78
- 95 ASP 44 PRO 79
- 96 ASN 45 SER 47
- 97 ASN 45 PRO 77
- 98 GLN 46 ALA 48
- 99 SER 47 ASP 73
-100 SER 47 GLY 74
-101 ALA 48 ASN 71
-102 ALA 48 LEU 72
-103 ALA 48 ASP 73
-104 ALA 48 THR 223
-105 VAL 49 PHE 70
-106 VAL 49 ASN 71
-107 VAL 49 LEU 222
-108 VAL 49 THR 223
-109 SER 50 GLN 69
-110 SER 50 PHE 70
-111 SER 50 ASN 71
-112 ILE 51 GLY 68
-113 ILE 51 GLN 69
-114 ILE 51 PHE 70
-115 HIS 52 SER 66
-116 HIS 52 LEU 67
-117 HIS 52 GLY 68
-118 HIS 52 GLN 69
-119 VAL 53 LYS 65
-120 VAL 53 SER 66
-121 VAL 53 LEU 67
-122 LEU 54 ASN 64
-123 LEU 54 LYS 65
-124 LEU 54 SER 66
-125 GLN 55 ASN 64
-126 GLY 56 ARG 58
-127 GLU 57 LYS 59
-128 ARG 58 ARG 60
-129 LYS 59 ALA 61
-130 ARG 60 ALA 62
-131 ARG 60 ASP 63
-132 ALA 61 ASP 63
-133 ALA 62 ASN 64
-134 LYS 65 LEU 67
-135 SER 66 GLY 68
-136 ILE 75 PRO 77
-137 ALA 78 ARG 80
-138 PRO 79 GLY 81
-139 ARG 80 MET 82
-140 GLY 81 PRO 83
-141 ILE 85 ALA 101
-142 ILE 85 LYS 102
-143 GLU 86 SER 100
-144 GLU 86 ALA 101
-145 VAL 87 VAL 99
-146 VAL 87 SER 100
-147 THR 88 HIS 98
-148 THR 88 VAL 99
-149 PHE 89 LEU 97
-150 PHE 89 HIS 98
-151 ASP 90 ILE 96
-152 ASP 90 LEU 97
-153 ILE 91 ALA 93
-154 ILE 91 ASP 94
-155 ILE 91 GLY 95
-156 ILE 91 ILE 96
-157 ILE 91 LEU 97
-158 ASP 92 ASP 94
-159 ASP 92 GLY 95
-160 ALA 93 GLY 95
-161 GLY 95 LYS 115
-162 ILE 96 THR 113
-163 ILE 96 ILE 114
-164 ILE 96 LYS 115
-165 LEU 97 ILE 112
-166 LEU 97 THR 113
-167 HIS 98 LYS 111
-168 HIS 98 ILE 112
-169 HIS 98 THR 113
-170 VAL 99 GLN 110
-171 VAL 99 LYS 111
-172 SER 100 GLU 109
-173 SER 100 GLN 110
-174 ALA 101 LYS 108
-175 ALA 101 GLU 109
-176 LYS 102 LYS 104
-177 LYS 102 SER 106
-178 LYS 102 GLY 107
-179 LYS 102 LYS 108
-180 ASP 103 ASN 105
-181 ASP 103 SER 106
-182 LYS 104 SER 106
-183 ASN 105 GLY 107
-184 ILE 114 ALA 116
-185 LYS 115 SER 117
-186 ALA 116 SER 118
-187 LEU 120 GLU 122
-188 LEU 120 ASP 123
-189 LEU 120 GLU 124
-190 ASN 121 ASP 123
-191 ASN 121 GLU 124
-192 ASN 121 ILE 125
-193 GLU 122 GLU 124
-194 GLU 122 ILE 125
-195 GLU 122 GLN 126
-196 ASP 123 ILE 125
-197 ASP 123 GLN 126
-198 ASP 123 LYS 127
-199 GLU 124 GLN 126
-200 GLU 124 LYS 127
-201 ILE 125 LYS 127
-202 ILE 125 MET 128
-203 GLN 126 MET 128
-204 GLN 126 VAL 129
-205 GLN 126 ARG 130
-206 LYS 127 VAL 129
-207 LYS 127 ARG 130
-208 LYS 127 ASP 131
-209 MET 128 ARG 130
-210 MET 128 ASP 131
-211 VAL 129 ASP 131
-212 VAL 129 ALA 132
-213 ARG 130 ALA 132
-214 ARG 130 GLU 133
-215 ASP 131 GLU 133
-216 ASP 131 ALA 134
-217 ASP 131 ASN 135
-218 ALA 132 ALA 134
-219 ALA 132 ASN 135
-220 GLU 133 ASN 135
-221 ALA 134 ALA 136
-222 ASN 135 GLU 137
-223 ASN 135 ALA 138
-224 ASN 135 ASP 139
-225 ALA 136 ALA 138
-226 ALA 136 ASP 139
-227 GLU 137 ASP 139
-228 GLU 137 ARG 140
-229 GLU 137 LYS 141
-230 ALA 138 ARG 140
-231 ALA 138 LYS 141
-232 ALA 138 PHE 142
-233 ASP 139 LYS 141
-234 ASP 139 PHE 142
-235 ASP 139 GLU 143
-236 ARG 140 PHE 142
-237 ARG 140 GLU 143
-238 LYS 141 GLU 143
-239 LYS 141 GLU 144
-240 PHE 142 GLU 144
-241 PHE 142 LEU 145
-242 GLU 143 LEU 145
-243 GLU 143 VAL 146
-244 GLU 144 VAL 146
-245 GLU 144 GLN 147
-246 LEU 145 GLN 147
-247 LEU 145 THR 148
-248 LEU 145 ARG 149
-249 VAL 146 THR 148
-250 VAL 146 ARG 149
-251 VAL 146 ASN 150
-252 GLN 147 ARG 149
-253 GLN 147 ASN 150
-254 THR 148 ASN 150
-255 THR 148 GLN 151
-256 ARG 149 GLN 151
-257 ARG 149 GLY 152
-258 ASN 150 GLY 152
-259 ASN 150 ASP 153
-260 GLN 151 ASP 153
-261 GLN 151 HIS 154
-262 GLN 151 LEU 155
-263 GLY 152 HIS 154
-264 GLY 152 LEU 155
-265 GLY 152 LEU 156
-266 ASP 153 LEU 155
-267 ASP 153 LEU 156
-268 ASP 153 HIS 157
-269 HIS 154 LEU 156
-270 HIS 154 HIS 157
-271 HIS 154 SER 158
-272 LEU 155 HIS 157
-273 LEU 155 SER 158
-274 LEU 155 THR 159
-275 LEU 156 SER 158
-276 LEU 156 THR 159
-277 HIS 157 THR 159
-278 HIS 157 ARG 160
-279 SER 158 ARG 160
-280 SER 158 LYS 161
-281 SER 158 GLN 162
-282 THR 159 LYS 161
-283 THR 159 GLN 162
-284 ARG 160 GLN 162
-285 ARG 160 VAL 163
-286 LYS 161 VAL 163
-287 LYS 161 GLU 164
-288 GLN 162 GLU 164
-289 GLN 162 GLU 165
-290 VAL 163 GLU 165
-291 VAL 163 ALA 166
-292 GLU 164 ALA 166
-293 GLU 165 GLY 167
-294 ALA 166 ASP 168
-295 ALA 166 LYS 169
-296 GLY 167 LYS 169
-297 ASP 168 LEU 170
-298 LEU 170 ALA 172
-299 LEU 170 ASP 173
-300 LEU 170 ASP 174
-301 PRO 171 ASP 173
-302 PRO 171 ASP 174
-303 PRO 171 LYS 175
-304 ALA 172 ASP 174
-305 ALA 172 LYS 175
-306 ASP 173 LYS 175
-307 ASP 173 THR 176
-308 ASP 174 THR 176
-309 ASP 174 ALA 177
-310 LYS 175 ALA 177
-311 LYS 175 ILE 178
-312 THR 176 ILE 178
-313 THR 176 GLU 179
-314 ALA 177 GLU 179
-315 ALA 177 SER 180
-316 ALA 177 ALA 181
-317 ILE 178 SER 180
-318 ILE 178 ALA 181
-319 ILE 178 LEU 182
-320 GLU 179 ALA 181
-321 GLU 179 LEU 182
-322 SER 180 LEU 182
-323 SER 180 THR 183
-324 ALA 181 THR 183
-325 ALA 181 ALA 184
-326 LEU 182 ALA 184
-327 LEU 182 LEU 185
-328 THR 183 LEU 185
-329 THR 183 GLU 186
-330 THR 183 THR 187
-331 ALA 184 GLU 186
-332 ALA 184 THR 187
-333 ALA 184 ALA 188
-334 LEU 185 THR 187
-335 LEU 185 ALA 188
-336 GLU 186 ALA 188
-337 GLU 186 LEU 189
-338 THR 187 LEU 189
-339 THR 187 LYS 190
-340 ALA 188 LYS 190
-341 LEU 189 GLY 191
-342 GLY 191 ASP 193
-343 GLU 192 LYS 194
-344 ASP 193 ALA 195
-345 ASP 193 ALA 196
-346 LYS 194 ALA 196
-347 LYS 194 ILE 197
-348 LYS 194 GLU 198
-349 ALA 195 ILE 197
-350 ALA 195 GLU 198
-351 ALA 195 ALA 199
-352 ALA 196 GLU 198
-353 ALA 196 ALA 199
-354 ALA 196 LYS 200
-355 ILE 197 ALA 199
-356 ILE 197 LYS 200
-357 ILE 197 MET 201
-358 GLU 198 LYS 200
-359 GLU 198 MET 201
-360 ALA 199 MET 201
-361 ALA 199 GLN 202
-362 LYS 200 GLN 202
-363 LYS 200 GLU 203
-364 MET 201 GLU 203
-365 MET 201 LEU 204
-366 MET 201 ALA 205
-367 GLN 202 LEU 204
-368 GLN 202 ALA 205
-369 GLN 202 GLN 206
-370 GLU 203 ALA 205
-371 GLU 203 GLN 206
-372 LEU 204 GLN 206
-373 LEU 204 VAL 207
-374 ALA 205 VAL 207
-375 GLN 206 SER 208
-376 VAL 207 GLN 209
-377 SER 208 LYS 210
-378 SER 208 LEU 211
-379 GLN 209 LEU 211
-380 GLN 209 MET 212
-381 LYS 210 MET 212
-382 LYS 210 GLU 213
-383 LYS 210 ILE 214
-384 LEU 211 GLU 213
-385 LEU 211 ILE 214
-386 LEU 211 ALA 215
-387 MET 212 ILE 214
-388 MET 212 ALA 215
-389 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -212.044116219814
- VDW energy between peptide-group centers: -392.174919241003
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.42190
- 2 VAL 7 ASN 28 -0.55232
- 3 VAL 7 THR 29 -0.54825
- 4 PRO 9 LYS 27 -0.37463
- 5 LEU 10 ALA 26 -0.39932
- 6 LEU 10 GLN 55 -0.49989
- 7 LEU 10 GLY 56 -0.31022
- 8 SER 11 ILE 25 -0.72555
- 9 SER 11 GLN 55 -0.84686
- 10 LEU 12 THR 23 -0.47996
- 11 LEU 12 LEU 24 -0.39684
- 12 LEU 12 LEU 54 -0.66057
- 13 GLY 13 MET 21 -0.36149
- 14 GLY 13 THR 22 -0.45139
- 15 GLY 13 VAL 53 -0.56488
- 16 ILE 14 MET 21 -0.44784
- 17 GLU 15 GLY 19 -0.43931
- 18 GLU 15 VAL 20 -0.87969
- 19 THR 16 GLY 18 -1.14133
- 20 GLY 19 ARG 60 -0.64166
- 21 VAL 20 LYS 59 -0.42519
- 22 VAL 20 ARG 60 -0.55543
- 23 ALA 26 ASN 28 -0.50519
- 24 PRO 32 ILE 91 -0.35155
- 25 THR 33 ASP 90 -0.47863
- 26 LYS 34 THR 88 -0.31358
- 27 LYS 34 PHE 89 -0.48852
- 28 HIS 35 THR 88 -0.45114
- 29 SER 36 VAL 87 -0.37616
- 30 PHE 39 ARG 219 -0.68855
- 31 SER 40 LEU 220 -0.35332
- 32 THR 41 ARG 80 -0.30270
- 33 THR 41 LEU 220 -0.32305
- 34 GLU 43 ASN 45 -0.77167
- 35 GLU 43 PRO 79 -0.50210
- 36 SER 47 ASP 73 -0.33555
- 37 SER 47 GLY 74 -0.33583
- 38 ALA 48 LEU 72 -0.49748
- 39 VAL 49 ASN 71 -0.30077
- 40 VAL 49 THR 223 -0.74349
- 41 SER 50 PHE 70 -0.84918
- 42 ILE 51 GLN 69 -1.05638
- 43 HIS 52 GLY 68 -0.57619
- 44 VAL 53 SER 66 -0.83292
- 45 LEU 54 ASN 64 -0.32421
- 46 LEU 54 LYS 65 -0.54442
- 47 GLN 55 ASN 64 -0.30126
- 48 ARG 60 ALA 62 -0.88503
- 49 ALA 61 ASP 63 -0.94280
- 50 ILE 85 ALA 101 -0.39373
- 51 GLU 86 ALA 101 -0.31951
- 52 PHE 89 HIS 98 -0.39710
- 53 ASP 90 LEU 97 -0.59651
- 54 ILE 91 GLY 95 -0.43759
- 55 ILE 91 ILE 96 -0.45206
- 56 ASP 92 ASP 94 -0.79127
- 57 GLY 95 LYS 115 -0.31190
- 58 ILE 96 ILE 114 -0.35504
- 59 LEU 97 THR 113 -0.60169
- 60 HIS 98 ILE 112 -0.62241
- 61 VAL 99 LYS 111 -0.50260
- 62 SER 100 GLU 109 -0.34298
- 63 SER 100 GLN 110 -0.55473
- 64 ALA 101 LYS 108 -0.30579
- 65 LYS 102 GLY 107 -0.44866
- 66 ASP 103 ASN 105 -0.75455
- 67 LYS 115 SER 117 -0.91689
- 68 LEU 120 GLU 124 -0.44765
- 69 ASN 121 ASP 123 -1.03642
- 70 ASN 121 GLU 124 -0.61202
- 71 GLU 122 GLU 124 -1.50900
- 72 GLU 122 ILE 125 -0.61259
- 73 ASP 123 ILE 125 -1.20195
- 74 ASP 123 GLN 126 -0.58071
- 75 GLU 124 GLN 126 -1.59914
- 76 GLU 124 LYS 127 -0.67964
- 77 ILE 125 LYS 127 -1.34566
- 78 ILE 125 MET 128 -0.37811
- 79 GLN 126 MET 128 -1.14340
- 80 GLN 126 VAL 129 -0.60980
- 81 LYS 127 VAL 129 -1.48080
- 82 LYS 127 ARG 130 -0.48754
- 83 MET 128 ARG 130 -0.77676
- 84 MET 128 ASP 131 -0.43259
- 85 VAL 129 ASP 131 -1.09797
- 86 VAL 129 ALA 132 -0.30653
- 87 ARG 130 ALA 132 -0.61089
- 88 ARG 130 GLU 133 -0.31155
- 89 ASP 131 GLU 133 -1.41423
- 90 ASP 131 ALA 134 -0.44911
- 91 ALA 132 ALA 134 -0.90470
- 92 ALA 132 ASN 135 -0.53288
- 93 GLU 133 ASN 135 -1.27229
- 94 ASN 135 GLU 137 -1.40788
- 95 ASN 135 ALA 138 -0.55133
- 96 ALA 136 ALA 138 -1.05026
- 97 ALA 136 ASP 139 -0.48728
- 98 GLU 137 ASP 139 -1.52209
- 99 GLU 137 ARG 140 -0.50996
-100 ALA 138 ARG 140 -1.12775
-101 ALA 138 LYS 141 -0.56167
-102 ASP 139 LYS 141 -1.24672
-103 ASP 139 PHE 142 -0.47076
-104 ARG 140 PHE 142 -0.85164
-105 ARG 140 GLU 143 -0.54832
-106 LYS 141 GLU 143 -1.58697
-107 LYS 141 GLU 144 -0.41885
-108 PHE 142 GLU 144 -0.80883
-109 PHE 142 LEU 145 -0.36299
-110 GLU 143 LEU 145 -1.43074
-111 GLU 143 VAL 146 -0.39809
-112 GLU 144 VAL 146 -0.75304
-113 GLU 144 GLN 147 -0.35860
-114 LEU 145 GLN 147 -1.09050
-115 LEU 145 THR 148 -0.40704
-116 VAL 146 THR 148 -0.73745
-117 VAL 146 ARG 149 -0.44721
-118 GLN 147 ARG 149 -1.17890
-119 GLN 147 ASN 150 -0.41373
-120 THR 148 ASN 150 -0.85051
-121 THR 148 GLN 151 -0.31314
-122 ARG 149 GLN 151 -1.34369
-123 ARG 149 GLY 152 -0.44896
-124 ASN 150 GLY 152 -1.01922
-125 ASN 150 ASP 153 -0.36761
-126 GLN 151 ASP 153 -1.11430
-127 GLN 151 HIS 154 -0.58468
-128 GLY 152 HIS 154 -1.72949
-129 GLY 152 LEU 155 -0.83387
-130 ASP 153 LEU 155 -1.38703
-131 ASP 153 LEU 156 -0.63708
-132 HIS 154 LEU 156 -1.14021
-133 HIS 154 HIS 157 -0.59424
-134 LEU 155 HIS 157 -1.06214
-135 LEU 155 SER 158 -0.49544
-136 LEU 156 SER 158 -0.89625
-137 LEU 156 THR 159 -0.48594
-138 HIS 157 THR 159 -0.95726
-139 SER 158 ARG 160 -0.57943
-140 SER 158 LYS 161 -0.40865
-141 THR 159 LYS 161 -1.34432
-142 THR 159 GLN 162 -0.36419
-143 ARG 160 GLN 162 -0.58476
-144 LYS 161 VAL 163 -1.24848
-145 LYS 161 GLU 164 -0.46388
-146 GLN 162 GLU 164 -0.98894
-147 GLN 162 GLU 165 -0.39646
-148 VAL 163 GLU 165 -1.27003
-149 VAL 163 ALA 166 -0.42691
-150 GLU 164 ALA 166 -1.12483
-151 ALA 166 ASP 168 -0.90171
-152 ALA 166 LYS 169 -0.44216
-153 GLY 167 LYS 169 -0.67051
-154 PRO 171 ASP 173 -1.30235
-155 PRO 171 ASP 174 -0.65725
-156 ALA 172 ASP 174 -1.29829
-157 ALA 172 LYS 175 -0.47319
-158 ASP 173 LYS 175 -0.88873
-159 ASP 174 THR 176 -0.84698
-160 ASP 174 ALA 177 -0.34152
-161 LYS 175 ALA 177 -0.92610
-162 LYS 175 ILE 178 -0.41932
-163 THR 176 ILE 178 -0.95075
-164 THR 176 GLU 179 -0.37214
-165 ALA 177 GLU 179 -0.97747
-166 ALA 177 SER 180 -0.49879
-167 ILE 178 SER 180 -1.35342
-168 ILE 178 ALA 181 -0.62761
-169 GLU 179 ALA 181 -1.17509
-170 GLU 179 LEU 182 -0.46262
-171 SER 180 LEU 182 -1.06776
-172 SER 180 THR 183 -0.42329
-173 ALA 181 THR 183 -1.05349
-174 ALA 181 ALA 184 -0.47689
-175 LEU 182 ALA 184 -1.14640
-176 LEU 182 LEU 185 -0.48421
-177 THR 183 LEU 185 -1.12799
-178 THR 183 GLU 186 -0.44735
-179 ALA 184 GLU 186 -1.15056
-180 ALA 184 THR 187 -0.65009
-181 LEU 185 THR 187 -1.49729
-182 LEU 185 ALA 188 -0.64102
-183 GLU 186 ALA 188 -1.19281
-184 GLU 186 LEU 189 -0.37872
-185 THR 187 LEU 189 -1.00275
-186 ALA 188 LYS 190 -0.66667
-187 ASP 193 ALA 195 -1.00642
-188 ASP 193 ALA 196 -0.39971
-189 LYS 194 ALA 196 -1.19526
-190 LYS 194 ILE 197 -0.60486
-191 ALA 195 ILE 197 -1.31932
-192 ALA 195 GLU 198 -0.80397
-193 ALA 196 GLU 198 -1.40749
-194 ALA 196 ALA 199 -0.54381
-195 ILE 197 ALA 199 -1.00118
-196 ILE 197 LYS 200 -0.53483
-197 GLU 198 LYS 200 -1.25001
-198 GLU 198 MET 201 -0.39204
-199 ALA 199 MET 201 -0.82256
-200 ALA 199 GLN 202 -0.37337
-201 LYS 200 GLN 202 -1.39854
-202 LYS 200 GLU 203 -0.50950
-203 MET 201 GLU 203 -1.22545
-204 MET 201 LEU 204 -0.58943
-205 GLN 202 LEU 204 -1.67182
-206 GLN 202 ALA 205 -0.86876
-207 GLU 203 ALA 205 -1.47872
-208 GLU 203 GLN 206 -0.39186
-209 LEU 204 GLN 206 -0.88576
-210 LEU 204 VAL 207 -0.34317
-211 ALA 205 VAL 207 -0.64835
-212 SER 208 LYS 210 -0.96493
-213 SER 208 LEU 211 -0.44021
-214 GLN 209 LEU 211 -1.00813
-215 GLN 209 MET 212 -0.41046
-216 LYS 210 MET 212 -1.22445
-217 LYS 210 GLU 213 -0.53493
-218 LEU 211 GLU 213 -1.37062
-219 LEU 211 ILE 214 -0.77639
-220 MET 212 ILE 214 -1.37929
-221 MET 212 ALA 215 -0.58432
-222 GLU 213 ALA 215 -0.94506
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.42190
- 2 VAL 7 ASN 28 -0.55232
- 3 PRO 9 LYS 27 -0.37463
- 4 LEU 10 ALA 26 -0.39932
- 5 LEU 10 GLY 56 -0.31022
- 6 SER 11 ILE 25 -0.72555
- 7 SER 11 GLN 55 -0.84686
- 8 LEU 12 THR 23 -0.47996
- 9 LEU 12 LEU 54 -0.66057
- 10 GLY 13 THR 22 -0.45139
- 11 GLY 13 VAL 53 -0.56488
- 12 ILE 14 MET 21 -0.44784
- 13 GLU 15 VAL 20 -0.87969
- 14 THR 16 GLY 18 -1.14133
- 15 GLY 19 ARG 60 -0.64166
- 16 VAL 20 LYS 59 -0.42519
- 17 ALA 26 ASN 28 -0.50519
- 18 PRO 32 ILE 91 -0.35155
- 19 THR 33 ASP 90 -0.47863
- 20 LYS 34 PHE 89 -0.48852
- 21 HIS 35 THR 88 -0.45114
- 22 SER 36 VAL 87 -0.37616
- 23 PHE 39 ARG 219 -0.68855
- 24 SER 40 LEU 220 -0.35332
- 25 THR 41 ARG 80 -0.30270
- 26 GLU 43 ASN 45 -0.77167
- 27 GLU 43 PRO 79 -0.50210
- 28 SER 47 GLY 74 -0.33583
- 29 ALA 48 LEU 72 -0.49748
- 30 VAL 49 ASN 71 -0.30077
- 31 VAL 49 THR 223 -0.74349
- 32 SER 50 PHE 70 -0.84918
- 33 ILE 51 GLN 69 -1.05638
- 34 HIS 52 GLY 68 -0.57619
- 35 VAL 53 SER 66 -0.83292
- 36 LEU 54 LYS 65 -0.54442
- 37 GLN 55 ASN 64 -0.30126
- 38 ARG 60 ALA 62 -0.88503
- 39 ALA 61 ASP 63 -0.94280
- 40 ILE 85 ALA 101 -0.39373
- 41 PHE 89 HIS 98 -0.39710
- 42 ASP 90 LEU 97 -0.59651
- 43 ILE 91 ILE 96 -0.45206
- 44 ASP 92 ASP 94 -0.79127
- 45 GLY 95 LYS 115 -0.31190
- 46 ILE 96 ILE 114 -0.35504
- 47 LEU 97 THR 113 -0.60169
- 48 HIS 98 ILE 112 -0.62241
- 49 VAL 99 LYS 111 -0.50260
- 50 SER 100 GLN 110 -0.55473
- 51 ALA 101 LYS 108 -0.30579
- 52 LYS 102 GLY 107 -0.44866
- 53 ASP 103 ASN 105 -0.75455
- 54 LYS 115 SER 117 -0.91689
- 55 LEU 120 GLU 124 -0.44765
- 56 ASN 121 ASP 123 -1.03642
- 57 ASN 121 GLU 124 -0.61202
- 58 GLU 122 GLU 124 -1.50900
- 59 GLU 122 ILE 125 -0.61259
- 60 ASP 123 ILE 125 -1.20195
- 61 ASP 123 GLN 126 -0.58071
- 62 GLU 124 GLN 126 -1.59914
- 63 GLU 124 LYS 127 -0.67964
- 64 ILE 125 LYS 127 -1.34566
- 65 ILE 125 MET 128 -0.37811
- 66 GLN 126 MET 128 -1.14340
- 67 GLN 126 VAL 129 -0.60980
- 68 LYS 127 VAL 129 -1.48080
- 69 LYS 127 ARG 130 -0.48754
- 70 MET 128 ARG 130 -0.77676
- 71 MET 128 ASP 131 -0.43259
- 72 VAL 129 ASP 131 -1.09797
- 73 VAL 129 ALA 132 -0.30653
- 74 ARG 130 ALA 132 -0.61089
- 75 ARG 130 GLU 133 -0.31155
- 76 ASP 131 GLU 133 -1.41423
- 77 ASP 131 ALA 134 -0.44911
- 78 ALA 132 ALA 134 -0.90470
- 79 ALA 132 ASN 135 -0.53288
- 80 GLU 133 ASN 135 -1.27229
- 81 ASN 135 GLU 137 -1.40788
- 82 ASN 135 ALA 138 -0.55133
- 83 ALA 136 ALA 138 -1.05026
- 84 ALA 136 ASP 139 -0.48728
- 85 GLU 137 ASP 139 -1.52209
- 86 GLU 137 ARG 140 -0.50996
- 87 ALA 138 ARG 140 -1.12775
- 88 ALA 138 LYS 141 -0.56167
- 89 ASP 139 LYS 141 -1.24672
- 90 ASP 139 PHE 142 -0.47076
- 91 ARG 140 PHE 142 -0.85164
- 92 ARG 140 GLU 143 -0.54832
- 93 LYS 141 GLU 143 -1.58697
- 94 LYS 141 GLU 144 -0.41885
- 95 PHE 142 GLU 144 -0.80883
- 96 PHE 142 LEU 145 -0.36299
- 97 GLU 143 LEU 145 -1.43074
- 98 GLU 143 VAL 146 -0.39809
- 99 GLU 144 VAL 146 -0.75304
-100 GLU 144 GLN 147 -0.35860
-101 LEU 145 GLN 147 -1.09050
-102 LEU 145 THR 148 -0.40704
-103 VAL 146 THR 148 -0.73745
-104 VAL 146 ARG 149 -0.44721
-105 GLN 147 ARG 149 -1.17890
-106 GLN 147 ASN 150 -0.41373
-107 THR 148 ASN 150 -0.85051
-108 THR 148 GLN 151 -0.31314
-109 ARG 149 GLN 151 -1.34369
-110 ARG 149 GLY 152 -0.44896
-111 ASN 150 GLY 152 -1.01922
-112 ASN 150 ASP 153 -0.36761
-113 GLN 151 ASP 153 -1.11430
-114 GLN 151 HIS 154 -0.58468
-115 GLY 152 HIS 154 -1.72949
-116 GLY 152 LEU 155 -0.83387
-117 ASP 153 LEU 155 -1.38703
-118 ASP 153 LEU 156 -0.63708
-119 HIS 154 LEU 156 -1.14021
-120 HIS 154 HIS 157 -0.59424
-121 LEU 155 HIS 157 -1.06214
-122 LEU 155 SER 158 -0.49544
-123 LEU 156 SER 158 -0.89625
-124 LEU 156 THR 159 -0.48594
-125 HIS 157 THR 159 -0.95726
-126 SER 158 ARG 160 -0.57943
-127 SER 158 LYS 161 -0.40865
-128 THR 159 LYS 161 -1.34432
-129 THR 159 GLN 162 -0.36419
-130 ARG 160 GLN 162 -0.58476
-131 LYS 161 VAL 163 -1.24848
-132 LYS 161 GLU 164 -0.46388
-133 GLN 162 GLU 164 -0.98894
-134 GLN 162 GLU 165 -0.39646
-135 VAL 163 GLU 165 -1.27003
-136 VAL 163 ALA 166 -0.42691
-137 GLU 164 ALA 166 -1.12483
-138 ALA 166 ASP 168 -0.90171
-139 ALA 166 LYS 169 -0.44216
-140 GLY 167 LYS 169 -0.67051
-141 PRO 171 ASP 173 -1.30235
-142 PRO 171 ASP 174 -0.65725
-143 ALA 172 ASP 174 -1.29829
-144 ALA 172 LYS 175 -0.47319
-145 ASP 173 LYS 175 -0.88873
-146 ASP 174 THR 176 -0.84698
-147 ASP 174 ALA 177 -0.34152
-148 LYS 175 ALA 177 -0.92610
-149 LYS 175 ILE 178 -0.41932
-150 THR 176 ILE 178 -0.95075
-151 THR 176 GLU 179 -0.37214
-152 ALA 177 GLU 179 -0.97747
-153 ALA 177 SER 180 -0.49879
-154 ILE 178 SER 180 -1.35342
-155 ILE 178 ALA 181 -0.62761
-156 GLU 179 ALA 181 -1.17509
-157 GLU 179 LEU 182 -0.46262
-158 SER 180 LEU 182 -1.06776
-159 SER 180 THR 183 -0.42329
-160 ALA 181 THR 183 -1.05349
-161 ALA 181 ALA 184 -0.47689
-162 LEU 182 ALA 184 -1.14640
-163 LEU 182 LEU 185 -0.48421
-164 THR 183 LEU 185 -1.12799
-165 THR 183 GLU 186 -0.44735
-166 ALA 184 GLU 186 -1.15056
-167 ALA 184 THR 187 -0.65009
-168 LEU 185 THR 187 -1.49729
-169 LEU 185 ALA 188 -0.64102
-170 GLU 186 ALA 188 -1.19281
-171 GLU 186 LEU 189 -0.37872
-172 THR 187 LEU 189 -1.00275
-173 ALA 188 LYS 190 -0.66667
-174 ASP 193 ALA 195 -1.00642
-175 ASP 193 ALA 196 -0.39971
-176 LYS 194 ALA 196 -1.19526
-177 LYS 194 ILE 197 -0.60486
-178 ALA 195 ILE 197 -1.31932
-179 ALA 195 GLU 198 -0.80397
-180 ALA 196 GLU 198 -1.40749
-181 ALA 196 ALA 199 -0.54381
-182 ILE 197 ALA 199 -1.00118
-183 ILE 197 LYS 200 -0.53483
-184 GLU 198 LYS 200 -1.25001
-185 GLU 198 MET 201 -0.39204
-186 ALA 199 MET 201 -0.82256
-187 ALA 199 GLN 202 -0.37337
-188 LYS 200 GLN 202 -1.39854
-189 LYS 200 GLU 203 -0.50950
-190 MET 201 GLU 203 -1.22545
-191 MET 201 LEU 204 -0.58943
-192 GLN 202 LEU 204 -1.67182
-193 GLN 202 ALA 205 -0.86876
-194 GLU 203 ALA 205 -1.47872
-195 GLU 203 GLN 206 -0.39186
-196 LEU 204 GLN 206 -0.88576
-197 LEU 204 VAL 207 -0.34317
-198 ALA 205 VAL 207 -0.64835
-199 SER 208 LYS 210 -0.96493
-200 SER 208 LEU 211 -0.44021
-201 GLN 209 LEU 211 -1.00813
-202 GLN 209 MET 212 -0.41046
-203 LYS 210 MET 212 -1.22445
-204 LYS 210 GLU 213 -0.53493
-205 LEU 211 GLU 213 -1.37062
-206 LEU 211 ILE 214 -0.77639
-207 MET 212 ILE 214 -1.37929
-208 MET 212 ALA 215 -0.58432
-209 GLU 213 ALA 215 -0.94506
-Helix 1 121 135
-Helix 2 136 160
-Helix 3 173 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 47 52 72 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 88 91 98 95
-antiparallel beta 8 94 100 115 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 48 53 73 68
- beta 53 56 67 64
- beta 89 92 99 96
- beta 95 101 116 110
- helix 122 136
- helix 137 161
- helix 174 191
- helix 194 209
- helix 210 216
- roznica 0.371758680433722 1
- roznica 0.372058172293928 1
- roznica 0.372357602796787 1
- roznica 0.372656736852110 1
- roznica 0.372955340210742 1
- roznica 0.373253179391722 1
- roznica 0.373550021561790 1
- roznica 0.373845634345257 1
- roznica 0.374139785620385 1
- roznica 0.374432243234350 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 VAL 20 LYS 59
- 54 VAL 20 ARG 60
- 55 THR 23 ILE 25
- 56 ALA 26 ASN 28
- 57 LYS 27 THR 29
- 58 THR 30 PRO 32
- 59 ILE 31 ILE 91
- 60 ILE 31 ASP 92
- 61 PRO 32 ASP 90
- 62 PRO 32 ILE 91
- 63 THR 33 PHE 89
- 64 THR 33 ASP 90
- 65 LYS 34 THR 88
- 66 LYS 34 PHE 89
- 67 HIS 35 VAL 87
- 68 HIS 35 THR 88
- 69 SER 36 GLU 86
- 70 SER 36 VAL 87
- 71 GLN 37 GLU 86
- 72 VAL 38 GLN 84
- 73 VAL 38 ASN 218
- 74 PHE 39 PRO 83
- 75 PHE 39 GLN 84
- 76 PHE 39 ASN 218
- 77 PHE 39 ARG 219
- 78 PHE 39 LEU 220
- 79 SER 40 ARG 80
- 80 SER 40 GLY 81
- 81 SER 40 MET 82
- 82 SER 40 PRO 83
- 83 SER 40 ARG 219
- 84 SER 40 LEU 220
- 85 THR 41 GLU 43
- 86 THR 41 ARG 80
- 87 THR 41 LEU 220
- 88 THR 41 LEU 221
- 89 ALA 42 ARG 80
- 90 GLU 43 ASN 45
- 91 GLU 43 PRO 79
- 92 ASP 44 GLN 46
- 93 ASP 44 PRO 77
- 94 ASP 44 ALA 78
- 95 ASP 44 PRO 79
- 96 ASN 45 SER 47
- 97 ASN 45 PRO 77
- 98 GLN 46 ALA 48
- 99 SER 47 ASP 73
-100 SER 47 GLY 74
-101 ALA 48 ASN 71
-102 ALA 48 LEU 72
-103 ALA 48 ASP 73
-104 ALA 48 THR 223
-105 VAL 49 PHE 70
-106 VAL 49 ASN 71
-107 VAL 49 LEU 222
-108 VAL 49 THR 223
-109 SER 50 GLN 69
-110 SER 50 PHE 70
-111 SER 50 ASN 71
-112 ILE 51 GLY 68
-113 ILE 51 GLN 69
-114 ILE 51 PHE 70
-115 HIS 52 SER 66
-116 HIS 52 LEU 67
-117 HIS 52 GLY 68
-118 HIS 52 GLN 69
-119 VAL 53 LYS 65
-120 VAL 53 SER 66
-121 VAL 53 LEU 67
-122 LEU 54 ASN 64
-123 LEU 54 LYS 65
-124 LEU 54 SER 66
-125 GLN 55 ASN 64
-126 GLY 56 ARG 58
-127 GLU 57 LYS 59
-128 ARG 58 ARG 60
-129 LYS 59 ALA 61
-130 ARG 60 ALA 62
-131 ARG 60 ASP 63
-132 ALA 61 ASP 63
-133 ALA 62 ASN 64
-134 LYS 65 LEU 67
-135 SER 66 GLY 68
-136 ILE 75 PRO 77
-137 ALA 78 ARG 80
-138 PRO 79 GLY 81
-139 ARG 80 MET 82
-140 GLY 81 PRO 83
-141 ILE 85 ALA 101
-142 ILE 85 LYS 102
-143 GLU 86 SER 100
-144 GLU 86 ALA 101
-145 VAL 87 VAL 99
-146 VAL 87 SER 100
-147 THR 88 HIS 98
-148 THR 88 VAL 99
-149 PHE 89 LEU 97
-150 PHE 89 HIS 98
-151 ASP 90 ILE 96
-152 ASP 90 LEU 97
-153 ILE 91 ALA 93
-154 ILE 91 ASP 94
-155 ILE 91 GLY 95
-156 ILE 91 ILE 96
-157 ILE 91 LEU 97
-158 ASP 92 ASP 94
-159 ASP 92 GLY 95
-160 ALA 93 GLY 95
-161 GLY 95 LYS 115
-162 ILE 96 THR 113
-163 ILE 96 ILE 114
-164 ILE 96 LYS 115
-165 LEU 97 ILE 112
-166 LEU 97 THR 113
-167 HIS 98 LYS 111
-168 HIS 98 ILE 112
-169 HIS 98 THR 113
-170 VAL 99 GLN 110
-171 VAL 99 LYS 111
-172 SER 100 GLU 109
-173 SER 100 GLN 110
-174 ALA 101 LYS 108
-175 ALA 101 GLU 109
-176 LYS 102 LYS 104
-177 LYS 102 SER 106
-178 LYS 102 GLY 107
-179 LYS 102 LYS 108
-180 ASP 103 ASN 105
-181 ASP 103 SER 106
-182 LYS 104 SER 106
-183 ASN 105 GLY 107
-184 ILE 114 ALA 116
-185 LYS 115 SER 117
-186 ALA 116 SER 118
-187 LEU 120 GLU 122
-188 LEU 120 ASP 123
-189 LEU 120 GLU 124
-190 ASN 121 ASP 123
-191 ASN 121 GLU 124
-192 ASN 121 ILE 125
-193 GLU 122 GLU 124
-194 GLU 122 ILE 125
-195 GLU 122 GLN 126
-196 ASP 123 ILE 125
-197 ASP 123 GLN 126
-198 ASP 123 LYS 127
-199 GLU 124 GLN 126
-200 GLU 124 LYS 127
-201 ILE 125 LYS 127
-202 ILE 125 MET 128
-203 GLN 126 MET 128
-204 GLN 126 VAL 129
-205 GLN 126 ARG 130
-206 LYS 127 VAL 129
-207 LYS 127 ARG 130
-208 LYS 127 ASP 131
-209 MET 128 ARG 130
-210 MET 128 ASP 131
-211 VAL 129 ASP 131
-212 VAL 129 ALA 132
-213 ARG 130 ALA 132
-214 ARG 130 GLU 133
-215 ASP 131 GLU 133
-216 ASP 131 ALA 134
-217 ASP 131 ASN 135
-218 ALA 132 ALA 134
-219 ALA 132 ASN 135
-220 GLU 133 ASN 135
-221 ALA 134 ALA 136
-222 ASN 135 GLU 137
-223 ASN 135 ALA 138
-224 ASN 135 ASP 139
-225 ALA 136 ALA 138
-226 ALA 136 ASP 139
-227 GLU 137 ASP 139
-228 GLU 137 ARG 140
-229 GLU 137 LYS 141
-230 ALA 138 ARG 140
-231 ALA 138 LYS 141
-232 ALA 138 PHE 142
-233 ASP 139 LYS 141
-234 ASP 139 PHE 142
-235 ASP 139 GLU 143
-236 ARG 140 PHE 142
-237 ARG 140 GLU 143
-238 LYS 141 GLU 143
-239 LYS 141 GLU 144
-240 PHE 142 GLU 144
-241 PHE 142 LEU 145
-242 GLU 143 LEU 145
-243 GLU 143 VAL 146
-244 GLU 144 VAL 146
-245 GLU 144 GLN 147
-246 LEU 145 GLN 147
-247 LEU 145 THR 148
-248 LEU 145 ARG 149
-249 VAL 146 THR 148
-250 VAL 146 ARG 149
-251 VAL 146 ASN 150
-252 GLN 147 ARG 149
-253 GLN 147 ASN 150
-254 THR 148 ASN 150
-255 THR 148 GLN 151
-256 ARG 149 GLN 151
-257 ARG 149 GLY 152
-258 ASN 150 GLY 152
-259 ASN 150 ASP 153
-260 GLN 151 ASP 153
-261 GLN 151 HIS 154
-262 GLN 151 LEU 155
-263 GLY 152 HIS 154
-264 GLY 152 LEU 155
-265 GLY 152 LEU 156
-266 ASP 153 LEU 155
-267 ASP 153 LEU 156
-268 ASP 153 HIS 157
-269 HIS 154 LEU 156
-270 HIS 154 HIS 157
-271 HIS 154 SER 158
-272 LEU 155 HIS 157
-273 LEU 155 SER 158
-274 LEU 155 THR 159
-275 LEU 156 SER 158
-276 LEU 156 THR 159
-277 HIS 157 THR 159
-278 HIS 157 ARG 160
-279 SER 158 ARG 160
-280 SER 158 LYS 161
-281 SER 158 GLN 162
-282 THR 159 LYS 161
-283 THR 159 GLN 162
-284 ARG 160 GLN 162
-285 ARG 160 VAL 163
-286 LYS 161 VAL 163
-287 LYS 161 GLU 164
-288 GLN 162 GLU 164
-289 GLN 162 GLU 165
-290 VAL 163 GLU 165
-291 VAL 163 ALA 166
-292 GLU 164 ALA 166
-293 GLU 165 GLY 167
-294 ALA 166 ASP 168
-295 ALA 166 LYS 169
-296 GLY 167 LYS 169
-297 ASP 168 LEU 170
-298 LEU 170 ALA 172
-299 LEU 170 ASP 173
-300 LEU 170 ASP 174
-301 PRO 171 ASP 173
-302 PRO 171 ASP 174
-303 PRO 171 LYS 175
-304 ALA 172 ASP 174
-305 ALA 172 LYS 175
-306 ASP 173 LYS 175
-307 ASP 173 THR 176
-308 ASP 174 THR 176
-309 ASP 174 ALA 177
-310 LYS 175 ALA 177
-311 LYS 175 ILE 178
-312 THR 176 ILE 178
-313 THR 176 GLU 179
-314 ALA 177 GLU 179
-315 ALA 177 SER 180
-316 ALA 177 ALA 181
-317 ILE 178 SER 180
-318 ILE 178 ALA 181
-319 ILE 178 LEU 182
-320 GLU 179 ALA 181
-321 GLU 179 LEU 182
-322 SER 180 LEU 182
-323 SER 180 THR 183
-324 ALA 181 THR 183
-325 ALA 181 ALA 184
-326 LEU 182 ALA 184
-327 LEU 182 LEU 185
-328 THR 183 LEU 185
-329 THR 183 GLU 186
-330 THR 183 THR 187
-331 ALA 184 GLU 186
-332 ALA 184 THR 187
-333 ALA 184 ALA 188
-334 LEU 185 THR 187
-335 LEU 185 ALA 188
-336 GLU 186 ALA 188
-337 GLU 186 LEU 189
-338 THR 187 LEU 189
-339 THR 187 LYS 190
-340 ALA 188 LYS 190
-341 LEU 189 GLY 191
-342 GLY 191 ASP 193
-343 GLU 192 LYS 194
-344 ASP 193 ALA 195
-345 ASP 193 ALA 196
-346 LYS 194 ALA 196
-347 LYS 194 ILE 197
-348 LYS 194 GLU 198
-349 ALA 195 ILE 197
-350 ALA 195 GLU 198
-351 ALA 195 ALA 199
-352 ALA 196 GLU 198
-353 ALA 196 ALA 199
-354 ALA 196 LYS 200
-355 ILE 197 ALA 199
-356 ILE 197 LYS 200
-357 ILE 197 MET 201
-358 GLU 198 LYS 200
-359 GLU 198 MET 201
-360 ALA 199 MET 201
-361 ALA 199 GLN 202
-362 LYS 200 GLN 202
-363 LYS 200 GLU 203
-364 MET 201 GLU 203
-365 MET 201 LEU 204
-366 MET 201 ALA 205
-367 GLN 202 LEU 204
-368 GLN 202 ALA 205
-369 GLN 202 GLN 206
-370 GLU 203 ALA 205
-371 GLU 203 GLN 206
-372 LEU 204 GLN 206
-373 LEU 204 VAL 207
-374 ALA 205 VAL 207
-375 GLN 206 SER 208
-376 VAL 207 GLN 209
-377 SER 208 LYS 210
-378 SER 208 LEU 211
-379 GLN 209 LEU 211
-380 GLN 209 MET 212
-381 LYS 210 MET 212
-382 LYS 210 GLU 213
-383 LYS 210 ILE 214
-384 LEU 211 GLU 213
-385 LEU 211 ILE 214
-386 LEU 211 ALA 215
-387 MET 212 ILE 214
-388 MET 212 ALA 215
-389 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -212.251393313650
- VDW energy between peptide-group centers: -391.562949548879
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.41809
- 2 VAL 7 ASN 28 -0.54940
- 3 VAL 7 THR 29 -0.54482
- 4 PRO 9 LYS 27 -0.37555
- 5 LEU 10 ALA 26 -0.39968
- 6 LEU 10 GLN 55 -0.49858
- 7 LEU 10 GLY 56 -0.31038
- 8 SER 11 ILE 25 -0.71764
- 9 SER 11 GLN 55 -0.85424
- 10 LEU 12 THR 23 -0.47822
- 11 LEU 12 LEU 24 -0.39087
- 12 LEU 12 LEU 54 -0.66350
- 13 GLY 13 MET 21 -0.36741
- 14 GLY 13 THR 22 -0.45849
- 15 GLY 13 VAL 53 -0.56289
- 16 ILE 14 MET 21 -0.45063
- 17 GLU 15 GLY 19 -0.43327
- 18 GLU 15 VAL 20 -0.86649
- 19 THR 16 GLY 18 -1.12394
- 20 GLY 19 ARG 60 -0.63749
- 21 VAL 20 LYS 59 -0.42768
- 22 VAL 20 ARG 60 -0.55657
- 23 ALA 26 ASN 28 -0.50373
- 24 PRO 32 ILE 91 -0.34957
- 25 THR 33 ASP 90 -0.48018
- 26 LYS 34 THR 88 -0.31067
- 27 LYS 34 PHE 89 -0.48695
- 28 HIS 35 THR 88 -0.45003
- 29 SER 36 VAL 87 -0.37612
- 30 PHE 39 ARG 219 -0.68903
- 31 SER 40 LEU 220 -0.35834
- 32 THR 41 ARG 80 -0.30053
- 33 THR 41 LEU 220 -0.32934
- 34 GLU 43 ASN 45 -0.76906
- 35 GLU 43 PRO 79 -0.52132
- 36 SER 47 ASP 73 -0.33337
- 37 SER 47 GLY 74 -0.33628
- 38 ALA 48 LEU 72 -0.50144
- 39 VAL 49 THR 223 -0.74356
- 40 SER 50 PHE 70 -0.84802
- 41 ILE 51 GLN 69 -1.05093
- 42 HIS 52 GLY 68 -0.57259
- 43 VAL 53 SER 66 -0.82994
- 44 LEU 54 ASN 64 -0.32363
- 45 LEU 54 LYS 65 -0.54251
- 46 GLN 55 ASN 64 -0.30083
- 47 ARG 60 ALA 62 -0.88889
- 48 ALA 61 ASP 63 -0.94675
- 49 ILE 85 ALA 101 -0.38469
- 50 GLU 86 ALA 101 -0.31763
- 51 PHE 89 HIS 98 -0.39686
- 52 ASP 90 LEU 97 -0.59636
- 53 ILE 91 GLY 95 -0.44036
- 54 ILE 91 ILE 96 -0.45351
- 55 ASP 92 ASP 94 -0.79699
- 56 GLY 95 LYS 115 -0.30926
- 57 ILE 96 ILE 114 -0.35525
- 58 LEU 97 THR 113 -0.60305
- 59 HIS 98 ILE 112 -0.62067
- 60 VAL 99 LYS 111 -0.50421
- 61 SER 100 GLU 109 -0.34277
- 62 SER 100 GLN 110 -0.56135
- 63 ALA 101 LYS 108 -0.30743
- 64 ALA 101 GLU 109 -0.30046
- 65 LYS 102 GLY 107 -0.44881
- 66 ASP 103 ASN 105 -0.76595
- 67 LYS 115 SER 117 -0.91360
- 68 LEU 120 GLU 124 -0.45225
- 69 ASN 121 ASP 123 -1.03216
- 70 ASN 121 GLU 124 -0.63447
- 71 GLU 122 GLU 124 -1.58251
- 72 GLU 122 ILE 125 -0.61989
- 73 ASP 123 ILE 125 -1.17108
- 74 ASP 123 GLN 126 -0.57452
- 75 GLU 124 GLN 126 -1.57813
- 76 GLU 124 LYS 127 -0.67846
- 77 ILE 125 LYS 127 -1.37772
- 78 ILE 125 MET 128 -0.37726
- 79 GLN 126 MET 128 -1.15139
- 80 GLN 126 VAL 129 -0.61335
- 81 LYS 127 VAL 129 -1.46759
- 82 LYS 127 ARG 130 -0.48514
- 83 MET 128 ARG 130 -0.77335
- 84 MET 128 ASP 131 -0.43712
- 85 VAL 129 ASP 131 -1.11461
- 86 VAL 129 ALA 132 -0.30578
- 87 ARG 130 ALA 132 -0.60111
- 88 ARG 130 GLU 133 -0.30248
- 89 ASP 131 GLU 133 -1.37431
- 90 ASP 131 ALA 134 -0.44289
- 91 ALA 132 ALA 134 -0.89803
- 92 ALA 132 ASN 135 -0.54363
- 93 GLU 133 ASN 135 -1.33548
- 94 ASN 135 GLU 137 -1.37816
- 95 ASN 135 ALA 138 -0.53931
- 96 ALA 136 ALA 138 -1.04172
- 97 ALA 136 ASP 139 -0.48998
- 98 GLU 137 ASP 139 -1.58498
- 99 GLU 137 ARG 140 -0.52081
-100 ALA 138 ARG 140 -1.12551
-101 ALA 138 LYS 141 -0.56869
-102 ASP 139 LYS 141 -1.25280
-103 ASP 139 PHE 142 -0.45916
-104 ARG 140 PHE 142 -0.83177
-105 ARG 140 GLU 143 -0.53956
-106 LYS 141 GLU 143 -1.55884
-107 LYS 141 GLU 144 -0.41867
-108 PHE 142 GLU 144 -0.81645
-109 PHE 142 LEU 145 -0.36666
-110 GLU 143 LEU 145 -1.47308
-111 GLU 143 VAL 146 -0.40583
-112 GLU 144 VAL 146 -0.75120
-113 GLU 144 GLN 147 -0.35972
-114 LEU 145 GLN 147 -1.09340
-115 LEU 145 THR 148 -0.40615
-116 VAL 146 THR 148 -0.74392
-117 VAL 146 ARG 149 -0.44766
-118 GLN 147 ARG 149 -1.17219
-119 GLN 147 ASN 150 -0.41068
-120 THR 148 ASN 150 -0.85054
-121 THR 148 GLN 151 -0.31166
-122 ARG 149 GLN 151 -1.35648
-123 ARG 149 GLY 152 -0.45396
-124 ASN 150 GLY 152 -1.02475
-125 ASN 150 ASP 153 -0.36411
-126 GLN 151 ASP 153 -1.09925
-127 GLN 151 HIS 154 -0.57757
-128 GLY 152 HIS 154 -1.70690
-129 GLY 152 LEU 155 -0.82692
-130 ASP 153 LEU 155 -1.38854
-131 ASP 153 LEU 156 -0.64059
-132 HIS 154 LEU 156 -1.14864
-133 HIS 154 HIS 157 -0.59866
-134 LEU 155 HIS 157 -1.06175
-135 LEU 155 SER 158 -0.49912
-136 LEU 156 SER 158 -0.90681
-137 LEU 156 THR 159 -0.49295
-138 HIS 157 THR 159 -0.96062
-139 SER 158 ARG 160 -0.56603
-140 SER 158 LYS 161 -0.39892
-141 THR 159 LYS 161 -1.33064
-142 THR 159 GLN 162 -0.36140
-143 ARG 160 GLN 162 -0.58139
-144 LYS 161 VAL 163 -1.28702
-145 LYS 161 GLU 164 -0.47166
-146 GLN 162 GLU 164 -0.97725
-147 GLN 162 GLU 165 -0.39321
-148 VAL 163 GLU 165 -1.25911
-149 VAL 163 ALA 166 -0.42559
-150 GLU 164 ALA 166 -1.13689
-151 ALA 166 ASP 168 -0.90573
-152 ALA 166 LYS 169 -0.44130
-153 GLY 167 LYS 169 -0.66816
-154 PRO 171 ASP 173 -1.31713
-155 PRO 171 ASP 174 -0.66097
-156 ALA 172 ASP 174 -1.30722
-157 ALA 172 LYS 175 -0.47551
-158 ASP 173 LYS 175 -0.88817
-159 ASP 174 THR 176 -0.84560
-160 ASP 174 ALA 177 -0.33905
-161 LYS 175 ALA 177 -0.92076
-162 LYS 175 ILE 178 -0.41611
-163 THR 176 ILE 178 -0.94333
-164 THR 176 GLU 179 -0.37270
-165 ALA 177 GLU 179 -0.98626
-166 ALA 177 SER 180 -0.50747
-167 ILE 178 SER 180 -1.37084
-168 ILE 178 ALA 181 -0.63122
-169 GLU 179 ALA 181 -1.17289
-170 GLU 179 LEU 182 -0.46071
-171 SER 180 LEU 182 -1.05934
-172 SER 180 THR 183 -0.42160
-173 ALA 181 THR 183 -1.05480
-174 ALA 181 ALA 184 -0.47923
-175 LEU 182 ALA 184 -1.16171
-176 LEU 182 LEU 185 -0.48870
-177 THR 183 LEU 185 -1.13238
-178 THR 183 GLU 186 -0.44893
-179 ALA 184 GLU 186 -1.15715
-180 ALA 184 THR 187 -0.64925
-181 LEU 185 THR 187 -1.50063
-182 LEU 185 ALA 188 -0.63905
-183 GLU 186 ALA 188 -1.18298
-184 GLU 186 LEU 189 -0.37562
-185 THR 187 LEU 189 -1.00440
-186 ALA 188 LYS 190 -0.66470
-187 ASP 193 ALA 195 -1.01400
-188 ASP 193 ALA 196 -0.39783
-189 LYS 194 ALA 196 -1.17491
-190 LYS 194 ILE 197 -0.60252
-191 ALA 195 ILE 197 -1.32744
-192 ALA 195 GLU 198 -0.81065
-193 ALA 196 GLU 198 -1.41832
-194 ALA 196 ALA 199 -0.54715
-195 ILE 197 ALA 199 -1.00315
-196 ILE 197 LYS 200 -0.53050
-197 GLU 198 LYS 200 -1.23241
-198 GLU 198 MET 201 -0.38862
-199 ALA 199 MET 201 -0.82350
-200 ALA 199 GLN 202 -0.37443
-201 LYS 200 GLN 202 -1.41700
-202 LYS 200 GLU 203 -0.51556
-203 MET 201 GLU 203 -1.22654
-204 MET 201 LEU 204 -0.59307
-205 GLN 202 LEU 204 -1.67169
-206 GLN 202 ALA 205 -0.87213
-207 GLU 203 ALA 205 -1.48082
-208 GLU 203 GLN 206 -0.39113
-209 LEU 204 GLN 206 -0.88252
-210 LEU 204 VAL 207 -0.34000
-211 ALA 205 VAL 207 -0.64170
-212 SER 208 LYS 210 -0.97019
-213 SER 208 LEU 211 -0.44171
-214 GLN 209 LEU 211 -1.01215
-215 GLN 209 MET 212 -0.41030
-216 LYS 210 MET 212 -1.22260
-217 LYS 210 GLU 213 -0.53532
-218 LEU 211 GLU 213 -1.38336
-219 LEU 211 ILE 214 -0.78403
-220 MET 212 ILE 214 -1.39444
-221 MET 212 ALA 215 -0.58581
-222 GLU 213 ALA 215 -0.94173
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.41809
- 2 VAL 7 ASN 28 -0.54940
- 3 PRO 9 LYS 27 -0.37555
- 4 LEU 10 ALA 26 -0.39968
- 5 LEU 10 GLY 56 -0.31038
- 6 SER 11 ILE 25 -0.71764
- 7 SER 11 GLN 55 -0.85424
- 8 LEU 12 THR 23 -0.47822
- 9 LEU 12 LEU 54 -0.66350
- 10 GLY 13 THR 22 -0.45849
- 11 GLY 13 VAL 53 -0.56289
- 12 ILE 14 MET 21 -0.45063
- 13 GLU 15 VAL 20 -0.86649
- 14 THR 16 GLY 18 -1.12394
- 15 GLY 19 ARG 60 -0.63749
- 16 VAL 20 LYS 59 -0.42768
- 17 ALA 26 ASN 28 -0.50373
- 18 PRO 32 ILE 91 -0.34957
- 19 THR 33 ASP 90 -0.48018
- 20 LYS 34 PHE 89 -0.48695
- 21 HIS 35 THR 88 -0.45003
- 22 SER 36 VAL 87 -0.37612
- 23 PHE 39 ARG 219 -0.68903
- 24 SER 40 LEU 220 -0.35834
- 25 THR 41 ARG 80 -0.30053
- 26 GLU 43 ASN 45 -0.76906
- 27 GLU 43 PRO 79 -0.52132
- 28 SER 47 GLY 74 -0.33628
- 29 ALA 48 LEU 72 -0.50144
- 30 VAL 49 THR 223 -0.74356
- 31 SER 50 PHE 70 -0.84802
- 32 ILE 51 GLN 69 -1.05093
- 33 HIS 52 GLY 68 -0.57259
- 34 VAL 53 SER 66 -0.82994
- 35 LEU 54 LYS 65 -0.54251
- 36 GLN 55 ASN 64 -0.30083
- 37 ARG 60 ALA 62 -0.88889
- 38 ALA 61 ASP 63 -0.94675
- 39 ILE 85 ALA 101 -0.38469
- 40 PHE 89 HIS 98 -0.39686
- 41 ASP 90 LEU 97 -0.59636
- 42 ILE 91 ILE 96 -0.45351
- 43 ASP 92 ASP 94 -0.79699
- 44 GLY 95 LYS 115 -0.30926
- 45 ILE 96 ILE 114 -0.35525
- 46 LEU 97 THR 113 -0.60305
- 47 HIS 98 ILE 112 -0.62067
- 48 VAL 99 LYS 111 -0.50421
- 49 SER 100 GLN 110 -0.56135
- 50 ALA 101 LYS 108 -0.30743
- 51 LYS 102 GLY 107 -0.44881
- 52 ASP 103 ASN 105 -0.76595
- 53 LYS 115 SER 117 -0.91360
- 54 LEU 120 GLU 124 -0.45225
- 55 ASN 121 ASP 123 -1.03216
- 56 ASN 121 GLU 124 -0.63447
- 57 GLU 122 GLU 124 -1.58251
- 58 GLU 122 ILE 125 -0.61989
- 59 ASP 123 ILE 125 -1.17108
- 60 ASP 123 GLN 126 -0.57452
- 61 GLU 124 GLN 126 -1.57813
- 62 GLU 124 LYS 127 -0.67846
- 63 ILE 125 LYS 127 -1.37772
- 64 ILE 125 MET 128 -0.37726
- 65 GLN 126 MET 128 -1.15139
- 66 GLN 126 VAL 129 -0.61335
- 67 LYS 127 VAL 129 -1.46759
- 68 LYS 127 ARG 130 -0.48514
- 69 MET 128 ARG 130 -0.77335
- 70 MET 128 ASP 131 -0.43712
- 71 VAL 129 ASP 131 -1.11461
- 72 VAL 129 ALA 132 -0.30578
- 73 ARG 130 ALA 132 -0.60111
- 74 ARG 130 GLU 133 -0.30248
- 75 ASP 131 GLU 133 -1.37431
- 76 ASP 131 ALA 134 -0.44289
- 77 ALA 132 ALA 134 -0.89803
- 78 ALA 132 ASN 135 -0.54363
- 79 GLU 133 ASN 135 -1.33548
- 80 ASN 135 GLU 137 -1.37816
- 81 ASN 135 ALA 138 -0.53931
- 82 ALA 136 ALA 138 -1.04172
- 83 ALA 136 ASP 139 -0.48998
- 84 GLU 137 ASP 139 -1.58498
- 85 GLU 137 ARG 140 -0.52081
- 86 ALA 138 ARG 140 -1.12551
- 87 ALA 138 LYS 141 -0.56869
- 88 ASP 139 LYS 141 -1.25280
- 89 ASP 139 PHE 142 -0.45916
- 90 ARG 140 PHE 142 -0.83177
- 91 ARG 140 GLU 143 -0.53956
- 92 LYS 141 GLU 143 -1.55884
- 93 LYS 141 GLU 144 -0.41867
- 94 PHE 142 GLU 144 -0.81645
- 95 PHE 142 LEU 145 -0.36666
- 96 GLU 143 LEU 145 -1.47308
- 97 GLU 143 VAL 146 -0.40583
- 98 GLU 144 VAL 146 -0.75120
- 99 GLU 144 GLN 147 -0.35972
-100 LEU 145 GLN 147 -1.09340
-101 LEU 145 THR 148 -0.40615
-102 VAL 146 THR 148 -0.74392
-103 VAL 146 ARG 149 -0.44766
-104 GLN 147 ARG 149 -1.17219
-105 GLN 147 ASN 150 -0.41068
-106 THR 148 ASN 150 -0.85054
-107 THR 148 GLN 151 -0.31166
-108 ARG 149 GLN 151 -1.35648
-109 ARG 149 GLY 152 -0.45396
-110 ASN 150 GLY 152 -1.02475
-111 ASN 150 ASP 153 -0.36411
-112 GLN 151 ASP 153 -1.09925
-113 GLN 151 HIS 154 -0.57757
-114 GLY 152 HIS 154 -1.70690
-115 GLY 152 LEU 155 -0.82692
-116 ASP 153 LEU 155 -1.38854
-117 ASP 153 LEU 156 -0.64059
-118 HIS 154 LEU 156 -1.14864
-119 HIS 154 HIS 157 -0.59866
-120 LEU 155 HIS 157 -1.06175
-121 LEU 155 SER 158 -0.49912
-122 LEU 156 SER 158 -0.90681
-123 LEU 156 THR 159 -0.49295
-124 HIS 157 THR 159 -0.96062
-125 SER 158 ARG 160 -0.56603
-126 SER 158 LYS 161 -0.39892
-127 THR 159 LYS 161 -1.33064
-128 THR 159 GLN 162 -0.36140
-129 ARG 160 GLN 162 -0.58139
-130 LYS 161 VAL 163 -1.28702
-131 LYS 161 GLU 164 -0.47166
-132 GLN 162 GLU 164 -0.97725
-133 GLN 162 GLU 165 -0.39321
-134 VAL 163 GLU 165 -1.25911
-135 VAL 163 ALA 166 -0.42559
-136 GLU 164 ALA 166 -1.13689
-137 ALA 166 ASP 168 -0.90573
-138 ALA 166 LYS 169 -0.44130
-139 GLY 167 LYS 169 -0.66816
-140 PRO 171 ASP 173 -1.31713
-141 PRO 171 ASP 174 -0.66097
-142 ALA 172 ASP 174 -1.30722
-143 ALA 172 LYS 175 -0.47551
-144 ASP 173 LYS 175 -0.88817
-145 ASP 174 THR 176 -0.84560
-146 ASP 174 ALA 177 -0.33905
-147 LYS 175 ALA 177 -0.92076
-148 LYS 175 ILE 178 -0.41611
-149 THR 176 ILE 178 -0.94333
-150 THR 176 GLU 179 -0.37270
-151 ALA 177 GLU 179 -0.98626
-152 ALA 177 SER 180 -0.50747
-153 ILE 178 SER 180 -1.37084
-154 ILE 178 ALA 181 -0.63122
-155 GLU 179 ALA 181 -1.17289
-156 GLU 179 LEU 182 -0.46071
-157 SER 180 LEU 182 -1.05934
-158 SER 180 THR 183 -0.42160
-159 ALA 181 THR 183 -1.05480
-160 ALA 181 ALA 184 -0.47923
-161 LEU 182 ALA 184 -1.16171
-162 LEU 182 LEU 185 -0.48870
-163 THR 183 LEU 185 -1.13238
-164 THR 183 GLU 186 -0.44893
-165 ALA 184 GLU 186 -1.15715
-166 ALA 184 THR 187 -0.64925
-167 LEU 185 THR 187 -1.50063
-168 LEU 185 ALA 188 -0.63905
-169 GLU 186 ALA 188 -1.18298
-170 GLU 186 LEU 189 -0.37562
-171 THR 187 LEU 189 -1.00440
-172 ALA 188 LYS 190 -0.66470
-173 ASP 193 ALA 195 -1.01400
-174 ASP 193 ALA 196 -0.39783
-175 LYS 194 ALA 196 -1.17491
-176 LYS 194 ILE 197 -0.60252
-177 ALA 195 ILE 197 -1.32744
-178 ALA 195 GLU 198 -0.81065
-179 ALA 196 GLU 198 -1.41832
-180 ALA 196 ALA 199 -0.54715
-181 ILE 197 ALA 199 -1.00315
-182 ILE 197 LYS 200 -0.53050
-183 GLU 198 LYS 200 -1.23241
-184 GLU 198 MET 201 -0.38862
-185 ALA 199 MET 201 -0.82350
-186 ALA 199 GLN 202 -0.37443
-187 LYS 200 GLN 202 -1.41700
-188 LYS 200 GLU 203 -0.51556
-189 MET 201 GLU 203 -1.22654
-190 MET 201 LEU 204 -0.59307
-191 GLN 202 LEU 204 -1.67169
-192 GLN 202 ALA 205 -0.87213
-193 GLU 203 ALA 205 -1.48082
-194 GLU 203 GLN 206 -0.39113
-195 LEU 204 GLN 206 -0.88252
-196 LEU 204 VAL 207 -0.34000
-197 ALA 205 VAL 207 -0.64170
-198 SER 208 LYS 210 -0.97019
-199 SER 208 LEU 211 -0.44171
-200 GLN 209 LEU 211 -1.01215
-201 GLN 209 MET 212 -0.41030
-202 LYS 210 MET 212 -1.22260
-203 LYS 210 GLU 213 -0.53532
-204 LEU 211 GLU 213 -1.38336
-205 LEU 211 ILE 214 -0.78403
-206 MET 212 ILE 214 -1.39444
-207 MET 212 ALA 215 -0.58581
-208 GLU 213 ALA 215 -0.94173
-Helix 1 121 135
-Helix 2 136 160
-Helix 3 173 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 88 91 98 95
-antiparallel beta 8 94 100 115 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 89 92 99 96
- beta 95 101 116 110
- helix 122 136
- helix 137 161
- helix 174 191
- helix 194 209
- helix 210 216
- roznica 0.374722775477341 1
- roznica 0.375011148527478 1
- roznica 0.375297128382784 1
- roznica 0.375580479793740 1
- roznica 0.375860965963024 1
- roznica 0.376138348271239 1
- roznica 0.376412386045256 1
- roznica 0.376682836348403 1
- roznica 0.376949453854060 1
- roznica 0.377211990764834 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 VAL 20 LYS 59
- 54 VAL 20 ARG 60
- 55 THR 23 ILE 25
- 56 ALA 26 ASN 28
- 57 LYS 27 THR 29
- 58 THR 30 PRO 32
- 59 ILE 31 ILE 91
- 60 ILE 31 ASP 92
- 61 PRO 32 ASP 90
- 62 PRO 32 ILE 91
- 63 THR 33 PHE 89
- 64 THR 33 ASP 90
- 65 LYS 34 THR 88
- 66 LYS 34 PHE 89
- 67 HIS 35 VAL 87
- 68 HIS 35 THR 88
- 69 SER 36 GLU 86
- 70 SER 36 VAL 87
- 71 GLN 37 GLU 86
- 72 VAL 38 GLN 84
- 73 VAL 38 ASN 218
- 74 PHE 39 PRO 83
- 75 PHE 39 GLN 84
- 76 PHE 39 ASN 218
- 77 PHE 39 ARG 219
- 78 PHE 39 LEU 220
- 79 SER 40 ARG 80
- 80 SER 40 GLY 81
- 81 SER 40 MET 82
- 82 SER 40 PRO 83
- 83 SER 40 ARG 219
- 84 SER 40 LEU 220
- 85 THR 41 ARG 80
- 86 THR 41 LEU 220
- 87 THR 41 LEU 221
- 88 ALA 42 ARG 80
- 89 GLU 43 ASN 45
- 90 GLU 43 PRO 79
- 91 ASP 44 GLN 46
- 92 ASP 44 PRO 77
- 93 ASP 44 ALA 78
- 94 ASP 44 PRO 79
- 95 ASN 45 SER 47
- 96 ASN 45 PRO 77
- 97 GLN 46 ALA 48
- 98 SER 47 ASP 73
- 99 SER 47 GLY 74
-100 ALA 48 ASN 71
-101 ALA 48 LEU 72
-102 ALA 48 ASP 73
-103 ALA 48 THR 223
-104 VAL 49 PHE 70
-105 VAL 49 ASN 71
-106 VAL 49 LEU 222
-107 VAL 49 THR 223
-108 SER 50 GLN 69
-109 SER 50 PHE 70
-110 SER 50 ASN 71
-111 ILE 51 GLY 68
-112 ILE 51 GLN 69
-113 ILE 51 PHE 70
-114 HIS 52 SER 66
-115 HIS 52 LEU 67
-116 HIS 52 GLY 68
-117 HIS 52 GLN 69
-118 VAL 53 LYS 65
-119 VAL 53 SER 66
-120 VAL 53 LEU 67
-121 LEU 54 ASN 64
-122 LEU 54 LYS 65
-123 LEU 54 SER 66
-124 GLN 55 ASN 64
-125 GLY 56 ARG 58
-126 GLU 57 LYS 59
-127 ARG 58 ARG 60
-128 LYS 59 ALA 61
-129 ARG 60 ALA 62
-130 ARG 60 ASP 63
-131 ALA 61 ASP 63
-132 ALA 62 ASN 64
-133 LYS 65 LEU 67
-134 SER 66 GLY 68
-135 ILE 75 PRO 77
-136 ALA 78 ARG 80
-137 PRO 79 GLY 81
-138 ARG 80 MET 82
-139 GLY 81 PRO 83
-140 ILE 85 ALA 101
-141 ILE 85 LYS 102
-142 GLU 86 SER 100
-143 GLU 86 ALA 101
-144 VAL 87 VAL 99
-145 VAL 87 SER 100
-146 THR 88 HIS 98
-147 THR 88 VAL 99
-148 PHE 89 LEU 97
-149 PHE 89 HIS 98
-150 ASP 90 ILE 96
-151 ASP 90 LEU 97
-152 ILE 91 ALA 93
-153 ILE 91 ASP 94
-154 ILE 91 GLY 95
-155 ILE 91 ILE 96
-156 ILE 91 LEU 97
-157 ASP 92 ASP 94
-158 ASP 92 GLY 95
-159 ALA 93 GLY 95
-160 GLY 95 LYS 115
-161 ILE 96 THR 113
-162 ILE 96 ILE 114
-163 ILE 96 LYS 115
-164 LEU 97 ILE 112
-165 LEU 97 THR 113
-166 HIS 98 LYS 111
-167 HIS 98 ILE 112
-168 HIS 98 THR 113
-169 VAL 99 GLN 110
-170 VAL 99 LYS 111
-171 SER 100 GLU 109
-172 SER 100 GLN 110
-173 ALA 101 LYS 108
-174 ALA 101 GLU 109
-175 LYS 102 LYS 104
-176 LYS 102 SER 106
-177 LYS 102 GLY 107
-178 LYS 102 LYS 108
-179 ASP 103 ASN 105
-180 ASP 103 SER 106
-181 LYS 104 SER 106
-182 ASN 105 GLY 107
-183 ILE 114 ALA 116
-184 LYS 115 SER 117
-185 ALA 116 SER 118
-186 LEU 120 GLU 122
-187 LEU 120 ASP 123
-188 LEU 120 GLU 124
-189 ASN 121 ASP 123
-190 ASN 121 GLU 124
-191 ASN 121 ILE 125
-192 GLU 122 GLU 124
-193 GLU 122 ILE 125
-194 GLU 122 GLN 126
-195 ASP 123 ILE 125
-196 ASP 123 GLN 126
-197 ASP 123 LYS 127
-198 GLU 124 GLN 126
-199 GLU 124 LYS 127
-200 ILE 125 LYS 127
-201 ILE 125 MET 128
-202 GLN 126 MET 128
-203 GLN 126 VAL 129
-204 GLN 126 ARG 130
-205 LYS 127 VAL 129
-206 LYS 127 ARG 130
-207 LYS 127 ASP 131
-208 MET 128 ARG 130
-209 MET 128 ASP 131
-210 VAL 129 ASP 131
-211 VAL 129 ALA 132
-212 ARG 130 ALA 132
-213 ARG 130 GLU 133
-214 ASP 131 GLU 133
-215 ASP 131 ALA 134
-216 ASP 131 ASN 135
-217 ALA 132 ALA 134
-218 ALA 132 ASN 135
-219 GLU 133 ASN 135
-220 ALA 134 ALA 136
-221 ASN 135 GLU 137
-222 ASN 135 ALA 138
-223 ALA 136 ALA 138
-224 ALA 136 ASP 139
-225 GLU 137 ASP 139
-226 GLU 137 ARG 140
-227 GLU 137 LYS 141
-228 ALA 138 ARG 140
-229 ALA 138 LYS 141
-230 ALA 138 PHE 142
-231 ASP 139 LYS 141
-232 ASP 139 PHE 142
-233 ASP 139 GLU 143
-234 ARG 140 PHE 142
-235 ARG 140 GLU 143
-236 ARG 140 GLU 144
-237 LYS 141 GLU 143
-238 LYS 141 GLU 144
-239 PHE 142 GLU 144
-240 PHE 142 LEU 145
-241 GLU 143 LEU 145
-242 GLU 143 VAL 146
-243 GLU 144 VAL 146
-244 GLU 144 GLN 147
-245 LEU 145 GLN 147
-246 LEU 145 THR 148
-247 LEU 145 ARG 149
-248 VAL 146 THR 148
-249 VAL 146 ARG 149
-250 VAL 146 ASN 150
-251 GLN 147 ARG 149
-252 GLN 147 ASN 150
-253 THR 148 ASN 150
-254 THR 148 GLN 151
-255 ARG 149 GLN 151
-256 ARG 149 GLY 152
-257 ASN 150 GLY 152
-258 ASN 150 ASP 153
-259 GLN 151 ASP 153
-260 GLN 151 HIS 154
-261 GLN 151 LEU 155
-262 GLY 152 HIS 154
-263 GLY 152 LEU 155
-264 GLY 152 LEU 156
-265 ASP 153 LEU 155
-266 ASP 153 LEU 156
-267 ASP 153 HIS 157
-268 HIS 154 LEU 156
-269 HIS 154 HIS 157
-270 HIS 154 SER 158
-271 LEU 155 HIS 157
-272 LEU 155 SER 158
-273 LEU 155 THR 159
-274 LEU 156 SER 158
-275 LEU 156 THR 159
-276 HIS 157 THR 159
-277 HIS 157 ARG 160
-278 SER 158 ARG 160
-279 SER 158 LYS 161
-280 SER 158 GLN 162
-281 THR 159 LYS 161
-282 THR 159 GLN 162
-283 ARG 160 GLN 162
-284 ARG 160 VAL 163
-285 LYS 161 VAL 163
-286 LYS 161 GLU 164
-287 GLN 162 GLU 164
-288 GLN 162 GLU 165
-289 VAL 163 GLU 165
-290 VAL 163 ALA 166
-291 GLU 164 ALA 166
-292 GLU 165 GLY 167
-293 ALA 166 ASP 168
-294 ALA 166 LYS 169
-295 GLY 167 LYS 169
-296 ASP 168 LEU 170
-297 LEU 170 ALA 172
-298 LEU 170 ASP 173
-299 LEU 170 ASP 174
-300 PRO 171 ASP 173
-301 PRO 171 ASP 174
-302 PRO 171 LYS 175
-303 ALA 172 ASP 174
-304 ALA 172 LYS 175
-305 ASP 173 LYS 175
-306 ASP 173 THR 176
-307 ASP 174 THR 176
-308 ASP 174 ALA 177
-309 LYS 175 ALA 177
-310 LYS 175 ILE 178
-311 THR 176 ILE 178
-312 THR 176 GLU 179
-313 ALA 177 GLU 179
-314 ALA 177 SER 180
-315 ALA 177 ALA 181
-316 ILE 178 SER 180
-317 ILE 178 ALA 181
-318 ILE 178 LEU 182
-319 GLU 179 ALA 181
-320 GLU 179 LEU 182
-321 SER 180 LEU 182
-322 SER 180 THR 183
-323 ALA 181 THR 183
-324 ALA 181 ALA 184
-325 LEU 182 ALA 184
-326 LEU 182 LEU 185
-327 THR 183 LEU 185
-328 THR 183 GLU 186
-329 THR 183 THR 187
-330 ALA 184 GLU 186
-331 ALA 184 THR 187
-332 ALA 184 ALA 188
-333 LEU 185 THR 187
-334 LEU 185 ALA 188
-335 GLU 186 ALA 188
-336 GLU 186 LEU 189
-337 THR 187 LEU 189
-338 THR 187 LYS 190
-339 ALA 188 LYS 190
-340 LEU 189 GLY 191
-341 GLY 191 ASP 193
-342 GLU 192 LYS 194
-343 ASP 193 ALA 195
-344 ASP 193 ALA 196
-345 LYS 194 ALA 196
-346 LYS 194 ILE 197
-347 LYS 194 GLU 198
-348 ALA 195 ILE 197
-349 ALA 195 GLU 198
-350 ALA 195 ALA 199
-351 ALA 196 GLU 198
-352 ALA 196 ALA 199
-353 ALA 196 LYS 200
-354 ILE 197 ALA 199
-355 ILE 197 LYS 200
-356 ILE 197 MET 201
-357 GLU 198 LYS 200
-358 GLU 198 MET 201
-359 ALA 199 MET 201
-360 ALA 199 GLN 202
-361 LYS 200 GLN 202
-362 LYS 200 GLU 203
-363 MET 201 GLU 203
-364 MET 201 LEU 204
-365 MET 201 ALA 205
-366 GLN 202 LEU 204
-367 GLN 202 ALA 205
-368 GLN 202 GLN 206
-369 GLU 203 ALA 205
-370 GLU 203 GLN 206
-371 LEU 204 GLN 206
-372 LEU 204 VAL 207
-373 ALA 205 VAL 207
-374 GLN 206 SER 208
-375 VAL 207 GLN 209
-376 SER 208 LYS 210
-377 SER 208 LEU 211
-378 GLN 209 LEU 211
-379 GLN 209 MET 212
-380 LYS 210 MET 212
-381 LYS 210 GLU 213
-382 LYS 210 ILE 214
-383 LEU 211 GLU 213
-384 LEU 211 ILE 214
-385 LEU 211 ALA 215
-386 MET 212 ILE 214
-387 MET 212 ALA 215
-388 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -212.446690378143
- VDW energy between peptide-group centers: -390.888858092083
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.41397
- 2 VAL 7 ASN 28 -0.54759
- 3 VAL 7 THR 29 -0.54115
- 4 PRO 9 LYS 27 -0.37645
- 5 LEU 10 ALA 26 -0.39982
- 6 LEU 10 GLN 55 -0.49746
- 7 LEU 10 GLY 56 -0.31100
- 8 SER 11 ILE 25 -0.70980
- 9 SER 11 GLN 55 -0.86143
- 10 LEU 12 THR 23 -0.47637
- 11 LEU 12 LEU 24 -0.38507
- 12 LEU 12 LEU 54 -0.66634
- 13 GLY 13 MET 21 -0.37322
- 14 GLY 13 THR 22 -0.46705
- 15 GLY 13 VAL 53 -0.56174
- 16 ILE 14 MET 21 -0.45295
- 17 GLU 15 GLY 19 -0.42682
- 18 GLU 15 VAL 20 -0.85570
- 19 THR 16 GLY 18 -1.10454
- 20 GLY 19 ARG 60 -0.63105
- 21 VAL 20 LYS 59 -0.42889
- 22 VAL 20 ARG 60 -0.55581
- 23 ALA 26 ASN 28 -0.50153
- 24 PRO 32 ILE 91 -0.34776
- 25 THR 33 ASP 90 -0.48148
- 26 LYS 34 THR 88 -0.30775
- 27 LYS 34 PHE 89 -0.48568
- 28 HIS 35 THR 88 -0.44937
- 29 SER 36 VAL 87 -0.37575
- 30 PHE 39 ARG 219 -0.68878
- 31 SER 40 LEU 220 -0.36403
- 32 THR 41 LEU 220 -0.33608
- 33 GLU 43 ASN 45 -0.76972
- 34 GLU 43 PRO 79 -0.53925
- 35 SER 47 ASP 73 -0.33195
- 36 SER 47 GLY 74 -0.33635
- 37 ALA 48 LEU 72 -0.50555
- 38 VAL 49 THR 223 -0.74373
- 39 SER 50 PHE 70 -0.84780
- 40 ILE 51 GLN 69 -1.04461
- 41 HIS 52 GLY 68 -0.56946
- 42 VAL 53 SER 66 -0.82612
- 43 LEU 54 ASN 64 -0.32339
- 44 LEU 54 LYS 65 -0.53923
- 45 GLN 55 ASN 64 -0.30081
- 46 ARG 60 ALA 62 -0.89300
- 47 ALA 61 ASP 63 -0.94913
- 48 ILE 85 ALA 101 -0.37632
- 49 GLU 86 ALA 101 -0.31568
- 50 PHE 89 HIS 98 -0.39638
- 51 ASP 90 LEU 97 -0.59633
- 52 ILE 91 GLY 95 -0.44297
- 53 ILE 91 ILE 96 -0.45522
- 54 ASP 92 ASP 94 -0.80468
- 55 GLY 95 LYS 115 -0.30677
- 56 ILE 96 ILE 114 -0.35574
- 57 LEU 97 THR 113 -0.60420
- 58 HIS 98 ILE 112 -0.61877
- 59 VAL 99 LYS 111 -0.50653
- 60 SER 100 GLU 109 -0.34271
- 61 SER 100 GLN 110 -0.56724
- 62 ALA 101 LYS 108 -0.30874
- 63 ALA 101 GLU 109 -0.30179
- 64 LYS 102 GLY 107 -0.44834
- 65 ASP 103 ASN 105 -0.77957
- 66 LYS 115 SER 117 -0.91303
- 67 LEU 120 GLU 124 -0.45618
- 68 ASN 121 ASP 123 -1.02772
- 69 ASN 121 GLU 124 -0.65633
- 70 GLU 122 GLU 124 -1.65437
- 71 GLU 122 ILE 125 -0.62721
- 72 ASP 123 ILE 125 -1.14785
- 73 ASP 123 GLN 126 -0.56927
- 74 GLU 124 GLN 126 -1.55617
- 75 GLU 124 LYS 127 -0.67796
- 76 ILE 125 LYS 127 -1.41106
- 77 ILE 125 MET 128 -0.37629
- 78 GLN 126 MET 128 -1.15885
- 79 GLN 126 VAL 129 -0.61569
- 80 LYS 127 VAL 129 -1.44622
- 81 LYS 127 ARG 130 -0.48180
- 82 MET 128 ARG 130 -0.77077
- 83 MET 128 ASP 131 -0.44234
- 84 VAL 129 ASP 131 -1.12922
- 85 VAL 129 ALA 132 -0.30572
- 86 ARG 130 ALA 132 -0.59306
- 87 ASP 131 GLU 133 -1.32657
- 88 ASP 131 ALA 134 -0.43495
- 89 ALA 132 ALA 134 -0.88761
- 90 ALA 132 ASN 135 -0.55411
- 91 GLU 133 ASN 135 -1.40135
- 92 ASN 135 GLU 137 -1.34259
- 93 ASN 135 ALA 138 -0.52738
- 94 ALA 136 ALA 138 -1.03123
- 95 ALA 136 ASP 139 -0.49139
- 96 GLU 137 ASP 139 -1.64420
- 97 GLU 137 ARG 140 -0.53113
- 98 ALA 138 ARG 140 -1.11932
- 99 ALA 138 LYS 141 -0.57518
-100 ASP 139 LYS 141 -1.25982
-101 ASP 139 PHE 142 -0.44929
-102 ARG 140 PHE 142 -0.81390
-103 ARG 140 GLU 143 -0.53188
-104 LYS 141 GLU 143 -1.53301
-105 LYS 141 GLU 144 -0.41820
-106 PHE 142 GLU 144 -0.82357
-107 PHE 142 LEU 145 -0.36939
-108 GLU 143 LEU 145 -1.51149
-109 GLU 143 VAL 146 -0.41277
-110 GLU 144 VAL 146 -0.75120
-111 GLU 144 GLN 147 -0.36154
-112 LEU 145 GLN 147 -1.10022
-113 LEU 145 THR 148 -0.40610
-114 VAL 146 THR 148 -0.75188
-115 VAL 146 ARG 149 -0.44857
-116 GLN 147 ARG 149 -1.16628
-117 GLN 147 ASN 150 -0.40700
-118 THR 148 ASN 150 -0.84937
-119 THR 148 GLN 151 -0.30957
-120 ARG 149 GLN 151 -1.36815
-121 ARG 149 GLY 152 -0.45882
-122 ASN 150 GLY 152 -1.03294
-123 ASN 150 ASP 153 -0.36105
-124 GLN 151 ASP 153 -1.08895
-125 GLN 151 HIS 154 -0.57138
-126 GLY 152 HIS 154 -1.68808
-127 GLY 152 LEU 155 -0.82028
-128 ASP 153 LEU 155 -1.39434
-129 ASP 153 LEU 156 -0.64447
-130 HIS 154 LEU 156 -1.15853
-131 HIS 154 HIS 157 -0.60347
-132 LEU 155 HIS 157 -1.06340
-133 LEU 155 SER 158 -0.50297
-134 LEU 156 SER 158 -0.91745
-135 LEU 156 THR 159 -0.49949
-136 HIS 157 THR 159 -0.96278
-137 SER 158 ARG 160 -0.55521
-138 SER 158 LYS 161 -0.38989
-139 THR 159 LYS 161 -1.31373
-140 THR 159 GLN 162 -0.35889
-141 ARG 160 GLN 162 -0.57900
-142 LYS 161 VAL 163 -1.32553
-143 LYS 161 GLU 164 -0.47929
-144 GLN 162 GLU 164 -0.96457
-145 GLN 162 GLU 165 -0.38999
-146 VAL 163 GLU 165 -1.24682
-147 VAL 163 ALA 166 -0.42452
-148 GLU 164 ALA 166 -1.14697
-149 ALA 166 ASP 168 -0.90807
-150 ALA 166 LYS 169 -0.44104
-151 GLY 167 LYS 169 -0.66672
-152 PRO 171 ASP 173 -1.32627
-153 PRO 171 ASP 174 -0.66442
-154 ALA 172 ASP 174 -1.32092
-155 ALA 172 LYS 175 -0.47875
-156 ASP 173 LYS 175 -0.88700
-157 ASP 174 THR 176 -0.84427
-158 ASP 174 ALA 177 -0.33663
-159 LYS 175 ALA 177 -0.91593
-160 LYS 175 ILE 178 -0.41365
-161 THR 176 ILE 178 -0.93923
-162 THR 176 GLU 179 -0.37412
-163 ALA 177 GLU 179 -0.99624
-164 ALA 177 SER 180 -0.51605
-165 ILE 178 SER 180 -1.38465
-166 ILE 178 ALA 181 -0.63312
-167 GLU 179 ALA 181 -1.16721
-168 GLU 179 LEU 182 -0.45856
-169 SER 180 LEU 182 -1.04909
-170 SER 180 THR 183 -0.42059
-171 ALA 181 THR 183 -1.05840
-172 ALA 181 ALA 184 -0.48234
-173 LEU 182 ALA 184 -1.17654
-174 LEU 182 LEU 185 -0.49280
-175 THR 183 LEU 185 -1.13343
-176 THR 183 GLU 186 -0.45033
-177 ALA 184 GLU 186 -1.16797
-178 ALA 184 THR 187 -0.64761
-179 LEU 185 THR 187 -1.49988
-180 LEU 185 ALA 188 -0.63694
-181 GLU 186 ALA 188 -1.17449
-182 GLU 186 LEU 189 -0.37239
-183 THR 187 LEU 189 -1.00752
-184 ALA 188 LYS 190 -0.66285
-185 ASP 193 ALA 195 -1.02122
-186 ASP 193 ALA 196 -0.39670
-187 LYS 194 ALA 196 -1.15711
-188 LYS 194 ILE 197 -0.60008
-189 ALA 195 ILE 197 -1.33397
-190 ALA 195 GLU 198 -0.81720
-191 ALA 196 GLU 198 -1.42456
-192 ALA 196 ALA 199 -0.55025
-193 ILE 197 ALA 199 -1.00522
-194 ILE 197 LYS 200 -0.52569
-195 GLU 198 LYS 200 -1.21072
-196 GLU 198 MET 201 -0.38570
-197 ALA 199 MET 201 -0.82615
-198 ALA 199 GLN 202 -0.37555
-199 LYS 200 GLN 202 -1.43803
-200 LYS 200 GLU 203 -0.52226
-201 MET 201 GLU 203 -1.22772
-202 MET 201 LEU 204 -0.59647
-203 GLN 202 LEU 204 -1.67315
-204 GLN 202 ALA 205 -0.87367
-205 GLU 203 ALA 205 -1.47499
-206 GLU 203 GLN 206 -0.39077
-207 LEU 204 GLN 206 -0.88096
-208 LEU 204 VAL 207 -0.33648
-209 ALA 205 VAL 207 -0.63377
-210 SER 208 LYS 210 -0.97818
-211 SER 208 LEU 211 -0.44417
-212 GLN 209 LEU 211 -1.01378
-213 GLN 209 MET 212 -0.40999
-214 LYS 210 MET 212 -1.22362
-215 LYS 210 GLU 213 -0.53534
-216 LEU 211 GLU 213 -1.39284
-217 LEU 211 ILE 214 -0.79244
-218 MET 212 ILE 214 -1.41431
-219 MET 212 ALA 215 -0.58759
-220 GLU 213 ALA 215 -0.93777
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.41397
- 2 VAL 7 ASN 28 -0.54759
- 3 PRO 9 LYS 27 -0.37645
- 4 LEU 10 ALA 26 -0.39982
- 5 LEU 10 GLY 56 -0.31100
- 6 SER 11 ILE 25 -0.70980
- 7 SER 11 GLN 55 -0.86143
- 8 LEU 12 THR 23 -0.47637
- 9 LEU 12 LEU 54 -0.66634
- 10 GLY 13 THR 22 -0.46705
- 11 GLY 13 VAL 53 -0.56174
- 12 ILE 14 MET 21 -0.45295
- 13 GLU 15 VAL 20 -0.85570
- 14 THR 16 GLY 18 -1.10454
- 15 GLY 19 ARG 60 -0.63105
- 16 VAL 20 LYS 59 -0.42889
- 17 ALA 26 ASN 28 -0.50153
- 18 PRO 32 ILE 91 -0.34776
- 19 THR 33 ASP 90 -0.48148
- 20 LYS 34 PHE 89 -0.48568
- 21 HIS 35 THR 88 -0.44937
- 22 SER 36 VAL 87 -0.37575
- 23 PHE 39 ARG 219 -0.68878
- 24 SER 40 LEU 220 -0.36403
- 25 GLU 43 ASN 45 -0.76972
- 26 GLU 43 PRO 79 -0.53925
- 27 SER 47 GLY 74 -0.33635
- 28 ALA 48 LEU 72 -0.50555
- 29 VAL 49 THR 223 -0.74373
- 30 SER 50 PHE 70 -0.84780
- 31 ILE 51 GLN 69 -1.04461
- 32 HIS 52 GLY 68 -0.56946
- 33 VAL 53 SER 66 -0.82612
- 34 LEU 54 LYS 65 -0.53923
- 35 GLN 55 ASN 64 -0.30081
- 36 ARG 60 ALA 62 -0.89300
- 37 ALA 61 ASP 63 -0.94913
- 38 ILE 85 ALA 101 -0.37632
- 39 PHE 89 HIS 98 -0.39638
- 40 ASP 90 LEU 97 -0.59633
- 41 ILE 91 ILE 96 -0.45522
- 42 ASP 92 ASP 94 -0.80468
- 43 GLY 95 LYS 115 -0.30677
- 44 ILE 96 ILE 114 -0.35574
- 45 LEU 97 THR 113 -0.60420
- 46 HIS 98 ILE 112 -0.61877
- 47 VAL 99 LYS 111 -0.50653
- 48 SER 100 GLN 110 -0.56724
- 49 ALA 101 LYS 108 -0.30874
- 50 LYS 102 GLY 107 -0.44834
- 51 ASP 103 ASN 105 -0.77957
- 52 LYS 115 SER 117 -0.91303
- 53 LEU 120 GLU 124 -0.45618
- 54 ASN 121 ASP 123 -1.02772
- 55 ASN 121 GLU 124 -0.65633
- 56 GLU 122 GLU 124 -1.65437
- 57 GLU 122 ILE 125 -0.62721
- 58 ASP 123 ILE 125 -1.14785
- 59 ASP 123 GLN 126 -0.56927
- 60 GLU 124 GLN 126 -1.55617
- 61 GLU 124 LYS 127 -0.67796
- 62 ILE 125 LYS 127 -1.41106
- 63 ILE 125 MET 128 -0.37629
- 64 GLN 126 MET 128 -1.15885
- 65 GLN 126 VAL 129 -0.61569
- 66 LYS 127 VAL 129 -1.44622
- 67 LYS 127 ARG 130 -0.48180
- 68 MET 128 ARG 130 -0.77077
- 69 MET 128 ASP 131 -0.44234
- 70 VAL 129 ASP 131 -1.12922
- 71 VAL 129 ALA 132 -0.30572
- 72 ARG 130 ALA 132 -0.59306
- 73 ASP 131 GLU 133 -1.32657
- 74 ASP 131 ALA 134 -0.43495
- 75 ALA 132 ALA 134 -0.88761
- 76 ALA 132 ASN 135 -0.55411
- 77 GLU 133 ASN 135 -1.40135
- 78 ASN 135 GLU 137 -1.34259
- 79 ASN 135 ALA 138 -0.52738
- 80 ALA 136 ALA 138 -1.03123
- 81 ALA 136 ASP 139 -0.49139
- 82 GLU 137 ASP 139 -1.64420
- 83 GLU 137 ARG 140 -0.53113
- 84 ALA 138 ARG 140 -1.11932
- 85 ALA 138 LYS 141 -0.57518
- 86 ASP 139 LYS 141 -1.25982
- 87 ASP 139 PHE 142 -0.44929
- 88 ARG 140 PHE 142 -0.81390
- 89 ARG 140 GLU 143 -0.53188
- 90 LYS 141 GLU 143 -1.53301
- 91 LYS 141 GLU 144 -0.41820
- 92 PHE 142 GLU 144 -0.82357
- 93 PHE 142 LEU 145 -0.36939
- 94 GLU 143 LEU 145 -1.51149
- 95 GLU 143 VAL 146 -0.41277
- 96 GLU 144 VAL 146 -0.75120
- 97 GLU 144 GLN 147 -0.36154
- 98 LEU 145 GLN 147 -1.10022
- 99 LEU 145 THR 148 -0.40610
-100 VAL 146 THR 148 -0.75188
-101 VAL 146 ARG 149 -0.44857
-102 GLN 147 ARG 149 -1.16628
-103 GLN 147 ASN 150 -0.40700
-104 THR 148 ASN 150 -0.84937
-105 THR 148 GLN 151 -0.30957
-106 ARG 149 GLN 151 -1.36815
-107 ARG 149 GLY 152 -0.45882
-108 ASN 150 GLY 152 -1.03294
-109 ASN 150 ASP 153 -0.36105
-110 GLN 151 ASP 153 -1.08895
-111 GLN 151 HIS 154 -0.57138
-112 GLY 152 HIS 154 -1.68808
-113 GLY 152 LEU 155 -0.82028
-114 ASP 153 LEU 155 -1.39434
-115 ASP 153 LEU 156 -0.64447
-116 HIS 154 LEU 156 -1.15853
-117 HIS 154 HIS 157 -0.60347
-118 LEU 155 HIS 157 -1.06340
-119 LEU 155 SER 158 -0.50297
-120 LEU 156 SER 158 -0.91745
-121 LEU 156 THR 159 -0.49949
-122 HIS 157 THR 159 -0.96278
-123 SER 158 ARG 160 -0.55521
-124 SER 158 LYS 161 -0.38989
-125 THR 159 LYS 161 -1.31373
-126 THR 159 GLN 162 -0.35889
-127 ARG 160 GLN 162 -0.57900
-128 LYS 161 VAL 163 -1.32553
-129 LYS 161 GLU 164 -0.47929
-130 GLN 162 GLU 164 -0.96457
-131 GLN 162 GLU 165 -0.38999
-132 VAL 163 GLU 165 -1.24682
-133 VAL 163 ALA 166 -0.42452
-134 GLU 164 ALA 166 -1.14697
-135 ALA 166 ASP 168 -0.90807
-136 ALA 166 LYS 169 -0.44104
-137 GLY 167 LYS 169 -0.66672
-138 PRO 171 ASP 173 -1.32627
-139 PRO 171 ASP 174 -0.66442
-140 ALA 172 ASP 174 -1.32092
-141 ALA 172 LYS 175 -0.47875
-142 ASP 173 LYS 175 -0.88700
-143 ASP 174 THR 176 -0.84427
-144 ASP 174 ALA 177 -0.33663
-145 LYS 175 ALA 177 -0.91593
-146 LYS 175 ILE 178 -0.41365
-147 THR 176 ILE 178 -0.93923
-148 THR 176 GLU 179 -0.37412
-149 ALA 177 GLU 179 -0.99624
-150 ALA 177 SER 180 -0.51605
-151 ILE 178 SER 180 -1.38465
-152 ILE 178 ALA 181 -0.63312
-153 GLU 179 ALA 181 -1.16721
-154 GLU 179 LEU 182 -0.45856
-155 SER 180 LEU 182 -1.04909
-156 SER 180 THR 183 -0.42059
-157 ALA 181 THR 183 -1.05840
-158 ALA 181 ALA 184 -0.48234
-159 LEU 182 ALA 184 -1.17654
-160 LEU 182 LEU 185 -0.49280
-161 THR 183 LEU 185 -1.13343
-162 THR 183 GLU 186 -0.45033
-163 ALA 184 GLU 186 -1.16797
-164 ALA 184 THR 187 -0.64761
-165 LEU 185 THR 187 -1.49988
-166 LEU 185 ALA 188 -0.63694
-167 GLU 186 ALA 188 -1.17449
-168 GLU 186 LEU 189 -0.37239
-169 THR 187 LEU 189 -1.00752
-170 ALA 188 LYS 190 -0.66285
-171 ASP 193 ALA 195 -1.02122
-172 ASP 193 ALA 196 -0.39670
-173 LYS 194 ALA 196 -1.15711
-174 LYS 194 ILE 197 -0.60008
-175 ALA 195 ILE 197 -1.33397
-176 ALA 195 GLU 198 -0.81720
-177 ALA 196 GLU 198 -1.42456
-178 ALA 196 ALA 199 -0.55025
-179 ILE 197 ALA 199 -1.00522
-180 ILE 197 LYS 200 -0.52569
-181 GLU 198 LYS 200 -1.21072
-182 GLU 198 MET 201 -0.38570
-183 ALA 199 MET 201 -0.82615
-184 ALA 199 GLN 202 -0.37555
-185 LYS 200 GLN 202 -1.43803
-186 LYS 200 GLU 203 -0.52226
-187 MET 201 GLU 203 -1.22772
-188 MET 201 LEU 204 -0.59647
-189 GLN 202 LEU 204 -1.67315
-190 GLN 202 ALA 205 -0.87367
-191 GLU 203 ALA 205 -1.47499
-192 GLU 203 GLN 206 -0.39077
-193 LEU 204 GLN 206 -0.88096
-194 LEU 204 VAL 207 -0.33648
-195 ALA 205 VAL 207 -0.63377
-196 SER 208 LYS 210 -0.97818
-197 SER 208 LEU 211 -0.44417
-198 GLN 209 LEU 211 -1.01378
-199 GLN 209 MET 212 -0.40999
-200 LYS 210 MET 212 -1.22362
-201 LYS 210 GLU 213 -0.53534
-202 LEU 211 GLU 213 -1.39284
-203 LEU 211 ILE 214 -0.79244
-204 MET 212 ILE 214 -1.41431
-205 MET 212 ALA 215 -0.58759
-206 GLU 213 ALA 215 -0.93777
-Helix 1 121 133
-Helix 2 135 160
-Helix 3 173 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 88 91 98 95
-antiparallel beta 8 94 100 115 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 89 92 99 96
- beta 95 101 116 110
- helix 122 134
- helix 136 161
- helix 174 191
- helix 194 209
- helix 210 216
- roznica 0.377470204047906 1
- roznica 0.377723833755997 1
- roznica 0.377972624955350 1
- roznica 0.378216320704223 1
- roznica 0.378454662385438 1
- roznica 0.378687390129370 1
- roznica 0.378914243314871 1
- roznica 0.379134961164935 1
- roznica 0.379349283423041 1
- roznica 0.379556951074366 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 THR 16 GLY 18
- 46 THR 16 GLY 19
- 47 THR 16 LEU 220
- 48 THR 16 LEU 221
- 49 MET 17 GLY 19
- 50 GLY 19 LYS 59
- 51 GLY 19 ARG 60
- 52 VAL 20 LYS 59
- 53 VAL 20 ARG 60
- 54 THR 23 ILE 25
- 55 ALA 26 ASN 28
- 56 LYS 27 THR 29
- 57 THR 30 PRO 32
- 58 ILE 31 ILE 91
- 59 ILE 31 ASP 92
- 60 PRO 32 ASP 90
- 61 PRO 32 ILE 91
- 62 THR 33 PHE 89
- 63 THR 33 ASP 90
- 64 LYS 34 THR 88
- 65 LYS 34 PHE 89
- 66 HIS 35 VAL 87
- 67 HIS 35 THR 88
- 68 SER 36 GLU 86
- 69 SER 36 VAL 87
- 70 GLN 37 GLU 86
- 71 VAL 38 GLN 84
- 72 VAL 38 ASN 218
- 73 PHE 39 PRO 83
- 74 PHE 39 GLN 84
- 75 PHE 39 ASN 218
- 76 PHE 39 ARG 219
- 77 PHE 39 LEU 220
- 78 SER 40 ARG 80
- 79 SER 40 GLY 81
- 80 SER 40 MET 82
- 81 SER 40 PRO 83
- 82 SER 40 ARG 219
- 83 SER 40 LEU 220
- 84 THR 41 ARG 80
- 85 THR 41 LEU 220
- 86 THR 41 LEU 221
- 87 ALA 42 ARG 80
- 88 GLU 43 ASN 45
- 89 GLU 43 PRO 79
- 90 ASP 44 GLN 46
- 91 ASP 44 PRO 77
- 92 ASP 44 ALA 78
- 93 ASP 44 PRO 79
- 94 ASN 45 SER 47
- 95 ASN 45 PRO 77
- 96 GLN 46 ALA 48
- 97 SER 47 ASP 73
- 98 SER 47 GLY 74
- 99 ALA 48 ASN 71
-100 ALA 48 LEU 72
-101 ALA 48 ASP 73
-102 ALA 48 THR 223
-103 VAL 49 PHE 70
-104 VAL 49 ASN 71
-105 VAL 49 LEU 222
-106 VAL 49 THR 223
-107 SER 50 GLN 69
-108 SER 50 PHE 70
-109 SER 50 ASN 71
-110 ILE 51 GLY 68
-111 ILE 51 GLN 69
-112 ILE 51 PHE 70
-113 HIS 52 SER 66
-114 HIS 52 LEU 67
-115 HIS 52 GLY 68
-116 HIS 52 GLN 69
-117 VAL 53 LYS 65
-118 VAL 53 SER 66
-119 VAL 53 LEU 67
-120 LEU 54 ASN 64
-121 LEU 54 LYS 65
-122 LEU 54 SER 66
-123 GLN 55 ASN 64
-124 GLY 56 ARG 58
-125 GLU 57 LYS 59
-126 ARG 58 ARG 60
-127 LYS 59 ALA 61
-128 ARG 60 ALA 62
-129 ARG 60 ASP 63
-130 ALA 61 ASP 63
-131 ALA 62 ASN 64
-132 LYS 65 LEU 67
-133 SER 66 GLY 68
-134 ILE 75 PRO 77
-135 ALA 78 ARG 80
-136 PRO 79 GLY 81
-137 ARG 80 MET 82
-138 GLY 81 PRO 83
-139 ILE 85 ALA 101
-140 ILE 85 LYS 102
-141 GLU 86 SER 100
-142 GLU 86 ALA 101
-143 VAL 87 VAL 99
-144 VAL 87 SER 100
-145 THR 88 HIS 98
-146 THR 88 VAL 99
-147 PHE 89 LEU 97
-148 PHE 89 HIS 98
-149 ASP 90 ILE 96
-150 ASP 90 LEU 97
-151 ILE 91 ALA 93
-152 ILE 91 ASP 94
-153 ILE 91 GLY 95
-154 ILE 91 ILE 96
-155 ILE 91 LEU 97
-156 ASP 92 ASP 94
-157 ASP 92 GLY 95
-158 ALA 93 GLY 95
-159 GLY 95 LYS 115
-160 ILE 96 THR 113
-161 ILE 96 ILE 114
-162 ILE 96 LYS 115
-163 LEU 97 ILE 112
-164 LEU 97 THR 113
-165 HIS 98 LYS 111
-166 HIS 98 ILE 112
-167 HIS 98 THR 113
-168 VAL 99 GLN 110
-169 VAL 99 LYS 111
-170 SER 100 GLU 109
-171 SER 100 GLN 110
-172 ALA 101 LYS 108
-173 ALA 101 GLU 109
-174 LYS 102 LYS 104
-175 LYS 102 SER 106
-176 LYS 102 GLY 107
-177 LYS 102 LYS 108
-178 ASP 103 ASN 105
-179 ASP 103 SER 106
-180 LYS 104 SER 106
-181 ASN 105 GLY 107
-182 ILE 114 ALA 116
-183 LYS 115 SER 117
-184 ALA 116 SER 118
-185 LEU 120 GLU 122
-186 LEU 120 ASP 123
-187 LEU 120 GLU 124
-188 ASN 121 ASP 123
-189 ASN 121 GLU 124
-190 ASN 121 ILE 125
-191 GLU 122 GLU 124
-192 GLU 122 ILE 125
-193 GLU 122 GLN 126
-194 ASP 123 ILE 125
-195 ASP 123 GLN 126
-196 ASP 123 LYS 127
-197 GLU 124 GLN 126
-198 GLU 124 LYS 127
-199 ILE 125 LYS 127
-200 ILE 125 MET 128
-201 GLN 126 MET 128
-202 GLN 126 VAL 129
-203 GLN 126 ARG 130
-204 LYS 127 VAL 129
-205 LYS 127 ARG 130
-206 LYS 127 ASP 131
-207 MET 128 ARG 130
-208 MET 128 ASP 131
-209 MET 128 ALA 132
-210 VAL 129 ASP 131
-211 VAL 129 ALA 132
-212 ARG 130 ALA 132
-213 ARG 130 GLU 133
-214 ASP 131 GLU 133
-215 ASP 131 ALA 134
-216 ASP 131 ASN 135
-217 ALA 132 ALA 134
-218 ALA 132 ASN 135
-219 GLU 133 ASN 135
-220 ALA 134 ALA 136
-221 ASN 135 GLU 137
-222 ASN 135 ALA 138
-223 ALA 136 ALA 138
-224 ALA 136 ASP 139
-225 GLU 137 ASP 139
-226 GLU 137 ARG 140
-227 GLU 137 LYS 141
-228 ALA 138 ARG 140
-229 ALA 138 LYS 141
-230 ALA 138 PHE 142
-231 ASP 139 LYS 141
-232 ASP 139 PHE 142
-233 ASP 139 GLU 143
-234 ARG 140 PHE 142
-235 ARG 140 GLU 143
-236 ARG 140 GLU 144
-237 LYS 141 GLU 143
-238 LYS 141 GLU 144
-239 PHE 142 GLU 144
-240 PHE 142 LEU 145
-241 GLU 143 LEU 145
-242 GLU 143 VAL 146
-243 GLU 144 VAL 146
-244 GLU 144 GLN 147
-245 LEU 145 GLN 147
-246 LEU 145 THR 148
-247 LEU 145 ARG 149
-248 VAL 146 THR 148
-249 VAL 146 ARG 149
-250 VAL 146 ASN 150
-251 GLN 147 ARG 149
-252 GLN 147 ASN 150
-253 THR 148 ASN 150
-254 THR 148 GLN 151
-255 ARG 149 GLN 151
-256 ARG 149 GLY 152
-257 ASN 150 GLY 152
-258 ASN 150 ASP 153
-259 GLN 151 ASP 153
-260 GLN 151 HIS 154
-261 GLN 151 LEU 155
-262 GLY 152 HIS 154
-263 GLY 152 LEU 155
-264 GLY 152 LEU 156
-265 ASP 153 LEU 155
-266 ASP 153 LEU 156
-267 ASP 153 HIS 157
-268 HIS 154 LEU 156
-269 HIS 154 HIS 157
-270 HIS 154 SER 158
-271 LEU 155 HIS 157
-272 LEU 155 SER 158
-273 LEU 155 THR 159
-274 LEU 156 SER 158
-275 LEU 156 THR 159
-276 HIS 157 THR 159
-277 HIS 157 ARG 160
-278 SER 158 ARG 160
-279 SER 158 LYS 161
-280 SER 158 GLN 162
-281 THR 159 LYS 161
-282 THR 159 GLN 162
-283 ARG 160 GLN 162
-284 ARG 160 VAL 163
-285 LYS 161 VAL 163
-286 LYS 161 GLU 164
-287 GLN 162 GLU 164
-288 GLN 162 GLU 165
-289 VAL 163 GLU 165
-290 VAL 163 ALA 166
-291 GLU 164 ALA 166
-292 GLU 165 GLY 167
-293 ALA 166 ASP 168
-294 ALA 166 LYS 169
-295 GLY 167 LYS 169
-296 ASP 168 LEU 170
-297 LEU 170 ALA 172
-298 LEU 170 ASP 173
-299 LEU 170 ASP 174
-300 PRO 171 ASP 173
-301 PRO 171 ASP 174
-302 PRO 171 LYS 175
-303 ALA 172 ASP 174
-304 ALA 172 LYS 175
-305 ASP 173 LYS 175
-306 ASP 173 THR 176
-307 ASP 174 THR 176
-308 ASP 174 ALA 177
-309 LYS 175 ALA 177
-310 LYS 175 ILE 178
-311 THR 176 ILE 178
-312 THR 176 GLU 179
-313 ALA 177 GLU 179
-314 ALA 177 SER 180
-315 ALA 177 ALA 181
-316 ILE 178 SER 180
-317 ILE 178 ALA 181
-318 ILE 178 LEU 182
-319 GLU 179 ALA 181
-320 GLU 179 LEU 182
-321 SER 180 LEU 182
-322 SER 180 THR 183
-323 ALA 181 THR 183
-324 ALA 181 ALA 184
-325 LEU 182 ALA 184
-326 LEU 182 LEU 185
-327 THR 183 LEU 185
-328 THR 183 GLU 186
-329 THR 183 THR 187
-330 ALA 184 GLU 186
-331 ALA 184 THR 187
-332 ALA 184 ALA 188
-333 LEU 185 THR 187
-334 LEU 185 ALA 188
-335 GLU 186 ALA 188
-336 GLU 186 LEU 189
-337 THR 187 LEU 189
-338 THR 187 LYS 190
-339 ALA 188 LYS 190
-340 LEU 189 GLY 191
-341 GLY 191 ASP 193
-342 GLU 192 LYS 194
-343 ASP 193 ALA 195
-344 ASP 193 ALA 196
-345 LYS 194 ALA 196
-346 LYS 194 ILE 197
-347 LYS 194 GLU 198
-348 ALA 195 ILE 197
-349 ALA 195 GLU 198
-350 ALA 195 ALA 199
-351 ALA 196 GLU 198
-352 ALA 196 ALA 199
-353 ALA 196 LYS 200
-354 ILE 197 ALA 199
-355 ILE 197 LYS 200
-356 ILE 197 MET 201
-357 GLU 198 LYS 200
-358 GLU 198 MET 201
-359 ALA 199 MET 201
-360 ALA 199 GLN 202
-361 LYS 200 GLN 202
-362 LYS 200 GLU 203
-363 MET 201 GLU 203
-364 MET 201 LEU 204
-365 MET 201 ALA 205
-366 GLN 202 LEU 204
-367 GLN 202 ALA 205
-368 GLN 202 GLN 206
-369 GLU 203 ALA 205
-370 GLU 203 GLN 206
-371 LEU 204 GLN 206
-372 LEU 204 VAL 207
-373 ALA 205 VAL 207
-374 GLN 206 SER 208
-375 VAL 207 GLN 209
-376 SER 208 LYS 210
-377 SER 208 LEU 211
-378 GLN 209 LEU 211
-379 GLN 209 MET 212
-380 LYS 210 MET 212
-381 LYS 210 GLU 213
-382 LYS 210 ILE 214
-383 LEU 211 GLU 213
-384 LEU 211 ILE 214
-385 LEU 211 ALA 215
-386 MET 212 ILE 214
-387 MET 212 ALA 215
-388 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -212.603085295185
- VDW energy between peptide-group centers: -390.263213426661
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.40983
- 2 VAL 7 ASN 28 -0.54632
- 3 VAL 7 THR 29 -0.53718
- 4 PRO 9 LYS 27 -0.37724
- 5 LEU 10 ALA 26 -0.40011
- 6 LEU 10 GLN 55 -0.49697
- 7 LEU 10 GLY 56 -0.31181
- 8 SER 11 ILE 25 -0.70192
- 9 SER 11 GLN 55 -0.86787
- 10 LEU 12 THR 23 -0.47443
- 11 LEU 12 LEU 24 -0.37980
- 12 LEU 12 LEU 54 -0.67002
- 13 GLY 13 MET 21 -0.37879
- 14 GLY 13 THR 22 -0.47637
- 15 GLY 13 VAL 53 -0.56098
- 16 ILE 14 MET 21 -0.45472
- 17 GLU 15 GLY 19 -0.42014
- 18 GLU 15 VAL 20 -0.84785
- 19 THR 16 GLY 18 -1.08355
- 20 GLY 19 ARG 60 -0.62366
- 21 VAL 20 LYS 59 -0.42846
- 22 VAL 20 ARG 60 -0.55322
- 23 PRO 32 ILE 91 -0.34642
- 24 THR 33 ASP 90 -0.48274
- 25 LYS 34 THR 88 -0.30489
- 26 LYS 34 PHE 89 -0.48485
- 27 HIS 35 THR 88 -0.44954
- 28 SER 36 VAL 87 -0.37508
- 29 PHE 39 ARG 219 -0.68767
- 30 SER 40 LEU 220 -0.37028
- 31 THR 41 LEU 220 -0.34296
- 32 GLU 43 ASN 45 -0.77328
- 33 GLU 43 PRO 79 -0.55390
- 34 SER 47 ASP 73 -0.33162
- 35 SER 47 GLY 74 -0.33595
- 36 ALA 48 LEU 72 -0.50904
- 37 VAL 49 THR 223 -0.74347
- 38 SER 50 PHE 70 -0.84849
- 39 ILE 51 GLN 69 -1.03760
- 40 HIS 52 GLY 68 -0.56652
- 41 VAL 53 SER 66 -0.82162
- 42 LEU 54 ASN 64 -0.32327
- 43 LEU 54 LYS 65 -0.53509
- 44 GLN 55 ASN 64 -0.30117
- 45 ARG 60 ALA 62 -0.89689
- 46 ALA 61 ASP 63 -0.94968
- 47 ILE 85 ALA 101 -0.36885
- 48 GLU 86 ALA 101 -0.31407
- 49 PHE 89 HIS 98 -0.39588
- 50 ASP 90 LEU 97 -0.59635
- 51 ILE 91 GLY 95 -0.44501
- 52 ILE 91 ILE 96 -0.45709
- 53 ASP 92 ASP 94 -0.81399
- 54 GLY 95 LYS 115 -0.30451
- 55 ILE 96 ILE 114 -0.35674
- 56 LEU 97 THR 113 -0.60505
- 57 HIS 98 ILE 112 -0.61726
- 58 VAL 99 LYS 111 -0.50953
- 59 SER 100 GLU 109 -0.34254
- 60 SER 100 GLN 110 -0.57202
- 61 ALA 101 LYS 108 -0.30958
- 62 ALA 101 GLU 109 -0.30228
- 63 LYS 102 GLY 107 -0.44726
- 64 ASP 103 ASN 105 -0.79400
- 65 LYS 115 SER 117 -0.91392
- 66 LEU 120 GLU 124 -0.45933
- 67 ASN 121 ASP 123 -1.02427
- 68 ASN 121 GLU 124 -0.67497
- 69 GLU 122 GLU 124 -1.71605
- 70 GLU 122 ILE 125 -0.63430
- 71 ASP 123 ILE 125 -1.13410
- 72 ASP 123 GLN 126 -0.56580
- 73 GLU 124 GLN 126 -1.53550
- 74 GLU 124 LYS 127 -0.67790
- 75 ILE 125 LYS 127 -1.44165
- 76 ILE 125 MET 128 -0.37496
- 77 GLN 126 MET 128 -1.16536
- 78 GLN 126 VAL 129 -0.61662
- 79 LYS 127 VAL 129 -1.42134
- 80 LYS 127 ARG 130 -0.47842
- 81 MET 128 ARG 130 -0.77006
- 82 MET 128 ASP 131 -0.44788
- 83 VAL 129 ASP 131 -1.14104
- 84 VAL 129 ALA 132 -0.30644
- 85 ARG 130 ALA 132 -0.58713
- 86 ASP 131 GLU 133 -1.27869
- 87 ASP 131 ALA 134 -0.42626
- 88 ALA 132 ALA 134 -0.87469
- 89 ALA 132 ASN 135 -0.56300
- 90 GLU 133 ASN 135 -1.46129
- 91 ASN 135 GLU 137 -1.30591
- 92 ASN 135 ALA 138 -0.51703
- 93 ALA 136 ALA 138 -1.02100
- 94 ALA 136 ASP 139 -0.49098
- 95 GLU 137 ASP 139 -1.68852
- 96 GLU 137 ARG 140 -0.53951
- 97 ALA 138 ARG 140 -1.11018
- 98 ALA 138 LYS 141 -0.58046
- 99 ASP 139 LYS 141 -1.26798
-100 ASP 139 PHE 142 -0.44207
-101 ARG 140 PHE 142 -0.79931
-102 ARG 140 GLU 143 -0.52593
-103 LYS 141 GLU 143 -1.51264
-104 LYS 141 GLU 144 -0.41774
-105 PHE 142 GLU 144 -0.83001
-106 PHE 142 LEU 145 -0.37098
-107 GLU 143 LEU 145 -1.54246
-108 GLU 143 VAL 146 -0.41832
-109 GLU 144 VAL 146 -0.75259
-110 GLU 144 GLN 147 -0.36418
-111 LEU 145 GLN 147 -1.11184
-112 LEU 145 THR 148 -0.40698
-113 VAL 146 THR 148 -0.75954
-114 VAL 146 ARG 149 -0.44979
-115 GLN 147 ARG 149 -1.16202
-116 GLN 147 ASN 150 -0.40299
-117 THR 148 ASN 150 -0.84641
-118 THR 148 GLN 151 -0.30702
-119 ARG 149 GLN 151 -1.37820
-120 ARG 149 GLY 152 -0.46291
-121 ASN 150 GLY 152 -1.04117
-122 ASN 150 ASP 153 -0.35829
-123 GLN 151 ASP 153 -1.08271
-124 GLN 151 HIS 154 -0.56621
-125 GLY 152 HIS 154 -1.67467
-126 GLY 152 LEU 155 -0.81462
-127 ASP 153 LEU 155 -1.40340
-128 ASP 153 LEU 156 -0.64842
-129 HIS 154 LEU 156 -1.16879
-130 HIS 154 HIS 157 -0.60877
-131 LEU 155 HIS 157 -1.06785
-132 LEU 155 SER 158 -0.50707
-133 LEU 156 SER 158 -0.92706
-134 LEU 156 THR 159 -0.50501
-135 HIS 157 THR 159 -0.96324
-136 SER 158 ARG 160 -0.54790
-137 SER 158 LYS 161 -0.38233
-138 THR 159 LYS 161 -1.29439
-139 THR 159 GLN 162 -0.35680
-140 ARG 160 GLN 162 -0.57802
-141 LYS 161 VAL 163 -1.35826
-142 LYS 161 GLU 164 -0.48602
-143 GLN 162 GLU 164 -0.95236
-144 GLN 162 GLU 165 -0.38718
-145 VAL 163 GLU 165 -1.23414
-146 VAL 163 ALA 166 -0.42392
-147 GLU 164 ALA 166 -1.15586
-148 ALA 166 ASP 168 -0.90736
-149 ALA 166 LYS 169 -0.44045
-150 GLY 167 LYS 169 -0.66585
-151 PRO 171 ASP 173 -1.32922
-152 PRO 171 ASP 174 -0.66755
-153 ALA 172 ASP 174 -1.33676
-154 ALA 172 LYS 175 -0.48263
-155 ASP 173 LYS 175 -0.88536
-156 ASP 174 THR 176 -0.84268
-157 ASP 174 ALA 177 -0.33457
-158 LYS 175 ALA 177 -0.91212
-159 LYS 175 ILE 178 -0.41207
-160 THR 176 ILE 178 -0.93842
-161 THR 176 GLU 179 -0.37615
-162 ALA 177 GLU 179 -1.00607
-163 ALA 177 SER 180 -0.52348
-164 ILE 178 SER 180 -1.39367
-165 ILE 178 ALA 181 -0.63324
-166 GLU 179 ALA 181 -1.15964
-167 GLU 179 LEU 182 -0.45670
-168 SER 180 LEU 182 -1.03885
-169 SER 180 THR 183 -0.42030
-170 ALA 181 THR 183 -1.06346
-171 ALA 181 ALA 184 -0.48584
-172 LEU 182 ALA 184 -1.18845
-173 LEU 182 LEU 185 -0.49651
-174 THR 183 LEU 185 -1.13267
-175 THR 183 GLU 186 -0.45163
-176 ALA 184 GLU 186 -1.18133
-177 ALA 184 THR 187 -0.64572
-178 LEU 185 THR 187 -1.49410
-179 LEU 185 ALA 188 -0.63461
-180 GLU 186 ALA 188 -1.16879
-181 GLU 186 LEU 189 -0.36936
-182 THR 187 LEU 189 -1.01066
-183 ALA 188 LYS 190 -0.66128
-184 ASP 193 ALA 195 -1.02654
-185 ASP 193 ALA 196 -0.39639
-186 LYS 194 ALA 196 -1.14465
-187 LYS 194 ILE 197 -0.59772
-188 ALA 195 ILE 197 -1.33699
-189 ALA 195 GLU 198 -0.82300
-190 ALA 196 GLU 198 -1.42726
-191 ALA 196 ALA 199 -0.55300
-192 ILE 197 ALA 199 -1.00745
-193 ILE 197 LYS 200 -0.52117
-194 GLU 198 LYS 200 -1.18822
-195 GLU 198 MET 201 -0.38341
-196 ALA 199 MET 201 -0.82944
-197 ALA 199 GLN 202 -0.37657
-198 LYS 200 GLN 202 -1.45918
-199 LYS 200 GLU 203 -0.52915
-200 MET 201 GLU 203 -1.22974
-201 MET 201 LEU 204 -0.59976
-202 GLN 202 LEU 204 -1.67573
-203 GLN 202 ALA 205 -0.87356
-204 GLU 203 ALA 205 -1.46325
-205 GLU 203 GLN 206 -0.39056
-206 LEU 204 GLN 206 -0.88083
-207 LEU 204 VAL 207 -0.33306
-208 ALA 205 VAL 207 -0.62565
-209 SER 208 LYS 210 -0.98891
-210 SER 208 LEU 211 -0.44736
-211 GLN 209 LEU 211 -1.01276
-212 GLN 209 MET 212 -0.40970
-213 LYS 210 MET 212 -1.22576
-214 LYS 210 GLU 213 -0.53476
-215 LEU 211 GLU 213 -1.39755
-216 LEU 211 ILE 214 -0.80114
-217 MET 212 ILE 214 -1.43668
-218 MET 212 ALA 215 -0.58950
-219 GLU 213 ALA 215 -0.93263
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.40983
- 2 VAL 7 ASN 28 -0.54632
- 3 PRO 9 LYS 27 -0.37724
- 4 LEU 10 ALA 26 -0.40011
- 5 LEU 10 GLY 56 -0.31181
- 6 SER 11 ILE 25 -0.70192
- 7 SER 11 GLN 55 -0.86787
- 8 LEU 12 THR 23 -0.47443
- 9 LEU 12 LEU 54 -0.67002
- 10 GLY 13 THR 22 -0.47637
- 11 GLY 13 VAL 53 -0.56098
- 12 ILE 14 MET 21 -0.45472
- 13 GLU 15 VAL 20 -0.84785
- 14 THR 16 GLY 18 -1.08355
- 15 GLY 19 ARG 60 -0.62366
- 16 VAL 20 LYS 59 -0.42846
- 17 PRO 32 ILE 91 -0.34642
- 18 THR 33 ASP 90 -0.48274
- 19 LYS 34 PHE 89 -0.48485
- 20 HIS 35 THR 88 -0.44954
- 21 SER 36 VAL 87 -0.37508
- 22 PHE 39 ARG 219 -0.68767
- 23 SER 40 LEU 220 -0.37028
- 24 GLU 43 ASN 45 -0.77328
- 25 GLU 43 PRO 79 -0.55390
- 26 SER 47 GLY 74 -0.33595
- 27 ALA 48 LEU 72 -0.50904
- 28 VAL 49 THR 223 -0.74347
- 29 SER 50 PHE 70 -0.84849
- 30 ILE 51 GLN 69 -1.03760
- 31 HIS 52 GLY 68 -0.56652
- 32 VAL 53 SER 66 -0.82162
- 33 LEU 54 LYS 65 -0.53509
- 34 GLN 55 ASN 64 -0.30117
- 35 ARG 60 ALA 62 -0.89689
- 36 ALA 61 ASP 63 -0.94968
- 37 ILE 85 ALA 101 -0.36885
- 38 PHE 89 HIS 98 -0.39588
- 39 ASP 90 LEU 97 -0.59635
- 40 ILE 91 ILE 96 -0.45709
- 41 ASP 92 ASP 94 -0.81399
- 42 GLY 95 LYS 115 -0.30451
- 43 ILE 96 ILE 114 -0.35674
- 44 LEU 97 THR 113 -0.60505
- 45 HIS 98 ILE 112 -0.61726
- 46 VAL 99 LYS 111 -0.50953
- 47 SER 100 GLN 110 -0.57202
- 48 ALA 101 LYS 108 -0.30958
- 49 LYS 102 GLY 107 -0.44726
- 50 ASP 103 ASN 105 -0.79400
- 51 LYS 115 SER 117 -0.91392
- 52 LEU 120 GLU 124 -0.45933
- 53 ASN 121 ASP 123 -1.02427
- 54 ASN 121 GLU 124 -0.67497
- 55 GLU 122 GLU 124 -1.71605
- 56 GLU 122 ILE 125 -0.63430
- 57 ASP 123 ILE 125 -1.13410
- 58 ASP 123 GLN 126 -0.56580
- 59 GLU 124 GLN 126 -1.53550
- 60 GLU 124 LYS 127 -0.67790
- 61 ILE 125 LYS 127 -1.44165
- 62 ILE 125 MET 128 -0.37496
- 63 GLN 126 MET 128 -1.16536
- 64 GLN 126 VAL 129 -0.61662
- 65 LYS 127 VAL 129 -1.42134
- 66 LYS 127 ARG 130 -0.47842
- 67 MET 128 ARG 130 -0.77006
- 68 MET 128 ASP 131 -0.44788
- 69 VAL 129 ASP 131 -1.14104
- 70 VAL 129 ALA 132 -0.30644
- 71 ARG 130 ALA 132 -0.58713
- 72 ASP 131 GLU 133 -1.27869
- 73 ASP 131 ALA 134 -0.42626
- 74 ALA 132 ALA 134 -0.87469
- 75 ALA 132 ASN 135 -0.56300
- 76 GLU 133 ASN 135 -1.46129
- 77 ASN 135 GLU 137 -1.30591
- 78 ASN 135 ALA 138 -0.51703
- 79 ALA 136 ALA 138 -1.02100
- 80 ALA 136 ASP 139 -0.49098
- 81 GLU 137 ASP 139 -1.68852
- 82 GLU 137 ARG 140 -0.53951
- 83 ALA 138 ARG 140 -1.11018
- 84 ALA 138 LYS 141 -0.58046
- 85 ASP 139 LYS 141 -1.26798
- 86 ASP 139 PHE 142 -0.44207
- 87 ARG 140 PHE 142 -0.79931
- 88 ARG 140 GLU 143 -0.52593
- 89 LYS 141 GLU 143 -1.51264
- 90 LYS 141 GLU 144 -0.41774
- 91 PHE 142 GLU 144 -0.83001
- 92 PHE 142 LEU 145 -0.37098
- 93 GLU 143 LEU 145 -1.54246
- 94 GLU 143 VAL 146 -0.41832
- 95 GLU 144 VAL 146 -0.75259
- 96 GLU 144 GLN 147 -0.36418
- 97 LEU 145 GLN 147 -1.11184
- 98 LEU 145 THR 148 -0.40698
- 99 VAL 146 THR 148 -0.75954
-100 VAL 146 ARG 149 -0.44979
-101 GLN 147 ARG 149 -1.16202
-102 GLN 147 ASN 150 -0.40299
-103 THR 148 ASN 150 -0.84641
-104 THR 148 GLN 151 -0.30702
-105 ARG 149 GLN 151 -1.37820
-106 ARG 149 GLY 152 -0.46291
-107 ASN 150 GLY 152 -1.04117
-108 ASN 150 ASP 153 -0.35829
-109 GLN 151 ASP 153 -1.08271
-110 GLN 151 HIS 154 -0.56621
-111 GLY 152 HIS 154 -1.67467
-112 GLY 152 LEU 155 -0.81462
-113 ASP 153 LEU 155 -1.40340
-114 ASP 153 LEU 156 -0.64842
-115 HIS 154 LEU 156 -1.16879
-116 HIS 154 HIS 157 -0.60877
-117 LEU 155 HIS 157 -1.06785
-118 LEU 155 SER 158 -0.50707
-119 LEU 156 SER 158 -0.92706
-120 LEU 156 THR 159 -0.50501
-121 HIS 157 THR 159 -0.96324
-122 SER 158 ARG 160 -0.54790
-123 SER 158 LYS 161 -0.38233
-124 THR 159 LYS 161 -1.29439
-125 THR 159 GLN 162 -0.35680
-126 ARG 160 GLN 162 -0.57802
-127 LYS 161 VAL 163 -1.35826
-128 LYS 161 GLU 164 -0.48602
-129 GLN 162 GLU 164 -0.95236
-130 GLN 162 GLU 165 -0.38718
-131 VAL 163 GLU 165 -1.23414
-132 VAL 163 ALA 166 -0.42392
-133 GLU 164 ALA 166 -1.15586
-134 ALA 166 ASP 168 -0.90736
-135 ALA 166 LYS 169 -0.44045
-136 GLY 167 LYS 169 -0.66585
-137 PRO 171 ASP 173 -1.32922
-138 PRO 171 ASP 174 -0.66755
-139 ALA 172 ASP 174 -1.33676
-140 ALA 172 LYS 175 -0.48263
-141 ASP 173 LYS 175 -0.88536
-142 ASP 174 THR 176 -0.84268
-143 ASP 174 ALA 177 -0.33457
-144 LYS 175 ALA 177 -0.91212
-145 LYS 175 ILE 178 -0.41207
-146 THR 176 ILE 178 -0.93842
-147 THR 176 GLU 179 -0.37615
-148 ALA 177 GLU 179 -1.00607
-149 ALA 177 SER 180 -0.52348
-150 ILE 178 SER 180 -1.39367
-151 ILE 178 ALA 181 -0.63324
-152 GLU 179 ALA 181 -1.15964
-153 GLU 179 LEU 182 -0.45670
-154 SER 180 LEU 182 -1.03885
-155 SER 180 THR 183 -0.42030
-156 ALA 181 THR 183 -1.06346
-157 ALA 181 ALA 184 -0.48584
-158 LEU 182 ALA 184 -1.18845
-159 LEU 182 LEU 185 -0.49651
-160 THR 183 LEU 185 -1.13267
-161 THR 183 GLU 186 -0.45163
-162 ALA 184 GLU 186 -1.18133
-163 ALA 184 THR 187 -0.64572
-164 LEU 185 THR 187 -1.49410
-165 LEU 185 ALA 188 -0.63461
-166 GLU 186 ALA 188 -1.16879
-167 GLU 186 LEU 189 -0.36936
-168 THR 187 LEU 189 -1.01066
-169 ALA 188 LYS 190 -0.66128
-170 ASP 193 ALA 195 -1.02654
-171 ASP 193 ALA 196 -0.39639
-172 LYS 194 ALA 196 -1.14465
-173 LYS 194 ILE 197 -0.59772
-174 ALA 195 ILE 197 -1.33699
-175 ALA 195 GLU 198 -0.82300
-176 ALA 196 GLU 198 -1.42726
-177 ALA 196 ALA 199 -0.55300
-178 ILE 197 ALA 199 -1.00745
-179 ILE 197 LYS 200 -0.52117
-180 GLU 198 LYS 200 -1.18822
-181 GLU 198 MET 201 -0.38341
-182 ALA 199 MET 201 -0.82944
-183 ALA 199 GLN 202 -0.37657
-184 LYS 200 GLN 202 -1.45918
-185 LYS 200 GLU 203 -0.52915
-186 MET 201 GLU 203 -1.22974
-187 MET 201 LEU 204 -0.59976
-188 GLN 202 LEU 204 -1.67573
-189 GLN 202 ALA 205 -0.87356
-190 GLU 203 ALA 205 -1.46325
-191 GLU 203 GLN 206 -0.39056
-192 LEU 204 GLN 206 -0.88083
-193 LEU 204 VAL 207 -0.33306
-194 ALA 205 VAL 207 -0.62565
-195 SER 208 LYS 210 -0.98891
-196 SER 208 LEU 211 -0.44736
-197 GLN 209 LEU 211 -1.01276
-198 GLN 209 MET 212 -0.40970
-199 LYS 210 MET 212 -1.22576
-200 LYS 210 GLU 213 -0.53476
-201 LEU 211 GLU 213 -1.39755
-202 LEU 211 ILE 214 -0.80114
-203 MET 212 ILE 214 -1.43668
-204 MET 212 ALA 215 -0.58950
-205 GLU 213 ALA 215 -0.93263
-Helix 1 121 133
-Helix 2 135 160
-Helix 3 173 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 88 91 98 95
-antiparallel beta 8 94 100 115 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 89 92 99 96
- beta 95 101 116 110
- helix 122 134
- helix 136 161
- helix 174 191
- helix 194 209
- helix 210 216
- roznica 0.379757736293748 1
- roznica 0.379951355831970 1
- roznica 0.380137559453873 1
- roznica 0.380316101697691 1
- roznica 0.380486742836278 1
- roznica 0.380649249862365 1
- roznica 0.380803397471433 1
- roznica 0.380948969043257 1
- roznica 0.381085757617250 1
- roznica 0.381213566839277 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 THR 16 GLY 18
- 46 THR 16 GLY 19
- 47 THR 16 LEU 220
- 48 THR 16 LEU 221
- 49 MET 17 GLY 19
- 50 GLY 19 LYS 59
- 51 GLY 19 ARG 60
- 52 VAL 20 LYS 59
- 53 VAL 20 ARG 60
- 54 THR 23 ILE 25
- 55 ALA 26 ASN 28
- 56 LYS 27 THR 29
- 57 THR 30 PRO 32
- 58 ILE 31 ILE 91
- 59 ILE 31 ASP 92
- 60 PRO 32 ASP 90
- 61 PRO 32 ILE 91
- 62 THR 33 PHE 89
- 63 THR 33 ASP 90
- 64 LYS 34 THR 88
- 65 LYS 34 PHE 89
- 66 HIS 35 VAL 87
- 67 HIS 35 THR 88
- 68 SER 36 GLU 86
- 69 SER 36 VAL 87
- 70 GLN 37 GLU 86
- 71 VAL 38 GLN 84
- 72 VAL 38 ASN 218
- 73 PHE 39 PRO 83
- 74 PHE 39 GLN 84
- 75 PHE 39 ASN 218
- 76 PHE 39 ARG 219
- 77 PHE 39 LEU 220
- 78 SER 40 ALA 42
- 79 SER 40 ARG 80
- 80 SER 40 GLY 81
- 81 SER 40 MET 82
- 82 SER 40 PRO 83
- 83 SER 40 ARG 219
- 84 SER 40 LEU 220
- 85 THR 41 ARG 80
- 86 THR 41 LEU 220
- 87 THR 41 LEU 221
- 88 ALA 42 PRO 79
- 89 ALA 42 ARG 80
- 90 GLU 43 ASN 45
- 91 GLU 43 PRO 79
- 92 ASP 44 GLN 46
- 93 ASP 44 PRO 77
- 94 ASP 44 ALA 78
- 95 ASP 44 PRO 79
- 96 ASN 45 SER 47
- 97 ASN 45 PRO 77
- 98 GLN 46 ALA 48
- 99 SER 47 ASP 73
-100 SER 47 GLY 74
-101 ALA 48 ASN 71
-102 ALA 48 LEU 72
-103 ALA 48 ASP 73
-104 ALA 48 THR 223
-105 VAL 49 PHE 70
-106 VAL 49 ASN 71
-107 VAL 49 LEU 222
-108 VAL 49 THR 223
-109 SER 50 GLN 69
-110 SER 50 PHE 70
-111 SER 50 ASN 71
-112 ILE 51 GLY 68
-113 ILE 51 GLN 69
-114 ILE 51 PHE 70
-115 HIS 52 SER 66
-116 HIS 52 LEU 67
-117 HIS 52 GLY 68
-118 HIS 52 GLN 69
-119 VAL 53 LYS 65
-120 VAL 53 SER 66
-121 VAL 53 LEU 67
-122 LEU 54 ASN 64
-123 LEU 54 LYS 65
-124 LEU 54 SER 66
-125 GLN 55 ASN 64
-126 GLY 56 ARG 58
-127 GLU 57 LYS 59
-128 ARG 58 ARG 60
-129 LYS 59 ALA 61
-130 ARG 60 ALA 62
-131 ARG 60 ASP 63
-132 ALA 61 ASP 63
-133 ALA 62 ASN 64
-134 LYS 65 LEU 67
-135 SER 66 GLY 68
-136 ILE 75 PRO 77
-137 ALA 78 ARG 80
-138 PRO 79 GLY 81
-139 ARG 80 MET 82
-140 GLY 81 PRO 83
-141 ILE 85 ALA 101
-142 ILE 85 LYS 102
-143 GLU 86 SER 100
-144 GLU 86 ALA 101
-145 VAL 87 VAL 99
-146 VAL 87 SER 100
-147 THR 88 HIS 98
-148 THR 88 VAL 99
-149 PHE 89 LEU 97
-150 PHE 89 HIS 98
-151 ASP 90 ILE 96
-152 ASP 90 LEU 97
-153 ILE 91 ALA 93
-154 ILE 91 ASP 94
-155 ILE 91 GLY 95
-156 ILE 91 ILE 96
-157 ILE 91 LEU 97
-158 ASP 92 ASP 94
-159 ASP 92 GLY 95
-160 ALA 93 GLY 95
-161 GLY 95 LYS 115
-162 ILE 96 THR 113
-163 ILE 96 ILE 114
-164 ILE 96 LYS 115
-165 LEU 97 ILE 112
-166 LEU 97 THR 113
-167 HIS 98 LYS 111
-168 HIS 98 ILE 112
-169 HIS 98 THR 113
-170 VAL 99 GLN 110
-171 VAL 99 LYS 111
-172 SER 100 GLU 109
-173 SER 100 GLN 110
-174 ALA 101 LYS 108
-175 ALA 101 GLU 109
-176 LYS 102 LYS 104
-177 LYS 102 SER 106
-178 LYS 102 GLY 107
-179 LYS 102 LYS 108
-180 ASP 103 ASN 105
-181 ASP 103 SER 106
-182 LYS 104 SER 106
-183 ASN 105 GLY 107
-184 ILE 114 ALA 116
-185 LYS 115 SER 117
-186 ALA 116 SER 118
-187 LEU 120 GLU 122
-188 LEU 120 ASP 123
-189 LEU 120 GLU 124
-190 ASN 121 ASP 123
-191 ASN 121 GLU 124
-192 ASN 121 ILE 125
-193 GLU 122 GLU 124
-194 GLU 122 ILE 125
-195 GLU 122 GLN 126
-196 ASP 123 ILE 125
-197 ASP 123 GLN 126
-198 ASP 123 LYS 127
-199 GLU 124 GLN 126
-200 GLU 124 LYS 127
-201 ILE 125 LYS 127
-202 ILE 125 MET 128
-203 GLN 126 MET 128
-204 GLN 126 VAL 129
-205 GLN 126 ARG 130
-206 LYS 127 VAL 129
-207 LYS 127 ARG 130
-208 LYS 127 ASP 131
-209 MET 128 ARG 130
-210 MET 128 ASP 131
-211 MET 128 ALA 132
-212 VAL 129 ASP 131
-213 VAL 129 ALA 132
-214 ARG 130 ALA 132
-215 ARG 130 GLU 133
-216 ASP 131 GLU 133
-217 ASP 131 ALA 134
-218 ASP 131 ASN 135
-219 ALA 132 ALA 134
-220 ALA 132 ASN 135
-221 GLU 133 ASN 135
-222 ALA 134 ALA 136
-223 ASN 135 GLU 137
-224 ASN 135 ALA 138
-225 ALA 136 ALA 138
-226 ALA 136 ASP 139
-227 GLU 137 ASP 139
-228 GLU 137 ARG 140
-229 GLU 137 LYS 141
-230 ALA 138 ARG 140
-231 ALA 138 LYS 141
-232 ALA 138 PHE 142
-233 ASP 139 LYS 141
-234 ASP 139 PHE 142
-235 ASP 139 GLU 143
-236 ARG 140 PHE 142
-237 ARG 140 GLU 143
-238 ARG 140 GLU 144
-239 LYS 141 GLU 143
-240 LYS 141 GLU 144
-241 PHE 142 GLU 144
-242 PHE 142 LEU 145
-243 GLU 143 LEU 145
-244 GLU 143 VAL 146
-245 GLU 144 VAL 146
-246 GLU 144 GLN 147
-247 LEU 145 GLN 147
-248 LEU 145 THR 148
-249 LEU 145 ARG 149
-250 VAL 146 THR 148
-251 VAL 146 ARG 149
-252 VAL 146 ASN 150
-253 GLN 147 ARG 149
-254 GLN 147 ASN 150
-255 THR 148 ASN 150
-256 THR 148 GLN 151
-257 ARG 149 GLN 151
-258 ARG 149 GLY 152
-259 ASN 150 GLY 152
-260 ASN 150 ASP 153
-261 GLN 151 ASP 153
-262 GLN 151 HIS 154
-263 GLN 151 LEU 155
-264 GLY 152 HIS 154
-265 GLY 152 LEU 155
-266 GLY 152 LEU 156
-267 ASP 153 LEU 155
-268 ASP 153 LEU 156
-269 ASP 153 HIS 157
-270 HIS 154 LEU 156
-271 HIS 154 HIS 157
-272 HIS 154 SER 158
-273 LEU 155 HIS 157
-274 LEU 155 SER 158
-275 LEU 155 THR 159
-276 LEU 156 SER 158
-277 LEU 156 THR 159
-278 HIS 157 THR 159
-279 HIS 157 ARG 160
-280 SER 158 ARG 160
-281 SER 158 LYS 161
-282 SER 158 GLN 162
-283 THR 159 LYS 161
-284 THR 159 GLN 162
-285 ARG 160 GLN 162
-286 ARG 160 VAL 163
-287 LYS 161 VAL 163
-288 LYS 161 GLU 164
-289 GLN 162 GLU 164
-290 GLN 162 GLU 165
-291 VAL 163 GLU 165
-292 VAL 163 ALA 166
-293 GLU 164 ALA 166
-294 GLU 165 GLY 167
-295 ALA 166 ASP 168
-296 ALA 166 LYS 169
-297 GLY 167 LYS 169
-298 ASP 168 LEU 170
-299 LEU 170 ALA 172
-300 LEU 170 ASP 173
-301 LEU 170 ASP 174
-302 PRO 171 ASP 173
-303 PRO 171 ASP 174
-304 PRO 171 LYS 175
-305 ALA 172 ASP 174
-306 ALA 172 LYS 175
-307 ASP 173 LYS 175
-308 ASP 173 THR 176
-309 ASP 174 THR 176
-310 ASP 174 ALA 177
-311 LYS 175 ALA 177
-312 LYS 175 ILE 178
-313 THR 176 ILE 178
-314 THR 176 GLU 179
-315 ALA 177 GLU 179
-316 ALA 177 SER 180
-317 ALA 177 ALA 181
-318 ILE 178 SER 180
-319 ILE 178 ALA 181
-320 ILE 178 LEU 182
-321 GLU 179 ALA 181
-322 GLU 179 LEU 182
-323 SER 180 LEU 182
-324 SER 180 THR 183
-325 ALA 181 THR 183
-326 ALA 181 ALA 184
-327 ALA 181 LEU 185
-328 LEU 182 ALA 184
-329 LEU 182 LEU 185
-330 THR 183 LEU 185
-331 THR 183 GLU 186
-332 THR 183 THR 187
-333 ALA 184 GLU 186
-334 ALA 184 THR 187
-335 ALA 184 ALA 188
-336 LEU 185 THR 187
-337 LEU 185 ALA 188
-338 GLU 186 ALA 188
-339 GLU 186 LEU 189
-340 THR 187 LEU 189
-341 THR 187 LYS 190
-342 ALA 188 LYS 190
-343 LEU 189 GLY 191
-344 GLY 191 ASP 193
-345 GLU 192 LYS 194
-346 ASP 193 ALA 195
-347 ASP 193 ALA 196
-348 LYS 194 ALA 196
-349 LYS 194 ILE 197
-350 LYS 194 GLU 198
-351 ALA 195 ILE 197
-352 ALA 195 GLU 198
-353 ALA 195 ALA 199
-354 ALA 196 GLU 198
-355 ALA 196 ALA 199
-356 ALA 196 LYS 200
-357 ILE 197 ALA 199
-358 ILE 197 LYS 200
-359 ILE 197 MET 201
-360 GLU 198 LYS 200
-361 GLU 198 MET 201
-362 ALA 199 MET 201
-363 ALA 199 GLN 202
-364 LYS 200 GLN 202
-365 LYS 200 GLU 203
-366 MET 201 GLU 203
-367 MET 201 LEU 204
-368 MET 201 ALA 205
-369 GLN 202 LEU 204
-370 GLN 202 ALA 205
-371 GLN 202 GLN 206
-372 GLU 203 ALA 205
-373 GLU 203 GLN 206
-374 LEU 204 GLN 206
-375 LEU 204 VAL 207
-376 ALA 205 VAL 207
-377 GLN 206 SER 208
-378 VAL 207 GLN 209
-379 SER 208 LYS 210
-380 SER 208 LEU 211
-381 GLN 209 LEU 211
-382 GLN 209 MET 212
-383 LYS 210 MET 212
-384 LYS 210 GLU 213
-385 LYS 210 ILE 214
-386 LEU 211 GLU 213
-387 LEU 211 ILE 214
-388 LEU 211 ALA 215
-389 MET 212 ILE 214
-390 MET 212 ALA 215
-391 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -212.702844056100
- VDW energy between peptide-group centers: -389.821976999972
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.40600
- 2 VAL 7 ASN 28 -0.54480
- 3 VAL 7 THR 29 -0.53295
- 4 PRO 9 LYS 27 -0.37789
- 5 LEU 10 ALA 26 -0.40086
- 6 LEU 10 GLN 55 -0.49738
- 7 LEU 10 GLY 56 -0.31241
- 8 SER 11 ILE 25 -0.69372
- 9 SER 11 GLN 55 -0.87327
- 10 LEU 12 THR 23 -0.47249
- 11 LEU 12 LEU 24 -0.37531
- 12 LEU 12 LEU 54 -0.67544
- 13 GLY 13 MET 21 -0.38417
- 14 GLY 13 THR 22 -0.48551
- 15 GLY 13 VAL 53 -0.56011
- 16 ILE 14 MET 21 -0.45598
- 17 GLU 15 GLY 19 -0.41351
- 18 GLU 15 VAL 20 -0.84317
- 19 THR 16 GLY 18 -1.06191
- 20 GLY 19 ARG 60 -0.61678
- 21 VAL 20 LYS 59 -0.42635
- 22 VAL 20 ARG 60 -0.54914
- 23 PRO 32 ILE 91 -0.34577
- 24 THR 33 ASP 90 -0.48420
- 25 LYS 34 THR 88 -0.30219
- 26 LYS 34 PHE 89 -0.48452
- 27 HIS 35 THR 88 -0.45083
- 28 SER 36 VAL 87 -0.37417
- 29 PHE 39 ARG 219 -0.68563
- 30 SER 40 LEU 220 -0.37691
- 31 THR 41 LEU 220 -0.34973
- 32 GLU 43 ASN 45 -0.77884
- 33 GLU 43 PRO 79 -0.56346
- 34 SER 47 ASP 73 -0.33239
- 35 SER 47 GLY 74 -0.33514
- 36 ALA 48 LEU 72 -0.51133
- 37 VAL 49 THR 223 -0.74226
- 38 SER 50 PHE 70 -0.84996
- 39 ILE 51 GLN 69 -1.03032
- 40 HIS 52 GLY 68 -0.56332
- 41 VAL 53 SER 66 -0.81645
- 42 LEU 54 ASN 64 -0.32301
- 43 LEU 54 LYS 65 -0.53060
- 44 GLN 55 ASN 64 -0.30185
- 45 ARG 60 ALA 62 -0.90017
- 46 ALA 61 ASP 63 -0.94892
- 47 ILE 85 ALA 101 -0.36223
- 48 GLU 86 ALA 101 -0.31319
- 49 PHE 89 HIS 98 -0.39560
- 50 ASP 90 LEU 97 -0.59638
- 51 ILE 91 GLY 95 -0.44618
- 52 ILE 91 ILE 96 -0.45896
- 53 ASP 92 ASP 94 -0.82415
- 54 ASP 92 GLY 95 -0.30059
- 55 GLY 95 LYS 115 -0.30256
- 56 ILE 96 ILE 114 -0.35839
- 57 LEU 97 THR 113 -0.60571
- 58 HIS 98 ILE 112 -0.61664
- 59 VAL 99 LYS 111 -0.51309
- 60 SER 100 GLU 109 -0.34194
- 61 SER 100 GLN 110 -0.57559
- 62 ALA 101 LYS 108 -0.30990
- 63 ALA 101 GLU 109 -0.30184
- 64 LYS 102 GLY 107 -0.44545
- 65 ASP 103 ASN 105 -0.80743
- 66 LYS 115 SER 117 -0.91449
- 67 LEU 120 GLU 124 -0.46165
- 68 ASN 121 ASP 123 -1.02263
- 69 ASN 121 GLU 124 -0.68796
- 70 GLU 122 GLU 124 -1.75905
- 71 GLU 122 ILE 125 -0.64075
- 72 ASP 123 ILE 125 -1.13045
- 73 ASP 123 GLN 126 -0.56487
- 74 GLU 124 GLN 126 -1.51892
- 75 GLU 124 LYS 127 -0.67803
- 76 ILE 125 LYS 127 -1.46523
- 77 ILE 125 MET 128 -0.37314
- 78 GLN 126 MET 128 -1.17009
- 79 GLN 126 VAL 129 -0.61613
- 80 LYS 127 VAL 129 -1.39868
- 81 LYS 127 ARG 130 -0.47597
- 82 MET 128 ARG 130 -0.77198
- 83 MET 128 ASP 131 -0.45336
- 84 VAL 129 ASP 131 -1.15013
- 85 VAL 129 ALA 132 -0.30801
- 86 ARG 130 ALA 132 -0.58363
- 87 ASP 131 GLU 133 -1.23809
- 88 ASP 131 ALA 134 -0.41797
- 89 ALA 132 ALA 134 -0.86138
- 90 ALA 132 ASN 135 -0.56880
- 91 GLU 133 ASN 135 -1.50583
- 92 ASN 135 GLU 137 -1.27413
- 93 ASN 135 ALA 138 -0.50947
- 94 ALA 136 ALA 138 -1.01288
- 95 ALA 136 ASP 139 -0.48858
- 96 GLU 137 ASP 139 -1.70891
- 97 GLU 137 ARG 140 -0.54466
- 98 ALA 138 ARG 140 -1.10015
- 99 ALA 138 LYS 141 -0.58427
-100 ASP 139 LYS 141 -1.27746
-101 ASP 139 PHE 142 -0.43813
-102 ARG 140 PHE 142 -0.78918
-103 ARG 140 GLU 143 -0.52223
-104 LYS 141 GLU 143 -1.49971
-105 LYS 141 GLU 144 -0.41748
-106 PHE 142 GLU 144 -0.83562
-107 PHE 142 LEU 145 -0.37143
-108 GLU 143 LEU 145 -1.56309
-109 GLU 143 VAL 146 -0.42208
-110 GLU 144 VAL 146 -0.75474
-111 GLU 144 GLN 147 -0.36763
-112 LEU 145 GLN 147 -1.12793
-113 LEU 145 THR 148 -0.40880
-114 VAL 146 THR 148 -0.76544
-115 VAL 146 ARG 149 -0.45119
-116 GLN 147 ARG 149 -1.15998
-117 GLN 147 ASN 150 -0.39899
-118 THR 148 ASN 150 -0.84139
-119 THR 148 GLN 151 -0.30422
-120 ARG 149 GLN 151 -1.38585
-121 ARG 149 GLY 152 -0.46570
-122 ASN 150 GLY 152 -1.04687
-123 ASN 150 ASP 153 -0.35566
-124 GLN 151 ASP 153 -1.07895
-125 GLN 151 HIS 154 -0.56197
-126 GLY 152 HIS 154 -1.66664
-127 GLY 152 LEU 155 -0.81047
-128 ASP 153 LEU 155 -1.41405
-129 ASP 153 LEU 156 -0.65223
-130 HIS 154 LEU 156 -1.17851
-131 HIS 154 HIS 157 -0.61457
-132 LEU 155 HIS 157 -1.07508
-133 LEU 155 SER 158 -0.51144
-134 LEU 156 SER 158 -0.93486
-135 LEU 156 THR 159 -0.50904
-136 HIS 157 THR 159 -0.96179
-137 SER 158 ARG 160 -0.54453
-138 SER 158 LYS 161 -0.37692
-139 THR 159 LYS 161 -1.27456
-140 THR 159 GLN 162 -0.35528
-141 ARG 160 GLN 162 -0.57861
-142 LYS 161 VAL 163 -1.37949
-143 LYS 161 GLU 164 -0.49120
-144 GLN 162 GLU 164 -0.94246
-145 GLN 162 GLU 165 -0.38518
-146 VAL 163 GLU 165 -1.22219
-147 VAL 163 ALA 166 -0.42388
-148 GLU 164 ALA 166 -1.16427
-149 ALA 166 ASP 168 -0.90302
-150 ALA 166 LYS 169 -0.43869
-151 GLY 167 LYS 169 -0.66496
-152 PRO 171 ASP 173 -1.32687
-153 PRO 171 ASP 174 -0.67037
-154 ALA 172 ASP 174 -1.35197
-155 ALA 172 LYS 175 -0.48679
-156 ASP 173 LYS 175 -0.88349
-157 ASP 174 THR 176 -0.84062
-158 ASP 174 ALA 177 -0.33321
-159 LYS 175 ALA 177 -0.91010
-160 LYS 175 ILE 178 -0.41146
-161 THR 176 ILE 178 -0.94018
-162 THR 176 GLU 179 -0.37837
-163 ALA 177 GLU 179 -1.01428
-164 ALA 177 SER 180 -0.52878
-165 ILE 178 SER 180 -1.39753
-166 ILE 178 ALA 181 -0.63187
-167 GLU 179 ALA 181 -1.15275
-168 GLU 179 LEU 182 -0.45567
-169 SER 180 LEU 182 -1.03030
-170 SER 180 THR 183 -0.42068
-171 ALA 181 THR 183 -1.06923
-172 ALA 181 ALA 184 -0.48946
-173 LEU 182 ALA 184 -1.19635
-174 LEU 182 LEU 185 -0.49993
-175 THR 183 LEU 185 -1.13183
-176 THR 183 GLU 186 -0.45290
-177 ALA 184 GLU 186 -1.19497
-178 ALA 184 THR 187 -0.64408
-179 LEU 185 THR 187 -1.48370
-180 LEU 185 ALA 188 -0.63205
-181 GLU 186 ALA 188 -1.16657
-182 GLU 186 LEU 189 -0.36686
-183 THR 187 LEU 189 -1.01238
-184 ALA 188 LYS 190 -0.66010
-185 ASP 193 ALA 195 -1.02882
-186 ASP 193 ALA 196 -0.39685
-187 LYS 194 ALA 196 -1.13946
-188 LYS 194 ILE 197 -0.59570
-189 ALA 195 ILE 197 -1.33563
-190 ALA 195 GLU 198 -0.82742
-191 ALA 196 GLU 198 -1.42816
-192 ALA 196 ALA 199 -0.55543
-193 ILE 197 ALA 199 -1.00989
-194 ILE 197 LYS 200 -0.51773
-195 GLU 198 LYS 200 -1.16903
-196 GLU 198 MET 201 -0.38197
-197 ALA 199 MET 201 -0.83231
-198 ALA 199 GLN 202 -0.37739
-199 LYS 200 GLN 202 -1.47755
-200 LYS 200 GLU 203 -0.53563
-201 MET 201 GLU 203 -1.23326
-202 MET 201 LEU 204 -0.60300
-203 GLN 202 LEU 204 -1.67853
-204 GLN 202 ALA 205 -0.87233
-205 GLU 203 ALA 205 -1.44944
-206 GLU 203 GLN 206 -0.39030
-207 LEU 204 GLN 206 -0.88162
-208 LEU 204 VAL 207 -0.33015
-209 ALA 205 VAL 207 -0.61835
-210 SER 208 LYS 210 -1.00188
-211 SER 208 LEU 211 -0.45101
-212 GLN 209 LEU 211 -1.00962
-213 GLN 209 MET 212 -0.40960
-214 LYS 210 MET 212 -1.22702
-215 LYS 210 GLU 213 -0.53336
-216 LEU 211 GLU 213 -1.39699
-217 LEU 211 ILE 214 -0.80962
-218 MET 212 ILE 214 -1.45890
-219 MET 212 ALA 215 -0.59152
-220 GLU 213 ALA 215 -0.92657
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.40600
- 2 VAL 7 ASN 28 -0.54480
- 3 PRO 9 LYS 27 -0.37789
- 4 LEU 10 ALA 26 -0.40086
- 5 LEU 10 GLY 56 -0.31241
- 6 SER 11 ILE 25 -0.69372
- 7 SER 11 GLN 55 -0.87327
- 8 LEU 12 THR 23 -0.47249
- 9 LEU 12 LEU 54 -0.67544
- 10 GLY 13 THR 22 -0.48551
- 11 GLY 13 VAL 53 -0.56011
- 12 ILE 14 MET 21 -0.45598
- 13 GLU 15 VAL 20 -0.84317
- 14 THR 16 GLY 18 -1.06191
- 15 GLY 19 ARG 60 -0.61678
- 16 VAL 20 LYS 59 -0.42635
- 17 PRO 32 ILE 91 -0.34577
- 18 THR 33 ASP 90 -0.48420
- 19 LYS 34 PHE 89 -0.48452
- 20 HIS 35 THR 88 -0.45083
- 21 SER 36 VAL 87 -0.37417
- 22 PHE 39 ARG 219 -0.68563
- 23 SER 40 LEU 220 -0.37691
- 24 GLU 43 ASN 45 -0.77884
- 25 GLU 43 PRO 79 -0.56346
- 26 SER 47 GLY 74 -0.33514
- 27 ALA 48 LEU 72 -0.51133
- 28 VAL 49 THR 223 -0.74226
- 29 SER 50 PHE 70 -0.84996
- 30 ILE 51 GLN 69 -1.03032
- 31 HIS 52 GLY 68 -0.56332
- 32 VAL 53 SER 66 -0.81645
- 33 LEU 54 LYS 65 -0.53060
- 34 GLN 55 ASN 64 -0.30185
- 35 ARG 60 ALA 62 -0.90017
- 36 ALA 61 ASP 63 -0.94892
- 37 ILE 85 ALA 101 -0.36223
- 38 PHE 89 HIS 98 -0.39560
- 39 ASP 90 LEU 97 -0.59638
- 40 ILE 91 ILE 96 -0.45896
- 41 ASP 92 ASP 94 -0.82415
- 42 ASP 92 GLY 95 -0.30059
- 43 GLY 95 LYS 115 -0.30256
- 44 ILE 96 ILE 114 -0.35839
- 45 LEU 97 THR 113 -0.60571
- 46 HIS 98 ILE 112 -0.61664
- 47 VAL 99 LYS 111 -0.51309
- 48 SER 100 GLN 110 -0.57559
- 49 ALA 101 LYS 108 -0.30990
- 50 LYS 102 GLY 107 -0.44545
- 51 ASP 103 ASN 105 -0.80743
- 52 LYS 115 SER 117 -0.91449
- 53 LEU 120 GLU 124 -0.46165
- 54 ASN 121 ASP 123 -1.02263
- 55 ASN 121 GLU 124 -0.68796
- 56 GLU 122 GLU 124 -1.75905
- 57 GLU 122 ILE 125 -0.64075
- 58 ASP 123 ILE 125 -1.13045
- 59 ASP 123 GLN 126 -0.56487
- 60 GLU 124 GLN 126 -1.51892
- 61 GLU 124 LYS 127 -0.67803
- 62 ILE 125 LYS 127 -1.46523
- 63 ILE 125 MET 128 -0.37314
- 64 GLN 126 MET 128 -1.17009
- 65 GLN 126 VAL 129 -0.61613
- 66 LYS 127 VAL 129 -1.39868
- 67 LYS 127 ARG 130 -0.47597
- 68 MET 128 ARG 130 -0.77198
- 69 MET 128 ASP 131 -0.45336
- 70 VAL 129 ASP 131 -1.15013
- 71 VAL 129 ALA 132 -0.30801
- 72 ARG 130 ALA 132 -0.58363
- 73 ASP 131 GLU 133 -1.23809
- 74 ASP 131 ALA 134 -0.41797
- 75 ALA 132 ALA 134 -0.86138
- 76 ALA 132 ASN 135 -0.56880
- 77 GLU 133 ASN 135 -1.50583
- 78 ASN 135 GLU 137 -1.27413
- 79 ASN 135 ALA 138 -0.50947
- 80 ALA 136 ALA 138 -1.01288
- 81 ALA 136 ASP 139 -0.48858
- 82 GLU 137 ASP 139 -1.70891
- 83 GLU 137 ARG 140 -0.54466
- 84 ALA 138 ARG 140 -1.10015
- 85 ALA 138 LYS 141 -0.58427
- 86 ASP 139 LYS 141 -1.27746
- 87 ASP 139 PHE 142 -0.43813
- 88 ARG 140 PHE 142 -0.78918
- 89 ARG 140 GLU 143 -0.52223
- 90 LYS 141 GLU 143 -1.49971
- 91 LYS 141 GLU 144 -0.41748
- 92 PHE 142 GLU 144 -0.83562
- 93 PHE 142 LEU 145 -0.37143
- 94 GLU 143 LEU 145 -1.56309
- 95 GLU 143 VAL 146 -0.42208
- 96 GLU 144 VAL 146 -0.75474
- 97 GLU 144 GLN 147 -0.36763
- 98 LEU 145 GLN 147 -1.12793
- 99 LEU 145 THR 148 -0.40880
-100 VAL 146 THR 148 -0.76544
-101 VAL 146 ARG 149 -0.45119
-102 GLN 147 ARG 149 -1.15998
-103 GLN 147 ASN 150 -0.39899
-104 THR 148 ASN 150 -0.84139
-105 THR 148 GLN 151 -0.30422
-106 ARG 149 GLN 151 -1.38585
-107 ARG 149 GLY 152 -0.46570
-108 ASN 150 GLY 152 -1.04687
-109 ASN 150 ASP 153 -0.35566
-110 GLN 151 ASP 153 -1.07895
-111 GLN 151 HIS 154 -0.56197
-112 GLY 152 HIS 154 -1.66664
-113 GLY 152 LEU 155 -0.81047
-114 ASP 153 LEU 155 -1.41405
-115 ASP 153 LEU 156 -0.65223
-116 HIS 154 LEU 156 -1.17851
-117 HIS 154 HIS 157 -0.61457
-118 LEU 155 HIS 157 -1.07508
-119 LEU 155 SER 158 -0.51144
-120 LEU 156 SER 158 -0.93486
-121 LEU 156 THR 159 -0.50904
-122 HIS 157 THR 159 -0.96179
-123 SER 158 ARG 160 -0.54453
-124 SER 158 LYS 161 -0.37692
-125 THR 159 LYS 161 -1.27456
-126 THR 159 GLN 162 -0.35528
-127 ARG 160 GLN 162 -0.57861
-128 LYS 161 VAL 163 -1.37949
-129 LYS 161 GLU 164 -0.49120
-130 GLN 162 GLU 164 -0.94246
-131 GLN 162 GLU 165 -0.38518
-132 VAL 163 GLU 165 -1.22219
-133 VAL 163 ALA 166 -0.42388
-134 GLU 164 ALA 166 -1.16427
-135 ALA 166 ASP 168 -0.90302
-136 ALA 166 LYS 169 -0.43869
-137 GLY 167 LYS 169 -0.66496
-138 PRO 171 ASP 173 -1.32687
-139 PRO 171 ASP 174 -0.67037
-140 ALA 172 ASP 174 -1.35197
-141 ALA 172 LYS 175 -0.48679
-142 ASP 173 LYS 175 -0.88349
-143 ASP 174 THR 176 -0.84062
-144 ASP 174 ALA 177 -0.33321
-145 LYS 175 ALA 177 -0.91010
-146 LYS 175 ILE 178 -0.41146
-147 THR 176 ILE 178 -0.94018
-148 THR 176 GLU 179 -0.37837
-149 ALA 177 GLU 179 -1.01428
-150 ALA 177 SER 180 -0.52878
-151 ILE 178 SER 180 -1.39753
-152 ILE 178 ALA 181 -0.63187
-153 GLU 179 ALA 181 -1.15275
-154 GLU 179 LEU 182 -0.45567
-155 SER 180 LEU 182 -1.03030
-156 SER 180 THR 183 -0.42068
-157 ALA 181 THR 183 -1.06923
-158 ALA 181 ALA 184 -0.48946
-159 LEU 182 ALA 184 -1.19635
-160 LEU 182 LEU 185 -0.49993
-161 THR 183 LEU 185 -1.13183
-162 THR 183 GLU 186 -0.45290
-163 ALA 184 GLU 186 -1.19497
-164 ALA 184 THR 187 -0.64408
-165 LEU 185 THR 187 -1.48370
-166 LEU 185 ALA 188 -0.63205
-167 GLU 186 ALA 188 -1.16657
-168 GLU 186 LEU 189 -0.36686
-169 THR 187 LEU 189 -1.01238
-170 ALA 188 LYS 190 -0.66010
-171 ASP 193 ALA 195 -1.02882
-172 ASP 193 ALA 196 -0.39685
-173 LYS 194 ALA 196 -1.13946
-174 LYS 194 ILE 197 -0.59570
-175 ALA 195 ILE 197 -1.33563
-176 ALA 195 GLU 198 -0.82742
-177 ALA 196 GLU 198 -1.42816
-178 ALA 196 ALA 199 -0.55543
-179 ILE 197 ALA 199 -1.00989
-180 ILE 197 LYS 200 -0.51773
-181 GLU 198 LYS 200 -1.16903
-182 GLU 198 MET 201 -0.38197
-183 ALA 199 MET 201 -0.83231
-184 ALA 199 GLN 202 -0.37739
-185 LYS 200 GLN 202 -1.47755
-186 LYS 200 GLU 203 -0.53563
-187 MET 201 GLU 203 -1.23326
-188 MET 201 LEU 204 -0.60300
-189 GLN 202 LEU 204 -1.67853
-190 GLN 202 ALA 205 -0.87233
-191 GLU 203 ALA 205 -1.44944
-192 GLU 203 GLN 206 -0.39030
-193 LEU 204 GLN 206 -0.88162
-194 LEU 204 VAL 207 -0.33015
-195 ALA 205 VAL 207 -0.61835
-196 SER 208 LYS 210 -1.00188
-197 SER 208 LEU 211 -0.45101
-198 GLN 209 LEU 211 -1.00962
-199 GLN 209 MET 212 -0.40960
-200 LYS 210 MET 212 -1.22702
-201 LYS 210 GLU 213 -0.53336
-202 LEU 211 GLU 213 -1.39699
-203 LEU 211 ILE 214 -0.80962
-204 MET 212 ILE 214 -1.45890
-205 MET 212 ALA 215 -0.59152
-206 GLU 213 ALA 215 -0.92657
-Helix 1 121 133
-Helix 2 135 160
-Helix 3 173 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 88 92 98 94
-antiparallel beta 8 94 100 115 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 89 93 99 95
- beta 95 101 116 110
- helix 122 134
- helix 136 161
- helix 174 191
- helix 194 209
- helix 210 216
- roznica 0.381332236392484 1
- roznica 0.381441569362217 1
- roznica 0.381541406718778 1
- roznica 0.381631603685262 1
- roznica 0.381712030610998 1
- roznica 0.381782573841366 1
- roznica 0.381843136559775 1
- roznica 0.381893639631328 1
- roznica 0.381934022418034 1
-Velocities reset to random values, time 9.00
-Momenta zeroed out, time 9.00
- roznica 0.381960137923594 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 THR 16 GLY 18
- 46 THR 16 GLY 19
- 47 THR 16 LEU 220
- 48 THR 16 LEU 221
- 49 MET 17 GLY 19
- 50 GLY 19 LYS 59
- 51 GLY 19 ARG 60
- 52 VAL 20 LYS 59
- 53 VAL 20 ARG 60
- 54 THR 23 ILE 25
- 55 ALA 26 ASN 28
- 56 LYS 27 THR 29
- 57 THR 30 PRO 32
- 58 ILE 31 ILE 91
- 59 ILE 31 ASP 92
- 60 PRO 32 ASP 90
- 61 PRO 32 ILE 91
- 62 THR 33 PHE 89
- 63 THR 33 ASP 90
- 64 LYS 34 THR 88
- 65 LYS 34 PHE 89
- 66 HIS 35 VAL 87
- 67 HIS 35 THR 88
- 68 SER 36 GLU 86
- 69 SER 36 VAL 87
- 70 GLN 37 GLU 86
- 71 VAL 38 GLN 84
- 72 VAL 38 ASN 218
- 73 PHE 39 PRO 83
- 74 PHE 39 GLN 84
- 75 PHE 39 ASN 218
- 76 PHE 39 ARG 219
- 77 PHE 39 LEU 220
- 78 SER 40 ALA 42
- 79 SER 40 ARG 80
- 80 SER 40 GLY 81
- 81 SER 40 MET 82
- 82 SER 40 PRO 83
- 83 SER 40 ARG 219
- 84 SER 40 LEU 220
- 85 THR 41 ARG 80
- 86 THR 41 LEU 220
- 87 THR 41 LEU 221
- 88 ALA 42 PRO 79
- 89 ALA 42 ARG 80
- 90 GLU 43 ASN 45
- 91 GLU 43 PRO 79
- 92 ASP 44 GLN 46
- 93 ASP 44 PRO 77
- 94 ASP 44 ALA 78
- 95 ASP 44 PRO 79
- 96 ASN 45 SER 47
- 97 ASN 45 PRO 77
- 98 GLN 46 ALA 48
- 99 SER 47 ASP 73
-100 SER 47 GLY 74
-101 ALA 48 ASN 71
-102 ALA 48 LEU 72
-103 ALA 48 ASP 73
-104 ALA 48 THR 223
-105 VAL 49 PHE 70
-106 VAL 49 ASN 71
-107 VAL 49 LEU 222
-108 VAL 49 THR 223
-109 SER 50 GLN 69
-110 SER 50 PHE 70
-111 SER 50 ASN 71
-112 ILE 51 GLY 68
-113 ILE 51 GLN 69
-114 ILE 51 PHE 70
-115 HIS 52 SER 66
-116 HIS 52 LEU 67
-117 HIS 52 GLY 68
-118 HIS 52 GLN 69
-119 VAL 53 LYS 65
-120 VAL 53 SER 66
-121 VAL 53 LEU 67
-122 LEU 54 ASN 64
-123 LEU 54 LYS 65
-124 LEU 54 SER 66
-125 GLN 55 ASN 64
-126 GLY 56 ARG 58
-127 GLU 57 LYS 59
-128 ARG 58 ARG 60
-129 LYS 59 ALA 61
-130 ARG 60 ALA 62
-131 ARG 60 ASP 63
-132 ALA 61 ASP 63
-133 ALA 62 ASN 64
-134 LYS 65 LEU 67
-135 SER 66 GLY 68
-136 ILE 75 PRO 77
-137 ALA 78 ARG 80
-138 PRO 79 GLY 81
-139 ARG 80 MET 82
-140 GLY 81 PRO 83
-141 ILE 85 ALA 101
-142 ILE 85 LYS 102
-143 GLU 86 SER 100
-144 GLU 86 ALA 101
-145 VAL 87 VAL 99
-146 VAL 87 SER 100
-147 THR 88 HIS 98
-148 THR 88 VAL 99
-149 PHE 89 LEU 97
-150 PHE 89 HIS 98
-151 ASP 90 ILE 96
-152 ASP 90 LEU 97
-153 ILE 91 ALA 93
-154 ILE 91 ASP 94
-155 ILE 91 GLY 95
-156 ILE 91 ILE 96
-157 ILE 91 LEU 97
-158 ASP 92 ASP 94
-159 ASP 92 GLY 95
-160 ALA 93 GLY 95
-161 GLY 95 LYS 115
-162 ILE 96 THR 113
-163 ILE 96 ILE 114
-164 ILE 96 LYS 115
-165 LEU 97 ILE 112
-166 LEU 97 THR 113
-167 HIS 98 LYS 111
-168 HIS 98 ILE 112
-169 HIS 98 THR 113
-170 VAL 99 GLN 110
-171 VAL 99 LYS 111
-172 SER 100 GLU 109
-173 SER 100 GLN 110
-174 ALA 101 LYS 108
-175 ALA 101 GLU 109
-176 LYS 102 LYS 104
-177 LYS 102 SER 106
-178 LYS 102 GLY 107
-179 LYS 102 LYS 108
-180 ASP 103 ASN 105
-181 ASP 103 SER 106
-182 LYS 104 SER 106
-183 ASN 105 GLY 107
-184 ILE 114 ALA 116
-185 LYS 115 SER 117
-186 ALA 116 SER 118
-187 LEU 120 GLU 122
-188 LEU 120 ASP 123
-189 LEU 120 GLU 124
-190 ASN 121 ASP 123
-191 ASN 121 GLU 124
-192 ASN 121 ILE 125
-193 GLU 122 GLU 124
-194 GLU 122 ILE 125
-195 GLU 122 GLN 126
-196 ASP 123 ILE 125
-197 ASP 123 GLN 126
-198 ASP 123 LYS 127
-199 GLU 124 GLN 126
-200 GLU 124 LYS 127
-201 ILE 125 LYS 127
-202 ILE 125 MET 128
-203 GLN 126 MET 128
-204 GLN 126 VAL 129
-205 GLN 126 ARG 130
-206 LYS 127 VAL 129
-207 LYS 127 ARG 130
-208 LYS 127 ASP 131
-209 MET 128 ARG 130
-210 MET 128 ASP 131
-211 MET 128 ALA 132
-212 VAL 129 ASP 131
-213 VAL 129 ALA 132
-214 ARG 130 ALA 132
-215 ARG 130 GLU 133
-216 ASP 131 GLU 133
-217 ASP 131 ALA 134
-218 ASP 131 ASN 135
-219 ALA 132 ALA 134
-220 ALA 132 ASN 135
-221 GLU 133 ASN 135
-222 ALA 134 ALA 136
-223 ASN 135 GLU 137
-224 ASN 135 ALA 138
-225 ALA 136 ALA 138
-226 ALA 136 ASP 139
-227 GLU 137 ASP 139
-228 GLU 137 ARG 140
-229 GLU 137 LYS 141
-230 ALA 138 ARG 140
-231 ALA 138 LYS 141
-232 ALA 138 PHE 142
-233 ASP 139 LYS 141
-234 ASP 139 PHE 142
-235 ASP 139 GLU 143
-236 ARG 140 PHE 142
-237 ARG 140 GLU 143
-238 ARG 140 GLU 144
-239 LYS 141 GLU 143
-240 LYS 141 GLU 144
-241 PHE 142 GLU 144
-242 PHE 142 LEU 145
-243 GLU 143 LEU 145
-244 GLU 143 VAL 146
-245 GLU 144 VAL 146
-246 GLU 144 GLN 147
-247 LEU 145 GLN 147
-248 LEU 145 THR 148
-249 LEU 145 ARG 149
-250 VAL 146 THR 148
-251 VAL 146 ARG 149
-252 VAL 146 ASN 150
-253 GLN 147 ARG 149
-254 GLN 147 ASN 150
-255 THR 148 ASN 150
-256 THR 148 GLN 151
-257 ARG 149 GLN 151
-258 ARG 149 GLY 152
-259 ASN 150 GLY 152
-260 ASN 150 ASP 153
-261 GLN 151 ASP 153
-262 GLN 151 HIS 154
-263 GLN 151 LEU 155
-264 GLY 152 HIS 154
-265 GLY 152 LEU 155
-266 GLY 152 LEU 156
-267 ASP 153 LEU 155
-268 ASP 153 LEU 156
-269 ASP 153 HIS 157
-270 HIS 154 LEU 156
-271 HIS 154 HIS 157
-272 HIS 154 SER 158
-273 LEU 155 HIS 157
-274 LEU 155 SER 158
-275 LEU 155 THR 159
-276 LEU 156 SER 158
-277 LEU 156 THR 159
-278 HIS 157 THR 159
-279 HIS 157 ARG 160
-280 SER 158 ARG 160
-281 SER 158 LYS 161
-282 SER 158 GLN 162
-283 THR 159 LYS 161
-284 THR 159 GLN 162
-285 ARG 160 GLN 162
-286 ARG 160 VAL 163
-287 LYS 161 VAL 163
-288 LYS 161 GLU 164
-289 GLN 162 GLU 164
-290 GLN 162 GLU 165
-291 VAL 163 GLU 165
-292 VAL 163 ALA 166
-293 GLU 164 ALA 166
-294 GLU 165 GLY 167
-295 ALA 166 ASP 168
-296 ALA 166 LYS 169
-297 GLY 167 LYS 169
-298 ASP 168 LEU 170
-299 LEU 170 ALA 172
-300 LEU 170 ASP 173
-301 LEU 170 ASP 174
-302 PRO 171 ASP 173
-303 PRO 171 ASP 174
-304 PRO 171 LYS 175
-305 ALA 172 ASP 174
-306 ALA 172 LYS 175
-307 ASP 173 LYS 175
-308 ASP 173 THR 176
-309 ASP 174 THR 176
-310 ASP 174 ALA 177
-311 LYS 175 ALA 177
-312 LYS 175 ILE 178
-313 THR 176 ILE 178
-314 THR 176 GLU 179
-315 ALA 177 GLU 179
-316 ALA 177 SER 180
-317 ALA 177 ALA 181
-318 ILE 178 SER 180
-319 ILE 178 ALA 181
-320 ILE 178 LEU 182
-321 GLU 179 ALA 181
-322 GLU 179 LEU 182
-323 SER 180 LEU 182
-324 SER 180 THR 183
-325 ALA 181 THR 183
-326 ALA 181 ALA 184
-327 ALA 181 LEU 185
-328 LEU 182 ALA 184
-329 LEU 182 LEU 185
-330 THR 183 LEU 185
-331 THR 183 GLU 186
-332 THR 183 THR 187
-333 ALA 184 GLU 186
-334 ALA 184 THR 187
-335 ALA 184 ALA 188
-336 LEU 185 THR 187
-337 LEU 185 ALA 188
-338 GLU 186 ALA 188
-339 GLU 186 LEU 189
-340 THR 187 LEU 189
-341 THR 187 LYS 190
-342 ALA 188 LYS 190
-343 LEU 189 GLY 191
-344 GLY 191 ASP 193
-345 GLU 192 LYS 194
-346 ASP 193 ALA 195
-347 ASP 193 ALA 196
-348 LYS 194 ALA 196
-349 LYS 194 ILE 197
-350 LYS 194 GLU 198
-351 ALA 195 ILE 197
-352 ALA 195 GLU 198
-353 ALA 195 ALA 199
-354 ALA 196 GLU 198
-355 ALA 196 ALA 199
-356 ALA 196 LYS 200
-357 ILE 197 ALA 199
-358 ILE 197 LYS 200
-359 ILE 197 MET 201
-360 GLU 198 LYS 200
-361 GLU 198 MET 201
-362 ALA 199 MET 201
-363 ALA 199 GLN 202
-364 LYS 200 GLN 202
-365 LYS 200 GLU 203
-366 MET 201 GLU 203
-367 MET 201 LEU 204
-368 MET 201 ALA 205
-369 GLN 202 LEU 204
-370 GLN 202 ALA 205
-371 GLN 202 GLN 206
-372 GLU 203 ALA 205
-373 GLU 203 GLN 206
-374 LEU 204 GLN 206
-375 LEU 204 VAL 207
-376 ALA 205 VAL 207
-377 GLN 206 SER 208
-378 VAL 207 GLN 209
-379 SER 208 LYS 210
-380 SER 208 LEU 211
-381 GLN 209 LEU 211
-382 GLN 209 MET 212
-383 LYS 210 MET 212
-384 LYS 210 GLU 213
-385 LYS 210 ILE 214
-386 LEU 211 GLU 213
-387 LEU 211 ILE 214
-388 LEU 211 ALA 215
-389 MET 212 ILE 214
-390 MET 212 ALA 215
-391 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -212.740186252099
- VDW energy between peptide-group centers: -389.681667951989
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.40269
- 2 VAL 7 ASN 28 -0.54232
- 3 VAL 7 THR 29 -0.52858
- 4 PRO 9 LYS 27 -0.37850
- 5 LEU 10 ALA 26 -0.40223
- 6 LEU 10 GLN 55 -0.49865
- 7 LEU 10 GLY 56 -0.31242
- 8 SER 11 ILE 25 -0.68499
- 9 SER 11 GLN 55 -0.87787
- 10 LEU 12 THR 23 -0.47075
- 11 LEU 12 LEU 24 -0.37159
- 12 LEU 12 LEU 54 -0.68300
- 13 GLY 13 MET 21 -0.38932
- 14 GLY 13 THR 22 -0.49348
- 15 GLY 13 VAL 53 -0.55885
- 16 ILE 14 MET 21 -0.45677
- 17 GLU 15 GLY 19 -0.40719
- 18 GLU 15 VAL 20 -0.84150
- 19 THR 16 GLY 18 -1.04076
- 20 GLY 19 ARG 60 -0.61163
- 21 VAL 20 LYS 59 -0.42279
- 22 VAL 20 ARG 60 -0.54418
- 23 PRO 32 ILE 91 -0.34588
- 24 THR 33 ASP 90 -0.48602
- 25 LYS 34 PHE 89 -0.48469
- 26 HIS 35 THR 88 -0.45335
- 27 SER 36 VAL 87 -0.37313
- 28 PHE 39 ARG 219 -0.68263
- 29 SER 40 LEU 220 -0.38365
- 30 THR 41 LEU 220 -0.35612
- 31 GLU 43 ASN 45 -0.78531
- 32 GLU 43 PRO 79 -0.56663
- 33 SER 47 ASP 73 -0.33394
- 34 SER 47 GLY 74 -0.33411
- 35 ALA 48 LEU 72 -0.51223
- 36 VAL 49 THR 223 -0.73981
- 37 SER 50 PHE 70 -0.85209
- 38 ILE 51 GLN 69 -1.02328
- 39 HIS 52 GLY 68 -0.55940
- 40 VAL 53 SER 66 -0.81058
- 41 LEU 54 ASN 64 -0.32242
- 42 LEU 54 LYS 65 -0.52629
- 43 GLN 55 ASN 64 -0.30273
- 44 ARG 60 ALA 62 -0.90268
- 45 ALA 61 ASP 63 -0.94812
- 46 ILE 85 ALA 101 -0.35638
- 47 GLU 86 ALA 101 -0.31321
- 48 PHE 89 HIS 98 -0.39563
- 49 ASP 90 LEU 97 -0.59646
- 50 ILE 91 GLY 95 -0.44636
- 51 ILE 91 ILE 96 -0.46067
- 52 ASP 92 ASP 94 -0.83405
- 53 ASP 92 GLY 95 -0.30148
- 54 GLY 95 LYS 115 -0.30105
- 55 ILE 96 ILE 114 -0.36071
- 56 LEU 97 THR 113 -0.60639
- 57 HIS 98 ILE 112 -0.61724
- 58 VAL 99 LYS 111 -0.51701
- 59 SER 100 GLU 109 -0.34068
- 60 SER 100 GLN 110 -0.57814
- 61 ALA 101 LYS 108 -0.30976
- 62 ALA 101 GLU 109 -0.30043
- 63 LYS 102 GLY 107 -0.44281
- 64 ASP 103 ASN 105 -0.81811
- 65 LYS 115 SER 117 -0.91304
- 66 LEU 120 GLU 124 -0.46318
- 67 ASN 121 ASP 123 -1.02296
- 68 ASN 121 GLU 124 -0.69345
- 69 GLU 122 GLU 124 -1.77630
- 70 GLU 122 ILE 125 -0.64607
- 71 ASP 123 ILE 125 -1.13651
- 72 ASP 123 GLN 126 -0.56707
- 73 GLU 124 GLN 126 -1.50921
- 74 GLU 124 LYS 127 -0.67816
- 75 ILE 125 LYS 127 -1.47773
- 76 ILE 125 MET 128 -0.37085
- 77 GLN 126 MET 128 -1.17181
- 78 GLN 126 VAL 129 -0.61434
- 79 LYS 127 VAL 129 -1.38356
- 80 LYS 127 ARG 130 -0.47527
- 81 MET 128 ARG 130 -0.77682
- 82 MET 128 ASP 131 -0.45846
- 83 VAL 129 ASP 131 -1.15697
- 84 VAL 129 ALA 132 -0.31042
- 85 ARG 130 ALA 132 -0.58280
- 86 ASP 131 GLU 133 -1.21016
- 87 ASP 131 ALA 134 -0.41119
- 88 ALA 132 ALA 134 -0.84989
- 89 ALA 132 ASN 135 -0.57005
- 90 GLU 133 ASN 135 -1.52703
- 91 ASN 135 GLU 137 -1.25275
- 92 ASN 135 ALA 138 -0.50546
- 93 ALA 136 ALA 138 -1.00805
- 94 ALA 136 ASP 139 -0.48443
- 95 GLU 137 ASP 139 -1.70151
- 96 GLU 137 ARG 140 -0.54569
- 97 ALA 138 ARG 140 -1.09186
- 98 ALA 138 LYS 141 -0.58672
- 99 ASP 139 LYS 141 -1.28837
-100 ASP 139 PHE 142 -0.43785
-101 ARG 140 PHE 142 -0.78456
-102 ARG 140 GLU 143 -0.52113
-103 LYS 141 GLU 143 -1.49487
-104 LYS 141 GLU 144 -0.41753
-105 PHE 142 GLU 144 -0.84014
-106 PHE 142 LEU 145 -0.37090
-107 GLU 143 LEU 145 -1.57155
-108 GLU 143 VAL 146 -0.42382
-109 GLU 144 VAL 146 -0.75704
-110 GLU 144 GLN 147 -0.37166
-111 LEU 145 GLN 147 -1.14662
-112 LEU 145 THR 148 -0.41148
-113 VAL 146 THR 148 -0.76884
-114 VAL 146 ARG 149 -0.45271
-115 GLN 147 ARG 149 -1.16032
-116 GLN 147 ASN 150 -0.39528
-117 THR 148 ASN 150 -0.83440
-118 THR 148 GLN 151 -0.30137
-119 ARG 149 GLN 151 -1.38999
-120 ARG 149 GLY 152 -0.46685
-121 ASN 150 GLY 152 -1.04829
-122 ASN 150 ASP 153 -0.35307
-123 GLN 151 ASP 153 -1.07579
-124 GLN 151 HIS 154 -0.55845
-125 GLY 152 HIS 154 -1.66266
-126 GLY 152 LEU 155 -0.80803
-127 ASP 153 LEU 155 -1.42424
-128 ASP 153 LEU 156 -0.65583
-129 HIS 154 LEU 156 -1.18721
-130 HIS 154 HIS 157 -0.62080
-131 LEU 155 HIS 157 -1.08429
-132 LEU 155 SER 158 -0.51604
-133 LEU 156 SER 158 -0.94043
-134 LEU 156 THR 159 -0.51119
-135 HIS 157 THR 159 -0.95855
-136 SER 158 ARG 160 -0.54506
-137 SER 158 LYS 161 -0.37412
-138 THR 159 LYS 161 -1.25691
-139 THR 159 GLN 162 -0.35447
-140 ARG 160 GLN 162 -0.58060
-141 LYS 161 VAL 163 -1.38494
-142 LYS 161 GLU 164 -0.49437
-143 GLN 162 GLU 164 -0.93695
-144 GLN 162 GLU 165 -0.38448
-145 VAL 163 GLU 165 -1.21236
-146 VAL 163 ALA 166 -0.42441
-147 GLU 164 ALA 166 -1.17218
-148 ALA 166 ASP 168 -0.89545
-149 ALA 166 LYS 169 -0.43532
-150 GLY 167 LYS 169 -0.66342
-151 PRO 171 ASP 173 -1.32112
-152 PRO 171 ASP 174 -0.67294
-153 ALA 172 ASP 174 -1.36433
-154 ALA 172 LYS 175 -0.49087
-155 ASP 173 LYS 175 -0.88167
-156 ASP 174 THR 176 -0.83805
-157 ASP 174 ALA 177 -0.33284
-158 LYS 175 ALA 177 -0.91051
-159 LYS 175 ILE 178 -0.41180
-160 THR 176 ILE 178 -0.94333
-161 THR 176 GLU 179 -0.38026
-162 ALA 177 GLU 179 -1.01947
-163 ALA 177 SER 180 -0.53123
-164 ILE 178 SER 180 -1.39675
-165 ILE 178 ALA 181 -0.62953
-166 GLU 179 ALA 181 -1.14908
-167 GLU 179 LEU 182 -0.45579
-168 SER 180 LEU 182 -1.02450
-169 SER 180 THR 183 -0.42158
-170 ALA 181 THR 183 -1.07505
-171 ALA 181 ALA 184 -0.49301
-172 LEU 182 ALA 184 -1.20061
-173 LEU 182 LEU 185 -0.50325
-174 THR 183 LEU 185 -1.13247
-175 THR 183 GLU 186 -0.45421
-176 ALA 184 GLU 186 -1.20664
-177 ALA 184 THR 187 -0.64319
-178 LEU 185 THR 187 -1.47058
-179 LEU 185 ALA 188 -0.62942
-180 GLU 186 ALA 188 -1.16749
-181 GLU 186 LEU 189 -0.36508
-182 THR 187 LEU 189 -1.01167
-183 ALA 188 LYS 190 -0.65932
-184 ASP 193 ALA 195 -1.02763
-185 ASP 193 ALA 196 -0.39790
-186 LYS 194 ALA 196 -1.14205
-187 LYS 194 ILE 197 -0.59430
-188 ALA 195 ILE 197 -1.33031
-189 ALA 195 GLU 198 -0.83003
-190 ALA 196 GLU 198 -1.42922
-191 ALA 196 ALA 199 -0.55768
-192 ILE 197 ALA 199 -1.01250
-193 ILE 197 LYS 200 -0.51603
-194 GLU 198 LYS 200 -1.15696
-195 GLU 198 MET 201 -0.38157
-196 ALA 199 MET 201 -0.83387
-197 ALA 199 GLN 202 -0.37800
-198 LYS 200 GLN 202 -1.49031
-199 LYS 200 GLU 203 -0.54101
-200 MET 201 GLU 203 -1.23858
-201 MET 201 LEU 204 -0.60625
-202 GLN 202 LEU 204 -1.68039
-203 GLN 202 ALA 205 -0.87064
-204 GLU 203 ALA 205 -1.43783
-205 GLU 203 GLN 206 -0.38986
-206 LEU 204 GLN 206 -0.88270
-207 LEU 204 VAL 207 -0.32802
-208 ALA 205 VAL 207 -0.61258
-209 SER 208 LYS 210 -1.01610
-210 SER 208 LEU 211 -0.45487
-211 GLN 209 LEU 211 -1.00553
-212 GLN 209 MET 212 -0.40986
-213 LYS 210 MET 212 -1.22545
-214 LYS 210 GLU 213 -0.53099
-215 LEU 211 GLU 213 -1.39179
-216 LEU 211 ILE 214 -0.81746
-217 MET 212 ILE 214 -1.47838
-218 MET 212 ALA 215 -0.59380
-219 GLU 213 ALA 215 -0.92064
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.40269
- 2 VAL 7 ASN 28 -0.54232
- 3 PRO 9 LYS 27 -0.37850
- 4 LEU 10 ALA 26 -0.40223
- 5 LEU 10 GLY 56 -0.31242
- 6 SER 11 ILE 25 -0.68499
- 7 SER 11 GLN 55 -0.87787
- 8 LEU 12 THR 23 -0.47075
- 9 LEU 12 LEU 54 -0.68300
- 10 GLY 13 THR 22 -0.49348
- 11 GLY 13 VAL 53 -0.55885
- 12 ILE 14 MET 21 -0.45677
- 13 GLU 15 VAL 20 -0.84150
- 14 THR 16 GLY 18 -1.04076
- 15 GLY 19 ARG 60 -0.61163
- 16 VAL 20 LYS 59 -0.42279
- 17 PRO 32 ILE 91 -0.34588
- 18 THR 33 ASP 90 -0.48602
- 19 LYS 34 PHE 89 -0.48469
- 20 HIS 35 THR 88 -0.45335
- 21 SER 36 VAL 87 -0.37313
- 22 PHE 39 ARG 219 -0.68263
- 23 SER 40 LEU 220 -0.38365
- 24 GLU 43 ASN 45 -0.78531
- 25 GLU 43 PRO 79 -0.56663
- 26 SER 47 GLY 74 -0.33411
- 27 ALA 48 LEU 72 -0.51223
- 28 VAL 49 THR 223 -0.73981
- 29 SER 50 PHE 70 -0.85209
- 30 ILE 51 GLN 69 -1.02328
- 31 HIS 52 GLY 68 -0.55940
- 32 VAL 53 SER 66 -0.81058
- 33 LEU 54 LYS 65 -0.52629
- 34 GLN 55 ASN 64 -0.30273
- 35 ARG 60 ALA 62 -0.90268
- 36 ALA 61 ASP 63 -0.94812
- 37 ILE 85 ALA 101 -0.35638
- 38 PHE 89 HIS 98 -0.39563
- 39 ASP 90 LEU 97 -0.59646
- 40 ILE 91 ILE 96 -0.46067
- 41 ASP 92 ASP 94 -0.83405
- 42 ASP 92 GLY 95 -0.30148
- 43 GLY 95 LYS 115 -0.30105
- 44 ILE 96 ILE 114 -0.36071
- 45 LEU 97 THR 113 -0.60639
- 46 HIS 98 ILE 112 -0.61724
- 47 VAL 99 LYS 111 -0.51701
- 48 SER 100 GLN 110 -0.57814
- 49 ALA 101 LYS 108 -0.30976
- 50 LYS 102 GLY 107 -0.44281
- 51 ASP 103 ASN 105 -0.81811
- 52 LYS 115 SER 117 -0.91304
- 53 LEU 120 GLU 124 -0.46318
- 54 ASN 121 ASP 123 -1.02296
- 55 ASN 121 GLU 124 -0.69345
- 56 GLU 122 GLU 124 -1.77630
- 57 GLU 122 ILE 125 -0.64607
- 58 ASP 123 ILE 125 -1.13651
- 59 ASP 123 GLN 126 -0.56707
- 60 GLU 124 GLN 126 -1.50921
- 61 GLU 124 LYS 127 -0.67816
- 62 ILE 125 LYS 127 -1.47773
- 63 ILE 125 MET 128 -0.37085
- 64 GLN 126 MET 128 -1.17181
- 65 GLN 126 VAL 129 -0.61434
- 66 LYS 127 VAL 129 -1.38356
- 67 LYS 127 ARG 130 -0.47527
- 68 MET 128 ARG 130 -0.77682
- 69 MET 128 ASP 131 -0.45846
- 70 VAL 129 ASP 131 -1.15697
- 71 VAL 129 ALA 132 -0.31042
- 72 ARG 130 ALA 132 -0.58280
- 73 ASP 131 GLU 133 -1.21016
- 74 ASP 131 ALA 134 -0.41119
- 75 ALA 132 ALA 134 -0.84989
- 76 ALA 132 ASN 135 -0.57005
- 77 GLU 133 ASN 135 -1.52703
- 78 ASN 135 GLU 137 -1.25275
- 79 ASN 135 ALA 138 -0.50546
- 80 ALA 136 ALA 138 -1.00805
- 81 ALA 136 ASP 139 -0.48443
- 82 GLU 137 ASP 139 -1.70151
- 83 GLU 137 ARG 140 -0.54569
- 84 ALA 138 ARG 140 -1.09186
- 85 ALA 138 LYS 141 -0.58672
- 86 ASP 139 LYS 141 -1.28837
- 87 ASP 139 PHE 142 -0.43785
- 88 ARG 140 PHE 142 -0.78456
- 89 ARG 140 GLU 143 -0.52113
- 90 LYS 141 GLU 143 -1.49487
- 91 LYS 141 GLU 144 -0.41753
- 92 PHE 142 GLU 144 -0.84014
- 93 PHE 142 LEU 145 -0.37090
- 94 GLU 143 LEU 145 -1.57155
- 95 GLU 143 VAL 146 -0.42382
- 96 GLU 144 VAL 146 -0.75704
- 97 GLU 144 GLN 147 -0.37166
- 98 LEU 145 GLN 147 -1.14662
- 99 LEU 145 THR 148 -0.41148
-100 VAL 146 THR 148 -0.76884
-101 VAL 146 ARG 149 -0.45271
-102 GLN 147 ARG 149 -1.16032
-103 GLN 147 ASN 150 -0.39528
-104 THR 148 ASN 150 -0.83440
-105 THR 148 GLN 151 -0.30137
-106 ARG 149 GLN 151 -1.38999
-107 ARG 149 GLY 152 -0.46685
-108 ASN 150 GLY 152 -1.04829
-109 ASN 150 ASP 153 -0.35307
-110 GLN 151 ASP 153 -1.07579
-111 GLN 151 HIS 154 -0.55845
-112 GLY 152 HIS 154 -1.66266
-113 GLY 152 LEU 155 -0.80803
-114 ASP 153 LEU 155 -1.42424
-115 ASP 153 LEU 156 -0.65583
-116 HIS 154 LEU 156 -1.18721
-117 HIS 154 HIS 157 -0.62080
-118 LEU 155 HIS 157 -1.08429
-119 LEU 155 SER 158 -0.51604
-120 LEU 156 SER 158 -0.94043
-121 LEU 156 THR 159 -0.51119
-122 HIS 157 THR 159 -0.95855
-123 SER 158 ARG 160 -0.54506
-124 SER 158 LYS 161 -0.37412
-125 THR 159 LYS 161 -1.25691
-126 THR 159 GLN 162 -0.35447
-127 ARG 160 GLN 162 -0.58060
-128 LYS 161 VAL 163 -1.38494
-129 LYS 161 GLU 164 -0.49437
-130 GLN 162 GLU 164 -0.93695
-131 GLN 162 GLU 165 -0.38448
-132 VAL 163 GLU 165 -1.21236
-133 VAL 163 ALA 166 -0.42441
-134 GLU 164 ALA 166 -1.17218
-135 ALA 166 ASP 168 -0.89545
-136 ALA 166 LYS 169 -0.43532
-137 GLY 167 LYS 169 -0.66342
-138 PRO 171 ASP 173 -1.32112
-139 PRO 171 ASP 174 -0.67294
-140 ALA 172 ASP 174 -1.36433
-141 ALA 172 LYS 175 -0.49087
-142 ASP 173 LYS 175 -0.88167
-143 ASP 174 THR 176 -0.83805
-144 ASP 174 ALA 177 -0.33284
-145 LYS 175 ALA 177 -0.91051
-146 LYS 175 ILE 178 -0.41180
-147 THR 176 ILE 178 -0.94333
-148 THR 176 GLU 179 -0.38026
-149 ALA 177 GLU 179 -1.01947
-150 ALA 177 SER 180 -0.53123
-151 ILE 178 SER 180 -1.39675
-152 ILE 178 ALA 181 -0.62953
-153 GLU 179 ALA 181 -1.14908
-154 GLU 179 LEU 182 -0.45579
-155 SER 180 LEU 182 -1.02450
-156 SER 180 THR 183 -0.42158
-157 ALA 181 THR 183 -1.07505
-158 ALA 181 ALA 184 -0.49301
-159 LEU 182 ALA 184 -1.20061
-160 LEU 182 LEU 185 -0.50325
-161 THR 183 LEU 185 -1.13247
-162 THR 183 GLU 186 -0.45421
-163 ALA 184 GLU 186 -1.20664
-164 ALA 184 THR 187 -0.64319
-165 LEU 185 THR 187 -1.47058
-166 LEU 185 ALA 188 -0.62942
-167 GLU 186 ALA 188 -1.16749
-168 GLU 186 LEU 189 -0.36508
-169 THR 187 LEU 189 -1.01167
-170 ALA 188 LYS 190 -0.65932
-171 ASP 193 ALA 195 -1.02763
-172 ASP 193 ALA 196 -0.39790
-173 LYS 194 ALA 196 -1.14205
-174 LYS 194 ILE 197 -0.59430
-175 ALA 195 ILE 197 -1.33031
-176 ALA 195 GLU 198 -0.83003
-177 ALA 196 GLU 198 -1.42922
-178 ALA 196 ALA 199 -0.55768
-179 ILE 197 ALA 199 -1.01250
-180 ILE 197 LYS 200 -0.51603
-181 GLU 198 LYS 200 -1.15696
-182 GLU 198 MET 201 -0.38157
-183 ALA 199 MET 201 -0.83387
-184 ALA 199 GLN 202 -0.37800
-185 LYS 200 GLN 202 -1.49031
-186 LYS 200 GLU 203 -0.54101
-187 MET 201 GLU 203 -1.23858
-188 MET 201 LEU 204 -0.60625
-189 GLN 202 LEU 204 -1.68039
-190 GLN 202 ALA 205 -0.87064
-191 GLU 203 ALA 205 -1.43783
-192 GLU 203 GLN 206 -0.38986
-193 LEU 204 GLN 206 -0.88270
-194 LEU 204 VAL 207 -0.32802
-195 ALA 205 VAL 207 -0.61258
-196 SER 208 LYS 210 -1.01610
-197 SER 208 LEU 211 -0.45487
-198 GLN 209 LEU 211 -1.00553
-199 GLN 209 MET 212 -0.40986
-200 LYS 210 MET 212 -1.22545
-201 LYS 210 GLU 213 -0.53099
-202 LEU 211 GLU 213 -1.39179
-203 LEU 211 ILE 214 -0.81746
-204 MET 212 ILE 214 -1.47838
-205 MET 212 ALA 215 -0.59380
-206 GLU 213 ALA 215 -0.92064
-Helix 1 121 133
-Helix 2 135 160
-Helix 3 173 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 88 92 98 94
-antiparallel beta 8 94 100 115 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 89 93 99 95
- beta 95 101 116 110
- helix 122 134
- helix 136 161
- helix 174 191
- helix 194 209
- helix 210 216
- roznica 0.381939088484468 1
- roznica 0.381907761106540 1
- roznica 0.381866181788305 1
- roznica 0.381814398176836 1
- roznica 0.381752479758149 1
- roznica 0.381680517814744 1
- roznica 0.381598625144638 1
- roznica 0.381506935554445 1
- roznica 0.381405603132667 1
- roznica 0.381294801308284 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 THR 16 GLY 18
- 46 THR 16 GLY 19
- 47 THR 16 LEU 220
- 48 THR 16 LEU 221
- 49 MET 17 GLY 19
- 50 GLY 19 LYS 59
- 51 GLY 19 ARG 60
- 52 VAL 20 LYS 59
- 53 VAL 20 ARG 60
- 54 THR 23 ILE 25
- 55 ALA 26 ASN 28
- 56 LYS 27 THR 29
- 57 THR 30 PRO 32
- 58 ILE 31 ILE 91
- 59 ILE 31 ASP 92
- 60 PRO 32 ASP 90
- 61 PRO 32 ILE 91
- 62 THR 33 PHE 89
- 63 THR 33 ASP 90
- 64 LYS 34 THR 88
- 65 LYS 34 PHE 89
- 66 HIS 35 VAL 87
- 67 HIS 35 THR 88
- 68 SER 36 GLU 86
- 69 SER 36 VAL 87
- 70 GLN 37 GLU 86
- 71 VAL 38 GLN 84
- 72 VAL 38 ASN 218
- 73 PHE 39 PRO 83
- 74 PHE 39 GLN 84
- 75 PHE 39 ASN 218
- 76 PHE 39 ARG 219
- 77 PHE 39 LEU 220
- 78 SER 40 ALA 42
- 79 SER 40 ARG 80
- 80 SER 40 GLY 81
- 81 SER 40 MET 82
- 82 SER 40 PRO 83
- 83 SER 40 ARG 219
- 84 SER 40 LEU 220
- 85 THR 41 ARG 80
- 86 THR 41 LEU 220
- 87 THR 41 LEU 221
- 88 ALA 42 PRO 79
- 89 ALA 42 ARG 80
- 90 GLU 43 ASN 45
- 91 GLU 43 PRO 79
- 92 ASP 44 GLN 46
- 93 ASP 44 PRO 77
- 94 ASP 44 ALA 78
- 95 ASP 44 PRO 79
- 96 ASN 45 SER 47
- 97 ASN 45 PRO 77
- 98 GLN 46 ALA 48
- 99 SER 47 ASP 73
-100 SER 47 GLY 74
-101 ALA 48 ASN 71
-102 ALA 48 LEU 72
-103 ALA 48 ASP 73
-104 ALA 48 THR 223
-105 VAL 49 PHE 70
-106 VAL 49 ASN 71
-107 VAL 49 LEU 222
-108 VAL 49 THR 223
-109 SER 50 GLN 69
-110 SER 50 PHE 70
-111 SER 50 ASN 71
-112 ILE 51 GLY 68
-113 ILE 51 GLN 69
-114 ILE 51 PHE 70
-115 HIS 52 SER 66
-116 HIS 52 LEU 67
-117 HIS 52 GLY 68
-118 HIS 52 GLN 69
-119 VAL 53 LYS 65
-120 VAL 53 SER 66
-121 VAL 53 LEU 67
-122 LEU 54 ASN 64
-123 LEU 54 LYS 65
-124 LEU 54 SER 66
-125 GLN 55 ASN 64
-126 GLY 56 ARG 58
-127 GLU 57 LYS 59
-128 ARG 58 ARG 60
-129 LYS 59 ALA 61
-130 ARG 60 ALA 62
-131 ARG 60 ASP 63
-132 ALA 61 ASP 63
-133 ALA 62 ASN 64
-134 LYS 65 LEU 67
-135 SER 66 GLY 68
-136 ILE 75 PRO 77
-137 ALA 78 ARG 80
-138 PRO 79 GLY 81
-139 ARG 80 MET 82
-140 GLY 81 PRO 83
-141 ILE 85 ALA 101
-142 ILE 85 LYS 102
-143 GLU 86 SER 100
-144 GLU 86 ALA 101
-145 VAL 87 VAL 99
-146 VAL 87 SER 100
-147 THR 88 HIS 98
-148 THR 88 VAL 99
-149 PHE 89 LEU 97
-150 PHE 89 HIS 98
-151 ASP 90 ILE 96
-152 ASP 90 LEU 97
-153 ILE 91 ALA 93
-154 ILE 91 ASP 94
-155 ILE 91 GLY 95
-156 ILE 91 ILE 96
-157 ILE 91 LEU 97
-158 ASP 92 ASP 94
-159 ASP 92 GLY 95
-160 ALA 93 GLY 95
-161 GLY 95 LYS 115
-162 ILE 96 THR 113
-163 ILE 96 ILE 114
-164 ILE 96 LYS 115
-165 LEU 97 ILE 112
-166 LEU 97 THR 113
-167 HIS 98 LYS 111
-168 HIS 98 ILE 112
-169 HIS 98 THR 113
-170 VAL 99 GLN 110
-171 VAL 99 LYS 111
-172 SER 100 GLU 109
-173 SER 100 GLN 110
-174 ALA 101 LYS 108
-175 ALA 101 GLU 109
-176 LYS 102 LYS 104
-177 LYS 102 SER 106
-178 LYS 102 GLY 107
-179 LYS 102 LYS 108
-180 ASP 103 ASN 105
-181 ASP 103 SER 106
-182 LYS 104 SER 106
-183 ASN 105 GLY 107
-184 ILE 114 ALA 116
-185 LYS 115 SER 117
-186 ALA 116 SER 118
-187 LEU 120 GLU 122
-188 LEU 120 ASP 123
-189 LEU 120 GLU 124
-190 ASN 121 ASP 123
-191 ASN 121 GLU 124
-192 ASN 121 ILE 125
-193 GLU 122 GLU 124
-194 GLU 122 ILE 125
-195 GLU 122 GLN 126
-196 ASP 123 ILE 125
-197 ASP 123 GLN 126
-198 ASP 123 LYS 127
-199 GLU 124 GLN 126
-200 GLU 124 LYS 127
-201 ILE 125 LYS 127
-202 ILE 125 MET 128
-203 GLN 126 MET 128
-204 GLN 126 VAL 129
-205 GLN 126 ARG 130
-206 LYS 127 VAL 129
-207 LYS 127 ARG 130
-208 LYS 127 ASP 131
-209 MET 128 ARG 130
-210 MET 128 ASP 131
-211 MET 128 ALA 132
-212 VAL 129 ASP 131
-213 VAL 129 ALA 132
-214 ARG 130 ALA 132
-215 ARG 130 GLU 133
-216 ASP 131 GLU 133
-217 ASP 131 ALA 134
-218 ASP 131 ASN 135
-219 ALA 132 ALA 134
-220 ALA 132 ASN 135
-221 GLU 133 ASN 135
-222 ALA 134 ALA 136
-223 ASN 135 GLU 137
-224 ASN 135 ALA 138
-225 ALA 136 ALA 138
-226 ALA 136 ASP 139
-227 GLU 137 ASP 139
-228 GLU 137 ARG 140
-229 GLU 137 LYS 141
-230 ALA 138 ARG 140
-231 ALA 138 LYS 141
-232 ALA 138 PHE 142
-233 ASP 139 LYS 141
-234 ASP 139 PHE 142
-235 ASP 139 GLU 143
-236 ARG 140 PHE 142
-237 ARG 140 GLU 143
-238 ARG 140 GLU 144
-239 LYS 141 GLU 143
-240 LYS 141 GLU 144
-241 PHE 142 GLU 144
-242 PHE 142 LEU 145
-243 GLU 143 LEU 145
-244 GLU 143 VAL 146
-245 GLU 144 VAL 146
-246 GLU 144 GLN 147
-247 LEU 145 GLN 147
-248 LEU 145 THR 148
-249 LEU 145 ARG 149
-250 VAL 146 THR 148
-251 VAL 146 ARG 149
-252 VAL 146 ASN 150
-253 GLN 147 ARG 149
-254 GLN 147 ASN 150
-255 THR 148 ASN 150
-256 THR 148 GLN 151
-257 ARG 149 GLN 151
-258 ARG 149 GLY 152
-259 ASN 150 GLY 152
-260 ASN 150 ASP 153
-261 GLN 151 ASP 153
-262 GLN 151 HIS 154
-263 GLN 151 LEU 155
-264 GLY 152 HIS 154
-265 GLY 152 LEU 155
-266 GLY 152 LEU 156
-267 ASP 153 LEU 155
-268 ASP 153 LEU 156
-269 ASP 153 HIS 157
-270 HIS 154 LEU 156
-271 HIS 154 HIS 157
-272 HIS 154 SER 158
-273 LEU 155 HIS 157
-274 LEU 155 SER 158
-275 LEU 155 THR 159
-276 LEU 156 SER 158
-277 LEU 156 THR 159
-278 HIS 157 THR 159
-279 HIS 157 ARG 160
-280 SER 158 ARG 160
-281 SER 158 LYS 161
-282 SER 158 GLN 162
-283 THR 159 LYS 161
-284 THR 159 GLN 162
-285 ARG 160 GLN 162
-286 ARG 160 VAL 163
-287 LYS 161 VAL 163
-288 LYS 161 GLU 164
-289 GLN 162 GLU 164
-290 GLN 162 GLU 165
-291 VAL 163 GLU 165
-292 VAL 163 ALA 166
-293 GLU 164 ALA 166
-294 GLU 165 GLY 167
-295 ALA 166 ASP 168
-296 ALA 166 LYS 169
-297 GLY 167 LYS 169
-298 ASP 168 LEU 170
-299 LEU 170 ALA 172
-300 LEU 170 ASP 173
-301 LEU 170 ASP 174
-302 PRO 171 ASP 173
-303 PRO 171 ASP 174
-304 PRO 171 LYS 175
-305 ALA 172 ASP 174
-306 ALA 172 LYS 175
-307 ASP 173 LYS 175
-308 ASP 173 THR 176
-309 ASP 174 THR 176
-310 ASP 174 ALA 177
-311 LYS 175 ALA 177
-312 LYS 175 ILE 178
-313 THR 176 ILE 178
-314 THR 176 GLU 179
-315 ALA 177 GLU 179
-316 ALA 177 SER 180
-317 ALA 177 ALA 181
-318 ILE 178 SER 180
-319 ILE 178 ALA 181
-320 ILE 178 LEU 182
-321 GLU 179 ALA 181
-322 GLU 179 LEU 182
-323 SER 180 LEU 182
-324 SER 180 THR 183
-325 ALA 181 THR 183
-326 ALA 181 ALA 184
-327 ALA 181 LEU 185
-328 LEU 182 ALA 184
-329 LEU 182 LEU 185
-330 THR 183 LEU 185
-331 THR 183 GLU 186
-332 THR 183 THR 187
-333 ALA 184 GLU 186
-334 ALA 184 THR 187
-335 ALA 184 ALA 188
-336 LEU 185 THR 187
-337 LEU 185 ALA 188
-338 GLU 186 ALA 188
-339 GLU 186 LEU 189
-340 THR 187 LEU 189
-341 THR 187 LYS 190
-342 ALA 188 LYS 190
-343 LEU 189 GLY 191
-344 GLY 191 ASP 193
-345 GLU 192 LYS 194
-346 ASP 193 ALA 195
-347 ASP 193 ALA 196
-348 LYS 194 ALA 196
-349 LYS 194 ILE 197
-350 LYS 194 GLU 198
-351 ALA 195 ILE 197
-352 ALA 195 GLU 198
-353 ALA 195 ALA 199
-354 ALA 196 GLU 198
-355 ALA 196 ALA 199
-356 ALA 196 LYS 200
-357 ILE 197 ALA 199
-358 ILE 197 LYS 200
-359 ILE 197 MET 201
-360 GLU 198 LYS 200
-361 GLU 198 MET 201
-362 ALA 199 MET 201
-363 ALA 199 GLN 202
-364 LYS 200 GLN 202
-365 LYS 200 GLU 203
-366 MET 201 GLU 203
-367 MET 201 LEU 204
-368 MET 201 ALA 205
-369 GLN 202 LEU 204
-370 GLN 202 ALA 205
-371 GLN 202 GLN 206
-372 GLU 203 ALA 205
-373 GLU 203 GLN 206
-374 LEU 204 GLN 206
-375 LEU 204 VAL 207
-376 ALA 205 VAL 207
-377 GLN 206 SER 208
-378 VAL 207 GLN 209
-379 SER 208 LYS 210
-380 SER 208 LEU 211
-381 GLN 209 LEU 211
-382 GLN 209 MET 212
-383 LYS 210 MET 212
-384 LYS 210 GLU 213
-385 LYS 210 ILE 214
-386 LEU 211 GLU 213
-387 LEU 211 ILE 214
-388 LEU 211 ALA 215
-389 MET 212 ILE 214
-390 MET 212 ALA 215
-391 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -212.729216873326
- VDW energy between peptide-group centers: -389.696948137234
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.39962
- 2 VAL 7 ASN 28 -0.53993
- 3 VAL 7 THR 29 -0.52960
- 4 PRO 9 LYS 27 -0.38018
- 5 LEU 10 ALA 26 -0.40411
- 6 LEU 10 GLN 55 -0.49952
- 7 LEU 10 GLY 56 -0.31214
- 8 SER 11 ILE 25 -0.67968
- 9 SER 11 GLN 55 -0.88645
- 10 LEU 12 THR 23 -0.47173
- 11 LEU 12 LEU 24 -0.37191
- 12 LEU 12 LEU 54 -0.68531
- 13 GLY 13 MET 21 -0.38507
- 14 GLY 13 THR 22 -0.48945
- 15 GLY 13 VAL 53 -0.55992
- 16 ILE 14 MET 21 -0.45273
- 17 GLU 15 GLY 19 -0.40349
- 18 GLU 15 VAL 20 -0.83339
- 19 THR 16 GLY 18 -1.03392
- 20 GLY 19 ARG 60 -0.61074
- 21 VAL 20 LYS 59 -0.42264
- 22 VAL 20 ARG 60 -0.54637
- 23 PRO 32 ILE 91 -0.34698
- 24 THR 33 ASP 90 -0.48876
- 25 LYS 34 THR 88 -0.30004
- 26 LYS 34 PHE 89 -0.48542
- 27 HIS 35 THR 88 -0.45195
- 28 SER 36 VAL 87 -0.37220
- 29 PHE 39 ARG 219 -0.68087
- 30 SER 40 LEU 220 -0.38306
- 31 THR 41 LEU 220 -0.35559
- 32 GLU 43 ASN 45 -0.79369
- 33 GLU 43 PRO 79 -0.56409
- 34 SER 47 ASP 73 -0.33520
- 35 SER 47 GLY 74 -0.33572
- 36 ALA 48 LEU 72 -0.50956
- 37 VAL 49 THR 223 -0.74554
- 38 SER 50 PHE 70 -0.85332
- 39 ILE 51 GLN 69 -1.01577
- 40 HIS 52 GLY 68 -0.55838
- 41 VAL 53 SER 66 -0.80513
- 42 LEU 54 ASN 64 -0.32396
- 43 LEU 54 LYS 65 -0.52416
- 44 GLN 55 ASN 64 -0.30297
- 45 ARG 60 ALA 62 -0.90295
- 46 ALA 61 ASP 63 -0.96334
- 47 ILE 85 ALA 101 -0.35907
- 48 GLU 86 ALA 101 -0.31572
- 49 PHE 89 HIS 98 -0.39501
- 50 ASP 90 LEU 97 -0.59538
- 51 ILE 91 GLY 95 -0.44524
- 52 ILE 91 ILE 96 -0.46151
- 53 ASP 92 ASP 94 -0.83735
- 54 GLY 95 LYS 115 -0.30595
- 55 ILE 96 ILE 114 -0.36053
- 56 LEU 97 THR 113 -0.60597
- 57 HIS 98 ILE 112 -0.61916
- 58 VAL 99 LYS 111 -0.51897
- 59 SER 100 GLU 109 -0.34248
- 60 SER 100 GLN 110 -0.57296
- 61 ALA 101 LYS 108 -0.30617
- 62 LYS 102 GLY 107 -0.43799
- 63 ASP 103 ASN 105 -0.81251
- 64 LYS 115 SER 117 -0.90980
- 65 LEU 120 GLU 124 -0.46552
- 66 ASN 121 ASP 123 -1.02455
- 67 ASN 121 GLU 124 -0.68582
- 68 GLU 122 GLU 124 -1.74062
- 69 GLU 122 ILE 125 -0.64336
- 70 ASP 123 ILE 125 -1.14273
- 71 ASP 123 GLN 126 -0.56621
- 72 GLU 124 GLN 126 -1.50601
- 73 GLU 124 LYS 127 -0.67505
- 74 ILE 125 LYS 127 -1.46172
- 75 ILE 125 MET 128 -0.36892
- 76 GLN 126 MET 128 -1.17198
- 77 GLN 126 VAL 129 -0.61396
- 78 LYS 127 VAL 129 -1.38551
- 79 LYS 127 ARG 130 -0.47775
- 80 MET 128 ARG 130 -0.78303
- 81 MET 128 ASP 131 -0.45874
- 82 VAL 129 ASP 131 -1.14200
- 83 VAL 129 ALA 132 -0.30781
- 84 ARG 130 ALA 132 -0.58103
- 85 ASP 131 GLU 133 -1.21750
- 86 ASP 131 ALA 134 -0.41437
- 87 ALA 132 ALA 134 -0.85451
- 88 ALA 132 ASN 135 -0.57013
- 89 GLU 133 ASN 135 -1.52496
- 90 ASN 135 GLU 137 -1.24647
- 91 ASN 135 ALA 138 -0.50795
- 92 ALA 136 ALA 138 -1.01672
- 93 ALA 136 ASP 139 -0.48440
- 94 GLU 137 ASP 139 -1.68141
- 95 GLU 137 ARG 140 -0.54352
- 96 ALA 138 ARG 140 -1.09292
- 97 ALA 138 LYS 141 -0.58966
- 98 ASP 139 LYS 141 -1.30040
- 99 ASP 139 PHE 142 -0.43900
-100 ARG 140 PHE 142 -0.78392
-101 ARG 140 GLU 143 -0.52197
-102 LYS 141 GLU 143 -1.50648
-103 LYS 141 GLU 144 -0.41755
-104 PHE 142 GLU 144 -0.83910
-105 PHE 142 LEU 145 -0.36837
-106 GLU 143 LEU 145 -1.56864
-107 GLU 143 VAL 146 -0.42251
-108 GLU 144 VAL 146 -0.75545
-109 GLU 144 GLN 147 -0.37045
-110 LEU 145 GLN 147 -1.14563
-111 LEU 145 THR 148 -0.41235
-112 VAL 146 THR 148 -0.76869
-113 VAL 146 ARG 149 -0.45233
-114 GLN 147 ARG 149 -1.15951
-115 GLN 147 ASN 150 -0.39432
-116 THR 148 ASN 150 -0.83112
-117 THR 148 GLN 151 -0.30131
-118 ARG 149 GLN 151 -1.39668
-119 ARG 149 GLY 152 -0.46641
-120 ASN 150 GLY 152 -1.05172
-121 ASN 150 ASP 153 -0.35497
-122 GLN 151 ASP 153 -1.08085
-123 GLN 151 HIS 154 -0.56141
-124 GLY 152 HIS 154 -1.68323
-125 GLY 152 LEU 155 -0.80810
-126 ASP 153 LEU 155 -1.42080
-127 ASP 153 LEU 156 -0.65690
-128 HIS 154 LEU 156 -1.19264
-129 HIS 154 HIS 157 -0.62158
-130 LEU 155 HIS 157 -1.08909
-131 LEU 155 SER 158 -0.51465
-132 LEU 156 SER 158 -0.93531
-133 LEU 156 THR 159 -0.50679
-134 HIS 157 THR 159 -0.95128
-135 SER 158 ARG 160 -0.54553
-136 SER 158 LYS 161 -0.37519
-137 THR 159 LYS 161 -1.26420
-138 THR 159 GLN 162 -0.35541
-139 ARG 160 GLN 162 -0.57951
-140 LYS 161 VAL 163 -1.36897
-141 LYS 161 GLU 164 -0.49617
-142 GLN 162 GLU 164 -0.94627
-143 GLN 162 GLU 165 -0.38751
-144 VAL 163 GLU 165 -1.22177
-145 VAL 163 ALA 166 -0.42723
-146 GLU 164 ALA 166 -1.17307
-147 ALA 166 ASP 168 -0.89156
-148 ALA 166 LYS 169 -0.43638
-149 GLY 167 LYS 169 -0.66938
-150 PRO 171 ASP 173 -1.31576
-151 PRO 171 ASP 174 -0.67511
-152 ALA 172 ASP 174 -1.37230
-153 ALA 172 LYS 175 -0.49353
-154 ASP 173 LYS 175 -0.87742
-155 ASP 174 THR 176 -0.83676
-156 ASP 174 ALA 177 -0.33137
-157 LYS 175 ALA 177 -0.90277
-158 LYS 175 ILE 178 -0.41085
-159 THR 176 ILE 178 -0.94937
-160 THR 176 GLU 179 -0.38007
-161 ALA 177 GLU 179 -1.01853
-162 ALA 177 SER 180 -0.52830
-163 ILE 178 SER 180 -1.39615
-164 ILE 178 ALA 181 -0.62566
-165 GLU 179 ALA 181 -1.14701
-166 GLU 179 LEU 182 -0.45507
-167 SER 180 LEU 182 -1.02408
-168 SER 180 THR 183 -0.42128
-169 ALA 181 THR 183 -1.07638
-170 ALA 181 ALA 184 -0.49433
-171 LEU 182 ALA 184 -1.19840
-172 LEU 182 LEU 185 -0.50667
-173 THR 183 LEU 185 -1.14649
-174 THR 183 GLU 186 -0.45663
-175 ALA 184 GLU 186 -1.20224
-176 ALA 184 THR 187 -0.64825
-177 LEU 185 THR 187 -1.47716
-178 LEU 185 ALA 188 -0.63174
-179 GLU 186 ALA 188 -1.16809
-180 GLU 186 LEU 189 -0.36630
-181 THR 187 LEU 189 -1.01294
-182 ALA 188 LYS 190 -0.65728
-183 ASP 193 ALA 195 -1.02031
-184 ASP 193 ALA 196 -0.39618
-185 LYS 194 ALA 196 -1.14663
-186 LYS 194 ILE 197 -0.59647
-187 ALA 195 ILE 197 -1.32885
-188 ALA 195 GLU 198 -0.83001
-189 ALA 196 GLU 198 -1.43453
-190 ALA 196 ALA 199 -0.55889
-191 ILE 197 ALA 199 -1.00609
-192 ILE 197 LYS 200 -0.51715
-193 GLU 198 LYS 200 -1.16611
-194 GLU 198 MET 201 -0.38244
-195 ALA 199 MET 201 -0.83302
-196 ALA 199 GLN 202 -0.37960
-197 LYS 200 GLN 202 -1.48650
-198 LYS 200 GLU 203 -0.53920
-199 MET 201 GLU 203 -1.23837
-200 MET 201 LEU 204 -0.60532
-201 GLN 202 LEU 204 -1.67538
-202 GLN 202 ALA 205 -0.86896
-203 GLU 203 ALA 205 -1.44348
-204 GLU 203 GLN 206 -0.38894
-205 LEU 204 GLN 206 -0.88279
-206 LEU 204 VAL 207 -0.32647
-207 ALA 205 VAL 207 -0.60633
-208 SER 208 LYS 210 -1.02554
-209 SER 208 LEU 211 -0.45795
-210 GLN 209 LEU 211 -1.00575
-211 GLN 209 MET 212 -0.41039
-212 LYS 210 MET 212 -1.21425
-213 LYS 210 GLU 213 -0.52907
-214 LEU 211 GLU 213 -1.39441
-215 LEU 211 ILE 214 -0.82193
-216 MET 212 ILE 214 -1.48667
-217 MET 212 ALA 215 -0.59530
-218 GLU 213 ALA 215 -0.91899
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.39962
- 2 VAL 7 ASN 28 -0.53993
- 3 PRO 9 LYS 27 -0.38018
- 4 LEU 10 ALA 26 -0.40411
- 5 LEU 10 GLY 56 -0.31214
- 6 SER 11 ILE 25 -0.67968
- 7 SER 11 GLN 55 -0.88645
- 8 LEU 12 THR 23 -0.47173
- 9 LEU 12 LEU 54 -0.68531
- 10 GLY 13 THR 22 -0.48945
- 11 GLY 13 VAL 53 -0.55992
- 12 ILE 14 MET 21 -0.45273
- 13 GLU 15 VAL 20 -0.83339
- 14 THR 16 GLY 18 -1.03392
- 15 GLY 19 ARG 60 -0.61074
- 16 VAL 20 LYS 59 -0.42264
- 17 PRO 32 ILE 91 -0.34698
- 18 THR 33 ASP 90 -0.48876
- 19 LYS 34 PHE 89 -0.48542
- 20 HIS 35 THR 88 -0.45195
- 21 SER 36 VAL 87 -0.37220
- 22 PHE 39 ARG 219 -0.68087
- 23 SER 40 LEU 220 -0.38306
- 24 GLU 43 ASN 45 -0.79369
- 25 GLU 43 PRO 79 -0.56409
- 26 SER 47 GLY 74 -0.33572
- 27 ALA 48 LEU 72 -0.50956
- 28 VAL 49 THR 223 -0.74554
- 29 SER 50 PHE 70 -0.85332
- 30 ILE 51 GLN 69 -1.01577
- 31 HIS 52 GLY 68 -0.55838
- 32 VAL 53 SER 66 -0.80513
- 33 LEU 54 LYS 65 -0.52416
- 34 GLN 55 ASN 64 -0.30297
- 35 ARG 60 ALA 62 -0.90295
- 36 ALA 61 ASP 63 -0.96334
- 37 ILE 85 ALA 101 -0.35907
- 38 PHE 89 HIS 98 -0.39501
- 39 ASP 90 LEU 97 -0.59538
- 40 ILE 91 ILE 96 -0.46151
- 41 ASP 92 ASP 94 -0.83735
- 42 GLY 95 LYS 115 -0.30595
- 43 ILE 96 ILE 114 -0.36053
- 44 LEU 97 THR 113 -0.60597
- 45 HIS 98 ILE 112 -0.61916
- 46 VAL 99 LYS 111 -0.51897
- 47 SER 100 GLN 110 -0.57296
- 48 ALA 101 LYS 108 -0.30617
- 49 LYS 102 GLY 107 -0.43799
- 50 ASP 103 ASN 105 -0.81251
- 51 LYS 115 SER 117 -0.90980
- 52 LEU 120 GLU 124 -0.46552
- 53 ASN 121 ASP 123 -1.02455
- 54 ASN 121 GLU 124 -0.68582
- 55 GLU 122 GLU 124 -1.74062
- 56 GLU 122 ILE 125 -0.64336
- 57 ASP 123 ILE 125 -1.14273
- 58 ASP 123 GLN 126 -0.56621
- 59 GLU 124 GLN 126 -1.50601
- 60 GLU 124 LYS 127 -0.67505
- 61 ILE 125 LYS 127 -1.46172
- 62 ILE 125 MET 128 -0.36892
- 63 GLN 126 MET 128 -1.17198
- 64 GLN 126 VAL 129 -0.61396
- 65 LYS 127 VAL 129 -1.38551
- 66 LYS 127 ARG 130 -0.47775
- 67 MET 128 ARG 130 -0.78303
- 68 MET 128 ASP 131 -0.45874
- 69 VAL 129 ASP 131 -1.14200
- 70 VAL 129 ALA 132 -0.30781
- 71 ARG 130 ALA 132 -0.58103
- 72 ASP 131 GLU 133 -1.21750
- 73 ASP 131 ALA 134 -0.41437
- 74 ALA 132 ALA 134 -0.85451
- 75 ALA 132 ASN 135 -0.57013
- 76 GLU 133 ASN 135 -1.52496
- 77 ASN 135 GLU 137 -1.24647
- 78 ASN 135 ALA 138 -0.50795
- 79 ALA 136 ALA 138 -1.01672
- 80 ALA 136 ASP 139 -0.48440
- 81 GLU 137 ASP 139 -1.68141
- 82 GLU 137 ARG 140 -0.54352
- 83 ALA 138 ARG 140 -1.09292
- 84 ALA 138 LYS 141 -0.58966
- 85 ASP 139 LYS 141 -1.30040
- 86 ASP 139 PHE 142 -0.43900
- 87 ARG 140 PHE 142 -0.78392
- 88 ARG 140 GLU 143 -0.52197
- 89 LYS 141 GLU 143 -1.50648
- 90 LYS 141 GLU 144 -0.41755
- 91 PHE 142 GLU 144 -0.83910
- 92 PHE 142 LEU 145 -0.36837
- 93 GLU 143 LEU 145 -1.56864
- 94 GLU 143 VAL 146 -0.42251
- 95 GLU 144 VAL 146 -0.75545
- 96 GLU 144 GLN 147 -0.37045
- 97 LEU 145 GLN 147 -1.14563
- 98 LEU 145 THR 148 -0.41235
- 99 VAL 146 THR 148 -0.76869
-100 VAL 146 ARG 149 -0.45233
-101 GLN 147 ARG 149 -1.15951
-102 GLN 147 ASN 150 -0.39432
-103 THR 148 ASN 150 -0.83112
-104 THR 148 GLN 151 -0.30131
-105 ARG 149 GLN 151 -1.39668
-106 ARG 149 GLY 152 -0.46641
-107 ASN 150 GLY 152 -1.05172
-108 ASN 150 ASP 153 -0.35497
-109 GLN 151 ASP 153 -1.08085
-110 GLN 151 HIS 154 -0.56141
-111 GLY 152 HIS 154 -1.68323
-112 GLY 152 LEU 155 -0.80810
-113 ASP 153 LEU 155 -1.42080
-114 ASP 153 LEU 156 -0.65690
-115 HIS 154 LEU 156 -1.19264
-116 HIS 154 HIS 157 -0.62158
-117 LEU 155 HIS 157 -1.08909
-118 LEU 155 SER 158 -0.51465
-119 LEU 156 SER 158 -0.93531
-120 LEU 156 THR 159 -0.50679
-121 HIS 157 THR 159 -0.95128
-122 SER 158 ARG 160 -0.54553
-123 SER 158 LYS 161 -0.37519
-124 THR 159 LYS 161 -1.26420
-125 THR 159 GLN 162 -0.35541
-126 ARG 160 GLN 162 -0.57951
-127 LYS 161 VAL 163 -1.36897
-128 LYS 161 GLU 164 -0.49617
-129 GLN 162 GLU 164 -0.94627
-130 GLN 162 GLU 165 -0.38751
-131 VAL 163 GLU 165 -1.22177
-132 VAL 163 ALA 166 -0.42723
-133 GLU 164 ALA 166 -1.17307
-134 ALA 166 ASP 168 -0.89156
-135 ALA 166 LYS 169 -0.43638
-136 GLY 167 LYS 169 -0.66938
-137 PRO 171 ASP 173 -1.31576
-138 PRO 171 ASP 174 -0.67511
-139 ALA 172 ASP 174 -1.37230
-140 ALA 172 LYS 175 -0.49353
-141 ASP 173 LYS 175 -0.87742
-142 ASP 174 THR 176 -0.83676
-143 ASP 174 ALA 177 -0.33137
-144 LYS 175 ALA 177 -0.90277
-145 LYS 175 ILE 178 -0.41085
-146 THR 176 ILE 178 -0.94937
-147 THR 176 GLU 179 -0.38007
-148 ALA 177 GLU 179 -1.01853
-149 ALA 177 SER 180 -0.52830
-150 ILE 178 SER 180 -1.39615
-151 ILE 178 ALA 181 -0.62566
-152 GLU 179 ALA 181 -1.14701
-153 GLU 179 LEU 182 -0.45507
-154 SER 180 LEU 182 -1.02408
-155 SER 180 THR 183 -0.42128
-156 ALA 181 THR 183 -1.07638
-157 ALA 181 ALA 184 -0.49433
-158 LEU 182 ALA 184 -1.19840
-159 LEU 182 LEU 185 -0.50667
-160 THR 183 LEU 185 -1.14649
-161 THR 183 GLU 186 -0.45663
-162 ALA 184 GLU 186 -1.20224
-163 ALA 184 THR 187 -0.64825
-164 LEU 185 THR 187 -1.47716
-165 LEU 185 ALA 188 -0.63174
-166 GLU 186 ALA 188 -1.16809
-167 GLU 186 LEU 189 -0.36630
-168 THR 187 LEU 189 -1.01294
-169 ALA 188 LYS 190 -0.65728
-170 ASP 193 ALA 195 -1.02031
-171 ASP 193 ALA 196 -0.39618
-172 LYS 194 ALA 196 -1.14663
-173 LYS 194 ILE 197 -0.59647
-174 ALA 195 ILE 197 -1.32885
-175 ALA 195 GLU 198 -0.83001
-176 ALA 196 GLU 198 -1.43453
-177 ALA 196 ALA 199 -0.55889
-178 ILE 197 ALA 199 -1.00609
-179 ILE 197 LYS 200 -0.51715
-180 GLU 198 LYS 200 -1.16611
-181 GLU 198 MET 201 -0.38244
-182 ALA 199 MET 201 -0.83302
-183 ALA 199 GLN 202 -0.37960
-184 LYS 200 GLN 202 -1.48650
-185 LYS 200 GLU 203 -0.53920
-186 MET 201 GLU 203 -1.23837
-187 MET 201 LEU 204 -0.60532
-188 GLN 202 LEU 204 -1.67538
-189 GLN 202 ALA 205 -0.86896
-190 GLU 203 ALA 205 -1.44348
-191 GLU 203 GLN 206 -0.38894
-192 LEU 204 GLN 206 -0.88279
-193 LEU 204 VAL 207 -0.32647
-194 ALA 205 VAL 207 -0.60633
-195 SER 208 LYS 210 -1.02554
-196 SER 208 LEU 211 -0.45795
-197 GLN 209 LEU 211 -1.00575
-198 GLN 209 MET 212 -0.41039
-199 LYS 210 MET 212 -1.21425
-200 LYS 210 GLU 213 -0.52907
-201 LEU 211 GLU 213 -1.39441
-202 LEU 211 ILE 214 -0.82193
-203 MET 212 ILE 214 -1.48667
-204 MET 212 ALA 215 -0.59530
-205 GLU 213 ALA 215 -0.91899
-Helix 1 121 133
-Helix 2 135 160
-Helix 3 173 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 88 91 98 95
-antiparallel beta 8 94 100 115 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 89 92 99 96
- beta 95 101 116 110
- helix 122 134
- helix 136 161
- helix 174 191
- helix 194 209
- helix 210 216
- roznica 0.381174700533207 1
- roznica 0.381045530728927 1
- roznica 0.380907516177765 1
- roznica 0.380760895277698 1
- roznica 0.380605919023087 1
- roznica 0.380442849444666 1
- roznica 0.380271958077603 1
- roznica 0.380093524450978 1
- roznica 0.379907834614536 1
- roznica 0.379715179755967 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 VAL 20 LYS 59
- 54 VAL 20 ARG 60
- 55 THR 23 ILE 25
- 56 ALA 26 ASN 28
- 57 LYS 27 THR 29
- 58 THR 30 PRO 32
- 59 ILE 31 ILE 91
- 60 ILE 31 ASP 92
- 61 PRO 32 ASP 90
- 62 PRO 32 ILE 91
- 63 THR 33 PHE 89
- 64 THR 33 ASP 90
- 65 LYS 34 THR 88
- 66 LYS 34 PHE 89
- 67 HIS 35 VAL 87
- 68 HIS 35 THR 88
- 69 SER 36 GLU 86
- 70 SER 36 VAL 87
- 71 GLN 37 GLU 86
- 72 VAL 38 GLN 84
- 73 VAL 38 ASN 218
- 74 PHE 39 PRO 83
- 75 PHE 39 GLN 84
- 76 PHE 39 ASN 218
- 77 PHE 39 ARG 219
- 78 PHE 39 LEU 220
- 79 SER 40 ARG 80
- 80 SER 40 GLY 81
- 81 SER 40 MET 82
- 82 SER 40 PRO 83
- 83 SER 40 ARG 219
- 84 SER 40 LEU 220
- 85 THR 41 ARG 80
- 86 THR 41 LEU 220
- 87 THR 41 LEU 221
- 88 ALA 42 ARG 80
- 89 GLU 43 ASN 45
- 90 GLU 43 PRO 79
- 91 ASP 44 GLN 46
- 92 ASP 44 PRO 77
- 93 ASP 44 ALA 78
- 94 ASP 44 PRO 79
- 95 ASN 45 SER 47
- 96 ASN 45 PRO 77
- 97 GLN 46 ALA 48
- 98 SER 47 ASP 73
- 99 SER 47 GLY 74
-100 ALA 48 ASN 71
-101 ALA 48 LEU 72
-102 ALA 48 ASP 73
-103 ALA 48 THR 223
-104 VAL 49 PHE 70
-105 VAL 49 ASN 71
-106 VAL 49 LEU 222
-107 VAL 49 THR 223
-108 SER 50 GLN 69
-109 SER 50 PHE 70
-110 SER 50 ASN 71
-111 ILE 51 GLY 68
-112 ILE 51 GLN 69
-113 ILE 51 PHE 70
-114 HIS 52 SER 66
-115 HIS 52 LEU 67
-116 HIS 52 GLY 68
-117 HIS 52 GLN 69
-118 VAL 53 LYS 65
-119 VAL 53 SER 66
-120 VAL 53 LEU 67
-121 LEU 54 ASN 64
-122 LEU 54 LYS 65
-123 LEU 54 SER 66
-124 GLN 55 ASN 64
-125 GLY 56 ARG 58
-126 GLU 57 LYS 59
-127 ARG 58 ARG 60
-128 LYS 59 ALA 61
-129 ARG 60 ALA 62
-130 ARG 60 ASP 63
-131 ALA 61 ASP 63
-132 ALA 62 ASN 64
-133 LYS 65 LEU 67
-134 SER 66 GLY 68
-135 ILE 75 PRO 77
-136 ALA 78 ARG 80
-137 PRO 79 GLY 81
-138 ARG 80 MET 82
-139 GLY 81 PRO 83
-140 ILE 85 ALA 101
-141 ILE 85 LYS 102
-142 GLU 86 SER 100
-143 GLU 86 ALA 101
-144 VAL 87 VAL 99
-145 VAL 87 SER 100
-146 THR 88 HIS 98
-147 THR 88 VAL 99
-148 PHE 89 LEU 97
-149 PHE 89 HIS 98
-150 ASP 90 ILE 96
-151 ASP 90 LEU 97
-152 ILE 91 ALA 93
-153 ILE 91 ASP 94
-154 ILE 91 GLY 95
-155 ILE 91 ILE 96
-156 ILE 91 LEU 97
-157 ASP 92 ASP 94
-158 ASP 92 GLY 95
-159 ALA 93 GLY 95
-160 GLY 95 LYS 115
-161 ILE 96 THR 113
-162 ILE 96 ILE 114
-163 ILE 96 LYS 115
-164 LEU 97 ILE 112
-165 LEU 97 THR 113
-166 HIS 98 LYS 111
-167 HIS 98 ILE 112
-168 HIS 98 THR 113
-169 VAL 99 GLN 110
-170 VAL 99 LYS 111
-171 SER 100 GLU 109
-172 SER 100 GLN 110
-173 ALA 101 LYS 108
-174 ALA 101 GLU 109
-175 LYS 102 LYS 104
-176 LYS 102 SER 106
-177 LYS 102 GLY 107
-178 LYS 102 LYS 108
-179 ASP 103 ASN 105
-180 ASP 103 SER 106
-181 LYS 104 SER 106
-182 ASN 105 GLY 107
-183 ILE 114 ALA 116
-184 LYS 115 SER 117
-185 ALA 116 SER 118
-186 LEU 120 GLU 122
-187 LEU 120 ASP 123
-188 LEU 120 GLU 124
-189 ASN 121 ASP 123
-190 ASN 121 GLU 124
-191 ASN 121 ILE 125
-192 GLU 122 GLU 124
-193 GLU 122 ILE 125
-194 GLU 122 GLN 126
-195 ASP 123 ILE 125
-196 ASP 123 GLN 126
-197 ASP 123 LYS 127
-198 GLU 124 GLN 126
-199 GLU 124 LYS 127
-200 ILE 125 LYS 127
-201 ILE 125 MET 128
-202 GLN 126 MET 128
-203 GLN 126 VAL 129
-204 GLN 126 ARG 130
-205 LYS 127 VAL 129
-206 LYS 127 ARG 130
-207 LYS 127 ASP 131
-208 MET 128 ARG 130
-209 MET 128 ASP 131
-210 MET 128 ALA 132
-211 VAL 129 ASP 131
-212 VAL 129 ALA 132
-213 ARG 130 ALA 132
-214 ARG 130 GLU 133
-215 ASP 131 GLU 133
-216 ASP 131 ALA 134
-217 ASP 131 ASN 135
-218 ALA 132 ALA 134
-219 ALA 132 ASN 135
-220 GLU 133 ASN 135
-221 ALA 134 ALA 136
-222 ASN 135 GLU 137
-223 ASN 135 ALA 138
-224 ALA 136 ALA 138
-225 ALA 136 ASP 139
-226 GLU 137 ASP 139
-227 GLU 137 ARG 140
-228 GLU 137 LYS 141
-229 ALA 138 ARG 140
-230 ALA 138 LYS 141
-231 ALA 138 PHE 142
-232 ASP 139 LYS 141
-233 ASP 139 PHE 142
-234 ASP 139 GLU 143
-235 ARG 140 PHE 142
-236 ARG 140 GLU 143
-237 ARG 140 GLU 144
-238 LYS 141 GLU 143
-239 LYS 141 GLU 144
-240 PHE 142 GLU 144
-241 PHE 142 LEU 145
-242 GLU 143 LEU 145
-243 GLU 143 VAL 146
-244 GLU 144 VAL 146
-245 GLU 144 GLN 147
-246 LEU 145 GLN 147
-247 LEU 145 THR 148
-248 LEU 145 ARG 149
-249 VAL 146 THR 148
-250 VAL 146 ARG 149
-251 VAL 146 ASN 150
-252 GLN 147 ARG 149
-253 GLN 147 ASN 150
-254 THR 148 ASN 150
-255 THR 148 GLN 151
-256 ARG 149 GLN 151
-257 ARG 149 GLY 152
-258 ASN 150 GLY 152
-259 ASN 150 ASP 153
-260 GLN 151 ASP 153
-261 GLN 151 HIS 154
-262 GLN 151 LEU 155
-263 GLY 152 HIS 154
-264 GLY 152 LEU 155
-265 GLY 152 LEU 156
-266 ASP 153 LEU 155
-267 ASP 153 LEU 156
-268 ASP 153 HIS 157
-269 HIS 154 LEU 156
-270 HIS 154 HIS 157
-271 HIS 154 SER 158
-272 LEU 155 HIS 157
-273 LEU 155 SER 158
-274 LEU 155 THR 159
-275 LEU 156 SER 158
-276 LEU 156 THR 159
-277 HIS 157 THR 159
-278 HIS 157 ARG 160
-279 SER 158 ARG 160
-280 SER 158 LYS 161
-281 SER 158 GLN 162
-282 THR 159 LYS 161
-283 THR 159 GLN 162
-284 ARG 160 GLN 162
-285 ARG 160 VAL 163
-286 LYS 161 VAL 163
-287 LYS 161 GLU 164
-288 GLN 162 GLU 164
-289 GLN 162 GLU 165
-290 VAL 163 GLU 165
-291 VAL 163 ALA 166
-292 GLU 164 ALA 166
-293 GLU 165 GLY 167
-294 ALA 166 ASP 168
-295 ALA 166 LYS 169
-296 GLY 167 LYS 169
-297 ASP 168 LEU 170
-298 LEU 170 ALA 172
-299 LEU 170 ASP 173
-300 LEU 170 ASP 174
-301 PRO 171 ASP 173
-302 PRO 171 ASP 174
-303 PRO 171 LYS 175
-304 ALA 172 ASP 174
-305 ALA 172 LYS 175
-306 ASP 173 LYS 175
-307 ASP 173 THR 176
-308 ASP 174 THR 176
-309 ASP 174 ALA 177
-310 LYS 175 ALA 177
-311 LYS 175 ILE 178
-312 THR 176 ILE 178
-313 THR 176 GLU 179
-314 ALA 177 GLU 179
-315 ALA 177 SER 180
-316 ALA 177 ALA 181
-317 ILE 178 SER 180
-318 ILE 178 ALA 181
-319 ILE 178 LEU 182
-320 GLU 179 ALA 181
-321 GLU 179 LEU 182
-322 SER 180 LEU 182
-323 SER 180 THR 183
-324 ALA 181 THR 183
-325 ALA 181 ALA 184
-326 ALA 181 LEU 185
-327 LEU 182 ALA 184
-328 LEU 182 LEU 185
-329 THR 183 LEU 185
-330 THR 183 GLU 186
-331 THR 183 THR 187
-332 ALA 184 GLU 186
-333 ALA 184 THR 187
-334 ALA 184 ALA 188
-335 LEU 185 THR 187
-336 LEU 185 ALA 188
-337 GLU 186 ALA 188
-338 GLU 186 LEU 189
-339 THR 187 LEU 189
-340 THR 187 LYS 190
-341 ALA 188 LYS 190
-342 LEU 189 GLY 191
-343 GLY 191 ASP 193
-344 GLU 192 LYS 194
-345 ASP 193 ALA 195
-346 ASP 193 ALA 196
-347 LYS 194 ALA 196
-348 LYS 194 ILE 197
-349 LYS 194 GLU 198
-350 ALA 195 ILE 197
-351 ALA 195 GLU 198
-352 ALA 195 ALA 199
-353 ALA 196 GLU 198
-354 ALA 196 ALA 199
-355 ALA 196 LYS 200
-356 ILE 197 ALA 199
-357 ILE 197 LYS 200
-358 ILE 197 MET 201
-359 GLU 198 LYS 200
-360 GLU 198 MET 201
-361 ALA 199 MET 201
-362 ALA 199 GLN 202
-363 LYS 200 GLN 202
-364 LYS 200 GLU 203
-365 MET 201 GLU 203
-366 MET 201 LEU 204
-367 MET 201 ALA 205
-368 GLN 202 LEU 204
-369 GLN 202 ALA 205
-370 GLN 202 GLN 206
-371 GLU 203 ALA 205
-372 GLU 203 GLN 206
-373 LEU 204 GLN 206
-374 LEU 204 VAL 207
-375 ALA 205 VAL 207
-376 GLN 206 SER 208
-377 VAL 207 GLN 209
-378 SER 208 LYS 210
-379 SER 208 LEU 211
-380 GLN 209 LEU 211
-381 GLN 209 MET 212
-382 LYS 210 MET 212
-383 LYS 210 GLU 213
-384 LYS 210 ILE 214
-385 LEU 211 GLU 213
-386 LEU 211 ILE 214
-387 LEU 211 ALA 215
-388 MET 212 ILE 214
-389 MET 212 ALA 215
-390 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -212.670485126687
- VDW energy between peptide-group centers: -390.012193891566
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.39725
- 2 VAL 7 ASN 28 -0.53624
- 3 VAL 7 THR 29 -0.52955
- 4 PRO 9 LYS 27 -0.38156
- 5 LEU 10 ALA 26 -0.40649
- 6 LEU 10 GLN 55 -0.50060
- 7 LEU 10 GLY 56 -0.31114
- 8 SER 11 ILE 25 -0.67427
- 9 SER 11 GLN 55 -0.89381
- 10 LEU 12 THR 23 -0.47278
- 11 LEU 12 LEU 24 -0.37267
- 12 LEU 12 LEU 54 -0.68971
- 13 GLY 13 MET 21 -0.38086
- 14 GLY 13 THR 22 -0.48427
- 15 GLY 13 VAL 53 -0.56082
- 16 ILE 14 MET 21 -0.44841
- 17 GLU 15 GLY 19 -0.39991
- 18 GLU 15 VAL 20 -0.82894
- 19 THR 16 GLY 18 -1.02754
- 20 GLY 19 ARG 60 -0.61165
- 21 VAL 20 LYS 59 -0.42168
- 22 VAL 20 ARG 60 -0.54754
- 23 PRO 32 ILE 91 -0.34863
- 24 THR 33 ASP 90 -0.49168
- 25 LYS 34 THR 88 -0.30044
- 26 LYS 34 PHE 89 -0.48669
- 27 HIS 35 THR 88 -0.45188
- 28 SER 36 VAL 87 -0.37106
- 29 PHE 39 ARG 219 -0.67788
- 30 SER 40 LEU 220 -0.38236
- 31 THR 41 LEU 220 -0.35457
- 32 GLU 43 ASN 45 -0.80125
- 33 GLU 43 PRO 79 -0.55492
- 34 SER 47 ASP 73 -0.33678
- 35 SER 47 GLY 74 -0.33710
- 36 ALA 48 LEU 72 -0.50588
- 37 VAL 49 THR 223 -0.74977
- 38 SER 50 PHE 70 -0.85491
- 39 ILE 51 GLN 69 -1.00975
- 40 HIS 52 GLY 68 -0.55610
- 41 VAL 53 SER 66 -0.79831
- 42 LEU 54 ASN 64 -0.32492
- 43 LEU 54 LYS 65 -0.52270
- 44 GLN 55 ASN 64 -0.30355
- 45 ARG 60 ALA 62 -0.90346
- 46 ALA 61 ASP 63 -0.97822
- 47 ILE 85 ALA 101 -0.36169
- 48 GLU 86 ALA 101 -0.31899
- 49 PHE 89 HIS 98 -0.39465
- 50 ASP 90 LEU 97 -0.59432
- 51 ILE 91 GLY 95 -0.44346
- 52 ILE 91 ILE 96 -0.46210
- 53 ASP 92 ASP 94 -0.83815
- 54 GLY 95 LYS 115 -0.31112
- 55 ILE 96 ILE 114 -0.36090
- 56 LEU 97 THR 113 -0.60569
- 57 HIS 98 ILE 112 -0.62243
- 58 VAL 99 LYS 111 -0.52090
- 59 SER 100 GLU 109 -0.34313
- 60 SER 100 GLN 110 -0.56777
- 61 ALA 101 LYS 108 -0.30252
- 62 LYS 102 GLY 107 -0.43273
- 63 ASP 103 ASN 105 -0.80434
- 64 LYS 115 SER 117 -0.90400
- 65 LEU 120 GLU 124 -0.46659
- 66 ASN 121 ASP 123 -1.02685
- 67 ASN 121 GLU 124 -0.67128
- 68 GLU 122 GLU 124 -1.68318
- 69 GLU 122 ILE 125 -0.63969
- 70 ASP 123 ILE 125 -1.15729
- 71 ASP 123 GLN 126 -0.56909
- 72 GLU 124 GLN 126 -1.51281
- 73 GLU 124 LYS 127 -0.67198
- 74 ILE 125 LYS 127 -1.43373
- 75 ILE 125 MET 128 -0.36662
- 76 GLN 126 MET 128 -1.16618
- 77 GLN 126 VAL 129 -0.61195
- 78 LYS 127 VAL 129 -1.39930
- 79 LYS 127 ARG 130 -0.48247
- 80 MET 128 ARG 130 -0.79136
- 81 MET 128 ASP 131 -0.45862
- 82 VAL 129 ASP 131 -1.12866
- 83 VAL 129 ALA 132 -0.30639
- 84 ARG 130 ALA 132 -0.58219
- 85 ASP 131 GLU 133 -1.23928
- 86 ASP 131 ALA 134 -0.41925
- 87 ALA 132 ALA 134 -0.86148
- 88 ALA 132 ASN 135 -0.56437
- 89 GLU 133 ASN 135 -1.49524
- 90 ASN 135 GLU 137 -1.25606
- 91 ASN 135 ALA 138 -0.51404
- 92 ALA 136 ALA 138 -1.02608
- 93 ALA 136 ASP 139 -0.48286
- 94 GLU 137 ASP 139 -1.63765
- 95 GLU 137 ARG 140 -0.53715
- 96 ALA 138 ARG 140 -1.09776
- 97 ALA 138 LYS 141 -0.59184
- 98 ASP 139 LYS 141 -1.31237
- 99 ASP 139 PHE 142 -0.44388
-100 ARG 140 PHE 142 -0.79011
-101 ARG 140 GLU 143 -0.52536
-102 LYS 141 GLU 143 -1.52300
-103 LYS 141 GLU 144 -0.41766
-104 PHE 142 GLU 144 -0.83661
-105 PHE 142 LEU 145 -0.36520
-106 GLU 143 LEU 145 -1.55386
-107 GLU 143 VAL 146 -0.41950
-108 GLU 144 VAL 146 -0.75385
-109 GLU 144 GLN 147 -0.36959
-110 LEU 145 GLN 147 -1.14414
-111 LEU 145 THR 148 -0.41382
-112 VAL 146 THR 148 -0.76679
-113 VAL 146 ARG 149 -0.45238
-114 GLN 147 ARG 149 -1.16024
-115 GLN 147 ASN 150 -0.39395
-116 THR 148 ASN 150 -0.82711
-117 THR 148 GLN 151 -0.30118
-118 ARG 149 GLN 151 -1.39519
-119 ARG 149 GLY 152 -0.46424
-120 ASN 150 GLY 152 -1.04967
-121 ASN 150 ASP 153 -0.35679
-122 GLN 151 ASP 153 -1.08616
-123 GLN 151 HIS 154 -0.56463
-124 GLY 152 HIS 154 -1.70005
-125 GLY 152 LEU 155 -0.80920
-126 ASP 153 LEU 155 -1.41467
-127 ASP 153 LEU 156 -0.65775
-128 HIS 154 LEU 156 -1.19700
-129 HIS 154 HIS 157 -0.62264
-130 LEU 155 HIS 157 -1.09336
-131 LEU 155 SER 158 -0.51352
-132 LEU 156 SER 158 -0.92912
-133 LEU 156 THR 159 -0.50084
-134 HIS 157 THR 159 -0.94331
-135 SER 158 ARG 160 -0.54916
-136 SER 158 LYS 161 -0.37885
-137 THR 159 LYS 161 -1.27570
-138 THR 159 GLN 162 -0.35704
-139 ARG 160 GLN 162 -0.57918
-140 LYS 161 VAL 163 -1.33950
-141 LYS 161 GLU 164 -0.49585
-142 GLN 162 GLU 164 -0.96033
-143 GLN 162 GLU 165 -0.39229
-144 VAL 163 GLU 165 -1.23490
-145 VAL 163 ALA 166 -0.43036
-146 GLU 164 ALA 166 -1.17176
-147 ALA 166 ASP 168 -0.88663
-148 ALA 166 LYS 169 -0.43553
-149 GLY 167 LYS 169 -0.67270
-150 PRO 171 ASP 173 -1.31086
-151 PRO 171 ASP 174 -0.67749
-152 ALA 172 ASP 174 -1.37664
-153 ALA 172 LYS 175 -0.49588
-154 ASP 173 LYS 175 -0.87489
-155 ASP 174 THR 176 -0.83412
-156 ASP 174 ALA 177 -0.33127
-157 LYS 175 ALA 177 -0.90089
-158 LYS 175 ILE 178 -0.41096
-159 THR 176 ILE 178 -0.95433
-160 THR 176 GLU 179 -0.37906
-161 ALA 177 GLU 179 -1.01369
-162 ALA 177 SER 180 -0.52217
-163 ILE 178 SER 180 -1.39089
-164 ILE 178 ALA 181 -0.62133
-165 GLU 179 ALA 181 -1.14964
-166 GLU 179 LEU 182 -0.45556
-167 SER 180 LEU 182 -1.02602
-168 SER 180 THR 183 -0.42170
-169 ALA 181 THR 183 -1.07823
-170 ALA 181 ALA 184 -0.49561
-171 LEU 182 ALA 184 -1.19405
-172 LEU 182 LEU 185 -0.50984
-173 THR 183 LEU 185 -1.15978
-174 THR 183 GLU 186 -0.45915
-175 ALA 184 GLU 186 -1.19673
-176 ALA 184 THR 187 -0.65375
-177 LEU 185 THR 187 -1.48219
-178 LEU 185 ALA 188 -0.63407
-179 GLU 186 ALA 188 -1.17092
-180 GLU 186 LEU 189 -0.36817
-181 THR 187 LEU 189 -1.01365
-182 ALA 188 LYS 190 -0.65551
-183 ASP 193 ALA 195 -1.01136
-184 ASP 193 ALA 196 -0.39498
-185 LYS 194 ALA 196 -1.15805
-186 LYS 194 ILE 197 -0.59910
-187 ALA 195 ILE 197 -1.32372
-188 ALA 195 GLU 198 -0.82862
-189 ALA 196 GLU 198 -1.44290
-190 ALA 196 ALA 199 -0.56050
-191 ILE 197 ALA 199 -1.00126
-192 ILE 197 LYS 200 -0.52018
-193 GLU 198 LYS 200 -1.18275
-194 GLU 198 MET 201 -0.38438
-195 ALA 199 MET 201 -0.83182
-196 ALA 199 GLN 202 -0.38084
-197 LYS 200 GLN 202 -1.47718
-198 LYS 200 GLU 203 -0.53612
-199 MET 201 GLU 203 -1.23856
-200 MET 201 LEU 204 -0.60411
-201 GLN 202 LEU 204 -1.67089
-202 GLN 202 ALA 205 -0.86756
-203 GLU 203 ALA 205 -1.45322
-204 GLU 203 GLN 206 -0.38787
-205 LEU 204 GLN 206 -0.88321
-206 LEU 204 VAL 207 -0.32549
-207 ALA 205 VAL 207 -0.60158
-208 SER 208 LYS 210 -1.03453
-209 SER 208 LEU 211 -0.46139
-210 GLN 209 LEU 211 -1.00699
-211 GLN 209 MET 212 -0.41146
-212 LYS 210 MET 212 -1.20136
-213 LYS 210 GLU 213 -0.52615
-214 LEU 211 GLU 213 -1.39144
-215 LEU 211 ILE 214 -0.82520
-216 MET 212 ILE 214 -1.49096
-217 MET 212 ALA 215 -0.59739
-218 GLU 213 ALA 215 -0.91961
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.39725
- 2 VAL 7 ASN 28 -0.53624
- 3 PRO 9 LYS 27 -0.38156
- 4 LEU 10 ALA 26 -0.40649
- 5 LEU 10 GLY 56 -0.31114
- 6 SER 11 ILE 25 -0.67427
- 7 SER 11 GLN 55 -0.89381
- 8 LEU 12 THR 23 -0.47278
- 9 LEU 12 LEU 54 -0.68971
- 10 GLY 13 THR 22 -0.48427
- 11 GLY 13 VAL 53 -0.56082
- 12 ILE 14 MET 21 -0.44841
- 13 GLU 15 VAL 20 -0.82894
- 14 THR 16 GLY 18 -1.02754
- 15 GLY 19 ARG 60 -0.61165
- 16 VAL 20 LYS 59 -0.42168
- 17 PRO 32 ILE 91 -0.34863
- 18 THR 33 ASP 90 -0.49168
- 19 LYS 34 PHE 89 -0.48669
- 20 HIS 35 THR 88 -0.45188
- 21 SER 36 VAL 87 -0.37106
- 22 PHE 39 ARG 219 -0.67788
- 23 SER 40 LEU 220 -0.38236
- 24 GLU 43 ASN 45 -0.80125
- 25 GLU 43 PRO 79 -0.55492
- 26 SER 47 GLY 74 -0.33710
- 27 ALA 48 LEU 72 -0.50588
- 28 VAL 49 THR 223 -0.74977
- 29 SER 50 PHE 70 -0.85491
- 30 ILE 51 GLN 69 -1.00975
- 31 HIS 52 GLY 68 -0.55610
- 32 VAL 53 SER 66 -0.79831
- 33 LEU 54 LYS 65 -0.52270
- 34 GLN 55 ASN 64 -0.30355
- 35 ARG 60 ALA 62 -0.90346
- 36 ALA 61 ASP 63 -0.97822
- 37 ILE 85 ALA 101 -0.36169
- 38 PHE 89 HIS 98 -0.39465
- 39 ASP 90 LEU 97 -0.59432
- 40 ILE 91 ILE 96 -0.46210
- 41 ASP 92 ASP 94 -0.83815
- 42 GLY 95 LYS 115 -0.31112
- 43 ILE 96 ILE 114 -0.36090
- 44 LEU 97 THR 113 -0.60569
- 45 HIS 98 ILE 112 -0.62243
- 46 VAL 99 LYS 111 -0.52090
- 47 SER 100 GLN 110 -0.56777
- 48 ALA 101 LYS 108 -0.30252
- 49 LYS 102 GLY 107 -0.43273
- 50 ASP 103 ASN 105 -0.80434
- 51 LYS 115 SER 117 -0.90400
- 52 LEU 120 GLU 124 -0.46659
- 53 ASN 121 ASP 123 -1.02685
- 54 ASN 121 GLU 124 -0.67128
- 55 GLU 122 GLU 124 -1.68318
- 56 GLU 122 ILE 125 -0.63969
- 57 ASP 123 ILE 125 -1.15729
- 58 ASP 123 GLN 126 -0.56909
- 59 GLU 124 GLN 126 -1.51281
- 60 GLU 124 LYS 127 -0.67198
- 61 ILE 125 LYS 127 -1.43373
- 62 ILE 125 MET 128 -0.36662
- 63 GLN 126 MET 128 -1.16618
- 64 GLN 126 VAL 129 -0.61195
- 65 LYS 127 VAL 129 -1.39930
- 66 LYS 127 ARG 130 -0.48247
- 67 MET 128 ARG 130 -0.79136
- 68 MET 128 ASP 131 -0.45862
- 69 VAL 129 ASP 131 -1.12866
- 70 VAL 129 ALA 132 -0.30639
- 71 ARG 130 ALA 132 -0.58219
- 72 ASP 131 GLU 133 -1.23928
- 73 ASP 131 ALA 134 -0.41925
- 74 ALA 132 ALA 134 -0.86148
- 75 ALA 132 ASN 135 -0.56437
- 76 GLU 133 ASN 135 -1.49524
- 77 ASN 135 GLU 137 -1.25606
- 78 ASN 135 ALA 138 -0.51404
- 79 ALA 136 ALA 138 -1.02608
- 80 ALA 136 ASP 139 -0.48286
- 81 GLU 137 ASP 139 -1.63765
- 82 GLU 137 ARG 140 -0.53715
- 83 ALA 138 ARG 140 -1.09776
- 84 ALA 138 LYS 141 -0.59184
- 85 ASP 139 LYS 141 -1.31237
- 86 ASP 139 PHE 142 -0.44388
- 87 ARG 140 PHE 142 -0.79011
- 88 ARG 140 GLU 143 -0.52536
- 89 LYS 141 GLU 143 -1.52300
- 90 LYS 141 GLU 144 -0.41766
- 91 PHE 142 GLU 144 -0.83661
- 92 PHE 142 LEU 145 -0.36520
- 93 GLU 143 LEU 145 -1.55386
- 94 GLU 143 VAL 146 -0.41950
- 95 GLU 144 VAL 146 -0.75385
- 96 GLU 144 GLN 147 -0.36959
- 97 LEU 145 GLN 147 -1.14414
- 98 LEU 145 THR 148 -0.41382
- 99 VAL 146 THR 148 -0.76679
-100 VAL 146 ARG 149 -0.45238
-101 GLN 147 ARG 149 -1.16024
-102 GLN 147 ASN 150 -0.39395
-103 THR 148 ASN 150 -0.82711
-104 THR 148 GLN 151 -0.30118
-105 ARG 149 GLN 151 -1.39519
-106 ARG 149 GLY 152 -0.46424
-107 ASN 150 GLY 152 -1.04967
-108 ASN 150 ASP 153 -0.35679
-109 GLN 151 ASP 153 -1.08616
-110 GLN 151 HIS 154 -0.56463
-111 GLY 152 HIS 154 -1.70005
-112 GLY 152 LEU 155 -0.80920
-113 ASP 153 LEU 155 -1.41467
-114 ASP 153 LEU 156 -0.65775
-115 HIS 154 LEU 156 -1.19700
-116 HIS 154 HIS 157 -0.62264
-117 LEU 155 HIS 157 -1.09336
-118 LEU 155 SER 158 -0.51352
-119 LEU 156 SER 158 -0.92912
-120 LEU 156 THR 159 -0.50084
-121 HIS 157 THR 159 -0.94331
-122 SER 158 ARG 160 -0.54916
-123 SER 158 LYS 161 -0.37885
-124 THR 159 LYS 161 -1.27570
-125 THR 159 GLN 162 -0.35704
-126 ARG 160 GLN 162 -0.57918
-127 LYS 161 VAL 163 -1.33950
-128 LYS 161 GLU 164 -0.49585
-129 GLN 162 GLU 164 -0.96033
-130 GLN 162 GLU 165 -0.39229
-131 VAL 163 GLU 165 -1.23490
-132 VAL 163 ALA 166 -0.43036
-133 GLU 164 ALA 166 -1.17176
-134 ALA 166 ASP 168 -0.88663
-135 ALA 166 LYS 169 -0.43553
-136 GLY 167 LYS 169 -0.67270
-137 PRO 171 ASP 173 -1.31086
-138 PRO 171 ASP 174 -0.67749
-139 ALA 172 ASP 174 -1.37664
-140 ALA 172 LYS 175 -0.49588
-141 ASP 173 LYS 175 -0.87489
-142 ASP 174 THR 176 -0.83412
-143 ASP 174 ALA 177 -0.33127
-144 LYS 175 ALA 177 -0.90089
-145 LYS 175 ILE 178 -0.41096
-146 THR 176 ILE 178 -0.95433
-147 THR 176 GLU 179 -0.37906
-148 ALA 177 GLU 179 -1.01369
-149 ALA 177 SER 180 -0.52217
-150 ILE 178 SER 180 -1.39089
-151 ILE 178 ALA 181 -0.62133
-152 GLU 179 ALA 181 -1.14964
-153 GLU 179 LEU 182 -0.45556
-154 SER 180 LEU 182 -1.02602
-155 SER 180 THR 183 -0.42170
-156 ALA 181 THR 183 -1.07823
-157 ALA 181 ALA 184 -0.49561
-158 LEU 182 ALA 184 -1.19405
-159 LEU 182 LEU 185 -0.50984
-160 THR 183 LEU 185 -1.15978
-161 THR 183 GLU 186 -0.45915
-162 ALA 184 GLU 186 -1.19673
-163 ALA 184 THR 187 -0.65375
-164 LEU 185 THR 187 -1.48219
-165 LEU 185 ALA 188 -0.63407
-166 GLU 186 ALA 188 -1.17092
-167 GLU 186 LEU 189 -0.36817
-168 THR 187 LEU 189 -1.01365
-169 ALA 188 LYS 190 -0.65551
-170 ASP 193 ALA 195 -1.01136
-171 ASP 193 ALA 196 -0.39498
-172 LYS 194 ALA 196 -1.15805
-173 LYS 194 ILE 197 -0.59910
-174 ALA 195 ILE 197 -1.32372
-175 ALA 195 GLU 198 -0.82862
-176 ALA 196 GLU 198 -1.44290
-177 ALA 196 ALA 199 -0.56050
-178 ILE 197 ALA 199 -1.00126
-179 ILE 197 LYS 200 -0.52018
-180 GLU 198 LYS 200 -1.18275
-181 GLU 198 MET 201 -0.38438
-182 ALA 199 MET 201 -0.83182
-183 ALA 199 GLN 202 -0.38084
-184 LYS 200 GLN 202 -1.47718
-185 LYS 200 GLU 203 -0.53612
-186 MET 201 GLU 203 -1.23856
-187 MET 201 LEU 204 -0.60411
-188 GLN 202 LEU 204 -1.67089
-189 GLN 202 ALA 205 -0.86756
-190 GLU 203 ALA 205 -1.45322
-191 GLU 203 GLN 206 -0.38787
-192 LEU 204 GLN 206 -0.88321
-193 LEU 204 VAL 207 -0.32549
-194 ALA 205 VAL 207 -0.60158
-195 SER 208 LYS 210 -1.03453
-196 SER 208 LEU 211 -0.46139
-197 GLN 209 LEU 211 -1.00699
-198 GLN 209 MET 212 -0.41146
-199 LYS 210 MET 212 -1.20136
-200 LYS 210 GLU 213 -0.52615
-201 LEU 211 GLU 213 -1.39144
-202 LEU 211 ILE 214 -0.82520
-203 MET 212 ILE 214 -1.49096
-204 MET 212 ALA 215 -0.59739
-205 GLU 213 ALA 215 -0.91961
-Helix 1 121 133
-Helix 2 135 160
-Helix 3 173 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 88 91 98 95
-antiparallel beta 8 94 100 115 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 89 92 99 96
- beta 95 101 116 110
- helix 122 134
- helix 136 161
- helix 174 191
- helix 194 209
- helix 210 216
- roznica 0.379515782053876 1
- roznica 0.379310012191660 1
- roznica 0.379098169381504 1
- roznica 0.378880553304588 1
- roznica 0.378657463192870 1
- roznica 0.378429197015385 1
- roznica 0.378196050753959 1
- roznica 0.377958317782856 1
- roznica 0.377716288324010 1
- roznica 0.377470248988474 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 VAL 20 LYS 59
- 54 VAL 20 ARG 60
- 55 THR 23 ILE 25
- 56 ALA 26 ASN 28
- 57 LYS 27 THR 29
- 58 THR 30 PRO 32
- 59 ILE 31 ILE 91
- 60 ILE 31 ASP 92
- 61 PRO 32 ASP 90
- 62 PRO 32 ILE 91
- 63 THR 33 PHE 89
- 64 THR 33 ASP 90
- 65 LYS 34 THR 88
- 66 LYS 34 PHE 89
- 67 HIS 35 VAL 87
- 68 HIS 35 THR 88
- 69 SER 36 GLU 86
- 70 SER 36 VAL 87
- 71 GLN 37 GLU 86
- 72 VAL 38 GLN 84
- 73 VAL 38 ASN 218
- 74 PHE 39 PRO 83
- 75 PHE 39 GLN 84
- 76 PHE 39 ASN 218
- 77 PHE 39 ARG 219
- 78 PHE 39 LEU 220
- 79 SER 40 ARG 80
- 80 SER 40 GLY 81
- 81 SER 40 MET 82
- 82 SER 40 PRO 83
- 83 SER 40 ARG 219
- 84 SER 40 LEU 220
- 85 THR 41 ARG 80
- 86 THR 41 LEU 220
- 87 THR 41 LEU 221
- 88 ALA 42 ARG 80
- 89 GLU 43 ASN 45
- 90 GLU 43 PRO 79
- 91 ASP 44 GLN 46
- 92 ASP 44 PRO 77
- 93 ASP 44 ALA 78
- 94 ASP 44 PRO 79
- 95 ASN 45 SER 47
- 96 ASN 45 PRO 77
- 97 GLN 46 ALA 48
- 98 SER 47 ASP 73
- 99 SER 47 GLY 74
-100 ALA 48 ASN 71
-101 ALA 48 LEU 72
-102 ALA 48 ASP 73
-103 ALA 48 THR 223
-104 VAL 49 PHE 70
-105 VAL 49 ASN 71
-106 VAL 49 LEU 222
-107 VAL 49 THR 223
-108 SER 50 GLN 69
-109 SER 50 PHE 70
-110 SER 50 ASN 71
-111 ILE 51 GLY 68
-112 ILE 51 GLN 69
-113 ILE 51 PHE 70
-114 HIS 52 SER 66
-115 HIS 52 LEU 67
-116 HIS 52 GLY 68
-117 HIS 52 GLN 69
-118 VAL 53 LYS 65
-119 VAL 53 SER 66
-120 VAL 53 LEU 67
-121 LEU 54 ASN 64
-122 LEU 54 LYS 65
-123 LEU 54 SER 66
-124 GLN 55 ASN 64
-125 GLY 56 ARG 58
-126 GLU 57 LYS 59
-127 ARG 58 ARG 60
-128 LYS 59 ALA 61
-129 ARG 60 ALA 62
-130 ARG 60 ASP 63
-131 ALA 61 ASP 63
-132 ALA 62 ASN 64
-133 LYS 65 LEU 67
-134 SER 66 GLY 68
-135 ILE 75 PRO 77
-136 ALA 78 ARG 80
-137 PRO 79 GLY 81
-138 ARG 80 MET 82
-139 GLY 81 PRO 83
-140 ILE 85 ALA 101
-141 ILE 85 LYS 102
-142 GLU 86 SER 100
-143 GLU 86 ALA 101
-144 VAL 87 VAL 99
-145 VAL 87 SER 100
-146 THR 88 HIS 98
-147 THR 88 VAL 99
-148 PHE 89 LEU 97
-149 PHE 89 HIS 98
-150 ASP 90 ILE 96
-151 ASP 90 LEU 97
-152 ILE 91 ALA 93
-153 ILE 91 ASP 94
-154 ILE 91 GLY 95
-155 ILE 91 ILE 96
-156 ILE 91 LEU 97
-157 ASP 92 ASP 94
-158 ASP 92 GLY 95
-159 ALA 93 GLY 95
-160 GLY 95 LYS 115
-161 ILE 96 THR 113
-162 ILE 96 ILE 114
-163 ILE 96 LYS 115
-164 LEU 97 ILE 112
-165 LEU 97 THR 113
-166 HIS 98 LYS 111
-167 HIS 98 ILE 112
-168 HIS 98 THR 113
-169 VAL 99 GLN 110
-170 VAL 99 LYS 111
-171 SER 100 GLU 109
-172 SER 100 GLN 110
-173 ALA 101 LYS 108
-174 ALA 101 GLU 109
-175 LYS 102 LYS 104
-176 LYS 102 SER 106
-177 LYS 102 GLY 107
-178 LYS 102 LYS 108
-179 ASP 103 ASN 105
-180 ASP 103 SER 106
-181 LYS 104 SER 106
-182 ASN 105 GLY 107
-183 ILE 114 ALA 116
-184 LYS 115 SER 117
-185 ALA 116 SER 118
-186 LEU 120 GLU 122
-187 LEU 120 ASP 123
-188 LEU 120 GLU 124
-189 ASN 121 ASP 123
-190 ASN 121 GLU 124
-191 ASN 121 ILE 125
-192 GLU 122 GLU 124
-193 GLU 122 ILE 125
-194 GLU 122 GLN 126
-195 ASP 123 ILE 125
-196 ASP 123 GLN 126
-197 ASP 123 LYS 127
-198 GLU 124 GLN 126
-199 GLU 124 LYS 127
-200 ILE 125 LYS 127
-201 ILE 125 MET 128
-202 GLN 126 MET 128
-203 GLN 126 VAL 129
-204 GLN 126 ARG 130
-205 LYS 127 VAL 129
-206 LYS 127 ARG 130
-207 LYS 127 ASP 131
-208 MET 128 ARG 130
-209 MET 128 ASP 131
-210 MET 128 ALA 132
-211 VAL 129 ASP 131
-212 VAL 129 ALA 132
-213 ARG 130 ALA 132
-214 ARG 130 GLU 133
-215 ASP 131 GLU 133
-216 ASP 131 ALA 134
-217 ASP 131 ASN 135
-218 ALA 132 ALA 134
-219 ALA 132 ASN 135
-220 GLU 133 ASN 135
-221 ALA 134 ALA 136
-222 ASN 135 GLU 137
-223 ASN 135 ALA 138
-224 ALA 136 ALA 138
-225 ALA 136 ASP 139
-226 GLU 137 ASP 139
-227 GLU 137 ARG 140
-228 GLU 137 LYS 141
-229 ALA 138 ARG 140
-230 ALA 138 LYS 141
-231 ALA 138 PHE 142
-232 ASP 139 LYS 141
-233 ASP 139 PHE 142
-234 ASP 139 GLU 143
-235 ARG 140 PHE 142
-236 ARG 140 GLU 143
-237 ARG 140 GLU 144
-238 LYS 141 GLU 143
-239 LYS 141 GLU 144
-240 PHE 142 GLU 144
-241 PHE 142 LEU 145
-242 GLU 143 LEU 145
-243 GLU 143 VAL 146
-244 GLU 144 VAL 146
-245 GLU 144 GLN 147
-246 LEU 145 GLN 147
-247 LEU 145 THR 148
-248 LEU 145 ARG 149
-249 VAL 146 THR 148
-250 VAL 146 ARG 149
-251 VAL 146 ASN 150
-252 GLN 147 ARG 149
-253 GLN 147 ASN 150
-254 THR 148 ASN 150
-255 THR 148 GLN 151
-256 ARG 149 GLN 151
-257 ARG 149 GLY 152
-258 ASN 150 GLY 152
-259 ASN 150 ASP 153
-260 GLN 151 ASP 153
-261 GLN 151 HIS 154
-262 GLN 151 LEU 155
-263 GLY 152 HIS 154
-264 GLY 152 LEU 155
-265 GLY 152 LEU 156
-266 ASP 153 LEU 155
-267 ASP 153 LEU 156
-268 ASP 153 HIS 157
-269 HIS 154 LEU 156
-270 HIS 154 HIS 157
-271 HIS 154 SER 158
-272 LEU 155 HIS 157
-273 LEU 155 SER 158
-274 LEU 155 THR 159
-275 LEU 156 SER 158
-276 LEU 156 THR 159
-277 HIS 157 THR 159
-278 HIS 157 ARG 160
-279 SER 158 ARG 160
-280 SER 158 LYS 161
-281 SER 158 GLN 162
-282 THR 159 LYS 161
-283 THR 159 GLN 162
-284 ARG 160 GLN 162
-285 ARG 160 VAL 163
-286 LYS 161 VAL 163
-287 LYS 161 GLU 164
-288 GLN 162 GLU 164
-289 GLN 162 GLU 165
-290 VAL 163 GLU 165
-291 VAL 163 ALA 166
-292 GLU 164 ALA 166
-293 GLU 165 GLY 167
-294 ALA 166 ASP 168
-295 ALA 166 LYS 169
-296 GLY 167 LYS 169
-297 ASP 168 LEU 170
-298 LEU 170 ALA 172
-299 LEU 170 ASP 173
-300 LEU 170 ASP 174
-301 PRO 171 ASP 173
-302 PRO 171 ASP 174
-303 PRO 171 LYS 175
-304 ALA 172 ASP 174
-305 ALA 172 LYS 175
-306 ASP 173 LYS 175
-307 ASP 173 THR 176
-308 ASP 174 THR 176
-309 ASP 174 ALA 177
-310 LYS 175 ALA 177
-311 LYS 175 ILE 178
-312 THR 176 ILE 178
-313 THR 176 GLU 179
-314 ALA 177 GLU 179
-315 ALA 177 SER 180
-316 ALA 177 ALA 181
-317 ILE 178 SER 180
-318 ILE 178 ALA 181
-319 ILE 178 LEU 182
-320 GLU 179 ALA 181
-321 GLU 179 LEU 182
-322 SER 180 LEU 182
-323 SER 180 THR 183
-324 ALA 181 THR 183
-325 ALA 181 ALA 184
-326 ALA 181 LEU 185
-327 LEU 182 ALA 184
-328 LEU 182 LEU 185
-329 THR 183 LEU 185
-330 THR 183 GLU 186
-331 THR 183 THR 187
-332 ALA 184 GLU 186
-333 ALA 184 THR 187
-334 ALA 184 ALA 188
-335 LEU 185 THR 187
-336 LEU 185 ALA 188
-337 GLU 186 ALA 188
-338 GLU 186 LEU 189
-339 THR 187 LEU 189
-340 THR 187 LYS 190
-341 ALA 188 LYS 190
-342 LEU 189 GLY 191
-343 GLY 191 ASP 193
-344 GLU 192 LYS 194
-345 ASP 193 ALA 195
-346 ASP 193 ALA 196
-347 LYS 194 ALA 196
-348 LYS 194 ILE 197
-349 LYS 194 GLU 198
-350 ALA 195 ILE 197
-351 ALA 195 GLU 198
-352 ALA 195 ALA 199
-353 ALA 196 GLU 198
-354 ALA 196 ALA 199
-355 ALA 196 LYS 200
-356 ILE 197 ALA 199
-357 ILE 197 LYS 200
-358 ILE 197 MET 201
-359 GLU 198 LYS 200
-360 GLU 198 MET 201
-361 ALA 199 MET 201
-362 ALA 199 GLN 202
-363 LYS 200 GLN 202
-364 LYS 200 GLU 203
-365 MET 201 GLU 203
-366 MET 201 LEU 204
-367 MET 201 ALA 205
-368 GLN 202 LEU 204
-369 GLN 202 ALA 205
-370 GLN 202 GLN 206
-371 GLU 203 ALA 205
-372 GLU 203 GLN 206
-373 LEU 204 GLN 206
-374 LEU 204 VAL 207
-375 ALA 205 VAL 207
-376 GLN 206 SER 208
-377 VAL 207 GLN 209
-378 SER 208 LYS 210
-379 SER 208 LEU 211
-380 GLN 209 LEU 211
-381 GLN 209 MET 212
-382 LYS 210 MET 212
-383 LYS 210 GLU 213
-384 LYS 210 ILE 214
-385 LEU 211 GLU 213
-386 LEU 211 ILE 214
-387 LEU 211 ALA 215
-388 MET 212 ILE 214
-389 MET 212 ALA 215
-390 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -212.584501646779
- VDW energy between peptide-group centers: -390.487969953692
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.39547
- 2 VAL 7 ASN 28 -0.53170
- 3 VAL 7 THR 29 -0.52781
- 4 PRO 9 LYS 27 -0.38239
- 5 LEU 10 ALA 26 -0.40909
- 6 LEU 10 GLN 55 -0.50130
- 7 LEU 10 GLY 56 -0.30966
- 8 SER 11 ILE 25 -0.66939
- 9 SER 11 GLN 55 -0.89975
- 10 LEU 12 THR 23 -0.47366
- 11 LEU 12 LEU 24 -0.37367
- 12 LEU 12 LEU 54 -0.69549
- 13 GLY 13 MET 21 -0.37682
- 14 GLY 13 THR 22 -0.47885
- 15 GLY 13 VAL 53 -0.56200
- 16 ILE 14 MET 21 -0.44392
- 17 GLU 15 GLY 19 -0.39622
- 18 GLU 15 VAL 20 -0.82833
- 19 THR 16 GLY 18 -1.02106
- 20 GLY 19 ARG 60 -0.61331
- 21 VAL 20 LYS 59 -0.42023
- 22 VAL 20 ARG 60 -0.54727
- 23 PRO 32 ILE 91 -0.35063
- 24 THR 33 ASP 90 -0.49447
- 25 LYS 34 THR 88 -0.30081
- 26 LYS 34 PHE 89 -0.48855
- 27 HIS 35 THR 88 -0.45303
- 28 SER 36 VAL 87 -0.36962
- 29 PHE 39 ARG 219 -0.67363
- 30 SER 40 LEU 220 -0.38163
- 31 THR 41 LEU 220 -0.35321
- 32 GLU 43 ASN 45 -0.80786
- 33 GLU 43 PRO 79 -0.54050
- 34 SER 47 ASP 73 -0.33865
- 35 SER 47 GLY 74 -0.33808
- 36 ALA 48 LEU 72 -0.50172
- 37 VAL 49 THR 223 -0.75285
- 38 SER 50 PHE 70 -0.85676
- 39 ILE 51 GLN 69 -1.00553
- 40 HIS 52 GLY 68 -0.55283
- 41 VAL 53 SER 66 -0.78992
- 42 LEU 54 ASN 64 -0.32538
- 43 LEU 54 LYS 65 -0.52196
- 44 GLN 55 ASN 64 -0.30456
- 45 ARG 60 ALA 62 -0.90492
- 46 ALA 61 ASP 63 -0.99099
- 47 ILE 85 ALA 101 -0.36375
- 48 GLU 86 ALA 101 -0.32276
- 49 PHE 89 HIS 98 -0.39437
- 50 ASP 90 LEU 97 -0.59320
- 51 ILE 91 GLY 95 -0.44135
- 52 ILE 91 ILE 96 -0.46247
- 53 ASP 92 ASP 94 -0.83621
- 54 GLY 95 LYS 115 -0.31629
- 55 ILE 96 ILE 114 -0.36165
- 56 LEU 97 THR 113 -0.60534
- 57 HIS 98 ILE 112 -0.62678
- 58 VAL 99 LYS 111 -0.52268
- 59 SER 100 GLU 109 -0.34265
- 60 SER 100 GLN 110 -0.56308
- 61 LYS 102 GLY 107 -0.42745
- 62 ASP 103 ASN 105 -0.79545
- 63 LYS 115 SER 117 -0.89694
- 64 LEU 120 GLU 124 -0.46598
- 65 ASN 121 ASP 123 -1.02874
- 66 ASN 121 GLU 124 -0.65224
- 67 GLU 122 GLU 124 -1.61387
- 68 GLU 122 ILE 125 -0.63569
- 69 ASP 123 ILE 125 -1.17906
- 70 ASP 123 GLN 126 -0.57541
- 71 GLU 124 GLN 126 -1.52908
- 72 GLU 124 LYS 127 -0.66917
- 73 ILE 125 LYS 127 -1.39746
- 74 ILE 125 MET 128 -0.36393
- 75 GLN 126 MET 128 -1.15357
- 76 GLN 126 VAL 129 -0.60796
- 77 LYS 127 VAL 129 -1.42286
- 78 LYS 127 ARG 130 -0.48887
- 79 MET 128 ARG 130 -0.80062
- 80 MET 128 ASP 131 -0.45840
- 81 VAL 129 ASP 131 -1.11885
- 82 VAL 129 ALA 132 -0.30637
- 83 ARG 130 ALA 132 -0.58610
- 84 ASP 131 GLU 133 -1.27215
- 85 ASP 131 ALA 134 -0.42506
- 86 ALA 132 ALA 134 -0.86926
- 87 ALA 132 ASN 135 -0.55361
- 88 GLU 133 ASN 135 -1.44376
- 89 ASN 135 GLU 137 -1.27991
- 90 ASN 135 ALA 138 -0.52283
- 91 ALA 136 ALA 138 -1.03313
- 92 ALA 136 ASP 139 -0.47989
- 93 GLU 137 ASP 139 -1.57835
- 94 GLU 137 ARG 140 -0.52759
- 95 ALA 138 ARG 140 -1.10538
- 96 ALA 138 LYS 141 -0.59351
- 97 ASP 139 LYS 141 -1.32289
- 98 ASP 139 PHE 142 -0.45206
- 99 ARG 140 PHE 142 -0.80290
-100 ARG 140 GLU 143 -0.53082
-101 LYS 141 GLU 143 -1.54113
-102 LYS 141 GLU 144 -0.41765
-103 PHE 142 GLU 144 -0.83263
-104 PHE 142 LEU 145 -0.36147
-105 GLU 143 LEU 145 -1.52964
-106 GLU 143 VAL 146 -0.41528
-107 GLU 144 VAL 146 -0.75274
-108 GLU 144 GLN 147 -0.36906
-109 LEU 145 GLN 147 -1.14175
-110 LEU 145 THR 148 -0.41575
-111 VAL 146 THR 148 -0.76440
-112 VAL 146 ARG 149 -0.45307
-113 GLN 147 ARG 149 -1.16154
-114 GLN 147 ASN 150 -0.39418
-115 THR 148 ASN 150 -0.82343
-116 THR 148 GLN 151 -0.30087
-117 ARG 149 GLN 151 -1.38355
-118 ARG 149 GLY 152 -0.46067
-119 ASN 150 GLY 152 -1.04324
-120 ASN 150 ASP 153 -0.35862
-121 GLN 151 ASP 153 -1.09321
-122 GLN 151 HIS 154 -0.56801
-123 GLY 152 HIS 154 -1.70882
-124 GLY 152 LEU 155 -0.81054
-125 ASP 153 LEU 155 -1.40620
-126 ASP 153 LEU 156 -0.65836
-127 HIS 154 LEU 156 -1.20066
-128 HIS 154 HIS 157 -0.62396
-129 LEU 155 HIS 157 -1.09610
-130 LEU 155 SER 158 -0.51269
-131 LEU 156 SER 158 -0.92296
-132 LEU 156 THR 159 -0.49390
-133 HIS 157 THR 159 -0.93524
-134 SER 158 ARG 160 -0.55519
-135 SER 158 LYS 161 -0.38457
-136 THR 159 LYS 161 -1.29091
-137 THR 159 GLN 162 -0.35923
-138 ARG 160 GLN 162 -0.57926
-139 LYS 161 VAL 163 -1.30270
-140 LYS 161 GLU 164 -0.49390
-141 GLN 162 GLU 164 -0.97740
-142 GLN 162 GLU 165 -0.39862
-143 VAL 163 GLU 165 -1.25186
-144 VAL 163 ALA 166 -0.43359
-145 GLU 164 ALA 166 -1.16699
-146 ALA 166 ASP 168 -0.88201
-147 ALA 166 LYS 169 -0.43317
-148 GLY 167 LYS 169 -0.67274
-149 PRO 171 ASP 173 -1.30742
-150 PRO 171 ASP 174 -0.68030
-151 ALA 172 ASP 174 -1.37894
-152 ALA 172 LYS 175 -0.49809
-153 ASP 173 LYS 175 -0.87501
-154 ASP 174 THR 176 -0.82966
-155 ASP 174 ALA 177 -0.33244
-156 LYS 175 ALA 177 -0.90598
-157 LYS 175 ILE 178 -0.41212
-158 THR 176 ILE 178 -0.95763
-159 THR 176 GLU 179 -0.37738
-160 ALA 177 GLU 179 -1.00580
-161 ALA 177 SER 180 -0.51338
-162 ILE 178 SER 180 -1.38055
-163 ILE 178 ALA 181 -0.61644
-164 GLU 179 ALA 181 -1.15532
-165 GLU 179 LEU 182 -0.45690
-166 SER 180 LEU 182 -1.02918
-167 SER 180 THR 183 -0.42306
-168 ALA 181 THR 183 -1.08113
-169 ALA 181 ALA 184 -0.49695
-170 LEU 182 ALA 184 -1.18812
-171 LEU 182 LEU 185 -0.51247
-172 THR 183 LEU 185 -1.16938
-173 THR 183 GLU 186 -0.46180
-174 ALA 184 GLU 186 -1.19283
-175 ALA 184 THR 187 -0.65909
-176 LEU 185 THR 187 -1.48546
-177 LEU 185 ALA 188 -0.63635
-178 GLU 186 ALA 188 -1.17532
-179 GLU 186 LEU 189 -0.37042
-180 THR 187 LEU 189 -1.01601
-181 ALA 188 LYS 190 -0.65388
-182 ASP 193 ALA 195 -1.00239
-183 ASP 193 ALA 196 -0.39433
-184 LYS 194 ALA 196 -1.17458
-185 LYS 194 ILE 197 -0.60182
-186 ALA 195 ILE 197 -1.31519
-187 ALA 195 GLU 198 -0.82670
-188 ALA 196 GLU 198 -1.45451
-189 ALA 196 ALA 199 -0.56286
-190 ILE 197 ALA 199 -0.99909
-191 ILE 197 LYS 200 -0.52460
-192 GLU 198 LYS 200 -1.20337
-193 GLU 198 MET 201 -0.38710
-194 ALA 199 MET 201 -0.83160
-195 ALA 199 GLN 202 -0.38159
-196 LYS 200 GLN 202 -1.46530
-197 LYS 200 GLU 203 -0.53233
-198 MET 201 GLU 203 -1.23778
-199 MET 201 LEU 204 -0.60243
-200 GLN 202 LEU 204 -1.66907
-201 GLN 202 ALA 205 -0.86636
-202 GLU 203 ALA 205 -1.46405
-203 GLU 203 GLN 206 -0.38676
-204 LEU 204 GLN 206 -0.88450
-205 LEU 204 VAL 207 -0.32464
-206 ALA 205 VAL 207 -0.59759
-207 SER 208 LYS 210 -1.04279
-208 SER 208 LEU 211 -0.46553
-209 GLN 209 LEU 211 -1.00954
-210 GLN 209 MET 212 -0.41301
-211 LYS 210 MET 212 -1.18934
-212 LYS 210 GLU 213 -0.52246
-213 LEU 211 GLU 213 -1.38207
-214 LEU 211 ILE 214 -0.82722
-215 MET 212 ILE 214 -1.49306
-216 MET 212 ALA 215 -0.60008
-217 GLU 213 ALA 215 -0.92286
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.39547
- 2 VAL 7 ASN 28 -0.53170
- 3 PRO 9 LYS 27 -0.38239
- 4 LEU 10 ALA 26 -0.40909
- 5 LEU 10 GLY 56 -0.30966
- 6 SER 11 ILE 25 -0.66939
- 7 SER 11 GLN 55 -0.89975
- 8 LEU 12 THR 23 -0.47366
- 9 LEU 12 LEU 54 -0.69549
- 10 GLY 13 THR 22 -0.47885
- 11 GLY 13 VAL 53 -0.56200
- 12 ILE 14 MET 21 -0.44392
- 13 GLU 15 VAL 20 -0.82833
- 14 THR 16 GLY 18 -1.02106
- 15 GLY 19 ARG 60 -0.61331
- 16 VAL 20 LYS 59 -0.42023
- 17 PRO 32 ILE 91 -0.35063
- 18 THR 33 ASP 90 -0.49447
- 19 LYS 34 PHE 89 -0.48855
- 20 HIS 35 THR 88 -0.45303
- 21 SER 36 VAL 87 -0.36962
- 22 PHE 39 ARG 219 -0.67363
- 23 SER 40 LEU 220 -0.38163
- 24 GLU 43 ASN 45 -0.80786
- 25 GLU 43 PRO 79 -0.54050
- 26 SER 47 ASP 73 -0.33865
- 27 ALA 48 LEU 72 -0.50172
- 28 VAL 49 THR 223 -0.75285
- 29 SER 50 PHE 70 -0.85676
- 30 ILE 51 GLN 69 -1.00553
- 31 HIS 52 GLY 68 -0.55283
- 32 VAL 53 SER 66 -0.78992
- 33 LEU 54 LYS 65 -0.52196
- 34 GLN 55 ASN 64 -0.30456
- 35 ARG 60 ALA 62 -0.90492
- 36 ALA 61 ASP 63 -0.99099
- 37 ILE 85 ALA 101 -0.36375
- 38 PHE 89 HIS 98 -0.39437
- 39 ASP 90 LEU 97 -0.59320
- 40 ILE 91 ILE 96 -0.46247
- 41 ASP 92 ASP 94 -0.83621
- 42 GLY 95 LYS 115 -0.31629
- 43 ILE 96 ILE 114 -0.36165
- 44 LEU 97 THR 113 -0.60534
- 45 HIS 98 ILE 112 -0.62678
- 46 VAL 99 LYS 111 -0.52268
- 47 SER 100 GLN 110 -0.56308
- 48 LYS 102 GLY 107 -0.42745
- 49 ASP 103 ASN 105 -0.79545
- 50 LYS 115 SER 117 -0.89694
- 51 LEU 120 GLU 124 -0.46598
- 52 ASN 121 ASP 123 -1.02874
- 53 ASN 121 GLU 124 -0.65224
- 54 GLU 122 GLU 124 -1.61387
- 55 GLU 122 ILE 125 -0.63569
- 56 ASP 123 ILE 125 -1.17906
- 57 ASP 123 GLN 126 -0.57541
- 58 GLU 124 GLN 126 -1.52908
- 59 GLU 124 LYS 127 -0.66917
- 60 ILE 125 LYS 127 -1.39746
- 61 ILE 125 MET 128 -0.36393
- 62 GLN 126 MET 128 -1.15357
- 63 GLN 126 VAL 129 -0.60796
- 64 LYS 127 VAL 129 -1.42286
- 65 LYS 127 ARG 130 -0.48887
- 66 MET 128 ARG 130 -0.80062
- 67 MET 128 ASP 131 -0.45840
- 68 VAL 129 ASP 131 -1.11885
- 69 VAL 129 ALA 132 -0.30637
- 70 ARG 130 ALA 132 -0.58610
- 71 ASP 131 GLU 133 -1.27215
- 72 ASP 131 ALA 134 -0.42506
- 73 ALA 132 ALA 134 -0.86926
- 74 ALA 132 ASN 135 -0.55361
- 75 GLU 133 ASN 135 -1.44376
- 76 ASN 135 GLU 137 -1.27991
- 77 ASN 135 ALA 138 -0.52283
- 78 ALA 136 ALA 138 -1.03313
- 79 ALA 136 ASP 139 -0.47989
- 80 GLU 137 ASP 139 -1.57835
- 81 GLU 137 ARG 140 -0.52759
- 82 ALA 138 ARG 140 -1.10538
- 83 ALA 138 LYS 141 -0.59351
- 84 ASP 139 LYS 141 -1.32289
- 85 ASP 139 PHE 142 -0.45206
- 86 ARG 140 PHE 142 -0.80290
- 87 ARG 140 GLU 143 -0.53082
- 88 LYS 141 GLU 143 -1.54113
- 89 LYS 141 GLU 144 -0.41765
- 90 PHE 142 GLU 144 -0.83263
- 91 PHE 142 LEU 145 -0.36147
- 92 GLU 143 LEU 145 -1.52964
- 93 GLU 143 VAL 146 -0.41528
- 94 GLU 144 VAL 146 -0.75274
- 95 GLU 144 GLN 147 -0.36906
- 96 LEU 145 GLN 147 -1.14175
- 97 LEU 145 THR 148 -0.41575
- 98 VAL 146 THR 148 -0.76440
- 99 VAL 146 ARG 149 -0.45307
-100 GLN 147 ARG 149 -1.16154
-101 GLN 147 ASN 150 -0.39418
-102 THR 148 ASN 150 -0.82343
-103 THR 148 GLN 151 -0.30087
-104 ARG 149 GLN 151 -1.38355
-105 ARG 149 GLY 152 -0.46067
-106 ASN 150 GLY 152 -1.04324
-107 ASN 150 ASP 153 -0.35862
-108 GLN 151 ASP 153 -1.09321
-109 GLN 151 HIS 154 -0.56801
-110 GLY 152 HIS 154 -1.70882
-111 GLY 152 LEU 155 -0.81054
-112 ASP 153 LEU 155 -1.40620
-113 ASP 153 LEU 156 -0.65836
-114 HIS 154 LEU 156 -1.20066
-115 HIS 154 HIS 157 -0.62396
-116 LEU 155 HIS 157 -1.09610
-117 LEU 155 SER 158 -0.51269
-118 LEU 156 SER 158 -0.92296
-119 LEU 156 THR 159 -0.49390
-120 HIS 157 THR 159 -0.93524
-121 SER 158 ARG 160 -0.55519
-122 SER 158 LYS 161 -0.38457
-123 THR 159 LYS 161 -1.29091
-124 THR 159 GLN 162 -0.35923
-125 ARG 160 GLN 162 -0.57926
-126 LYS 161 VAL 163 -1.30270
-127 LYS 161 GLU 164 -0.49390
-128 GLN 162 GLU 164 -0.97740
-129 GLN 162 GLU 165 -0.39862
-130 VAL 163 GLU 165 -1.25186
-131 VAL 163 ALA 166 -0.43359
-132 GLU 164 ALA 166 -1.16699
-133 ALA 166 ASP 168 -0.88201
-134 ALA 166 LYS 169 -0.43317
-135 GLY 167 LYS 169 -0.67274
-136 PRO 171 ASP 173 -1.30742
-137 PRO 171 ASP 174 -0.68030
-138 ALA 172 ASP 174 -1.37894
-139 ALA 172 LYS 175 -0.49809
-140 ASP 173 LYS 175 -0.87501
-141 ASP 174 THR 176 -0.82966
-142 ASP 174 ALA 177 -0.33244
-143 LYS 175 ALA 177 -0.90598
-144 LYS 175 ILE 178 -0.41212
-145 THR 176 ILE 178 -0.95763
-146 THR 176 GLU 179 -0.37738
-147 ALA 177 GLU 179 -1.00580
-148 ALA 177 SER 180 -0.51338
-149 ILE 178 SER 180 -1.38055
-150 ILE 178 ALA 181 -0.61644
-151 GLU 179 ALA 181 -1.15532
-152 GLU 179 LEU 182 -0.45690
-153 SER 180 LEU 182 -1.02918
-154 SER 180 THR 183 -0.42306
-155 ALA 181 THR 183 -1.08113
-156 ALA 181 ALA 184 -0.49695
-157 LEU 182 ALA 184 -1.18812
-158 LEU 182 LEU 185 -0.51247
-159 THR 183 LEU 185 -1.16938
-160 THR 183 GLU 186 -0.46180
-161 ALA 184 GLU 186 -1.19283
-162 ALA 184 THR 187 -0.65909
-163 LEU 185 THR 187 -1.48546
-164 LEU 185 ALA 188 -0.63635
-165 GLU 186 ALA 188 -1.17532
-166 GLU 186 LEU 189 -0.37042
-167 THR 187 LEU 189 -1.01601
-168 ALA 188 LYS 190 -0.65388
-169 ASP 193 ALA 195 -1.00239
-170 ASP 193 ALA 196 -0.39433
-171 LYS 194 ALA 196 -1.17458
-172 LYS 194 ILE 197 -0.60182
-173 ALA 195 ILE 197 -1.31519
-174 ALA 195 GLU 198 -0.82670
-175 ALA 196 GLU 198 -1.45451
-176 ALA 196 ALA 199 -0.56286
-177 ILE 197 ALA 199 -0.99909
-178 ILE 197 LYS 200 -0.52460
-179 GLU 198 LYS 200 -1.20337
-180 GLU 198 MET 201 -0.38710
-181 ALA 199 MET 201 -0.83160
-182 ALA 199 GLN 202 -0.38159
-183 LYS 200 GLN 202 -1.46530
-184 LYS 200 GLU 203 -0.53233
-185 MET 201 GLU 203 -1.23778
-186 MET 201 LEU 204 -0.60243
-187 GLN 202 LEU 204 -1.66907
-188 GLN 202 ALA 205 -0.86636
-189 GLU 203 ALA 205 -1.46405
-190 GLU 203 GLN 206 -0.38676
-191 LEU 204 GLN 206 -0.88450
-192 LEU 204 VAL 207 -0.32464
-193 ALA 205 VAL 207 -0.59759
-194 SER 208 LYS 210 -1.04279
-195 SER 208 LEU 211 -0.46553
-196 GLN 209 LEU 211 -1.00954
-197 GLN 209 MET 212 -0.41301
-198 LYS 210 MET 212 -1.18934
-199 LYS 210 GLU 213 -0.52246
-200 LEU 211 GLU 213 -1.38207
-201 LEU 211 ILE 214 -0.82722
-202 MET 212 ILE 214 -1.49306
-203 MET 212 ALA 215 -0.60008
-204 GLU 213 ALA 215 -0.92286
-Helix 1 121 133
-Helix 2 135 160
-Helix 3 173 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 88 91 98 95
-antiparallel beta 8 94 100 115 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 89 92 99 96
- beta 95 101 116 110
- helix 122 134
- helix 136 161
- helix 174 191
- helix 194 209
- helix 210 216
- roznica 0.377220370527222 1
- roznica 0.376967043457176 1
- roznica 0.376710541598610 1
- roznica 0.376451133986302 1
- roznica 0.376189084707979 1
- roznica 0.375924652809227 1
- roznica 0.375658092213244 1
- roznica 0.375389651720326 1
- roznica 0.375119575011300 1
- roznica 0.374848100729167 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 VAL 20 LYS 59
- 54 VAL 20 ARG 60
- 55 THR 23 ILE 25
- 56 ALA 26 ASN 28
- 57 LYS 27 THR 29
- 58 THR 30 PRO 32
- 59 ILE 31 THR 33
- 60 ILE 31 ILE 91
- 61 ILE 31 ASP 92
- 62 PRO 32 ASP 90
- 63 PRO 32 ILE 91
- 64 THR 33 PHE 89
- 65 THR 33 ASP 90
- 66 LYS 34 THR 88
- 67 LYS 34 PHE 89
- 68 HIS 35 VAL 87
- 69 HIS 35 THR 88
- 70 SER 36 GLU 86
- 71 SER 36 VAL 87
- 72 GLN 37 GLU 86
- 73 VAL 38 GLN 84
- 74 VAL 38 ASN 218
- 75 PHE 39 PRO 83
- 76 PHE 39 GLN 84
- 77 PHE 39 ASN 218
- 78 PHE 39 ARG 219
- 79 PHE 39 LEU 220
- 80 SER 40 ARG 80
- 81 SER 40 GLY 81
- 82 SER 40 MET 82
- 83 SER 40 PRO 83
- 84 SER 40 ARG 219
- 85 SER 40 LEU 220
- 86 THR 41 ARG 80
- 87 THR 41 LEU 220
- 88 THR 41 LEU 221
- 89 ALA 42 ARG 80
- 90 GLU 43 ASN 45
- 91 GLU 43 PRO 79
- 92 ASP 44 GLN 46
- 93 ASP 44 PRO 77
- 94 ASP 44 ALA 78
- 95 ASP 44 PRO 79
- 96 ASN 45 SER 47
- 97 ASN 45 PRO 77
- 98 GLN 46 ALA 48
- 99 SER 47 ASP 73
-100 SER 47 GLY 74
-101 ALA 48 ASN 71
-102 ALA 48 LEU 72
-103 ALA 48 ASP 73
-104 ALA 48 THR 223
-105 VAL 49 PHE 70
-106 VAL 49 ASN 71
-107 VAL 49 LEU 222
-108 VAL 49 THR 223
-109 SER 50 GLN 69
-110 SER 50 PHE 70
-111 SER 50 ASN 71
-112 ILE 51 GLY 68
-113 ILE 51 GLN 69
-114 ILE 51 PHE 70
-115 HIS 52 SER 66
-116 HIS 52 LEU 67
-117 HIS 52 GLY 68
-118 HIS 52 GLN 69
-119 VAL 53 LYS 65
-120 VAL 53 SER 66
-121 VAL 53 LEU 67
-122 LEU 54 ASN 64
-123 LEU 54 LYS 65
-124 LEU 54 SER 66
-125 GLN 55 ASN 64
-126 GLY 56 ARG 58
-127 GLU 57 LYS 59
-128 ARG 58 ARG 60
-129 LYS 59 ALA 61
-130 ARG 60 ALA 62
-131 ARG 60 ASP 63
-132 ALA 61 ASP 63
-133 ALA 62 ASN 64
-134 LYS 65 LEU 67
-135 SER 66 GLY 68
-136 ILE 75 PRO 77
-137 ALA 78 ARG 80
-138 PRO 79 GLY 81
-139 ARG 80 MET 82
-140 GLY 81 PRO 83
-141 ILE 85 ALA 101
-142 ILE 85 LYS 102
-143 GLU 86 SER 100
-144 GLU 86 ALA 101
-145 VAL 87 VAL 99
-146 VAL 87 SER 100
-147 THR 88 HIS 98
-148 THR 88 VAL 99
-149 PHE 89 LEU 97
-150 PHE 89 HIS 98
-151 ASP 90 ILE 96
-152 ASP 90 LEU 97
-153 ILE 91 ALA 93
-154 ILE 91 ASP 94
-155 ILE 91 GLY 95
-156 ILE 91 ILE 96
-157 ILE 91 LEU 97
-158 ASP 92 ASP 94
-159 ASP 92 GLY 95
-160 ALA 93 GLY 95
-161 GLY 95 LYS 115
-162 ILE 96 THR 113
-163 ILE 96 ILE 114
-164 ILE 96 LYS 115
-165 LEU 97 ILE 112
-166 LEU 97 THR 113
-167 HIS 98 LYS 111
-168 HIS 98 ILE 112
-169 HIS 98 THR 113
-170 VAL 99 GLN 110
-171 VAL 99 LYS 111
-172 SER 100 GLU 109
-173 SER 100 GLN 110
-174 ALA 101 LYS 108
-175 ALA 101 GLU 109
-176 LYS 102 LYS 104
-177 LYS 102 SER 106
-178 LYS 102 GLY 107
-179 LYS 102 LYS 108
-180 ASP 103 ASN 105
-181 ASP 103 SER 106
-182 LYS 104 SER 106
-183 ASN 105 GLY 107
-184 ILE 114 ALA 116
-185 LYS 115 SER 117
-186 ALA 116 SER 118
-187 LEU 120 GLU 122
-188 LEU 120 ASP 123
-189 LEU 120 GLU 124
-190 ASN 121 ASP 123
-191 ASN 121 GLU 124
-192 ASN 121 ILE 125
-193 GLU 122 GLU 124
-194 GLU 122 ILE 125
-195 GLU 122 GLN 126
-196 ASP 123 ILE 125
-197 ASP 123 GLN 126
-198 ASP 123 LYS 127
-199 GLU 124 GLN 126
-200 GLU 124 LYS 127
-201 ILE 125 LYS 127
-202 ILE 125 MET 128
-203 GLN 126 MET 128
-204 GLN 126 VAL 129
-205 GLN 126 ARG 130
-206 LYS 127 VAL 129
-207 LYS 127 ARG 130
-208 LYS 127 ASP 131
-209 MET 128 ARG 130
-210 MET 128 ASP 131
-211 MET 128 ALA 132
-212 VAL 129 ASP 131
-213 VAL 129 ALA 132
-214 ARG 130 ALA 132
-215 ARG 130 GLU 133
-216 ASP 131 GLU 133
-217 ASP 131 ALA 134
-218 ASP 131 ASN 135
-219 ALA 132 ALA 134
-220 ALA 132 ASN 135
-221 GLU 133 ASN 135
-222 ALA 134 ALA 136
-223 ASN 135 GLU 137
-224 ASN 135 ALA 138
-225 ALA 136 ALA 138
-226 ALA 136 ASP 139
-227 GLU 137 ASP 139
-228 GLU 137 ARG 140
-229 GLU 137 LYS 141
-230 ALA 138 ARG 140
-231 ALA 138 LYS 141
-232 ALA 138 PHE 142
-233 ASP 139 LYS 141
-234 ASP 139 PHE 142
-235 ASP 139 GLU 143
-236 ARG 140 PHE 142
-237 ARG 140 GLU 143
-238 ARG 140 GLU 144
-239 LYS 141 GLU 143
-240 LYS 141 GLU 144
-241 PHE 142 GLU 144
-242 PHE 142 LEU 145
-243 GLU 143 LEU 145
-244 GLU 143 VAL 146
-245 GLU 144 VAL 146
-246 GLU 144 GLN 147
-247 LEU 145 GLN 147
-248 LEU 145 THR 148
-249 LEU 145 ARG 149
-250 VAL 146 THR 148
-251 VAL 146 ARG 149
-252 VAL 146 ASN 150
-253 GLN 147 ARG 149
-254 GLN 147 ASN 150
-255 THR 148 ASN 150
-256 THR 148 GLN 151
-257 ARG 149 GLN 151
-258 ARG 149 GLY 152
-259 ASN 150 GLY 152
-260 ASN 150 ASP 153
-261 GLN 151 ASP 153
-262 GLN 151 HIS 154
-263 GLN 151 LEU 155
-264 GLY 152 HIS 154
-265 GLY 152 LEU 155
-266 GLY 152 LEU 156
-267 ASP 153 LEU 155
-268 ASP 153 LEU 156
-269 ASP 153 HIS 157
-270 HIS 154 LEU 156
-271 HIS 154 HIS 157
-272 HIS 154 SER 158
-273 LEU 155 HIS 157
-274 LEU 155 SER 158
-275 LEU 155 THR 159
-276 LEU 156 SER 158
-277 LEU 156 THR 159
-278 HIS 157 THR 159
-279 HIS 157 ARG 160
-280 SER 158 ARG 160
-281 SER 158 LYS 161
-282 SER 158 GLN 162
-283 THR 159 LYS 161
-284 THR 159 GLN 162
-285 ARG 160 GLN 162
-286 ARG 160 VAL 163
-287 LYS 161 VAL 163
-288 LYS 161 GLU 164
-289 GLN 162 GLU 164
-290 GLN 162 GLU 165
-291 VAL 163 GLU 165
-292 VAL 163 ALA 166
-293 GLU 164 ALA 166
-294 GLU 165 GLY 167
-295 ALA 166 ASP 168
-296 ALA 166 LYS 169
-297 GLY 167 LYS 169
-298 ASP 168 LEU 170
-299 LEU 170 ALA 172
-300 LEU 170 ASP 173
-301 LEU 170 ASP 174
-302 PRO 171 ASP 173
-303 PRO 171 ASP 174
-304 PRO 171 LYS 175
-305 ALA 172 ASP 174
-306 ALA 172 LYS 175
-307 ASP 173 LYS 175
-308 ASP 173 THR 176
-309 ASP 174 THR 176
-310 ASP 174 ALA 177
-311 LYS 175 ALA 177
-312 LYS 175 ILE 178
-313 THR 176 ILE 178
-314 THR 176 GLU 179
-315 ALA 177 GLU 179
-316 ALA 177 SER 180
-317 ALA 177 ALA 181
-318 ILE 178 SER 180
-319 ILE 178 ALA 181
-320 ILE 178 LEU 182
-321 GLU 179 ALA 181
-322 GLU 179 LEU 182
-323 SER 180 LEU 182
-324 SER 180 THR 183
-325 ALA 181 THR 183
-326 ALA 181 ALA 184
-327 ALA 181 LEU 185
-328 LEU 182 ALA 184
-329 LEU 182 LEU 185
-330 THR 183 LEU 185
-331 THR 183 GLU 186
-332 THR 183 THR 187
-333 ALA 184 GLU 186
-334 ALA 184 THR 187
-335 ALA 184 ALA 188
-336 LEU 185 THR 187
-337 LEU 185 ALA 188
-338 GLU 186 ALA 188
-339 GLU 186 LEU 189
-340 THR 187 LEU 189
-341 THR 187 LYS 190
-342 ALA 188 LYS 190
-343 LEU 189 GLY 191
-344 GLY 191 ASP 193
-345 GLU 192 LYS 194
-346 ASP 193 ALA 195
-347 ASP 193 ALA 196
-348 LYS 194 ALA 196
-349 LYS 194 ILE 197
-350 LYS 194 GLU 198
-351 ALA 195 ILE 197
-352 ALA 195 GLU 198
-353 ALA 195 ALA 199
-354 ALA 196 GLU 198
-355 ALA 196 ALA 199
-356 ALA 196 LYS 200
-357 ILE 197 ALA 199
-358 ILE 197 LYS 200
-359 ILE 197 MET 201
-360 GLU 198 LYS 200
-361 GLU 198 MET 201
-362 ALA 199 MET 201
-363 ALA 199 GLN 202
-364 LYS 200 GLN 202
-365 LYS 200 GLU 203
-366 MET 201 GLU 203
-367 MET 201 LEU 204
-368 MET 201 ALA 205
-369 GLN 202 LEU 204
-370 GLN 202 ALA 205
-371 GLN 202 GLN 206
-372 GLU 203 ALA 205
-373 GLU 203 GLN 206
-374 LEU 204 GLN 206
-375 LEU 204 VAL 207
-376 ALA 205 VAL 207
-377 GLN 206 SER 208
-378 VAL 207 GLN 209
-379 SER 208 LYS 210
-380 SER 208 LEU 211
-381 GLN 209 LEU 211
-382 GLN 209 MET 212
-383 LYS 210 MET 212
-384 LYS 210 GLU 213
-385 LYS 210 ILE 214
-386 LEU 211 GLU 213
-387 LEU 211 ILE 214
-388 LEU 211 ALA 215
-389 MET 212 ILE 214
-390 MET 212 ALA 215
-391 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -212.494153743401
- VDW energy between peptide-group centers: -390.975296121224
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.39406
- 2 VAL 7 ASN 28 -0.52687
- 3 VAL 7 THR 29 -0.52433
- 4 PRO 9 LYS 27 -0.38265
- 5 LEU 10 ALA 26 -0.41149
- 6 LEU 10 GLN 55 -0.50099
- 7 LEU 10 GLY 56 -0.30799
- 8 SER 11 ILE 25 -0.66546
- 9 SER 11 GLN 55 -0.90485
- 10 LEU 12 THR 23 -0.47419
- 11 LEU 12 LEU 24 -0.37460
- 12 LEU 12 LEU 54 -0.70155
- 13 GLY 13 MET 21 -0.37297
- 14 GLY 13 THR 22 -0.47409
- 15 GLY 13 VAL 53 -0.56396
- 16 ILE 14 MET 21 -0.43948
- 17 GLU 15 GLY 19 -0.39233
- 18 GLU 15 VAL 20 -0.83113
- 19 THR 16 GLY 18 -1.01390
- 20 GLY 19 ARG 60 -0.61458
- 21 VAL 20 LYS 59 -0.41848
- 22 VAL 20 ARG 60 -0.54547
- 23 PRO 32 ILE 91 -0.35275
- 24 THR 33 ASP 90 -0.49685
- 25 LYS 34 THR 88 -0.30108
- 26 LYS 34 PHE 89 -0.49099
- 27 HIS 35 THR 88 -0.45515
- 28 SER 36 VAL 87 -0.36793
- 29 PHE 39 ARG 219 -0.66829
- 30 SER 40 LEU 220 -0.38095
- 31 THR 41 LEU 220 -0.35154
- 32 GLU 43 ASN 45 -0.81407
- 33 GLU 43 PRO 79 -0.52288
- 34 SER 47 ASP 73 -0.34069
- 35 SER 47 GLY 74 -0.33858
- 36 ALA 48 LEU 72 -0.49777
- 37 VAL 49 THR 223 -0.75541
- 38 SER 50 PHE 70 -0.85906
- 39 ILE 51 GLN 69 -1.00293
- 40 HIS 52 GLY 68 -0.54920
- 41 VAL 53 SER 66 -0.78022
- 42 LEU 54 ASN 64 -0.32552
- 43 LEU 54 LYS 65 -0.52167
- 44 GLN 55 ASN 64 -0.30601
- 45 ARG 60 ALA 62 -0.90753
- 46 ALA 61 ASP 63 -1.00039
- 47 ILE 85 ALA 101 -0.36488
- 48 GLU 86 ALA 101 -0.32666
- 49 PHE 89 HIS 98 -0.39399
- 50 ASP 90 LEU 97 -0.59194
- 51 ILE 91 GLY 95 -0.43927
- 52 ILE 91 ILE 96 -0.46263
- 53 ASP 92 ASP 94 -0.83219
- 54 GLY 95 LYS 115 -0.32124
- 55 ILE 96 ILE 114 -0.36260
- 56 LEU 97 THR 113 -0.60484
- 57 HIS 98 ILE 112 -0.63167
- 58 VAL 99 LYS 111 -0.52434
- 59 SER 100 GLU 109 -0.34126
- 60 SER 100 GLN 110 -0.55930
- 61 LYS 102 GLY 107 -0.42237
- 62 ASP 103 ASN 105 -0.78789
- 63 LYS 115 SER 117 -0.89005
- 64 LEU 120 GLU 124 -0.46353
- 65 ASN 121 ASP 123 -1.02900
- 66 ASN 121 GLU 124 -0.63150
- 67 GLU 122 GLU 124 -1.54255
- 68 GLU 122 ILE 125 -0.63197
- 69 ASP 123 ILE 125 -1.20632
- 70 ASP 123 GLN 126 -0.58445
- 71 GLU 124 GLN 126 -1.55310
- 72 GLU 124 LYS 127 -0.66696
- 73 ILE 125 LYS 127 -1.35761
- 74 ILE 125 MET 128 -0.36086
- 75 GLN 126 MET 128 -1.13436
- 76 GLN 126 VAL 129 -0.60177
- 77 LYS 127 VAL 129 -1.45188
- 78 LYS 127 ARG 130 -0.49601
- 79 MET 128 ARG 130 -0.80945
- 80 MET 128 ASP 131 -0.45850
- 81 VAL 129 ASP 131 -1.11366
- 82 VAL 129 ALA 132 -0.30784
- 83 ARG 130 ALA 132 -0.59255
- 84 ASP 131 GLU 133 -1.31001
- 85 ASP 131 ALA 134 -0.43070
- 86 ALA 132 ALA 134 -0.87604
- 87 ALA 132 ASN 135 -0.53940
- 88 GLU 133 ASN 135 -1.38015
- 89 ASN 135 GLU 137 -1.31349
- 90 ASN 135 ALA 138 -0.53288
- 91 ALA 136 ALA 138 -1.03550
- 92 ALA 136 ASP 139 -0.47570
- 93 GLU 137 ASP 139 -1.51403
- 94 GLU 137 ARG 140 -0.51633
- 95 ALA 138 ARG 140 -1.11428
- 96 ALA 138 LYS 141 -0.59497
- 97 ASP 139 LYS 141 -1.33116
- 98 ASP 139 PHE 142 -0.46279
- 99 ARG 140 PHE 142 -0.82132
-100 ARG 140 GLU 143 -0.53767
-101 LYS 141 GLU 143 -1.55736
-102 LYS 141 GLU 144 -0.41724
-103 PHE 142 GLU 144 -0.82726
-104 PHE 142 LEU 145 -0.35729
-105 GLU 143 LEU 145 -1.49920
-106 GLU 143 VAL 146 -0.41043
-107 GLU 144 VAL 146 -0.75280
-108 GLU 144 GLN 147 -0.36879
-109 LEU 145 GLN 147 -1.13807
-110 LEU 145 THR 148 -0.41800
-111 VAL 146 THR 148 -0.76314
-112 VAL 146 ARG 149 -0.45455
-113 GLN 147 ARG 149 -1.16257
-114 GLN 147 ASN 150 -0.39485
-115 THR 148 ASN 150 -0.82104
-116 THR 148 GLN 151 -0.30032
-117 ARG 149 GLN 151 -1.36199
-118 ARG 149 GLY 152 -0.45617
-119 ASN 150 GLY 152 -1.03470
-120 ASN 150 ASP 153 -0.36051
-121 GLN 151 ASP 153 -1.10294
-122 GLN 151 HIS 154 -0.57141
-123 GLY 152 HIS 154 -1.70733
-124 GLY 152 LEU 155 -0.81137
-125 ASP 153 LEU 155 -1.39634
-126 ASP 153 LEU 156 -0.65885
-127 HIS 154 LEU 156 -1.20437
-128 HIS 154 HIS 157 -0.62564
-129 LEU 155 HIS 157 -1.09694
-130 LEU 155 SER 158 -0.51221
-131 LEU 156 SER 158 -0.91779
-132 LEU 156 THR 159 -0.48658
-133 HIS 157 THR 159 -0.92744
-134 SER 158 ARG 160 -0.56263
-135 SER 158 LYS 161 -0.39156
-136 THR 159 LYS 161 -1.30896
-137 THR 159 GLN 162 -0.36173
-138 ARG 160 GLN 162 -0.57943
-139 LYS 161 VAL 163 -1.26509
-140 LYS 161 GLU 164 -0.49115
-141 GLN 162 GLU 164 -0.99590
-142 GLN 162 GLU 165 -0.40614
-143 VAL 163 GLU 165 -1.27204
-144 VAL 163 ALA 166 -0.43675
-145 GLU 164 ALA 166 -1.15736
-146 ALA 166 ASP 168 -0.87869
-147 ALA 166 LYS 169 -0.43015
-148 GLY 167 LYS 169 -0.66977
-149 PRO 171 ASP 173 -1.30540
-150 PRO 171 ASP 174 -0.68350
-151 ALA 172 ASP 174 -1.38145
-152 ALA 172 LYS 175 -0.50044
-153 ASP 173 LYS 175 -0.87808
-154 ASP 174 THR 176 -0.82355
-155 ASP 174 ALA 177 -0.33454
-156 LYS 175 ALA 177 -0.91721
-157 LYS 175 ILE 178 -0.41415
-158 THR 176 ILE 178 -0.95948
-159 THR 176 GLU 179 -0.37530
-160 ALA 177 GLU 179 -0.99624
-161 ALA 177 SER 180 -0.50293
-162 ILE 178 SER 180 -1.36524
-163 ILE 178 ALA 181 -0.61083
-164 GLU 179 ALA 181 -1.16171
-165 GLU 179 LEU 182 -0.45865
-166 SER 180 LEU 182 -1.03243
-167 SER 180 THR 183 -0.42543
-168 ALA 181 THR 183 -1.08514
-169 ALA 181 ALA 184 -0.49846
-170 LEU 182 ALA 184 -1.18170
-171 LEU 182 LEU 185 -0.51434
-172 THR 183 LEU 185 -1.17378
-173 THR 183 GLU 186 -0.46465
-174 ALA 184 GLU 186 -1.19282
-175 ALA 184 THR 187 -0.66389
-176 LEU 185 THR 187 -1.48746
-177 LEU 185 ALA 188 -0.63850
-178 GLU 186 ALA 188 -1.17983
-179 GLU 186 LEU 189 -0.37262
-180 THR 187 LEU 189 -1.02141
-181 ALA 188 LYS 190 -0.65226
-182 ASP 193 ALA 195 -0.99474
-183 ASP 193 ALA 196 -0.39411
-184 LYS 194 ALA 196 -1.19301
-185 LYS 194 ILE 197 -0.60417
-186 ALA 195 ILE 197 -1.30457
-187 ALA 195 GLU 198 -0.82520
-188 ALA 196 GLU 198 -1.46848
-189 ALA 196 ALA 199 -0.56631
-190 ILE 197 ALA 199 -1.00028
-191 ILE 197 LYS 200 -0.52972
-192 GLU 198 LYS 200 -1.22374
-193 GLU 198 MET 201 -0.39023
-194 ALA 199 MET 201 -0.83322
-195 ALA 199 GLN 202 -0.38180
-196 LYS 200 GLN 202 -1.45387
-197 LYS 200 GLU 203 -0.52853
-198 MET 201 GLU 203 -1.23524
-199 MET 201 LEU 204 -0.60034
-200 GLN 202 LEU 204 -1.67133
-201 GLN 202 ALA 205 -0.86508
-202 GLU 203 ALA 205 -1.47202
-203 GLU 203 GLN 206 -0.38573
-204 LEU 204 GLN 206 -0.88697
-205 LEU 204 VAL 207 -0.32347
-206 ALA 205 VAL 207 -0.59348
-207 SER 208 LYS 210 -1.05041
-208 SER 208 LEU 211 -0.47062
-209 GLN 209 LEU 211 -1.01336
-210 GLN 209 MET 212 -0.41490
-211 LYS 210 MET 212 -1.18029
-212 LYS 210 GLU 213 -0.51836
-213 LEU 211 GLU 213 -1.36722
-214 LEU 211 ILE 214 -0.82828
-215 MET 212 ILE 214 -1.49535
-216 MET 212 ALA 215 -0.60324
-217 GLU 213 ALA 215 -0.92847
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.39406
- 2 VAL 7 ASN 28 -0.52687
- 3 PRO 9 LYS 27 -0.38265
- 4 LEU 10 ALA 26 -0.41149
- 5 LEU 10 GLY 56 -0.30799
- 6 SER 11 ILE 25 -0.66546
- 7 SER 11 GLN 55 -0.90485
- 8 LEU 12 THR 23 -0.47419
- 9 LEU 12 LEU 54 -0.70155
- 10 GLY 13 THR 22 -0.47409
- 11 GLY 13 VAL 53 -0.56396
- 12 ILE 14 MET 21 -0.43948
- 13 GLU 15 VAL 20 -0.83113
- 14 THR 16 GLY 18 -1.01390
- 15 GLY 19 ARG 60 -0.61458
- 16 VAL 20 LYS 59 -0.41848
- 17 PRO 32 ILE 91 -0.35275
- 18 THR 33 ASP 90 -0.49685
- 19 LYS 34 PHE 89 -0.49099
- 20 HIS 35 THR 88 -0.45515
- 21 SER 36 VAL 87 -0.36793
- 22 PHE 39 ARG 219 -0.66829
- 23 SER 40 LEU 220 -0.38095
- 24 GLU 43 ASN 45 -0.81407
- 25 GLU 43 PRO 79 -0.52288
- 26 SER 47 ASP 73 -0.34069
- 27 ALA 48 LEU 72 -0.49777
- 28 VAL 49 THR 223 -0.75541
- 29 SER 50 PHE 70 -0.85906
- 30 ILE 51 GLN 69 -1.00293
- 31 HIS 52 GLY 68 -0.54920
- 32 VAL 53 SER 66 -0.78022
- 33 LEU 54 LYS 65 -0.52167
- 34 GLN 55 ASN 64 -0.30601
- 35 ARG 60 ALA 62 -0.90753
- 36 ALA 61 ASP 63 -1.00039
- 37 ILE 85 ALA 101 -0.36488
- 38 PHE 89 HIS 98 -0.39399
- 39 ASP 90 LEU 97 -0.59194
- 40 ILE 91 ILE 96 -0.46263
- 41 ASP 92 ASP 94 -0.83219
- 42 GLY 95 LYS 115 -0.32124
- 43 ILE 96 ILE 114 -0.36260
- 44 LEU 97 THR 113 -0.60484
- 45 HIS 98 ILE 112 -0.63167
- 46 VAL 99 LYS 111 -0.52434
- 47 SER 100 GLN 110 -0.55930
- 48 LYS 102 GLY 107 -0.42237
- 49 ASP 103 ASN 105 -0.78789
- 50 LYS 115 SER 117 -0.89005
- 51 LEU 120 GLU 124 -0.46353
- 52 ASN 121 ASP 123 -1.02900
- 53 ASN 121 GLU 124 -0.63150
- 54 GLU 122 GLU 124 -1.54255
- 55 GLU 122 ILE 125 -0.63197
- 56 ASP 123 ILE 125 -1.20632
- 57 ASP 123 GLN 126 -0.58445
- 58 GLU 124 GLN 126 -1.55310
- 59 GLU 124 LYS 127 -0.66696
- 60 ILE 125 LYS 127 -1.35761
- 61 ILE 125 MET 128 -0.36086
- 62 GLN 126 MET 128 -1.13436
- 63 GLN 126 VAL 129 -0.60177
- 64 LYS 127 VAL 129 -1.45188
- 65 LYS 127 ARG 130 -0.49601
- 66 MET 128 ARG 130 -0.80945
- 67 MET 128 ASP 131 -0.45850
- 68 VAL 129 ASP 131 -1.11366
- 69 VAL 129 ALA 132 -0.30784
- 70 ARG 130 ALA 132 -0.59255
- 71 ASP 131 GLU 133 -1.31001
- 72 ASP 131 ALA 134 -0.43070
- 73 ALA 132 ALA 134 -0.87604
- 74 ALA 132 ASN 135 -0.53940
- 75 GLU 133 ASN 135 -1.38015
- 76 ASN 135 GLU 137 -1.31349
- 77 ASN 135 ALA 138 -0.53288
- 78 ALA 136 ALA 138 -1.03550
- 79 ALA 136 ASP 139 -0.47570
- 80 GLU 137 ASP 139 -1.51403
- 81 GLU 137 ARG 140 -0.51633
- 82 ALA 138 ARG 140 -1.11428
- 83 ALA 138 LYS 141 -0.59497
- 84 ASP 139 LYS 141 -1.33116
- 85 ASP 139 PHE 142 -0.46279
- 86 ARG 140 PHE 142 -0.82132
- 87 ARG 140 GLU 143 -0.53767
- 88 LYS 141 GLU 143 -1.55736
- 89 LYS 141 GLU 144 -0.41724
- 90 PHE 142 GLU 144 -0.82726
- 91 PHE 142 LEU 145 -0.35729
- 92 GLU 143 LEU 145 -1.49920
- 93 GLU 143 VAL 146 -0.41043
- 94 GLU 144 VAL 146 -0.75280
- 95 GLU 144 GLN 147 -0.36879
- 96 LEU 145 GLN 147 -1.13807
- 97 LEU 145 THR 148 -0.41800
- 98 VAL 146 THR 148 -0.76314
- 99 VAL 146 ARG 149 -0.45455
-100 GLN 147 ARG 149 -1.16257
-101 GLN 147 ASN 150 -0.39485
-102 THR 148 ASN 150 -0.82104
-103 THR 148 GLN 151 -0.30032
-104 ARG 149 GLN 151 -1.36199
-105 ARG 149 GLY 152 -0.45617
-106 ASN 150 GLY 152 -1.03470
-107 ASN 150 ASP 153 -0.36051
-108 GLN 151 ASP 153 -1.10294
-109 GLN 151 HIS 154 -0.57141
-110 GLY 152 HIS 154 -1.70733
-111 GLY 152 LEU 155 -0.81137
-112 ASP 153 LEU 155 -1.39634
-113 ASP 153 LEU 156 -0.65885
-114 HIS 154 LEU 156 -1.20437
-115 HIS 154 HIS 157 -0.62564
-116 LEU 155 HIS 157 -1.09694
-117 LEU 155 SER 158 -0.51221
-118 LEU 156 SER 158 -0.91779
-119 LEU 156 THR 159 -0.48658
-120 HIS 157 THR 159 -0.92744
-121 SER 158 ARG 160 -0.56263
-122 SER 158 LYS 161 -0.39156
-123 THR 159 LYS 161 -1.30896
-124 THR 159 GLN 162 -0.36173
-125 ARG 160 GLN 162 -0.57943
-126 LYS 161 VAL 163 -1.26509
-127 LYS 161 GLU 164 -0.49115
-128 GLN 162 GLU 164 -0.99590
-129 GLN 162 GLU 165 -0.40614
-130 VAL 163 GLU 165 -1.27204
-131 VAL 163 ALA 166 -0.43675
-132 GLU 164 ALA 166 -1.15736
-133 ALA 166 ASP 168 -0.87869
-134 ALA 166 LYS 169 -0.43015
-135 GLY 167 LYS 169 -0.66977
-136 PRO 171 ASP 173 -1.30540
-137 PRO 171 ASP 174 -0.68350
-138 ALA 172 ASP 174 -1.38145
-139 ALA 172 LYS 175 -0.50044
-140 ASP 173 LYS 175 -0.87808
-141 ASP 174 THR 176 -0.82355
-142 ASP 174 ALA 177 -0.33454
-143 LYS 175 ALA 177 -0.91721
-144 LYS 175 ILE 178 -0.41415
-145 THR 176 ILE 178 -0.95948
-146 THR 176 GLU 179 -0.37530
-147 ALA 177 GLU 179 -0.99624
-148 ALA 177 SER 180 -0.50293
-149 ILE 178 SER 180 -1.36524
-150 ILE 178 ALA 181 -0.61083
-151 GLU 179 ALA 181 -1.16171
-152 GLU 179 LEU 182 -0.45865
-153 SER 180 LEU 182 -1.03243
-154 SER 180 THR 183 -0.42543
-155 ALA 181 THR 183 -1.08514
-156 ALA 181 ALA 184 -0.49846
-157 LEU 182 ALA 184 -1.18170
-158 LEU 182 LEU 185 -0.51434
-159 THR 183 LEU 185 -1.17378
-160 THR 183 GLU 186 -0.46465
-161 ALA 184 GLU 186 -1.19282
-162 ALA 184 THR 187 -0.66389
-163 LEU 185 THR 187 -1.48746
-164 LEU 185 ALA 188 -0.63850
-165 GLU 186 ALA 188 -1.17983
-166 GLU 186 LEU 189 -0.37262
-167 THR 187 LEU 189 -1.02141
-168 ALA 188 LYS 190 -0.65226
-169 ASP 193 ALA 195 -0.99474
-170 ASP 193 ALA 196 -0.39411
-171 LYS 194 ALA 196 -1.19301
-172 LYS 194 ILE 197 -0.60417
-173 ALA 195 ILE 197 -1.30457
-174 ALA 195 GLU 198 -0.82520
-175 ALA 196 GLU 198 -1.46848
-176 ALA 196 ALA 199 -0.56631
-177 ILE 197 ALA 199 -1.00028
-178 ILE 197 LYS 200 -0.52972
-179 GLU 198 LYS 200 -1.22374
-180 GLU 198 MET 201 -0.39023
-181 ALA 199 MET 201 -0.83322
-182 ALA 199 GLN 202 -0.38180
-183 LYS 200 GLN 202 -1.45387
-184 LYS 200 GLU 203 -0.52853
-185 MET 201 GLU 203 -1.23524
-186 MET 201 LEU 204 -0.60034
-187 GLN 202 LEU 204 -1.67133
-188 GLN 202 ALA 205 -0.86508
-189 GLU 203 ALA 205 -1.47202
-190 GLU 203 GLN 206 -0.38573
-191 LEU 204 GLN 206 -0.88697
-192 LEU 204 VAL 207 -0.32347
-193 ALA 205 VAL 207 -0.59348
-194 SER 208 LYS 210 -1.05041
-195 SER 208 LEU 211 -0.47062
-196 GLN 209 LEU 211 -1.01336
-197 GLN 209 MET 212 -0.41490
-198 LYS 210 MET 212 -1.18029
-199 LYS 210 GLU 213 -0.51836
-200 LEU 211 GLU 213 -1.36722
-201 LEU 211 ILE 214 -0.82828
-202 MET 212 ILE 214 -1.49535
-203 MET 212 ALA 215 -0.60324
-204 GLU 213 ALA 215 -0.92847
-Helix 1 121 133
-Helix 2 135 160
-Helix 3 173 190
-Helix 4 193 208
-Helix 5 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 88 91 98 95
-antiparallel beta 8 94 100 115 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 89 92 99 96
- beta 95 101 116 110
- helix 122 134
- helix 136 161
- helix 174 191
- helix 194 209
- helix 210 216
- roznica 0.374575351046646 1
- roznica 0.374301666815906 1
- roznica 0.374027272486106 1
- roznica 0.373752388175845 1
- roznica 0.373477229963684 1
- roznica 0.373202010202628 1
- roznica 0.372926937879813 1
- roznica 0.372652218995279 1
- roznica 0.372378056940041 1
- roznica 0.372104652877759 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 VAL 20 LYS 59
- 54 VAL 20 ARG 60
- 55 THR 23 ILE 25
- 56 ALA 26 ASN 28
- 57 LYS 27 THR 29
- 58 THR 30 PRO 32
- 59 ILE 31 THR 33
- 60 ILE 31 ILE 91
- 61 ILE 31 ASP 92
- 62 PRO 32 ASP 90
- 63 PRO 32 ILE 91
- 64 THR 33 PHE 89
- 65 THR 33 ASP 90
- 66 LYS 34 THR 88
- 67 LYS 34 PHE 89
- 68 HIS 35 VAL 87
- 69 HIS 35 THR 88
- 70 SER 36 GLU 86
- 71 SER 36 VAL 87
- 72 GLN 37 GLU 86
- 73 VAL 38 GLN 84
- 74 VAL 38 ASN 218
- 75 PHE 39 PRO 83
- 76 PHE 39 GLN 84
- 77 PHE 39 ASN 218
- 78 PHE 39 ARG 219
- 79 PHE 39 LEU 220
- 80 SER 40 ARG 80
- 81 SER 40 GLY 81
- 82 SER 40 MET 82
- 83 SER 40 PRO 83
- 84 SER 40 ARG 219
- 85 SER 40 LEU 220
- 86 THR 41 ARG 80
- 87 THR 41 LEU 220
- 88 THR 41 LEU 221
- 89 ALA 42 ARG 80
- 90 GLU 43 ASN 45
- 91 GLU 43 PRO 79
- 92 ASP 44 GLN 46
- 93 ASP 44 PRO 77
- 94 ASP 44 ALA 78
- 95 ASP 44 PRO 79
- 96 ASN 45 SER 47
- 97 ASN 45 PRO 77
- 98 GLN 46 ALA 48
- 99 SER 47 ASP 73
-100 SER 47 GLY 74
-101 ALA 48 ASN 71
-102 ALA 48 LEU 72
-103 ALA 48 ASP 73
-104 ALA 48 THR 223
-105 VAL 49 PHE 70
-106 VAL 49 ASN 71
-107 VAL 49 LEU 222
-108 VAL 49 THR 223
-109 SER 50 GLN 69
-110 SER 50 PHE 70
-111 SER 50 ASN 71
-112 ILE 51 GLY 68
-113 ILE 51 GLN 69
-114 ILE 51 PHE 70
-115 HIS 52 SER 66
-116 HIS 52 LEU 67
-117 HIS 52 GLY 68
-118 HIS 52 GLN 69
-119 VAL 53 LYS 65
-120 VAL 53 SER 66
-121 VAL 53 LEU 67
-122 LEU 54 ASN 64
-123 LEU 54 LYS 65
-124 LEU 54 SER 66
-125 GLN 55 ASN 64
-126 GLY 56 ARG 58
-127 GLU 57 LYS 59
-128 ARG 58 ARG 60
-129 LYS 59 ALA 61
-130 ARG 60 ALA 62
-131 ARG 60 ASP 63
-132 ALA 61 ASP 63
-133 ALA 62 ASN 64
-134 LYS 65 LEU 67
-135 SER 66 GLY 68
-136 ILE 75 PRO 77
-137 ALA 78 ARG 80
-138 PRO 79 GLY 81
-139 ARG 80 MET 82
-140 GLY 81 PRO 83
-141 ILE 85 ALA 101
-142 ILE 85 LYS 102
-143 GLU 86 SER 100
-144 GLU 86 ALA 101
-145 VAL 87 VAL 99
-146 VAL 87 SER 100
-147 THR 88 HIS 98
-148 THR 88 VAL 99
-149 PHE 89 LEU 97
-150 PHE 89 HIS 98
-151 ASP 90 ILE 96
-152 ASP 90 LEU 97
-153 ILE 91 ALA 93
-154 ILE 91 ASP 94
-155 ILE 91 GLY 95
-156 ILE 91 ILE 96
-157 ILE 91 LEU 97
-158 ASP 92 ASP 94
-159 ASP 92 GLY 95
-160 ALA 93 GLY 95
-161 ASP 94 ILE 96
-162 GLY 95 LYS 115
-163 ILE 96 THR 113
-164 ILE 96 ILE 114
-165 ILE 96 LYS 115
-166 LEU 97 ILE 112
-167 LEU 97 THR 113
-168 HIS 98 LYS 111
-169 HIS 98 ILE 112
-170 HIS 98 THR 113
-171 VAL 99 GLN 110
-172 VAL 99 LYS 111
-173 SER 100 GLU 109
-174 SER 100 GLN 110
-175 ALA 101 LYS 108
-176 ALA 101 GLU 109
-177 LYS 102 LYS 104
-178 LYS 102 SER 106
-179 LYS 102 GLY 107
-180 LYS 102 LYS 108
-181 ASP 103 ASN 105
-182 ASP 103 SER 106
-183 LYS 104 SER 106
-184 ASN 105 GLY 107
-185 ILE 114 ALA 116
-186 LYS 115 SER 117
-187 ALA 116 SER 118
-188 LEU 120 GLU 122
-189 LEU 120 ASP 123
-190 LEU 120 GLU 124
-191 ASN 121 ASP 123
-192 ASN 121 GLU 124
-193 ASN 121 ILE 125
-194 GLU 122 GLU 124
-195 GLU 122 ILE 125
-196 GLU 122 GLN 126
-197 ASP 123 ILE 125
-198 ASP 123 GLN 126
-199 ASP 123 LYS 127
-200 GLU 124 GLN 126
-201 GLU 124 LYS 127
-202 ILE 125 LYS 127
-203 ILE 125 MET 128
-204 GLN 126 MET 128
-205 GLN 126 VAL 129
-206 GLN 126 ARG 130
-207 LYS 127 VAL 129
-208 LYS 127 ARG 130
-209 LYS 127 ASP 131
-210 MET 128 ARG 130
-211 MET 128 ASP 131
-212 MET 128 ALA 132
-213 VAL 129 ASP 131
-214 VAL 129 ALA 132
-215 ARG 130 ALA 132
-216 ARG 130 GLU 133
-217 ASP 131 GLU 133
-218 ASP 131 ALA 134
-219 ASP 131 ASN 135
-220 ALA 132 ALA 134
-221 ALA 132 ASN 135
-222 GLU 133 ASN 135
-223 ALA 134 ALA 136
-224 ASN 135 GLU 137
-225 ASN 135 ALA 138
-226 ASN 135 ASP 139
-227 ALA 136 ALA 138
-228 ALA 136 ASP 139
-229 GLU 137 ASP 139
-230 GLU 137 ARG 140
-231 GLU 137 LYS 141
-232 ALA 138 ARG 140
-233 ALA 138 LYS 141
-234 ALA 138 PHE 142
-235 ASP 139 LYS 141
-236 ASP 139 PHE 142
-237 ASP 139 GLU 143
-238 ARG 140 PHE 142
-239 ARG 140 GLU 143
-240 ARG 140 GLU 144
-241 LYS 141 GLU 143
-242 LYS 141 GLU 144
-243 PHE 142 GLU 144
-244 PHE 142 LEU 145
-245 GLU 143 LEU 145
-246 GLU 143 VAL 146
-247 GLU 144 VAL 146
-248 GLU 144 GLN 147
-249 LEU 145 GLN 147
-250 LEU 145 THR 148
-251 LEU 145 ARG 149
-252 VAL 146 THR 148
-253 VAL 146 ARG 149
-254 VAL 146 ASN 150
-255 GLN 147 ARG 149
-256 GLN 147 ASN 150
-257 THR 148 ASN 150
-258 THR 148 GLN 151
-259 ARG 149 GLN 151
-260 ARG 149 GLY 152
-261 ASN 150 GLY 152
-262 ASN 150 ASP 153
-263 GLN 151 ASP 153
-264 GLN 151 HIS 154
-265 GLN 151 LEU 155
-266 GLY 152 HIS 154
-267 GLY 152 LEU 155
-268 GLY 152 LEU 156
-269 ASP 153 LEU 155
-270 ASP 153 LEU 156
-271 ASP 153 HIS 157
-272 HIS 154 LEU 156
-273 HIS 154 HIS 157
-274 HIS 154 SER 158
-275 LEU 155 HIS 157
-276 LEU 155 SER 158
-277 LEU 155 THR 159
-278 LEU 156 SER 158
-279 LEU 156 THR 159
-280 HIS 157 THR 159
-281 HIS 157 ARG 160
-282 SER 158 ARG 160
-283 SER 158 LYS 161
-284 SER 158 GLN 162
-285 THR 159 LYS 161
-286 THR 159 GLN 162
-287 ARG 160 GLN 162
-288 ARG 160 VAL 163
-289 LYS 161 VAL 163
-290 LYS 161 GLU 164
-291 GLN 162 GLU 164
-292 GLN 162 GLU 165
-293 VAL 163 GLU 165
-294 VAL 163 ALA 166
-295 GLU 164 ALA 166
-296 GLU 165 GLY 167
-297 ALA 166 ASP 168
-298 ALA 166 LYS 169
-299 GLY 167 LYS 169
-300 ASP 168 LEU 170
-301 LEU 170 ALA 172
-302 LEU 170 ASP 173
-303 LEU 170 ASP 174
-304 PRO 171 ASP 173
-305 PRO 171 ASP 174
-306 PRO 171 LYS 175
-307 ALA 172 ASP 174
-308 ALA 172 LYS 175
-309 ASP 173 LYS 175
-310 ASP 173 THR 176
-311 ASP 174 THR 176
-312 ASP 174 ALA 177
-313 LYS 175 ALA 177
-314 LYS 175 ILE 178
-315 THR 176 ILE 178
-316 THR 176 GLU 179
-317 ALA 177 GLU 179
-318 ALA 177 SER 180
-319 ALA 177 ALA 181
-320 ILE 178 SER 180
-321 ILE 178 ALA 181
-322 ILE 178 LEU 182
-323 GLU 179 ALA 181
-324 GLU 179 LEU 182
-325 SER 180 LEU 182
-326 SER 180 THR 183
-327 ALA 181 THR 183
-328 ALA 181 ALA 184
-329 ALA 181 LEU 185
-330 LEU 182 ALA 184
-331 LEU 182 LEU 185
-332 THR 183 LEU 185
-333 THR 183 GLU 186
-334 THR 183 THR 187
-335 ALA 184 GLU 186
-336 ALA 184 THR 187
-337 ALA 184 ALA 188
-338 LEU 185 THR 187
-339 LEU 185 ALA 188
-340 GLU 186 ALA 188
-341 GLU 186 LEU 189
-342 THR 187 LEU 189
-343 THR 187 LYS 190
-344 ALA 188 LYS 190
-345 LEU 189 GLY 191
-346 GLY 191 ASP 193
-347 GLU 192 LYS 194
-348 ASP 193 ALA 195
-349 ASP 193 ALA 196
-350 LYS 194 ALA 196
-351 LYS 194 ILE 197
-352 LYS 194 GLU 198
-353 ALA 195 ILE 197
-354 ALA 195 GLU 198
-355 ALA 195 ALA 199
-356 ALA 196 GLU 198
-357 ALA 196 ALA 199
-358 ALA 196 LYS 200
-359 ILE 197 ALA 199
-360 ILE 197 LYS 200
-361 ILE 197 MET 201
-362 GLU 198 LYS 200
-363 GLU 198 MET 201
-364 ALA 199 MET 201
-365 ALA 199 GLN 202
-366 LYS 200 GLN 202
-367 LYS 200 GLU 203
-368 MET 201 GLU 203
-369 MET 201 LEU 204
-370 MET 201 ALA 205
-371 GLN 202 LEU 204
-372 GLN 202 ALA 205
-373 GLN 202 GLN 206
-374 GLU 203 ALA 205
-375 GLU 203 GLN 206
-376 LEU 204 GLN 206
-377 LEU 204 VAL 207
-378 ALA 205 VAL 207
-379 GLN 206 SER 208
-380 VAL 207 GLN 209
-381 SER 208 LYS 210
-382 SER 208 LEU 211
-383 GLN 209 LEU 211
-384 GLN 209 MET 212
-385 LYS 210 MET 212
-386 LYS 210 GLU 213
-387 LYS 210 ILE 214
-388 LEU 211 GLU 213
-389 LEU 211 ILE 214
-390 LEU 211 ALA 215
-391 MET 212 ILE 214
-392 MET 212 ALA 215
-393 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -212.417773039931
- VDW energy between peptide-group centers: -391.372600883584
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.39270
- 2 VAL 7 ASN 28 -0.52226
- 3 VAL 7 THR 29 -0.51963
- 4 PRO 9 LYS 27 -0.38255
- 5 LEU 10 ALA 26 -0.41329
- 6 LEU 10 GLN 55 -0.49923
- 7 LEU 10 GLY 56 -0.30629
- 8 SER 11 ILE 25 -0.66246
- 9 SER 11 GLN 55 -0.90989
- 10 LEU 12 THR 23 -0.47431
- 11 LEU 12 LEU 24 -0.37515
- 12 LEU 12 LEU 54 -0.70707
- 13 GLY 13 MET 21 -0.36938
- 14 GLY 13 THR 22 -0.47056
- 15 GLY 13 VAL 53 -0.56695
- 16 ILE 14 MET 21 -0.43548
- 17 GLU 15 GLY 19 -0.38831
- 18 GLU 15 VAL 20 -0.83630
- 19 THR 16 GLY 18 -1.00577
- 20 GLY 19 ARG 60 -0.61462
- 21 VAL 20 LYS 59 -0.41654
- 22 VAL 20 ARG 60 -0.54242
- 23 PRO 32 ILE 91 -0.35484
- 24 THR 33 ASP 90 -0.49869
- 25 LYS 34 THR 88 -0.30126
- 26 LYS 34 PHE 89 -0.49390
- 27 HIS 35 THR 88 -0.45796
- 28 SER 36 VAL 87 -0.36613
- 29 PHE 39 ARG 219 -0.66221
- 30 SER 40 LEU 220 -0.38037
- 31 THR 41 LEU 220 -0.34955
- 32 GLU 43 ASN 45 -0.82082
- 33 GLU 43 PRO 79 -0.50426
- 34 SER 47 ASP 73 -0.34274
- 35 SER 47 GLY 74 -0.33858
- 36 ALA 48 LEU 72 -0.49468
- 37 VAL 49 THR 223 -0.75819
- 38 SER 50 PHE 70 -0.86206
- 39 ILE 51 GLN 69 -1.00147
- 40 HIS 52 GLY 68 -0.54585
- 41 VAL 53 SER 66 -0.76979
- 42 LEU 54 ASN 64 -0.32545
- 43 LEU 54 LYS 65 -0.52120
- 44 GLN 55 ASN 64 -0.30789
- 45 ARG 60 ALA 62 -0.91099
- 46 ALA 61 ASP 63 -1.00591
- 47 ILE 85 ALA 101 -0.36482
- 48 GLU 86 ALA 101 -0.33034
- 49 PHE 89 HIS 98 -0.39333
- 50 ASP 90 LEU 97 -0.59050
- 51 ILE 91 GLY 95 -0.43752
- 52 ILE 91 ILE 96 -0.46260
- 53 ASP 92 ASP 94 -0.82740
- 54 GLY 95 LYS 115 -0.32586
- 55 ILE 96 ILE 114 -0.36358
- 56 LEU 97 THR 113 -0.60418
- 57 HIS 98 ILE 112 -0.63651
- 58 VAL 99 LYS 111 -0.52603
- 59 SER 100 GLU 109 -0.33938
- 60 SER 100 GLN 110 -0.55672
- 61 LYS 102 GLY 107 -0.41752
- 62 ASP 103 ASN 105 -0.78320
- 63 LYS 115 SER 117 -0.88430
- 64 LEU 120 GLU 124 -0.45939
- 65 ASN 121 ASP 123 -1.02674
- 66 ASN 121 GLU 124 -0.61157
- 67 GLU 122 GLU 124 -1.47709
- 68 GLU 122 ILE 125 -0.62903
- 69 ASP 123 ILE 125 -1.23687
- 70 ASP 123 GLN 126 -0.59528
- 71 GLU 124 GLN 126 -1.58230
- 72 GLU 124 LYS 127 -0.66577
- 73 ILE 125 LYS 127 -1.31882
- 74 ILE 125 MET 128 -0.35752
- 75 GLN 126 MET 128 -1.10998
- 76 GLN 126 VAL 129 -0.59346
- 77 LYS 127 VAL 129 -1.48073
- 78 LYS 127 ARG 130 -0.50277
- 79 MET 128 ARG 130 -0.81661
- 80 MET 128 ASP 131 -0.45929
- 81 VAL 129 ASP 131 -1.11339
- 82 VAL 129 ALA 132 -0.31086
- 83 ARG 130 ALA 132 -0.60132
- 84 ASP 131 GLU 133 -1.34546
- 85 ASP 131 ALA 134 -0.43507
- 86 ALA 132 ALA 134 -0.88034
- 87 ALA 132 ASN 135 -0.52362
- 88 GLU 133 ASN 135 -1.31462
- 89 ASN 135 GLU 137 -1.35034
- 90 ASN 135 ALA 138 -0.54259
- 91 ALA 136 ALA 138 -1.03222
- 92 ALA 136 ASP 139 -0.47068
- 93 GLU 137 ASP 139 -1.45413
- 94 GLU 137 ARG 140 -0.50489
- 95 ALA 138 ARG 140 -1.12283
- 96 ALA 138 LYS 141 -0.59652
- 97 ASP 139 LYS 141 -1.33716
- 98 ASP 139 PHE 142 -0.47517
- 99 ARG 140 PHE 142 -0.84370
-100 ARG 140 GLU 143 -0.54514
-101 LYS 141 GLU 143 -1.56891
-102 LYS 141 GLU 144 -0.41626
-103 PHE 142 GLU 144 -0.82079
-104 PHE 142 LEU 145 -0.35281
-105 GLU 143 LEU 145 -1.46589
-106 GLU 143 VAL 146 -0.40552
-107 GLU 144 VAL 146 -0.75470
-108 GLU 144 GLN 147 -0.36873
-109 LEU 145 GLN 147 -1.13292
-110 LEU 145 THR 148 -0.42050
-111 VAL 146 THR 148 -0.76436
-112 VAL 146 ARG 149 -0.45685
-113 GLN 147 ARG 149 -1.16283
-114 GLN 147 ASN 150 -0.39578
-115 THR 148 ASN 150 -0.82065
-116 ARG 149 GLN 151 -1.33295
-117 ARG 149 GLY 152 -0.45125
-118 ASN 150 GLY 152 -1.02668
-119 ASN 150 ASP 153 -0.36253
-120 GLN 151 ASP 153 -1.11536
-121 GLN 151 HIS 154 -0.57459
-122 GLY 152 HIS 154 -1.69620
-123 GLY 152 LEU 155 -0.81113
-124 ASP 153 LEU 155 -1.38633
-125 ASP 153 LEU 156 -0.65944
-126 HIS 154 LEU 156 -1.20891
-127 HIS 154 HIS 157 -0.62784
-128 LEU 155 HIS 157 -1.09627
-129 LEU 155 SER 158 -0.51213
-130 LEU 156 SER 158 -0.91425
-131 LEU 156 THR 159 -0.47940
-132 HIS 157 THR 159 -0.92001
-133 SER 158 ARG 160 -0.57048
-134 SER 158 LYS 161 -0.39900
-135 THR 159 LYS 161 -1.32884
-136 THR 159 GLN 162 -0.36430
-137 ARG 160 GLN 162 -0.57944
-138 LYS 161 VAL 163 -1.23189
-139 LYS 161 GLU 164 -0.48862
-140 GLN 162 GLU 164 -1.01473
-141 GLN 162 GLU 165 -0.41431
-142 VAL 163 GLU 165 -1.29413
-143 VAL 163 ALA 166 -0.43973
-144 GLU 164 ALA 166 -1.14215
-145 ALA 166 ASP 168 -0.87714
-146 ALA 166 LYS 169 -0.42736
-147 GLY 167 LYS 169 -0.66483
-148 PRO 171 ASP 173 -1.30395
-149 PRO 171 ASP 174 -0.68682
-150 ALA 172 ASP 174 -1.38625
-151 ALA 172 LYS 175 -0.50320
-152 ASP 173 LYS 175 -0.88364
-153 ASP 174 THR 176 -0.81654
-154 ASP 174 ALA 177 -0.33708
-155 LYS 175 ALA 177 -0.93209
-156 LYS 175 ILE 178 -0.41673
-157 THR 176 ILE 178 -0.96069
-158 THR 176 GLU 179 -0.37313
-159 ALA 177 GLU 179 -0.98659
-160 ALA 177 SER 180 -0.49199
-161 ILE 178 SER 180 -1.34557
-162 ILE 178 ALA 181 -0.60440
-163 GLU 179 ALA 181 -1.16675
-164 GLU 179 LEU 182 -0.46046
-165 SER 180 LEU 182 -1.03504
-166 SER 180 THR 183 -0.42868
-167 ALA 181 THR 183 -1.08989
-168 ALA 181 ALA 184 -0.50025
-169 LEU 182 ALA 184 -1.17614
-170 LEU 182 LEU 185 -0.51545
-171 THR 183 LEU 185 -1.17336
-172 THR 183 GLU 186 -0.46777
-173 ALA 184 GLU 186 -1.19788
-174 ALA 184 THR 187 -0.66802
-175 LEU 185 THR 187 -1.48916
-176 LEU 185 ALA 188 -0.64043
-177 GLU 186 ALA 188 -1.18268
-178 GLU 186 LEU 189 -0.37438
-179 THR 187 LEU 189 -1.02991
-180 ALA 188 LYS 190 -0.65060
-181 ASP 193 ALA 195 -0.98899
-182 ASP 193 ALA 196 -0.39408
-183 LYS 194 ALA 196 -1.20965
-184 LYS 194 ILE 197 -0.60580
-185 ALA 195 ILE 197 -1.29382
-186 ALA 195 GLU 198 -0.82481
-187 ALA 196 GLU 198 -1.48306
-188 ALA 196 ALA 199 -0.57108
-189 ILE 197 ALA 199 -1.00507
-190 ILE 197 LYS 200 -0.53492
-191 GLU 198 LYS 200 -1.24027
-192 GLU 198 MET 201 -0.39337
-193 ALA 199 MET 201 -0.83679
-194 ALA 199 GLN 202 -0.38147
-195 LYS 200 GLN 202 -1.44514
-196 LYS 200 GLU 203 -0.52530
-197 MET 201 GLU 203 -1.23094
-198 MET 201 LEU 204 -0.59812
-199 GLN 202 LEU 204 -1.67795
-200 GLN 202 ALA 205 -0.86350
-201 GLU 203 ALA 205 -1.47367
-202 GLU 203 GLN 206 -0.38482
-203 LEU 204 GLN 206 -0.89048
-204 LEU 204 VAL 207 -0.32164
-205 ALA 205 VAL 207 -0.58842
-206 SER 208 LYS 210 -1.05778
-207 SER 208 LEU 211 -0.47676
-208 GLN 209 LEU 211 -1.01806
-209 GLN 209 MET 212 -0.41695
-210 LYS 210 MET 212 -1.17541
-211 LYS 210 GLU 213 -0.51422
-212 LEU 211 GLU 213 -1.34923
-213 LEU 211 ILE 214 -0.82895
-214 MET 212 ILE 214 -1.50016
-215 MET 212 ALA 215 -0.60664
-216 GLU 213 ALA 215 -0.93555
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.39270
- 2 VAL 7 ASN 28 -0.52226
- 3 PRO 9 LYS 27 -0.38255
- 4 LEU 10 ALA 26 -0.41329
- 5 LEU 10 GLY 56 -0.30629
- 6 SER 11 ILE 25 -0.66246
- 7 SER 11 GLN 55 -0.90989
- 8 LEU 12 THR 23 -0.47431
- 9 LEU 12 LEU 54 -0.70707
- 10 GLY 13 THR 22 -0.47056
- 11 GLY 13 VAL 53 -0.56695
- 12 ILE 14 MET 21 -0.43548
- 13 GLU 15 VAL 20 -0.83630
- 14 THR 16 GLY 18 -1.00577
- 15 GLY 19 ARG 60 -0.61462
- 16 VAL 20 LYS 59 -0.41654
- 17 PRO 32 ILE 91 -0.35484
- 18 THR 33 ASP 90 -0.49869
- 19 LYS 34 PHE 89 -0.49390
- 20 HIS 35 THR 88 -0.45796
- 21 SER 36 VAL 87 -0.36613
- 22 PHE 39 ARG 219 -0.66221
- 23 SER 40 LEU 220 -0.38037
- 24 GLU 43 ASN 45 -0.82082
- 25 GLU 43 PRO 79 -0.50426
- 26 SER 47 ASP 73 -0.34274
- 27 ALA 48 LEU 72 -0.49468
- 28 VAL 49 THR 223 -0.75819
- 29 SER 50 PHE 70 -0.86206
- 30 ILE 51 GLN 69 -1.00147
- 31 HIS 52 GLY 68 -0.54585
- 32 VAL 53 SER 66 -0.76979
- 33 LEU 54 LYS 65 -0.52120
- 34 GLN 55 ASN 64 -0.30789
- 35 ARG 60 ALA 62 -0.91099
- 36 ALA 61 ASP 63 -1.00591
- 37 ILE 85 ALA 101 -0.36482
- 38 PHE 89 HIS 98 -0.39333
- 39 ASP 90 LEU 97 -0.59050
- 40 ILE 91 ILE 96 -0.46260
- 41 ASP 92 ASP 94 -0.82740
- 42 GLY 95 LYS 115 -0.32586
- 43 ILE 96 ILE 114 -0.36358
- 44 LEU 97 THR 113 -0.60418
- 45 HIS 98 ILE 112 -0.63651
- 46 VAL 99 LYS 111 -0.52603
- 47 SER 100 GLN 110 -0.55672
- 48 LYS 102 GLY 107 -0.41752
- 49 ASP 103 ASN 105 -0.78320
- 50 LYS 115 SER 117 -0.88430
- 51 LEU 120 GLU 124 -0.45939
- 52 ASN 121 ASP 123 -1.02674
- 53 ASN 121 GLU 124 -0.61157
- 54 GLU 122 GLU 124 -1.47709
- 55 GLU 122 ILE 125 -0.62903
- 56 ASP 123 ILE 125 -1.23687
- 57 ASP 123 GLN 126 -0.59528
- 58 GLU 124 GLN 126 -1.58230
- 59 GLU 124 LYS 127 -0.66577
- 60 ILE 125 LYS 127 -1.31882
- 61 ILE 125 MET 128 -0.35752
- 62 GLN 126 MET 128 -1.10998
- 63 GLN 126 VAL 129 -0.59346
- 64 LYS 127 VAL 129 -1.48073
- 65 LYS 127 ARG 130 -0.50277
- 66 MET 128 ARG 130 -0.81661
- 67 MET 128 ASP 131 -0.45929
- 68 VAL 129 ASP 131 -1.11339
- 69 VAL 129 ALA 132 -0.31086
- 70 ARG 130 ALA 132 -0.60132
- 71 ASP 131 GLU 133 -1.34546
- 72 ASP 131 ALA 134 -0.43507
- 73 ALA 132 ALA 134 -0.88034
- 74 ALA 132 ASN 135 -0.52362
- 75 GLU 133 ASN 135 -1.31462
- 76 ASN 135 GLU 137 -1.35034
- 77 ASN 135 ALA 138 -0.54259
- 78 ALA 136 ALA 138 -1.03222
- 79 ALA 136 ASP 139 -0.47068
- 80 GLU 137 ASP 139 -1.45413
- 81 GLU 137 ARG 140 -0.50489
- 82 ALA 138 ARG 140 -1.12283
- 83 ALA 138 LYS 141 -0.59652
- 84 ASP 139 LYS 141 -1.33716
- 85 ASP 139 PHE 142 -0.47517
- 86 ARG 140 PHE 142 -0.84370
- 87 ARG 140 GLU 143 -0.54514
- 88 LYS 141 GLU 143 -1.56891
- 89 LYS 141 GLU 144 -0.41626
- 90 PHE 142 GLU 144 -0.82079
- 91 PHE 142 LEU 145 -0.35281
- 92 GLU 143 LEU 145 -1.46589
- 93 GLU 143 VAL 146 -0.40552
- 94 GLU 144 VAL 146 -0.75470
- 95 GLU 144 GLN 147 -0.36873
- 96 LEU 145 GLN 147 -1.13292
- 97 LEU 145 THR 148 -0.42050
- 98 VAL 146 THR 148 -0.76436
- 99 VAL 146 ARG 149 -0.45685
-100 GLN 147 ARG 149 -1.16283
-101 GLN 147 ASN 150 -0.39578
-102 THR 148 ASN 150 -0.82065
-103 ARG 149 GLN 151 -1.33295
-104 ARG 149 GLY 152 -0.45125
-105 ASN 150 GLY 152 -1.02668
-106 ASN 150 ASP 153 -0.36253
-107 GLN 151 ASP 153 -1.11536
-108 GLN 151 HIS 154 -0.57459
-109 GLY 152 HIS 154 -1.69620
-110 GLY 152 LEU 155 -0.81113
-111 ASP 153 LEU 155 -1.38633
-112 ASP 153 LEU 156 -0.65944
-113 HIS 154 LEU 156 -1.20891
-114 HIS 154 HIS 157 -0.62784
-115 LEU 155 HIS 157 -1.09627
-116 LEU 155 SER 158 -0.51213
-117 LEU 156 SER 158 -0.91425
-118 LEU 156 THR 159 -0.47940
-119 HIS 157 THR 159 -0.92001
-120 SER 158 ARG 160 -0.57048
-121 SER 158 LYS 161 -0.39900
-122 THR 159 LYS 161 -1.32884
-123 THR 159 GLN 162 -0.36430
-124 ARG 160 GLN 162 -0.57944
-125 LYS 161 VAL 163 -1.23189
-126 LYS 161 GLU 164 -0.48862
-127 GLN 162 GLU 164 -1.01473
-128 GLN 162 GLU 165 -0.41431
-129 VAL 163 GLU 165 -1.29413
-130 VAL 163 ALA 166 -0.43973
-131 GLU 164 ALA 166 -1.14215
-132 ALA 166 ASP 168 -0.87714
-133 ALA 166 LYS 169 -0.42736
-134 GLY 167 LYS 169 -0.66483
-135 PRO 171 ASP 173 -1.30395
-136 PRO 171 ASP 174 -0.68682
-137 ALA 172 ASP 174 -1.38625
-138 ALA 172 LYS 175 -0.50320
-139 ASP 173 LYS 175 -0.88364
-140 ASP 174 THR 176 -0.81654
-141 ASP 174 ALA 177 -0.33708
-142 LYS 175 ALA 177 -0.93209
-143 LYS 175 ILE 178 -0.41673
-144 THR 176 ILE 178 -0.96069
-145 THR 176 GLU 179 -0.37313
-146 ALA 177 GLU 179 -0.98659
-147 ALA 177 SER 180 -0.49199
-148 ILE 178 SER 180 -1.34557
-149 ILE 178 ALA 181 -0.60440
-150 GLU 179 ALA 181 -1.16675
-151 GLU 179 LEU 182 -0.46046
-152 SER 180 LEU 182 -1.03504
-153 SER 180 THR 183 -0.42868
-154 ALA 181 THR 183 -1.08989
-155 ALA 181 ALA 184 -0.50025
-156 LEU 182 ALA 184 -1.17614
-157 LEU 182 LEU 185 -0.51545
-158 THR 183 LEU 185 -1.17336
-159 THR 183 GLU 186 -0.46777
-160 ALA 184 GLU 186 -1.19788
-161 ALA 184 THR 187 -0.66802
-162 LEU 185 THR 187 -1.48916
-163 LEU 185 ALA 188 -0.64043
-164 GLU 186 ALA 188 -1.18268
-165 GLU 186 LEU 189 -0.37438
-166 THR 187 LEU 189 -1.02991
-167 ALA 188 LYS 190 -0.65060
-168 ASP 193 ALA 195 -0.98899
-169 ASP 193 ALA 196 -0.39408
-170 LYS 194 ALA 196 -1.20965
-171 LYS 194 ILE 197 -0.60580
-172 ALA 195 ILE 197 -1.29382
-173 ALA 195 GLU 198 -0.82481
-174 ALA 196 GLU 198 -1.48306
-175 ALA 196 ALA 199 -0.57108
-176 ILE 197 ALA 199 -1.00507
-177 ILE 197 LYS 200 -0.53492
-178 GLU 198 LYS 200 -1.24027
-179 GLU 198 MET 201 -0.39337
-180 ALA 199 MET 201 -0.83679
-181 ALA 199 GLN 202 -0.38147
-182 LYS 200 GLN 202 -1.44514
-183 LYS 200 GLU 203 -0.52530
-184 MET 201 GLU 203 -1.23094
-185 MET 201 LEU 204 -0.59812
-186 GLN 202 LEU 204 -1.67795
-187 GLN 202 ALA 205 -0.86350
-188 GLU 203 ALA 205 -1.47367
-189 GLU 203 GLN 206 -0.38482
-190 LEU 204 GLN 206 -0.89048
-191 LEU 204 VAL 207 -0.32164
-192 ALA 205 VAL 207 -0.58842
-193 SER 208 LYS 210 -1.05778
-194 SER 208 LEU 211 -0.47676
-195 GLN 209 LEU 211 -1.01806
-196 GLN 209 MET 212 -0.41695
-197 LYS 210 MET 212 -1.17541
-198 LYS 210 GLU 213 -0.51422
-199 LEU 211 GLU 213 -1.34923
-200 LEU 211 ILE 214 -0.82895
-201 MET 212 ILE 214 -1.50016
-202 MET 212 ALA 215 -0.60664
-203 GLU 213 ALA 215 -0.93555
-Helix 1 121 133
-Helix 2 135 151
-Helix 3 152 160
-Helix 4 173 190
-Helix 5 193 208
-Helix 6 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 88 91 98 95
-antiparallel beta 8 94 100 115 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 89 92 99 96
- beta 95 101 116 110
- helix 122 134
- helix 136 152
- helix 153 161
- helix 174 191
- helix 194 209
- helix 210 216
- roznica 0.371832121968896 1
- roznica 0.371560746440471 1
- roznica 0.371290722899379 1
- roznica 0.371022246875431 1
- roznica 0.370755512959361 1
- roznica 0.370490714833760 1
- roznica 0.370228045218513 1
- roznica 0.369967695716523 1
- roznica 0.369709856579070 1
- roznica 0.369454716377857 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 VAL 20 LYS 59
- 54 VAL 20 ARG 60
- 55 THR 23 ILE 25
- 56 ALA 26 ASN 28
- 57 LYS 27 THR 29
- 58 THR 30 PRO 32
- 59 ILE 31 THR 33
- 60 ILE 31 ILE 91
- 61 ILE 31 ASP 92
- 62 PRO 32 ASP 90
- 63 PRO 32 ILE 91
- 64 THR 33 PHE 89
- 65 THR 33 ASP 90
- 66 LYS 34 THR 88
- 67 LYS 34 PHE 89
- 68 HIS 35 VAL 87
- 69 HIS 35 THR 88
- 70 SER 36 GLU 86
- 71 SER 36 VAL 87
- 72 GLN 37 GLU 86
- 73 VAL 38 GLN 84
- 74 VAL 38 ASN 218
- 75 PHE 39 PRO 83
- 76 PHE 39 GLN 84
- 77 PHE 39 ASN 218
- 78 PHE 39 ARG 219
- 79 PHE 39 LEU 220
- 80 SER 40 ARG 80
- 81 SER 40 GLY 81
- 82 SER 40 MET 82
- 83 SER 40 PRO 83
- 84 SER 40 ARG 219
- 85 SER 40 LEU 220
- 86 THR 41 ARG 80
- 87 THR 41 LEU 220
- 88 THR 41 LEU 221
- 89 ALA 42 ARG 80
- 90 GLU 43 ASN 45
- 91 GLU 43 PRO 79
- 92 ASP 44 GLN 46
- 93 ASP 44 PRO 77
- 94 ASP 44 ALA 78
- 95 ASP 44 PRO 79
- 96 ASN 45 SER 47
- 97 ASN 45 PRO 77
- 98 GLN 46 ALA 48
- 99 SER 47 ASP 73
-100 SER 47 GLY 74
-101 ALA 48 ASN 71
-102 ALA 48 LEU 72
-103 ALA 48 ASP 73
-104 ALA 48 THR 223
-105 VAL 49 PHE 70
-106 VAL 49 ASN 71
-107 VAL 49 LEU 222
-108 VAL 49 THR 223
-109 SER 50 GLN 69
-110 SER 50 PHE 70
-111 SER 50 ASN 71
-112 ILE 51 GLY 68
-113 ILE 51 GLN 69
-114 ILE 51 PHE 70
-115 HIS 52 SER 66
-116 HIS 52 LEU 67
-117 HIS 52 GLY 68
-118 HIS 52 GLN 69
-119 VAL 53 LYS 65
-120 VAL 53 SER 66
-121 VAL 53 LEU 67
-122 LEU 54 ASN 64
-123 LEU 54 LYS 65
-124 LEU 54 SER 66
-125 GLN 55 ASN 64
-126 GLY 56 ARG 58
-127 GLU 57 LYS 59
-128 ARG 58 ARG 60
-129 LYS 59 ALA 61
-130 ARG 60 ALA 62
-131 ARG 60 ASP 63
-132 ALA 61 ASP 63
-133 ALA 62 ASN 64
-134 LYS 65 LEU 67
-135 SER 66 GLY 68
-136 ILE 75 PRO 77
-137 ALA 78 ARG 80
-138 PRO 79 GLY 81
-139 ARG 80 MET 82
-140 GLY 81 PRO 83
-141 ILE 85 ALA 101
-142 ILE 85 LYS 102
-143 GLU 86 SER 100
-144 GLU 86 ALA 101
-145 VAL 87 VAL 99
-146 VAL 87 SER 100
-147 THR 88 HIS 98
-148 THR 88 VAL 99
-149 PHE 89 LEU 97
-150 PHE 89 HIS 98
-151 ASP 90 ILE 96
-152 ASP 90 LEU 97
-153 ILE 91 ALA 93
-154 ILE 91 ASP 94
-155 ILE 91 GLY 95
-156 ILE 91 ILE 96
-157 ILE 91 LEU 97
-158 ASP 92 ASP 94
-159 ASP 92 GLY 95
-160 ALA 93 GLY 95
-161 ASP 94 ILE 96
-162 GLY 95 LYS 115
-163 ILE 96 THR 113
-164 ILE 96 ILE 114
-165 ILE 96 LYS 115
-166 LEU 97 ILE 112
-167 LEU 97 THR 113
-168 HIS 98 LYS 111
-169 HIS 98 ILE 112
-170 HIS 98 THR 113
-171 VAL 99 GLN 110
-172 VAL 99 LYS 111
-173 SER 100 GLU 109
-174 SER 100 GLN 110
-175 ALA 101 LYS 108
-176 ALA 101 GLU 109
-177 LYS 102 LYS 104
-178 LYS 102 SER 106
-179 LYS 102 GLY 107
-180 LYS 102 LYS 108
-181 ASP 103 ASN 105
-182 ASP 103 SER 106
-183 LYS 104 SER 106
-184 ASN 105 GLY 107
-185 ILE 114 ALA 116
-186 LYS 115 SER 117
-187 ALA 116 SER 118
-188 LEU 120 GLU 122
-189 LEU 120 ASP 123
-190 LEU 120 GLU 124
-191 ASN 121 ASP 123
-192 ASN 121 GLU 124
-193 ASN 121 ILE 125
-194 GLU 122 GLU 124
-195 GLU 122 ILE 125
-196 GLU 122 GLN 126
-197 ASP 123 ILE 125
-198 ASP 123 GLN 126
-199 ASP 123 LYS 127
-200 GLU 124 GLN 126
-201 GLU 124 LYS 127
-202 ILE 125 LYS 127
-203 ILE 125 MET 128
-204 GLN 126 MET 128
-205 GLN 126 VAL 129
-206 GLN 126 ARG 130
-207 LYS 127 VAL 129
-208 LYS 127 ARG 130
-209 LYS 127 ASP 131
-210 MET 128 ARG 130
-211 MET 128 ASP 131
-212 MET 128 ALA 132
-213 VAL 129 ASP 131
-214 VAL 129 ALA 132
-215 ARG 130 ALA 132
-216 ARG 130 GLU 133
-217 ASP 131 GLU 133
-218 ASP 131 ALA 134
-219 ASP 131 ASN 135
-220 ALA 132 ALA 134
-221 ALA 132 ASN 135
-222 GLU 133 ASN 135
-223 ALA 134 ALA 136
-224 ASN 135 GLU 137
-225 ASN 135 ALA 138
-226 ASN 135 ASP 139
-227 ALA 136 ALA 138
-228 ALA 136 ASP 139
-229 GLU 137 ASP 139
-230 GLU 137 ARG 140
-231 GLU 137 LYS 141
-232 ALA 138 ARG 140
-233 ALA 138 LYS 141
-234 ALA 138 PHE 142
-235 ASP 139 LYS 141
-236 ASP 139 PHE 142
-237 ASP 139 GLU 143
-238 ARG 140 PHE 142
-239 ARG 140 GLU 143
-240 ARG 140 GLU 144
-241 LYS 141 GLU 143
-242 LYS 141 GLU 144
-243 PHE 142 GLU 144
-244 PHE 142 LEU 145
-245 GLU 143 LEU 145
-246 GLU 143 VAL 146
-247 GLU 144 VAL 146
-248 GLU 144 GLN 147
-249 LEU 145 GLN 147
-250 LEU 145 THR 148
-251 LEU 145 ARG 149
-252 VAL 146 THR 148
-253 VAL 146 ARG 149
-254 VAL 146 ASN 150
-255 GLN 147 ARG 149
-256 GLN 147 ASN 150
-257 THR 148 ASN 150
-258 THR 148 GLN 151
-259 ARG 149 GLN 151
-260 ARG 149 GLY 152
-261 ASN 150 GLY 152
-262 ASN 150 ASP 153
-263 GLN 151 ASP 153
-264 GLN 151 HIS 154
-265 GLN 151 LEU 155
-266 GLY 152 HIS 154
-267 GLY 152 LEU 155
-268 GLY 152 LEU 156
-269 ASP 153 LEU 155
-270 ASP 153 LEU 156
-271 ASP 153 HIS 157
-272 HIS 154 LEU 156
-273 HIS 154 HIS 157
-274 HIS 154 SER 158
-275 LEU 155 HIS 157
-276 LEU 155 SER 158
-277 LEU 155 THR 159
-278 LEU 156 SER 158
-279 LEU 156 THR 159
-280 HIS 157 THR 159
-281 HIS 157 ARG 160
-282 SER 158 ARG 160
-283 SER 158 LYS 161
-284 SER 158 GLN 162
-285 THR 159 LYS 161
-286 THR 159 GLN 162
-287 ARG 160 GLN 162
-288 ARG 160 VAL 163
-289 LYS 161 VAL 163
-290 LYS 161 GLU 164
-291 GLN 162 GLU 164
-292 GLN 162 GLU 165
-293 VAL 163 GLU 165
-294 VAL 163 ALA 166
-295 GLU 164 ALA 166
-296 GLU 165 GLY 167
-297 ALA 166 ASP 168
-298 ALA 166 LYS 169
-299 GLY 167 LYS 169
-300 ASP 168 LEU 170
-301 LEU 170 ALA 172
-302 LEU 170 ASP 173
-303 LEU 170 ASP 174
-304 PRO 171 ASP 173
-305 PRO 171 ASP 174
-306 PRO 171 LYS 175
-307 ALA 172 ASP 174
-308 ALA 172 LYS 175
-309 ASP 173 LYS 175
-310 ASP 173 THR 176
-311 ASP 174 THR 176
-312 ASP 174 ALA 177
-313 LYS 175 ALA 177
-314 LYS 175 ILE 178
-315 THR 176 ILE 178
-316 THR 176 GLU 179
-317 ALA 177 GLU 179
-318 ALA 177 SER 180
-319 ALA 177 ALA 181
-320 ILE 178 SER 180
-321 ILE 178 ALA 181
-322 ILE 178 LEU 182
-323 GLU 179 ALA 181
-324 GLU 179 LEU 182
-325 SER 180 LEU 182
-326 SER 180 THR 183
-327 ALA 181 THR 183
-328 ALA 181 ALA 184
-329 ALA 181 LEU 185
-330 LEU 182 ALA 184
-331 LEU 182 LEU 185
-332 THR 183 LEU 185
-333 THR 183 GLU 186
-334 THR 183 THR 187
-335 ALA 184 GLU 186
-336 ALA 184 THR 187
-337 ALA 184 ALA 188
-338 LEU 185 THR 187
-339 LEU 185 ALA 188
-340 GLU 186 ALA 188
-341 GLU 186 LEU 189
-342 THR 187 LEU 189
-343 THR 187 LYS 190
-344 ALA 188 LYS 190
-345 LEU 189 GLY 191
-346 GLY 191 ASP 193
-347 GLU 192 LYS 194
-348 ASP 193 ALA 195
-349 ASP 193 ALA 196
-350 LYS 194 ALA 196
-351 LYS 194 ILE 197
-352 LYS 194 GLU 198
-353 ALA 195 ILE 197
-354 ALA 195 GLU 198
-355 ALA 195 ALA 199
-356 ALA 196 GLU 198
-357 ALA 196 ALA 199
-358 ALA 196 LYS 200
-359 ILE 197 ALA 199
-360 ILE 197 LYS 200
-361 ILE 197 MET 201
-362 GLU 198 LYS 200
-363 GLU 198 MET 201
-364 ALA 199 MET 201
-365 ALA 199 GLN 202
-366 LYS 200 GLN 202
-367 LYS 200 GLU 203
-368 MET 201 GLU 203
-369 MET 201 LEU 204
-370 MET 201 ALA 205
-371 GLN 202 LEU 204
-372 GLN 202 ALA 205
-373 GLN 202 GLN 206
-374 GLU 203 ALA 205
-375 GLU 203 GLN 206
-376 LEU 204 GLN 206
-377 LEU 204 VAL 207
-378 ALA 205 VAL 207
-379 GLN 206 SER 208
-380 VAL 207 GLN 209
-381 SER 208 LYS 210
-382 SER 208 LEU 211
-383 GLN 209 LEU 211
-384 GLN 209 MET 212
-385 LYS 210 MET 212
-386 LYS 210 GLU 213
-387 LYS 210 ILE 214
-388 LEU 211 GLU 213
-389 LEU 211 ILE 214
-390 LEU 211 ALA 215
-391 MET 212 ILE 214
-392 MET 212 ALA 215
-393 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -212.368142969578
- VDW energy between peptide-group centers: -391.639110068297
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.39116
- 2 VAL 7 ASN 28 -0.51815
- 3 VAL 7 THR 29 -0.51461
- 4 PRO 9 LYS 27 -0.38231
- 5 LEU 10 ALA 26 -0.41426
- 6 LEU 10 GLN 55 -0.49598
- 7 LEU 10 GLY 56 -0.30458
- 8 SER 11 ILE 25 -0.65996
- 9 SER 11 GLN 55 -0.91560
- 10 LEU 12 THR 23 -0.47402
- 11 LEU 12 LEU 24 -0.37517
- 12 LEU 12 LEU 54 -0.71172
- 13 GLY 13 MET 21 -0.36622
- 14 GLY 13 THR 22 -0.46842
- 15 GLY 13 VAL 53 -0.57086
- 16 ILE 14 MET 21 -0.43235
- 17 GLU 15 GLY 19 -0.38434
- 18 GLU 15 VAL 20 -0.84252
- 19 THR 16 GLY 18 -0.99684
- 20 GLY 19 ARG 60 -0.61320
- 21 VAL 20 LYS 59 -0.41447
- 22 VAL 20 ARG 60 -0.53876
- 23 PRO 32 ILE 91 -0.35683
- 24 THR 33 ASP 90 -0.50004
- 25 LYS 34 THR 88 -0.30143
- 26 LYS 34 PHE 89 -0.49711
- 27 HIS 35 THR 88 -0.46122
- 28 SER 36 VAL 87 -0.36436
- 29 PHE 39 ARG 219 -0.65581
- 30 SER 40 LEU 220 -0.37996
- 31 THR 41 LEU 220 -0.34728
- 32 GLU 43 ASN 45 -0.82896
- 33 GLU 43 PRO 79 -0.48653
- 34 SER 47 ASP 73 -0.34462
- 35 SER 47 GLY 74 -0.33816
- 36 ALA 48 LEU 72 -0.49278
- 37 VAL 49 THR 223 -0.76183
- 38 SER 50 PHE 70 -0.86585
- 39 ILE 51 GLN 69 -1.00058
- 40 HIS 52 GLY 68 -0.54321
- 41 VAL 53 SER 66 -0.75925
- 42 LEU 54 ASN 64 -0.32527
- 43 LEU 54 LYS 65 -0.51992
- 44 GLN 55 ASN 64 -0.31001
- 45 ARG 60 ALA 62 -0.91469
- 46 ALA 61 ASP 63 -1.00785
- 47 ILE 85 ALA 101 -0.36335
- 48 GLU 86 ALA 101 -0.33365
- 49 PHE 89 HIS 98 -0.39235
- 50 ASP 90 LEU 97 -0.58886
- 51 ILE 91 GLY 95 -0.43627
- 52 ILE 91 ILE 96 -0.46240
- 53 ASP 92 ASP 94 -0.82339
- 54 GLY 95 LYS 115 -0.33012
- 55 ILE 96 ILE 114 -0.36452
- 56 LEU 97 THR 113 -0.60341
- 57 HIS 98 ILE 112 -0.64081
- 58 VAL 99 LYS 111 -0.52792
- 59 SER 100 GLU 109 -0.33740
- 60 SER 100 GLN 110 -0.55549
- 61 LYS 102 GLY 107 -0.41271
- 62 ASP 103 ASN 105 -0.78184
- 63 LYS 115 SER 117 -0.87988
- 64 LEU 120 GLU 124 -0.45402
- 65 ASN 121 ASP 123 -1.02171
- 66 ASN 121 GLU 124 -0.59432
- 67 GLU 122 GLU 124 -1.42285
- 68 GLU 122 ILE 125 -0.62725
- 69 ASP 123 ILE 125 -1.26822
- 70 ASP 123 GLN 126 -0.60679
- 71 GLU 124 GLN 126 -1.61362
- 72 GLU 124 LYS 127 -0.66601
- 73 ILE 125 LYS 127 -1.28490
- 74 ILE 125 MET 128 -0.35413
- 75 GLN 126 MET 128 -1.08278
- 76 GLN 126 VAL 129 -0.58347
- 77 LYS 127 VAL 129 -1.50390
- 78 LYS 127 ARG 130 -0.50812
- 79 MET 128 ARG 130 -0.82125
- 80 MET 128 ASP 131 -0.46100
- 81 VAL 129 ASP 131 -1.11767
- 82 VAL 129 ALA 132 -0.31533
- 83 ARG 130 ALA 132 -0.61203
- 84 ARG 130 GLU 133 -0.30307
- 85 ASP 131 GLU 133 -1.37190
- 86 ASP 131 ALA 134 -0.43739
- 87 ALA 132 ALA 134 -0.88147
- 88 ALA 132 ASN 135 -0.50804
- 89 GLU 133 ASN 135 -1.25542
- 90 ASN 135 GLU 137 -1.38350
- 91 ASN 135 ALA 138 -0.55056
- 92 ALA 136 ALA 138 -1.02401
- 93 ALA 136 ASP 139 -0.46530
- 94 GLU 137 ASP 139 -1.40495
- 95 GLU 137 ARG 140 -0.49456
- 96 ALA 138 ARG 140 -1.12959
- 97 ALA 138 LYS 141 -0.59835
- 98 ASP 139 LYS 141 -1.34168
- 99 ASP 139 PHE 142 -0.48819
-100 ARG 140 PHE 142 -0.86779
-101 ARG 140 GLU 143 -0.55248
-102 LYS 141 GLU 143 -1.57430
-103 LYS 141 GLU 144 -0.41460
-104 PHE 142 GLU 144 -0.81370
-105 PHE 142 LEU 145 -0.34818
-106 GLU 143 LEU 145 -1.43260
-107 GLU 143 VAL 146 -0.40099
-108 GLU 144 VAL 146 -0.75890
-109 GLU 144 GLN 147 -0.36888
-110 LEU 145 GLN 147 -1.12651
-111 LEU 145 THR 148 -0.42318
-112 VAL 146 THR 148 -0.76875
-113 VAL 146 ARG 149 -0.45980
-114 GLN 147 ARG 149 -1.16224
-115 GLN 147 ASN 150 -0.39675
-116 THR 148 ASN 150 -0.82252
-117 ARG 149 GLN 151 -1.30050
-118 ARG 149 GLY 152 -0.44641
-119 ASN 150 GLY 152 -1.02141
-120 ASN 150 ASP 153 -0.36461
-121 GLN 151 ASP 153 -1.12947
-122 GLN 151 HIS 154 -0.57727
-123 GLY 152 HIS 154 -1.67854
-124 GLY 152 LEU 155 -0.80965
-125 ASP 153 LEU 155 -1.37737
-126 ASP 153 LEU 156 -0.66034
-127 HIS 154 LEU 156 -1.21479
-128 HIS 154 HIS 157 -0.63072
-129 LEU 155 HIS 157 -1.09502
-130 LEU 155 SER 158 -0.51252
-131 LEU 156 SER 158 -0.91251
-132 LEU 156 THR 159 -0.47278
-133 HIS 157 THR 159 -0.91287
-134 SER 158 ARG 160 -0.57779
-135 SER 158 LYS 161 -0.40613
-136 THR 159 LYS 161 -1.34961
-137 THR 159 GLN 162 -0.36673
-138 ARG 160 GLN 162 -0.57921
-139 LYS 161 VAL 163 -1.20634
-140 LYS 161 GLU 164 -0.48718
-141 GLN 162 GLU 164 -1.03340
-142 GLN 162 GLU 165 -0.42249
-143 VAL 163 GLU 165 -1.31631
-144 VAL 163 ALA 166 -0.44243
-145 GLU 164 ALA 166 -1.12190
-146 ALA 166 ASP 168 -0.87725
-147 ALA 166 LYS 169 -0.42549
-148 GLY 167 LYS 169 -0.65931
-149 PRO 171 ASP 173 -1.30182
-150 PRO 171 ASP 174 -0.68989
-151 ALA 172 ASP 174 -1.39463
-152 ALA 172 LYS 175 -0.50652
-153 ASP 173 LYS 175 -0.89063
-154 ASP 174 THR 176 -0.80968
-155 ASP 174 ALA 177 -0.33952
-156 LYS 175 ALA 177 -0.94713
-157 LYS 175 ILE 178 -0.41947
-158 THR 176 ILE 178 -0.96233
-159 THR 176 GLU 179 -0.37117
-160 ALA 177 GLU 179 -0.97837
-161 ALA 177 SER 180 -0.48156
-162 ILE 178 SER 180 -1.32251
-163 ILE 178 ALA 181 -0.59722
-164 GLU 179 ALA 181 -1.16942
-165 GLU 179 LEU 182 -0.46212
-166 SER 180 LEU 182 -1.03690
-167 SER 180 THR 183 -0.43258
-168 ALA 181 THR 183 -1.09472
-169 ALA 181 ALA 184 -0.50236
-170 LEU 182 ALA 184 -1.17261
-171 LEU 182 LEU 185 -0.51598
-172 THR 183 LEU 185 -1.17009
-173 THR 183 GLU 186 -0.47121
-174 ALA 184 GLU 186 -1.20777
-175 ALA 184 THR 187 -0.67163
-176 LEU 185 THR 187 -1.49160
-177 LEU 185 ALA 188 -0.64208
-178 GLU 186 ALA 188 -1.18248
-179 GLU 186 LEU 189 -0.37539
-180 THR 187 LEU 189 -1.04031
-181 ALA 188 LYS 190 -0.64893
-182 ASP 193 ALA 195 -0.98487
-183 ASP 193 ALA 196 -0.39394
-184 LYS 194 ALA 196 -1.22155
-185 LYS 194 ILE 197 -0.60652
-186 ALA 195 ILE 197 -1.28489
-187 ALA 195 GLU 198 -0.82584
-188 ALA 196 GLU 198 -1.49617
-189 ALA 196 ALA 199 -0.57725
-190 ILE 197 ALA 199 -1.01320
-191 ILE 197 LYS 200 -0.53981
-192 GLU 198 LYS 200 -1.25102
-193 GLU 198 MET 201 -0.39624
-194 ALA 199 MET 201 -0.84164
-195 ALA 199 GLN 202 -0.38067
-196 LYS 200 GLN 202 -1.44017
-197 LYS 200 GLU 203 -0.52298
-198 MET 201 GLU 203 -1.22558
-199 MET 201 LEU 204 -0.59619
-200 GLN 202 LEU 204 -1.68815
-201 GLN 202 ALA 205 -0.86157
-202 GLU 203 ALA 205 -1.46754
-203 GLU 203 GLN 206 -0.38401
-204 LEU 204 GLN 206 -0.89459
-205 LEU 204 VAL 207 -0.31899
-206 ALA 205 VAL 207 -0.58184
-207 SER 208 LYS 210 -1.06550
-208 SER 208 LEU 211 -0.48377
-209 GLN 209 LEU 211 -1.02302
-210 GLN 209 MET 212 -0.41896
-211 LYS 210 MET 212 -1.17484
-212 LYS 210 GLU 213 -0.51038
-213 LEU 211 GLU 213 -1.33111
-214 LEU 211 ILE 214 -0.82991
-215 MET 212 ILE 214 -1.50913
-216 MET 212 ALA 215 -0.61001
-217 GLU 213 ALA 215 -0.94288
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.39116
- 2 VAL 7 ASN 28 -0.51815
- 3 PRO 9 LYS 27 -0.38231
- 4 LEU 10 ALA 26 -0.41426
- 5 LEU 10 GLY 56 -0.30458
- 6 SER 11 ILE 25 -0.65996
- 7 SER 11 GLN 55 -0.91560
- 8 LEU 12 THR 23 -0.47402
- 9 LEU 12 LEU 54 -0.71172
- 10 GLY 13 THR 22 -0.46842
- 11 GLY 13 VAL 53 -0.57086
- 12 ILE 14 MET 21 -0.43235
- 13 GLU 15 VAL 20 -0.84252
- 14 THR 16 GLY 18 -0.99684
- 15 GLY 19 ARG 60 -0.61320
- 16 VAL 20 LYS 59 -0.41447
- 17 PRO 32 ILE 91 -0.35683
- 18 THR 33 ASP 90 -0.50004
- 19 LYS 34 PHE 89 -0.49711
- 20 HIS 35 THR 88 -0.46122
- 21 SER 36 VAL 87 -0.36436
- 22 PHE 39 ARG 219 -0.65581
- 23 SER 40 LEU 220 -0.37996
- 24 GLU 43 ASN 45 -0.82896
- 25 GLU 43 PRO 79 -0.48653
- 26 SER 47 ASP 73 -0.34462
- 27 ALA 48 LEU 72 -0.49278
- 28 VAL 49 THR 223 -0.76183
- 29 SER 50 PHE 70 -0.86585
- 30 ILE 51 GLN 69 -1.00058
- 31 HIS 52 GLY 68 -0.54321
- 32 VAL 53 SER 66 -0.75925
- 33 LEU 54 LYS 65 -0.51992
- 34 GLN 55 ASN 64 -0.31001
- 35 ARG 60 ALA 62 -0.91469
- 36 ALA 61 ASP 63 -1.00785
- 37 ILE 85 ALA 101 -0.36335
- 38 PHE 89 HIS 98 -0.39235
- 39 ASP 90 LEU 97 -0.58886
- 40 ILE 91 ILE 96 -0.46240
- 41 ASP 92 ASP 94 -0.82339
- 42 GLY 95 LYS 115 -0.33012
- 43 ILE 96 ILE 114 -0.36452
- 44 LEU 97 THR 113 -0.60341
- 45 HIS 98 ILE 112 -0.64081
- 46 VAL 99 LYS 111 -0.52792
- 47 SER 100 GLN 110 -0.55549
- 48 LYS 102 GLY 107 -0.41271
- 49 ASP 103 ASN 105 -0.78184
- 50 LYS 115 SER 117 -0.87988
- 51 LEU 120 GLU 124 -0.45402
- 52 ASN 121 ASP 123 -1.02171
- 53 ASN 121 GLU 124 -0.59432
- 54 GLU 122 GLU 124 -1.42285
- 55 GLU 122 ILE 125 -0.62725
- 56 ASP 123 ILE 125 -1.26822
- 57 ASP 123 GLN 126 -0.60679
- 58 GLU 124 GLN 126 -1.61362
- 59 GLU 124 LYS 127 -0.66601
- 60 ILE 125 LYS 127 -1.28490
- 61 ILE 125 MET 128 -0.35413
- 62 GLN 126 MET 128 -1.08278
- 63 GLN 126 VAL 129 -0.58347
- 64 LYS 127 VAL 129 -1.50390
- 65 LYS 127 ARG 130 -0.50812
- 66 MET 128 ARG 130 -0.82125
- 67 MET 128 ASP 131 -0.46100
- 68 VAL 129 ASP 131 -1.11767
- 69 VAL 129 ALA 132 -0.31533
- 70 ARG 130 ALA 132 -0.61203
- 71 ARG 130 GLU 133 -0.30307
- 72 ASP 131 GLU 133 -1.37190
- 73 ASP 131 ALA 134 -0.43739
- 74 ALA 132 ALA 134 -0.88147
- 75 ALA 132 ASN 135 -0.50804
- 76 GLU 133 ASN 135 -1.25542
- 77 ASN 135 GLU 137 -1.38350
- 78 ASN 135 ALA 138 -0.55056
- 79 ALA 136 ALA 138 -1.02401
- 80 ALA 136 ASP 139 -0.46530
- 81 GLU 137 ASP 139 -1.40495
- 82 GLU 137 ARG 140 -0.49456
- 83 ALA 138 ARG 140 -1.12959
- 84 ALA 138 LYS 141 -0.59835
- 85 ASP 139 LYS 141 -1.34168
- 86 ASP 139 PHE 142 -0.48819
- 87 ARG 140 PHE 142 -0.86779
- 88 ARG 140 GLU 143 -0.55248
- 89 LYS 141 GLU 143 -1.57430
- 90 LYS 141 GLU 144 -0.41460
- 91 PHE 142 GLU 144 -0.81370
- 92 PHE 142 LEU 145 -0.34818
- 93 GLU 143 LEU 145 -1.43260
- 94 GLU 143 VAL 146 -0.40099
- 95 GLU 144 VAL 146 -0.75890
- 96 GLU 144 GLN 147 -0.36888
- 97 LEU 145 GLN 147 -1.12651
- 98 LEU 145 THR 148 -0.42318
- 99 VAL 146 THR 148 -0.76875
-100 VAL 146 ARG 149 -0.45980
-101 GLN 147 ARG 149 -1.16224
-102 GLN 147 ASN 150 -0.39675
-103 THR 148 ASN 150 -0.82252
-104 ARG 149 GLN 151 -1.30050
-105 ARG 149 GLY 152 -0.44641
-106 ASN 150 GLY 152 -1.02141
-107 ASN 150 ASP 153 -0.36461
-108 GLN 151 ASP 153 -1.12947
-109 GLN 151 HIS 154 -0.57727
-110 GLY 152 HIS 154 -1.67854
-111 GLY 152 LEU 155 -0.80965
-112 ASP 153 LEU 155 -1.37737
-113 ASP 153 LEU 156 -0.66034
-114 HIS 154 LEU 156 -1.21479
-115 HIS 154 HIS 157 -0.63072
-116 LEU 155 HIS 157 -1.09502
-117 LEU 155 SER 158 -0.51252
-118 LEU 156 SER 158 -0.91251
-119 LEU 156 THR 159 -0.47278
-120 HIS 157 THR 159 -0.91287
-121 SER 158 ARG 160 -0.57779
-122 SER 158 LYS 161 -0.40613
-123 THR 159 LYS 161 -1.34961
-124 THR 159 GLN 162 -0.36673
-125 ARG 160 GLN 162 -0.57921
-126 LYS 161 VAL 163 -1.20634
-127 LYS 161 GLU 164 -0.48718
-128 GLN 162 GLU 164 -1.03340
-129 GLN 162 GLU 165 -0.42249
-130 VAL 163 GLU 165 -1.31631
-131 VAL 163 ALA 166 -0.44243
-132 GLU 164 ALA 166 -1.12190
-133 ALA 166 ASP 168 -0.87725
-134 ALA 166 LYS 169 -0.42549
-135 GLY 167 LYS 169 -0.65931
-136 PRO 171 ASP 173 -1.30182
-137 PRO 171 ASP 174 -0.68989
-138 ALA 172 ASP 174 -1.39463
-139 ALA 172 LYS 175 -0.50652
-140 ASP 173 LYS 175 -0.89063
-141 ASP 174 THR 176 -0.80968
-142 ASP 174 ALA 177 -0.33952
-143 LYS 175 ALA 177 -0.94713
-144 LYS 175 ILE 178 -0.41947
-145 THR 176 ILE 178 -0.96233
-146 THR 176 GLU 179 -0.37117
-147 ALA 177 GLU 179 -0.97837
-148 ALA 177 SER 180 -0.48156
-149 ILE 178 SER 180 -1.32251
-150 ILE 178 ALA 181 -0.59722
-151 GLU 179 ALA 181 -1.16942
-152 GLU 179 LEU 182 -0.46212
-153 SER 180 LEU 182 -1.03690
-154 SER 180 THR 183 -0.43258
-155 ALA 181 THR 183 -1.09472
-156 ALA 181 ALA 184 -0.50236
-157 LEU 182 ALA 184 -1.17261
-158 LEU 182 LEU 185 -0.51598
-159 THR 183 LEU 185 -1.17009
-160 THR 183 GLU 186 -0.47121
-161 ALA 184 GLU 186 -1.20777
-162 ALA 184 THR 187 -0.67163
-163 LEU 185 THR 187 -1.49160
-164 LEU 185 ALA 188 -0.64208
-165 GLU 186 ALA 188 -1.18248
-166 GLU 186 LEU 189 -0.37539
-167 THR 187 LEU 189 -1.04031
-168 ALA 188 LYS 190 -0.64893
-169 ASP 193 ALA 195 -0.98487
-170 ASP 193 ALA 196 -0.39394
-171 LYS 194 ALA 196 -1.22155
-172 LYS 194 ILE 197 -0.60652
-173 ALA 195 ILE 197 -1.28489
-174 ALA 195 GLU 198 -0.82584
-175 ALA 196 GLU 198 -1.49617
-176 ALA 196 ALA 199 -0.57725
-177 ILE 197 ALA 199 -1.01320
-178 ILE 197 LYS 200 -0.53981
-179 GLU 198 LYS 200 -1.25102
-180 GLU 198 MET 201 -0.39624
-181 ALA 199 MET 201 -0.84164
-182 ALA 199 GLN 202 -0.38067
-183 LYS 200 GLN 202 -1.44017
-184 LYS 200 GLU 203 -0.52298
-185 MET 201 GLU 203 -1.22558
-186 MET 201 LEU 204 -0.59619
-187 GLN 202 LEU 204 -1.68815
-188 GLN 202 ALA 205 -0.86157
-189 GLU 203 ALA 205 -1.46754
-190 GLU 203 GLN 206 -0.38401
-191 LEU 204 GLN 206 -0.89459
-192 LEU 204 VAL 207 -0.31899
-193 ALA 205 VAL 207 -0.58184
-194 SER 208 LYS 210 -1.06550
-195 SER 208 LEU 211 -0.48377
-196 GLN 209 LEU 211 -1.02302
-197 GLN 209 MET 212 -0.41896
-198 LYS 210 MET 212 -1.17484
-199 LYS 210 GLU 213 -0.51038
-200 LEU 211 GLU 213 -1.33111
-201 LEU 211 ILE 214 -0.82991
-202 MET 212 ILE 214 -1.50913
-203 MET 212 ALA 215 -0.61001
-204 GLU 213 ALA 215 -0.94288
-Helix 1 121 135
-Helix 2 136 151
-Helix 3 152 160
-Helix 4 173 190
-Helix 5 193 208
-Helix 6 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 88 91 98 95
-antiparallel beta 8 94 100 115 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 89 92 99 96
- beta 95 101 116 110
- helix 122 136
- helix 137 152
- helix 153 161
- helix 174 191
- helix 194 209
- helix 210 216
- roznica 0.369202391897577 1
- roznica 0.368953137163536 1
- roznica 0.368707133284114 1
- roznica 0.368464557829324 1
- roznica 0.368225584300438 1
- roznica 0.367990381596693 1
- roznica 0.367759113502535 1
- roznica 0.367531938205762 1
- roznica 0.367309007850386 1
- roznica 0.367090468154404 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 VAL 20 LYS 59
- 54 VAL 20 ARG 60
- 55 THR 23 ILE 25
- 56 ALA 26 ASN 28
- 57 LYS 27 THR 29
- 58 THR 30 PRO 32
- 59 ILE 31 THR 33
- 60 ILE 31 ILE 91
- 61 ILE 31 ASP 92
- 62 PRO 32 ASP 90
- 63 PRO 32 ILE 91
- 64 THR 33 PHE 89
- 65 THR 33 ASP 90
- 66 LYS 34 THR 88
- 67 LYS 34 PHE 89
- 68 HIS 35 VAL 87
- 69 HIS 35 THR 88
- 70 SER 36 GLU 86
- 71 SER 36 VAL 87
- 72 GLN 37 GLU 86
- 73 VAL 38 GLN 84
- 74 VAL 38 ASN 218
- 75 PHE 39 PRO 83
- 76 PHE 39 GLN 84
- 77 PHE 39 ASN 218
- 78 PHE 39 ARG 219
- 79 PHE 39 LEU 220
- 80 SER 40 ARG 80
- 81 SER 40 GLY 81
- 82 SER 40 MET 82
- 83 SER 40 PRO 83
- 84 SER 40 ARG 219
- 85 SER 40 LEU 220
- 86 THR 41 ARG 80
- 87 THR 41 LEU 220
- 88 THR 41 LEU 221
- 89 ALA 42 ARG 80
- 90 GLU 43 ASN 45
- 91 GLU 43 PRO 79
- 92 ASP 44 GLN 46
- 93 ASP 44 PRO 77
- 94 ASP 44 ALA 78
- 95 ASP 44 PRO 79
- 96 ASN 45 SER 47
- 97 ASN 45 PRO 77
- 98 GLN 46 ALA 48
- 99 SER 47 ASP 73
-100 SER 47 GLY 74
-101 ALA 48 ASN 71
-102 ALA 48 LEU 72
-103 ALA 48 ASP 73
-104 ALA 48 THR 223
-105 VAL 49 PHE 70
-106 VAL 49 ASN 71
-107 VAL 49 LEU 222
-108 VAL 49 THR 223
-109 SER 50 GLN 69
-110 SER 50 PHE 70
-111 SER 50 ASN 71
-112 ILE 51 GLY 68
-113 ILE 51 GLN 69
-114 ILE 51 PHE 70
-115 HIS 52 SER 66
-116 HIS 52 LEU 67
-117 HIS 52 GLY 68
-118 HIS 52 GLN 69
-119 VAL 53 LYS 65
-120 VAL 53 SER 66
-121 VAL 53 LEU 67
-122 LEU 54 ASN 64
-123 LEU 54 LYS 65
-124 LEU 54 SER 66
-125 GLN 55 ASN 64
-126 GLY 56 ARG 58
-127 GLU 57 LYS 59
-128 ARG 58 ARG 60
-129 LYS 59 ALA 61
-130 ARG 60 ALA 62
-131 ARG 60 ASP 63
-132 ALA 61 ASP 63
-133 ALA 62 ASN 64
-134 LYS 65 LEU 67
-135 SER 66 GLY 68
-136 ILE 75 PRO 77
-137 ALA 78 ARG 80
-138 PRO 79 GLY 81
-139 ARG 80 MET 82
-140 GLY 81 PRO 83
-141 ILE 85 ALA 101
-142 ILE 85 LYS 102
-143 GLU 86 SER 100
-144 GLU 86 ALA 101
-145 VAL 87 VAL 99
-146 VAL 87 SER 100
-147 THR 88 HIS 98
-148 THR 88 VAL 99
-149 PHE 89 LEU 97
-150 PHE 89 HIS 98
-151 ASP 90 ILE 96
-152 ASP 90 LEU 97
-153 ILE 91 ALA 93
-154 ILE 91 ASP 94
-155 ILE 91 GLY 95
-156 ILE 91 ILE 96
-157 ILE 91 LEU 97
-158 ASP 92 ASP 94
-159 ASP 92 GLY 95
-160 ALA 93 GLY 95
-161 ASP 94 ILE 96
-162 GLY 95 LYS 115
-163 ILE 96 THR 113
-164 ILE 96 ILE 114
-165 ILE 96 LYS 115
-166 LEU 97 ILE 112
-167 LEU 97 THR 113
-168 HIS 98 LYS 111
-169 HIS 98 ILE 112
-170 HIS 98 THR 113
-171 VAL 99 GLN 110
-172 VAL 99 LYS 111
-173 SER 100 GLU 109
-174 SER 100 GLN 110
-175 ALA 101 LYS 108
-176 ALA 101 GLU 109
-177 LYS 102 LYS 104
-178 LYS 102 SER 106
-179 LYS 102 GLY 107
-180 LYS 102 LYS 108
-181 ASP 103 ASN 105
-182 ASP 103 SER 106
-183 LYS 104 SER 106
-184 ASN 105 GLY 107
-185 ILE 114 ALA 116
-186 LYS 115 SER 117
-187 ALA 116 SER 118
-188 LEU 120 GLU 122
-189 LEU 120 ASP 123
-190 LEU 120 GLU 124
-191 ASN 121 ASP 123
-192 ASN 121 GLU 124
-193 ASN 121 ILE 125
-194 GLU 122 GLU 124
-195 GLU 122 ILE 125
-196 GLU 122 GLN 126
-197 ASP 123 ILE 125
-198 ASP 123 GLN 126
-199 ASP 123 LYS 127
-200 GLU 124 GLN 126
-201 GLU 124 LYS 127
-202 ILE 125 LYS 127
-203 ILE 125 MET 128
-204 GLN 126 MET 128
-205 GLN 126 VAL 129
-206 GLN 126 ARG 130
-207 LYS 127 VAL 129
-208 LYS 127 ARG 130
-209 LYS 127 ASP 131
-210 MET 128 ARG 130
-211 MET 128 ASP 131
-212 MET 128 ALA 132
-213 VAL 129 ASP 131
-214 VAL 129 ALA 132
-215 ARG 130 ALA 132
-216 ARG 130 GLU 133
-217 ASP 131 GLU 133
-218 ASP 131 ALA 134
-219 ASP 131 ASN 135
-220 ALA 132 ALA 134
-221 ALA 132 ASN 135
-222 GLU 133 ASN 135
-223 ALA 134 ALA 136
-224 ASN 135 GLU 137
-225 ASN 135 ALA 138
-226 ASN 135 ASP 139
-227 ALA 136 ALA 138
-228 ALA 136 ASP 139
-229 GLU 137 ASP 139
-230 GLU 137 ARG 140
-231 GLU 137 LYS 141
-232 ALA 138 ARG 140
-233 ALA 138 LYS 141
-234 ALA 138 PHE 142
-235 ASP 139 LYS 141
-236 ASP 139 PHE 142
-237 ASP 139 GLU 143
-238 ARG 140 PHE 142
-239 ARG 140 GLU 143
-240 LYS 141 GLU 143
-241 LYS 141 GLU 144
-242 PHE 142 GLU 144
-243 PHE 142 LEU 145
-244 GLU 143 LEU 145
-245 GLU 143 VAL 146
-246 GLU 144 VAL 146
-247 GLU 144 GLN 147
-248 LEU 145 GLN 147
-249 LEU 145 THR 148
-250 LEU 145 ARG 149
-251 VAL 146 THR 148
-252 VAL 146 ARG 149
-253 VAL 146 ASN 150
-254 GLN 147 ARG 149
-255 GLN 147 ASN 150
-256 THR 148 ASN 150
-257 THR 148 GLN 151
-258 ARG 149 GLN 151
-259 ARG 149 GLY 152
-260 ASN 150 GLY 152
-261 ASN 150 ASP 153
-262 GLN 151 ASP 153
-263 GLN 151 HIS 154
-264 GLN 151 LEU 155
-265 GLY 152 HIS 154
-266 GLY 152 LEU 155
-267 GLY 152 LEU 156
-268 ASP 153 LEU 155
-269 ASP 153 LEU 156
-270 ASP 153 HIS 157
-271 HIS 154 LEU 156
-272 HIS 154 HIS 157
-273 HIS 154 SER 158
-274 LEU 155 HIS 157
-275 LEU 155 SER 158
-276 LEU 155 THR 159
-277 LEU 156 SER 158
-278 LEU 156 THR 159
-279 HIS 157 THR 159
-280 HIS 157 ARG 160
-281 SER 158 ARG 160
-282 SER 158 LYS 161
-283 SER 158 GLN 162
-284 THR 159 LYS 161
-285 THR 159 GLN 162
-286 ARG 160 GLN 162
-287 ARG 160 VAL 163
-288 LYS 161 VAL 163
-289 LYS 161 GLU 164
-290 GLN 162 GLU 164
-291 GLN 162 GLU 165
-292 VAL 163 GLU 165
-293 VAL 163 ALA 166
-294 GLU 164 ALA 166
-295 GLU 165 GLY 167
-296 ALA 166 ASP 168
-297 ALA 166 LYS 169
-298 GLY 167 LYS 169
-299 ASP 168 LEU 170
-300 LEU 170 ALA 172
-301 LEU 170 ASP 173
-302 LEU 170 ASP 174
-303 PRO 171 ASP 173
-304 PRO 171 ASP 174
-305 PRO 171 LYS 175
-306 ALA 172 ASP 174
-307 ALA 172 LYS 175
-308 ASP 173 LYS 175
-309 ASP 173 THR 176
-310 ASP 174 THR 176
-311 ASP 174 ALA 177
-312 LYS 175 ALA 177
-313 LYS 175 ILE 178
-314 THR 176 ILE 178
-315 THR 176 GLU 179
-316 ALA 177 GLU 179
-317 ALA 177 SER 180
-318 ALA 177 ALA 181
-319 ILE 178 SER 180
-320 ILE 178 ALA 181
-321 ILE 178 LEU 182
-322 GLU 179 ALA 181
-323 GLU 179 LEU 182
-324 SER 180 LEU 182
-325 SER 180 THR 183
-326 ALA 181 THR 183
-327 ALA 181 ALA 184
-328 ALA 181 LEU 185
-329 LEU 182 ALA 184
-330 LEU 182 LEU 185
-331 THR 183 LEU 185
-332 THR 183 GLU 186
-333 THR 183 THR 187
-334 ALA 184 GLU 186
-335 ALA 184 THR 187
-336 ALA 184 ALA 188
-337 LEU 185 THR 187
-338 LEU 185 ALA 188
-339 GLU 186 ALA 188
-340 GLU 186 LEU 189
-341 THR 187 LEU 189
-342 THR 187 LYS 190
-343 ALA 188 LYS 190
-344 LEU 189 GLY 191
-345 GLY 191 ASP 193
-346 GLU 192 LYS 194
-347 ASP 193 ALA 195
-348 ASP 193 ALA 196
-349 LYS 194 ALA 196
-350 LYS 194 ILE 197
-351 LYS 194 GLU 198
-352 ALA 195 ILE 197
-353 ALA 195 GLU 198
-354 ALA 195 ALA 199
-355 ALA 196 GLU 198
-356 ALA 196 ALA 199
-357 ALA 196 LYS 200
-358 ILE 197 ALA 199
-359 ILE 197 LYS 200
-360 ILE 197 MET 201
-361 GLU 198 LYS 200
-362 GLU 198 MET 201
-363 ALA 199 MET 201
-364 ALA 199 GLN 202
-365 LYS 200 GLN 202
-366 LYS 200 GLU 203
-367 MET 201 GLU 203
-368 MET 201 LEU 204
-369 MET 201 ALA 205
-370 GLN 202 LEU 204
-371 GLN 202 ALA 205
-372 GLN 202 GLN 206
-373 GLU 203 ALA 205
-374 GLU 203 GLN 206
-375 LEU 204 GLN 206
-376 LEU 204 VAL 207
-377 ALA 205 VAL 207
-378 GLN 206 SER 208
-379 VAL 207 GLN 209
-380 SER 208 LYS 210
-381 SER 208 LEU 211
-382 GLN 209 LEU 211
-383 GLN 209 MET 212
-384 LYS 210 MET 212
-385 LYS 210 GLU 213
-386 LYS 210 ILE 214
-387 LEU 211 GLU 213
-388 LEU 211 ILE 214
-389 LEU 211 ALA 215
-390 MET 212 ILE 214
-391 MET 212 ALA 215
-392 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -212.355399593774
- VDW energy between peptide-group centers: -391.773812547177
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.38936
- 2 VAL 7 ASN 28 -0.51468
- 3 VAL 7 THR 29 -0.51017
- 4 PRO 9 LYS 27 -0.38213
- 5 LEU 10 ALA 26 -0.41447
- 6 LEU 10 GLN 55 -0.49172
- 7 LEU 10 GLY 56 -0.30279
- 8 SER 11 ILE 25 -0.65735
- 9 SER 11 GLN 55 -0.92260
- 10 LEU 12 THR 23 -0.47332
- 11 LEU 12 LEU 24 -0.37470
- 12 LEU 12 LEU 54 -0.71564
- 13 GLY 13 MET 21 -0.36380
- 14 GLY 13 THR 22 -0.46745
- 15 GLY 13 VAL 53 -0.57526
- 16 ILE 14 MET 21 -0.43055
- 17 GLU 15 GLY 19 -0.38057
- 18 GLU 15 VAL 20 -0.84847
- 19 THR 16 GLY 18 -0.98764
- 20 GLY 19 ARG 60 -0.61069
- 21 VAL 20 LYS 59 -0.41235
- 22 VAL 20 ARG 60 -0.53525
- 23 PRO 32 ILE 91 -0.35866
- 24 THR 33 ASP 90 -0.50112
- 25 LYS 34 THR 88 -0.30165
- 26 LYS 34 PHE 89 -0.50032
- 27 HIS 35 THR 88 -0.46473
- 28 SER 36 VAL 87 -0.36273
- 29 PHE 39 ARG 219 -0.64951
- 30 SER 40 LEU 220 -0.37978
- 31 THR 41 LEU 220 -0.34489
- 32 GLU 43 ASN 45 -0.83889
- 33 GLU 43 PRO 79 -0.47112
- 34 SER 47 ASP 73 -0.34617
- 35 SER 47 GLY 74 -0.33746
- 36 ALA 48 LEU 72 -0.49201
- 37 VAL 49 THR 223 -0.76674
- 38 SER 50 PHE 70 -0.87021
- 39 ILE 51 GLN 69 -0.99979
- 40 HIS 52 GLY 68 -0.54132
- 41 VAL 53 SER 66 -0.74894
- 42 LEU 54 ASN 64 -0.32504
- 43 LEU 54 LYS 65 -0.51768
- 44 GLN 55 ASN 64 -0.31207
- 45 ARG 60 ALA 62 -0.91804
- 46 ALA 61 ASP 63 -1.00719
- 47 ILE 85 ALA 101 -0.36037
- 48 GLU 86 ALA 101 -0.33668
- 49 PHE 89 HIS 98 -0.39114
- 50 ASP 90 LEU 97 -0.58701
- 51 ILE 91 GLY 95 -0.43554
- 52 ILE 91 ILE 96 -0.46207
- 53 ASP 92 ASP 94 -0.82147
- 54 GLY 95 LYS 115 -0.33403
- 55 ILE 96 ILE 114 -0.36543
- 56 LEU 97 THR 113 -0.60260
- 57 HIS 98 ILE 112 -0.64434
- 58 VAL 99 LYS 111 -0.53020
- 59 SER 100 GLU 109 -0.33564
- 60 SER 100 GLN 110 -0.55562
- 61 LYS 102 GLY 107 -0.40763
- 62 ASP 103 ASN 105 -0.78317
- 63 LYS 115 SER 117 -0.87618
- 64 LEU 120 GLU 124 -0.44810
- 65 ASN 121 ASP 123 -1.01444
- 66 ASN 121 GLU 124 -0.58097
- 67 GLU 122 GLU 124 -1.38283
- 68 GLU 122 ILE 125 -0.62692
- 69 ASP 123 ILE 125 -1.29775
- 70 ASP 123 GLN 126 -0.61788
- 71 GLU 124 GLN 126 -1.64387
- 72 GLU 124 LYS 127 -0.66792
- 73 ILE 125 LYS 127 -1.25847
- 74 ILE 125 MET 128 -0.35098
- 75 GLN 126 MET 128 -1.05551
- 76 GLN 126 VAL 129 -0.57256
- 77 LYS 127 VAL 129 -1.51754
- 78 LYS 127 ARG 130 -0.51136
- 79 MET 128 ARG 130 -0.82302
- 80 MET 128 ASP 131 -0.46354
- 81 VAL 129 ASP 131 -1.12563
- 82 VAL 129 ALA 132 -0.32099
- 83 ARG 130 ALA 132 -0.62413
- 84 ARG 130 GLU 133 -0.30943
- 85 ASP 131 GLU 133 -1.38556
- 86 ASP 131 ALA 134 -0.43746
- 87 ALA 132 ALA 134 -0.87970
- 88 ALA 132 ASN 135 -0.49408
- 89 GLU 133 ASN 135 -1.20780
- 90 ASN 135 GLU 137 -1.40736
- 91 ASN 135 ALA 138 -0.55598
- 92 ALA 136 ALA 138 -1.01291
- 93 ALA 136 ASP 139 -0.46008
- 94 GLU 137 ASP 139 -1.36914
- 95 GLU 137 ARG 140 -0.48620
- 96 ALA 138 ARG 140 -1.13356
- 97 ALA 138 LYS 141 -0.60061
- 98 ASP 139 LYS 141 -1.34605
- 99 ASP 139 PHE 142 -0.50086
-100 ARG 140 PHE 142 -0.89097
-101 ARG 140 GLU 143 -0.55903
-102 LYS 141 GLU 143 -1.57360
-103 LYS 141 GLU 144 -0.41228
-104 PHE 142 GLU 144 -0.80657
-105 PHE 142 LEU 145 -0.34359
-106 GLU 143 LEU 145 -1.40159
-107 GLU 143 VAL 146 -0.39715
-108 GLU 144 VAL 146 -0.76544
-109 GLU 144 GLN 147 -0.36925
-110 LEU 145 GLN 147 -1.11955
-111 LEU 145 THR 148 -0.42601
-112 VAL 146 THR 148 -0.77618
-113 VAL 146 ARG 149 -0.46308
-114 GLN 147 ARG 149 -1.16110
-115 GLN 147 ASN 150 -0.39758
-116 THR 148 ASN 150 -0.82654
-117 ARG 149 GLN 151 -1.26918
-118 ARG 149 GLY 152 -0.44200
-119 ASN 150 GLY 152 -1.02015
-120 ASN 150 ASP 153 -0.36662
-121 GLN 151 ASP 153 -1.14340
-122 GLN 151 HIS 154 -0.57914
-123 GLY 152 HIS 154 -1.65897
-124 GLY 152 LEU 155 -0.80718
-125 ASP 153 LEU 155 -1.37031
-126 ASP 153 LEU 156 -0.66170
-127 HIS 154 LEU 156 -1.22208
-128 HIS 154 HIS 157 -0.63437
-129 LEU 155 HIS 157 -1.09445
-130 LEU 155 SER 158 -0.51338
-131 LEU 156 SER 158 -0.91232
-132 LEU 156 THR 159 -0.46703
-133 HIS 157 THR 159 -0.90585
-134 SER 158 ARG 160 -0.58381
-135 SER 158 LYS 161 -0.41234
-136 THR 159 LYS 161 -1.37044
-137 THR 159 GLN 162 -0.36883
-138 ARG 160 GLN 162 -0.57882
-139 LYS 161 VAL 163 -1.18974
-140 LYS 161 GLU 164 -0.48747
-141 GLN 162 GLU 164 -1.05193
-142 GLN 162 GLU 165 -0.43008
-143 VAL 163 GLU 165 -1.33658
-144 VAL 163 ALA 166 -0.44480
-145 GLU 164 ALA 166 -1.09846
-146 ALA 166 ASP 168 -0.87844
-147 ALA 166 LYS 169 -0.42478
-148 GLY 167 LYS 169 -0.65451
-149 PRO 171 ASP 173 -1.29796
-150 PRO 171 ASP 174 -0.69235
-151 ALA 172 ASP 174 -1.40672
-152 ALA 172 LYS 175 -0.51040
-153 ASP 173 LYS 175 -0.89766
-154 ASP 174 THR 176 -0.80393
-155 ASP 174 ALA 177 -0.34143
-156 LYS 175 ALA 177 -0.95891
-157 LYS 175 ILE 178 -0.42204
-158 THR 176 ILE 178 -0.96530
-159 THR 176 GLU 179 -0.36957
-160 ALA 177 GLU 179 -0.97274
-161 ALA 177 SER 180 -0.47234
-162 ILE 178 SER 180 -1.29726
-163 ILE 178 ALA 181 -0.58947
-164 GLU 179 ALA 181 -1.17006
-165 GLU 179 LEU 182 -0.46363
-166 SER 180 LEU 182 -1.03849
-167 SER 180 THR 183 -0.43684
-168 ALA 181 THR 183 -1.09899
-169 ALA 181 ALA 184 -0.50478
-170 LEU 182 ALA 184 -1.17180
-171 LEU 182 LEU 185 -0.51626
-172 THR 183 LEU 185 -1.16664
-173 THR 183 GLU 186 -0.47491
-174 ALA 184 GLU 186 -1.22093
-175 ALA 184 THR 187 -0.67498
-176 LEU 185 THR 187 -1.49553
-177 LEU 185 ALA 188 -0.64345
-178 GLU 186 ALA 188 -1.17886
-179 GLU 186 LEU 189 -0.37558
-180 THR 187 LEU 189 -1.05061
-181 ALA 188 LYS 190 -0.64728
-182 ASP 193 ALA 195 -0.98139
-183 ASP 193 ALA 196 -0.39343
-184 LYS 194 ALA 196 -1.22747
-185 LYS 194 ILE 197 -0.60643
-186 ALA 195 ILE 197 -1.27917
-187 ALA 195 GLU 198 -0.82810
-188 ALA 196 GLU 198 -1.50591
-189 ALA 196 ALA 199 -0.58465
-190 ILE 197 ALA 199 -1.02399
-191 ILE 197 LYS 200 -0.54428
-192 GLU 198 LYS 200 -1.25617
-193 GLU 198 MET 201 -0.39871
-194 ALA 199 MET 201 -0.84653
-195 ALA 199 GLN 202 -0.37953
-196 LYS 200 GLN 202 -1.43879
-197 LYS 200 GLU 203 -0.52163
-198 MET 201 GLU 203 -1.22030
-199 MET 201 LEU 204 -0.59499
-200 GLN 202 LEU 204 -1.70032
-201 GLN 202 ALA 205 -0.85951
-202 GLU 203 ALA 205 -1.45488
-203 GLU 203 GLN 206 -0.38323
-204 LEU 204 GLN 206 -0.89861
-205 LEU 204 VAL 207 -0.31561
-206 ALA 205 VAL 207 -0.57354
-207 SER 208 LYS 210 -1.07419
-208 SER 208 LEU 211 -0.49127
-209 GLN 209 LEU 211 -1.02756
-210 GLN 209 MET 212 -0.42079
-211 LYS 210 MET 212 -1.17783
-212 LYS 210 GLU 213 -0.50703
-213 LEU 211 GLU 213 -1.31570
-214 LEU 211 ILE 214 -0.83182
-215 MET 212 ILE 214 -1.52292
-216 MET 212 ALA 215 -0.61311
-217 GLU 213 ALA 215 -0.94930
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.38936
- 2 VAL 7 ASN 28 -0.51468
- 3 PRO 9 LYS 27 -0.38213
- 4 LEU 10 ALA 26 -0.41447
- 5 LEU 10 GLY 56 -0.30279
- 6 SER 11 ILE 25 -0.65735
- 7 SER 11 GLN 55 -0.92260
- 8 LEU 12 THR 23 -0.47332
- 9 LEU 12 LEU 54 -0.71564
- 10 GLY 13 THR 22 -0.46745
- 11 GLY 13 VAL 53 -0.57526
- 12 ILE 14 MET 21 -0.43055
- 13 GLU 15 VAL 20 -0.84847
- 14 THR 16 GLY 18 -0.98764
- 15 GLY 19 ARG 60 -0.61069
- 16 VAL 20 LYS 59 -0.41235
- 17 PRO 32 ILE 91 -0.35866
- 18 THR 33 ASP 90 -0.50112
- 19 LYS 34 PHE 89 -0.50032
- 20 HIS 35 THR 88 -0.46473
- 21 SER 36 VAL 87 -0.36273
- 22 PHE 39 ARG 219 -0.64951
- 23 SER 40 LEU 220 -0.37978
- 24 GLU 43 ASN 45 -0.83889
- 25 GLU 43 PRO 79 -0.47112
- 26 SER 47 ASP 73 -0.34617
- 27 ALA 48 LEU 72 -0.49201
- 28 VAL 49 THR 223 -0.76674
- 29 SER 50 PHE 70 -0.87021
- 30 ILE 51 GLN 69 -0.99979
- 31 HIS 52 GLY 68 -0.54132
- 32 VAL 53 SER 66 -0.74894
- 33 LEU 54 LYS 65 -0.51768
- 34 GLN 55 ASN 64 -0.31207
- 35 ARG 60 ALA 62 -0.91804
- 36 ALA 61 ASP 63 -1.00719
- 37 ILE 85 ALA 101 -0.36037
- 38 PHE 89 HIS 98 -0.39114
- 39 ASP 90 LEU 97 -0.58701
- 40 ILE 91 ILE 96 -0.46207
- 41 ASP 92 ASP 94 -0.82147
- 42 GLY 95 LYS 115 -0.33403
- 43 ILE 96 ILE 114 -0.36543
- 44 LEU 97 THR 113 -0.60260
- 45 HIS 98 ILE 112 -0.64434
- 46 VAL 99 LYS 111 -0.53020
- 47 SER 100 GLN 110 -0.55562
- 48 LYS 102 GLY 107 -0.40763
- 49 ASP 103 ASN 105 -0.78317
- 50 LYS 115 SER 117 -0.87618
- 51 LEU 120 GLU 124 -0.44810
- 52 ASN 121 ASP 123 -1.01444
- 53 ASN 121 GLU 124 -0.58097
- 54 GLU 122 GLU 124 -1.38283
- 55 GLU 122 ILE 125 -0.62692
- 56 ASP 123 ILE 125 -1.29775
- 57 ASP 123 GLN 126 -0.61788
- 58 GLU 124 GLN 126 -1.64387
- 59 GLU 124 LYS 127 -0.66792
- 60 ILE 125 LYS 127 -1.25847
- 61 ILE 125 MET 128 -0.35098
- 62 GLN 126 MET 128 -1.05551
- 63 GLN 126 VAL 129 -0.57256
- 64 LYS 127 VAL 129 -1.51754
- 65 LYS 127 ARG 130 -0.51136
- 66 MET 128 ARG 130 -0.82302
- 67 MET 128 ASP 131 -0.46354
- 68 VAL 129 ASP 131 -1.12563
- 69 VAL 129 ALA 132 -0.32099
- 70 ARG 130 ALA 132 -0.62413
- 71 ARG 130 GLU 133 -0.30943
- 72 ASP 131 GLU 133 -1.38556
- 73 ASP 131 ALA 134 -0.43746
- 74 ALA 132 ALA 134 -0.87970
- 75 ALA 132 ASN 135 -0.49408
- 76 GLU 133 ASN 135 -1.20780
- 77 ASN 135 GLU 137 -1.40736
- 78 ASN 135 ALA 138 -0.55598
- 79 ALA 136 ALA 138 -1.01291
- 80 ALA 136 ASP 139 -0.46008
- 81 GLU 137 ASP 139 -1.36914
- 82 GLU 137 ARG 140 -0.48620
- 83 ALA 138 ARG 140 -1.13356
- 84 ALA 138 LYS 141 -0.60061
- 85 ASP 139 LYS 141 -1.34605
- 86 ASP 139 PHE 142 -0.50086
- 87 ARG 140 PHE 142 -0.89097
- 88 ARG 140 GLU 143 -0.55903
- 89 LYS 141 GLU 143 -1.57360
- 90 LYS 141 GLU 144 -0.41228
- 91 PHE 142 GLU 144 -0.80657
- 92 PHE 142 LEU 145 -0.34359
- 93 GLU 143 LEU 145 -1.40159
- 94 GLU 143 VAL 146 -0.39715
- 95 GLU 144 VAL 146 -0.76544
- 96 GLU 144 GLN 147 -0.36925
- 97 LEU 145 GLN 147 -1.11955
- 98 LEU 145 THR 148 -0.42601
- 99 VAL 146 THR 148 -0.77618
-100 VAL 146 ARG 149 -0.46308
-101 GLN 147 ARG 149 -1.16110
-102 GLN 147 ASN 150 -0.39758
-103 THR 148 ASN 150 -0.82654
-104 ARG 149 GLN 151 -1.26918
-105 ARG 149 GLY 152 -0.44200
-106 ASN 150 GLY 152 -1.02015
-107 ASN 150 ASP 153 -0.36662
-108 GLN 151 ASP 153 -1.14340
-109 GLN 151 HIS 154 -0.57914
-110 GLY 152 HIS 154 -1.65897
-111 GLY 152 LEU 155 -0.80718
-112 ASP 153 LEU 155 -1.37031
-113 ASP 153 LEU 156 -0.66170
-114 HIS 154 LEU 156 -1.22208
-115 HIS 154 HIS 157 -0.63437
-116 LEU 155 HIS 157 -1.09445
-117 LEU 155 SER 158 -0.51338
-118 LEU 156 SER 158 -0.91232
-119 LEU 156 THR 159 -0.46703
-120 HIS 157 THR 159 -0.90585
-121 SER 158 ARG 160 -0.58381
-122 SER 158 LYS 161 -0.41234
-123 THR 159 LYS 161 -1.37044
-124 THR 159 GLN 162 -0.36883
-125 ARG 160 GLN 162 -0.57882
-126 LYS 161 VAL 163 -1.18974
-127 LYS 161 GLU 164 -0.48747
-128 GLN 162 GLU 164 -1.05193
-129 GLN 162 GLU 165 -0.43008
-130 VAL 163 GLU 165 -1.33658
-131 VAL 163 ALA 166 -0.44480
-132 GLU 164 ALA 166 -1.09846
-133 ALA 166 ASP 168 -0.87844
-134 ALA 166 LYS 169 -0.42478
-135 GLY 167 LYS 169 -0.65451
-136 PRO 171 ASP 173 -1.29796
-137 PRO 171 ASP 174 -0.69235
-138 ALA 172 ASP 174 -1.40672
-139 ALA 172 LYS 175 -0.51040
-140 ASP 173 LYS 175 -0.89766
-141 ASP 174 THR 176 -0.80393
-142 ASP 174 ALA 177 -0.34143
-143 LYS 175 ALA 177 -0.95891
-144 LYS 175 ILE 178 -0.42204
-145 THR 176 ILE 178 -0.96530
-146 THR 176 GLU 179 -0.36957
-147 ALA 177 GLU 179 -0.97274
-148 ALA 177 SER 180 -0.47234
-149 ILE 178 SER 180 -1.29726
-150 ILE 178 ALA 181 -0.58947
-151 GLU 179 ALA 181 -1.17006
-152 GLU 179 LEU 182 -0.46363
-153 SER 180 LEU 182 -1.03849
-154 SER 180 THR 183 -0.43684
-155 ALA 181 THR 183 -1.09899
-156 ALA 181 ALA 184 -0.50478
-157 LEU 182 ALA 184 -1.17180
-158 LEU 182 LEU 185 -0.51626
-159 THR 183 LEU 185 -1.16664
-160 THR 183 GLU 186 -0.47491
-161 ALA 184 GLU 186 -1.22093
-162 ALA 184 THR 187 -0.67498
-163 LEU 185 THR 187 -1.49553
-164 LEU 185 ALA 188 -0.64345
-165 GLU 186 ALA 188 -1.17886
-166 GLU 186 LEU 189 -0.37558
-167 THR 187 LEU 189 -1.05061
-168 ALA 188 LYS 190 -0.64728
-169 ASP 193 ALA 195 -0.98139
-170 ASP 193 ALA 196 -0.39343
-171 LYS 194 ALA 196 -1.22747
-172 LYS 194 ILE 197 -0.60643
-173 ALA 195 ILE 197 -1.27917
-174 ALA 195 GLU 198 -0.82810
-175 ALA 196 GLU 198 -1.50591
-176 ALA 196 ALA 199 -0.58465
-177 ILE 197 ALA 199 -1.02399
-178 ILE 197 LYS 200 -0.54428
-179 GLU 198 LYS 200 -1.25617
-180 GLU 198 MET 201 -0.39871
-181 ALA 199 MET 201 -0.84653
-182 ALA 199 GLN 202 -0.37953
-183 LYS 200 GLN 202 -1.43879
-184 LYS 200 GLU 203 -0.52163
-185 MET 201 GLU 203 -1.22030
-186 MET 201 LEU 204 -0.59499
-187 GLN 202 LEU 204 -1.70032
-188 GLN 202 ALA 205 -0.85951
-189 GLU 203 ALA 205 -1.45488
-190 GLU 203 GLN 206 -0.38323
-191 LEU 204 GLN 206 -0.89861
-192 LEU 204 VAL 207 -0.31561
-193 ALA 205 VAL 207 -0.57354
-194 SER 208 LYS 210 -1.07419
-195 SER 208 LEU 211 -0.49127
-196 GLN 209 LEU 211 -1.02756
-197 GLN 209 MET 212 -0.42079
-198 LYS 210 MET 212 -1.17783
-199 LYS 210 GLU 213 -0.50703
-200 LEU 211 GLU 213 -1.31570
-201 LEU 211 ILE 214 -0.83182
-202 MET 212 ILE 214 -1.52292
-203 MET 212 ALA 215 -0.61311
-204 GLU 213 ALA 215 -0.94930
-Helix 1 121 135
-Helix 2 136 151
-Helix 3 152 160
-Helix 4 173 190
-Helix 5 193 208
-Helix 6 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 88 91 98 95
-antiparallel beta 8 94 100 115 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 89 92 99 96
- beta 95 101 116 110
- helix 122 136
- helix 137 152
- helix 153 161
- helix 174 191
- helix 194 209
- helix 210 216
- roznica 0.366876358231763 1
- roznica 0.366666910230995 1
- roznica 0.366462249020407 1
- roznica 0.366262492148212 1
- roznica 0.366067749810124 1
- roznica 0.365878124907915 1
- roznica 0.365693713182258 1
- roznica 0.365514603437441 1
- roznica 0.365340877840830 1
- roznica 0.365172612294503 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 ASN 28
- 6 VAL 7 THR 29
- 7 VAL 7 THR 30
- 8 THR 8 LEU 10
- 9 THR 8 LYS 27
- 10 THR 8 ASN 28
- 11 PRO 9 LYS 27
- 12 LEU 10 ILE 25
- 13 LEU 10 ALA 26
- 14 LEU 10 LYS 27
- 15 LEU 10 GLN 55
- 16 LEU 10 GLY 56
- 17 SER 11 THR 23
- 18 SER 11 LEU 24
- 19 SER 11 ILE 25
- 20 SER 11 ALA 26
- 21 SER 11 LEU 54
- 22 SER 11 GLN 55
- 23 SER 11 GLY 56
- 24 LEU 12 THR 22
- 25 LEU 12 THR 23
- 26 LEU 12 LEU 24
- 27 LEU 12 VAL 53
- 28 LEU 12 LEU 54
- 29 LEU 12 GLN 55
- 30 GLY 13 MET 21
- 31 GLY 13 THR 22
- 32 GLY 13 THR 23
- 33 GLY 13 HIS 52
- 34 GLY 13 VAL 53
- 35 GLY 13 LEU 54
- 36 ILE 14 VAL 20
- 37 ILE 14 MET 21
- 38 ILE 14 HIS 52
- 39 GLU 15 MET 17
- 40 GLU 15 GLY 18
- 41 GLU 15 GLY 19
- 42 GLU 15 VAL 20
- 43 GLU 15 MET 21
- 44 GLU 15 LEU 221
- 45 THR 16 GLY 18
- 46 THR 16 GLY 19
- 47 THR 16 LEU 220
- 48 THR 16 LEU 221
- 49 MET 17 GLY 19
- 50 GLY 19 LYS 59
- 51 GLY 19 ARG 60
- 52 VAL 20 LYS 59
- 53 VAL 20 ARG 60
- 54 THR 23 ILE 25
- 55 ALA 26 ASN 28
- 56 LYS 27 THR 29
- 57 THR 30 PRO 32
- 58 ILE 31 THR 33
- 59 ILE 31 ILE 91
- 60 ILE 31 ASP 92
- 61 PRO 32 ASP 90
- 62 PRO 32 ILE 91
- 63 THR 33 PHE 89
- 64 THR 33 ASP 90
- 65 LYS 34 THR 88
- 66 LYS 34 PHE 89
- 67 HIS 35 VAL 87
- 68 HIS 35 THR 88
- 69 SER 36 GLU 86
- 70 SER 36 VAL 87
- 71 GLN 37 GLU 86
- 72 VAL 38 GLN 84
- 73 VAL 38 ASN 218
- 74 PHE 39 PRO 83
- 75 PHE 39 GLN 84
- 76 PHE 39 ASN 218
- 77 PHE 39 ARG 219
- 78 PHE 39 LEU 220
- 79 SER 40 ARG 80
- 80 SER 40 GLY 81
- 81 SER 40 MET 82
- 82 SER 40 PRO 83
- 83 SER 40 ARG 219
- 84 SER 40 LEU 220
- 85 THR 41 ARG 80
- 86 THR 41 LEU 220
- 87 THR 41 LEU 221
- 88 ALA 42 ARG 80
- 89 GLU 43 ASN 45
- 90 GLU 43 PRO 79
- 91 ASP 44 GLN 46
- 92 ASP 44 PRO 77
- 93 ASP 44 ALA 78
- 94 ASP 44 PRO 79
- 95 ASN 45 SER 47
- 96 ASN 45 PRO 77
- 97 GLN 46 ALA 48
- 98 SER 47 ASP 73
- 99 SER 47 GLY 74
-100 ALA 48 ASN 71
-101 ALA 48 LEU 72
-102 ALA 48 ASP 73
-103 ALA 48 THR 223
-104 VAL 49 PHE 70
-105 VAL 49 ASN 71
-106 VAL 49 LEU 222
-107 VAL 49 THR 223
-108 SER 50 GLN 69
-109 SER 50 PHE 70
-110 SER 50 ASN 71
-111 ILE 51 GLY 68
-112 ILE 51 GLN 69
-113 ILE 51 PHE 70
-114 HIS 52 SER 66
-115 HIS 52 LEU 67
-116 HIS 52 GLY 68
-117 HIS 52 GLN 69
-118 VAL 53 LYS 65
-119 VAL 53 SER 66
-120 VAL 53 LEU 67
-121 LEU 54 ASN 64
-122 LEU 54 LYS 65
-123 LEU 54 SER 66
-124 GLN 55 ASN 64
-125 GLY 56 ARG 58
-126 GLU 57 LYS 59
-127 ARG 58 ARG 60
-128 LYS 59 ALA 61
-129 ARG 60 ALA 62
-130 ARG 60 ASP 63
-131 ALA 61 ASP 63
-132 ALA 62 ASN 64
-133 LYS 65 LEU 67
-134 SER 66 GLY 68
-135 ILE 75 PRO 77
-136 ALA 78 ARG 80
-137 PRO 79 GLY 81
-138 ARG 80 MET 82
-139 GLY 81 PRO 83
-140 ILE 85 ALA 101
-141 ILE 85 LYS 102
-142 GLU 86 SER 100
-143 GLU 86 ALA 101
-144 VAL 87 VAL 99
-145 VAL 87 SER 100
-146 THR 88 HIS 98
-147 THR 88 VAL 99
-148 PHE 89 LEU 97
-149 PHE 89 HIS 98
-150 ASP 90 ILE 96
-151 ASP 90 LEU 97
-152 ILE 91 ALA 93
-153 ILE 91 ASP 94
-154 ILE 91 GLY 95
-155 ILE 91 ILE 96
-156 ILE 91 LEU 97
-157 ASP 92 ASP 94
-158 ASP 92 GLY 95
-159 ALA 93 GLY 95
-160 ASP 94 ILE 96
-161 GLY 95 LYS 115
-162 ILE 96 THR 113
-163 ILE 96 ILE 114
-164 ILE 96 LYS 115
-165 LEU 97 ILE 112
-166 LEU 97 THR 113
-167 HIS 98 LYS 111
-168 HIS 98 ILE 112
-169 HIS 98 THR 113
-170 VAL 99 GLN 110
-171 VAL 99 LYS 111
-172 SER 100 GLU 109
-173 SER 100 GLN 110
-174 ALA 101 LYS 108
-175 ALA 101 GLU 109
-176 LYS 102 LYS 104
-177 LYS 102 SER 106
-178 LYS 102 GLY 107
-179 LYS 102 LYS 108
-180 ASP 103 ASN 105
-181 ASP 103 SER 106
-182 LYS 104 SER 106
-183 ASN 105 GLY 107
-184 ILE 114 ALA 116
-185 LYS 115 SER 117
-186 ALA 116 SER 118
-187 LEU 120 GLU 122
-188 LEU 120 ASP 123
-189 LEU 120 GLU 124
-190 ASN 121 ASP 123
-191 ASN 121 GLU 124
-192 ASN 121 ILE 125
-193 GLU 122 GLU 124
-194 GLU 122 ILE 125
-195 GLU 122 GLN 126
-196 ASP 123 ILE 125
-197 ASP 123 GLN 126
-198 ASP 123 LYS 127
-199 GLU 124 GLN 126
-200 GLU 124 LYS 127
-201 ILE 125 LYS 127
-202 ILE 125 MET 128
-203 GLN 126 MET 128
-204 GLN 126 VAL 129
-205 GLN 126 ARG 130
-206 LYS 127 VAL 129
-207 LYS 127 ARG 130
-208 LYS 127 ASP 131
-209 MET 128 ARG 130
-210 MET 128 ASP 131
-211 MET 128 ALA 132
-212 VAL 129 ASP 131
-213 VAL 129 ALA 132
-214 ARG 130 ALA 132
-215 ARG 130 GLU 133
-216 ASP 131 GLU 133
-217 ASP 131 ALA 134
-218 ASP 131 ASN 135
-219 ALA 132 ALA 134
-220 ALA 132 ASN 135
-221 GLU 133 ASN 135
-222 ALA 134 ALA 136
-223 ASN 135 GLU 137
-224 ASN 135 ALA 138
-225 ASN 135 ASP 139
-226 ALA 136 ALA 138
-227 ALA 136 ASP 139
-228 GLU 137 ASP 139
-229 GLU 137 ARG 140
-230 GLU 137 LYS 141
-231 ALA 138 ARG 140
-232 ALA 138 LYS 141
-233 ALA 138 PHE 142
-234 ASP 139 LYS 141
-235 ASP 139 PHE 142
-236 ASP 139 GLU 143
-237 ARG 140 PHE 142
-238 ARG 140 GLU 143
-239 LYS 141 GLU 143
-240 LYS 141 GLU 144
-241 PHE 142 GLU 144
-242 PHE 142 LEU 145
-243 GLU 143 LEU 145
-244 GLU 143 VAL 146
-245 GLU 144 VAL 146
-246 GLU 144 GLN 147
-247 LEU 145 GLN 147
-248 LEU 145 THR 148
-249 LEU 145 ARG 149
-250 VAL 146 THR 148
-251 VAL 146 ARG 149
-252 VAL 146 ASN 150
-253 GLN 147 ARG 149
-254 GLN 147 ASN 150
-255 THR 148 ASN 150
-256 THR 148 GLN 151
-257 ARG 149 GLN 151
-258 ARG 149 GLY 152
-259 ASN 150 GLY 152
-260 ASN 150 ASP 153
-261 GLN 151 ASP 153
-262 GLN 151 HIS 154
-263 GLN 151 LEU 155
-264 GLY 152 HIS 154
-265 GLY 152 LEU 155
-266 GLY 152 LEU 156
-267 ASP 153 LEU 155
-268 ASP 153 LEU 156
-269 ASP 153 HIS 157
-270 HIS 154 LEU 156
-271 HIS 154 HIS 157
-272 HIS 154 SER 158
-273 LEU 155 HIS 157
-274 LEU 155 SER 158
-275 LEU 155 THR 159
-276 LEU 156 SER 158
-277 LEU 156 THR 159
-278 HIS 157 THR 159
-279 HIS 157 ARG 160
-280 SER 158 ARG 160
-281 SER 158 LYS 161
-282 SER 158 GLN 162
-283 THR 159 LYS 161
-284 THR 159 GLN 162
-285 ARG 160 GLN 162
-286 ARG 160 VAL 163
-287 LYS 161 VAL 163
-288 LYS 161 GLU 164
-289 GLN 162 GLU 164
-290 GLN 162 GLU 165
-291 VAL 163 GLU 165
-292 VAL 163 ALA 166
-293 GLU 164 ALA 166
-294 GLU 165 GLY 167
-295 ALA 166 ASP 168
-296 ALA 166 LYS 169
-297 GLY 167 LYS 169
-298 ASP 168 LEU 170
-299 LEU 170 ALA 172
-300 LEU 170 ASP 173
-301 LEU 170 ASP 174
-302 PRO 171 ASP 173
-303 PRO 171 ASP 174
-304 PRO 171 LYS 175
-305 ALA 172 ASP 174
-306 ALA 172 LYS 175
-307 ASP 173 LYS 175
-308 ASP 173 THR 176
-309 ASP 174 THR 176
-310 ASP 174 ALA 177
-311 LYS 175 ALA 177
-312 LYS 175 ILE 178
-313 THR 176 ILE 178
-314 THR 176 GLU 179
-315 ALA 177 GLU 179
-316 ALA 177 SER 180
-317 ALA 177 ALA 181
-318 ILE 178 SER 180
-319 ILE 178 ALA 181
-320 ILE 178 LEU 182
-321 GLU 179 ALA 181
-322 GLU 179 LEU 182
-323 SER 180 LEU 182
-324 SER 180 THR 183
-325 ALA 181 THR 183
-326 ALA 181 ALA 184
-327 ALA 181 LEU 185
-328 LEU 182 ALA 184
-329 LEU 182 LEU 185
-330 THR 183 LEU 185
-331 THR 183 GLU 186
-332 THR 183 THR 187
-333 ALA 184 GLU 186
-334 ALA 184 THR 187
-335 ALA 184 ALA 188
-336 LEU 185 THR 187
-337 LEU 185 ALA 188
-338 GLU 186 ALA 188
-339 GLU 186 LEU 189
-340 THR 187 LEU 189
-341 THR 187 LYS 190
-342 ALA 188 LYS 190
-343 LEU 189 GLY 191
-344 GLY 191 ASP 193
-345 GLU 192 LYS 194
-346 ASP 193 ALA 195
-347 ASP 193 ALA 196
-348 LYS 194 ALA 196
-349 LYS 194 ILE 197
-350 LYS 194 GLU 198
-351 ALA 195 ILE 197
-352 ALA 195 GLU 198
-353 ALA 195 ALA 199
-354 ALA 196 GLU 198
-355 ALA 196 ALA 199
-356 ALA 196 LYS 200
-357 ILE 197 ALA 199
-358 ILE 197 LYS 200
-359 ILE 197 MET 201
-360 GLU 198 LYS 200
-361 GLU 198 MET 201
-362 ALA 199 MET 201
-363 ALA 199 GLN 202
-364 LYS 200 GLN 202
-365 LYS 200 GLU 203
-366 MET 201 GLU 203
-367 MET 201 LEU 204
-368 MET 201 ALA 205
-369 GLN 202 LEU 204
-370 GLN 202 ALA 205
-371 GLN 202 GLN 206
-372 GLU 203 ALA 205
-373 GLU 203 GLN 206
-374 LEU 204 GLN 206
-375 LEU 204 VAL 207
-376 ALA 205 VAL 207
-377 GLN 206 SER 208
-378 VAL 207 GLN 209
-379 SER 208 LYS 210
-380 SER 208 LEU 211
-381 GLN 209 LEU 211
-382 GLN 209 MET 212
-383 LYS 210 MET 212
-384 LYS 210 GLU 213
-385 LYS 210 ILE 214
-386 LEU 211 GLU 213
-387 LEU 211 ILE 214
-388 LEU 211 ALA 215
-389 MET 212 ILE 214
-390 MET 212 ALA 215
-391 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -212.389024324213
- VDW energy between peptide-group centers: -391.786689073791
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.38738
- 2 VAL 7 ASN 28 -0.51185
- 3 VAL 7 THR 29 -0.50697
- 4 PRO 9 LYS 27 -0.38207
- 5 LEU 10 ALA 26 -0.41424
- 6 LEU 10 GLN 55 -0.48723
- 7 LEU 10 GLY 56 -0.30089
- 8 SER 11 ILE 25 -0.65404
- 9 SER 11 GLN 55 -0.93089
- 10 LEU 12 THR 23 -0.47223
- 11 LEU 12 LEU 24 -0.37395
- 12 LEU 12 LEU 54 -0.71949
- 13 GLY 13 MET 21 -0.36248
- 14 GLY 13 THR 22 -0.46733
- 15 GLY 13 VAL 53 -0.57957
- 16 ILE 14 MET 21 -0.43037
- 17 GLU 15 GLY 19 -0.37707
- 18 GLU 15 VAL 20 -0.85314
- 19 THR 16 GLY 18 -0.97880
- 20 GLY 19 ARG 60 -0.60783
- 21 VAL 20 LYS 59 -0.41030
- 22 VAL 20 ARG 60 -0.53254
- 23 PRO 32 ILE 91 -0.36030
- 24 THR 33 ASP 90 -0.50226
- 25 LYS 34 THR 88 -0.30194
- 26 LYS 34 PHE 89 -0.50319
- 27 HIS 35 THR 88 -0.46843
- 28 SER 36 VAL 87 -0.36121
- 29 PHE 39 ARG 219 -0.64355
- 30 SER 40 LEU 220 -0.37998
- 31 THR 41 LEU 220 -0.34274
- 32 GLU 43 ASN 45 -0.85040
- 33 GLU 43 PRO 79 -0.45892
- 34 SER 47 ASP 73 -0.34727
- 35 SER 47 GLY 74 -0.33664
- 36 ALA 48 LEU 72 -0.49194
- 37 VAL 49 THR 223 -0.77300
- 38 SER 50 PHE 70 -0.87463
- 39 ILE 51 GLN 69 -0.99886
- 40 HIS 52 GLY 68 -0.53978
- 41 VAL 53 SER 66 -0.73884
- 42 LEU 54 ASN 64 -0.32481
- 43 LEU 54 LYS 65 -0.51474
- 44 GLN 55 ASN 64 -0.31385
- 45 ARG 60 ALA 62 -0.92077
- 46 ALA 61 ASP 63 -1.00521
- 47 ILE 85 ALA 101 -0.35594
- 48 GLU 86 ALA 101 -0.33966
- 49 PHE 89 HIS 98 -0.38990
- 50 ASP 90 LEU 97 -0.58496
- 51 ILE 91 GLY 95 -0.43525
- 52 ILE 91 ILE 96 -0.46167
- 53 ASP 92 ASP 94 -0.82238
- 54 GLY 95 LYS 115 -0.33766
- 55 ILE 96 ILE 114 -0.36638
- 56 LEU 97 THR 113 -0.60181
- 57 HIS 98 ILE 112 -0.64724
- 58 VAL 99 LYS 111 -0.53297
- 59 SER 100 GLU 109 -0.33428
- 60 SER 100 GLN 110 -0.55692
- 61 LYS 102 GLY 107 -0.40198
- 62 ASP 103 ASN 105 -0.78578
- 63 LYS 115 SER 117 -0.87217
- 64 LEU 120 GLU 124 -0.44242
- 65 ASN 121 ASP 123 -1.00617
- 66 ASN 121 GLU 124 -0.57214
- 67 GLU 122 GLU 124 -1.35825
- 68 GLU 122 ILE 125 -0.62832
- 69 ASP 123 ILE 125 -1.32296
- 70 ASP 123 GLN 126 -0.62757
- 71 GLU 124 GLN 126 -1.67019
- 72 GLU 124 LYS 127 -0.67158
- 73 ILE 125 LYS 127 -1.24095
- 74 ILE 125 MET 128 -0.34835
- 75 GLN 126 MET 128 -1.03072
- 76 GLN 126 VAL 129 -0.56163
- 77 LYS 127 VAL 129 -1.52062
- 78 LYS 127 ARG 130 -0.51230
- 79 MET 128 ARG 130 -0.82205
- 80 MET 128 ASP 131 -0.46652
- 81 VAL 129 ASP 131 -1.13612
- 82 VAL 129 ALA 132 -0.32742
- 83 ARG 130 ALA 132 -0.63678
- 84 ARG 130 GLU 133 -0.31455
- 85 ASP 131 GLU 133 -1.38653
- 86 ASP 131 ALA 134 -0.43562
- 87 ALA 132 ALA 134 -0.87600
- 88 ALA 132 ASN 135 -0.48262
- 89 GLU 133 ASN 135 -1.17403
- 90 ASN 135 GLU 137 -1.41907
- 91 ASN 135 ALA 138 -0.55875
- 92 ALA 136 ALA 138 -1.00158
- 93 ALA 136 ASP 139 -0.45547
- 94 GLU 137 ASP 139 -1.34628
- 95 GLU 137 ARG 140 -0.48019
- 96 ALA 138 ARG 140 -1.13435
- 97 ALA 138 LYS 141 -0.60338
- 98 ASP 139 LYS 141 -1.35178
- 99 ASP 139 PHE 142 -0.51234
-100 ARG 140 PHE 142 -0.91068
-101 ARG 140 GLU 143 -0.56428
-102 LYS 141 GLU 143 -1.56821
-103 LYS 141 GLU 144 -0.40940
-104 PHE 142 GLU 144 -0.80000
-105 PHE 142 LEU 145 -0.33917
-106 GLU 143 LEU 145 -1.37448
-107 GLU 143 VAL 146 -0.39417
-108 GLU 144 VAL 146 -0.77388
-109 GLU 144 GLN 147 -0.36989
-110 LEU 145 GLN 147 -1.11313
-111 LEU 145 THR 148 -0.42891
-112 VAL 146 THR 148 -0.78563
-113 VAL 146 ARG 149 -0.46626
-114 GLN 147 ARG 149 -1.15988
-115 GLN 147 ASN 150 -0.39818
-116 THR 148 ASN 150 -0.83219
-117 ARG 149 GLN 151 -1.24299
-118 ARG 149 GLY 152 -0.43827
-119 ASN 150 GLY 152 -1.02301
-120 ASN 150 ASP 153 -0.36836
-121 GLN 151 ASP 153 -1.15494
-122 GLN 151 HIS 154 -0.57999
-123 GLY 152 HIS 154 -1.64221
-124 GLY 152 LEU 155 -0.80423
-125 ASP 153 LEU 155 -1.36547
-126 ASP 153 LEU 156 -0.66354
-127 HIS 154 LEU 156 -1.23040
-128 HIS 154 HIS 157 -0.63880
-129 LEU 155 HIS 157 -1.09572
-130 LEU 155 SER 158 -0.51470
-131 LEU 156 SER 158 -0.91317
-132 LEU 156 THR 159 -0.46234
-133 HIS 157 THR 159 -0.89890
-134 SER 158 ARG 160 -0.58799
-135 SER 158 LYS 161 -0.41725
-136 THR 159 LYS 161 -1.39059
-137 THR 159 GLN 162 -0.37049
-138 ARG 160 GLN 162 -0.57844
-139 LYS 161 VAL 163 -1.18187
-140 LYS 161 GLU 164 -0.48977
-141 GLN 162 GLU 164 -1.07054
-142 GLN 162 GLU 165 -0.43661
-143 VAL 163 GLU 165 -1.35329
-144 VAL 163 ALA 166 -0.44678
-145 GLU 164 ALA 166 -1.07460
-146 ALA 166 ASP 168 -0.87991
-147 ALA 166 LYS 169 -0.42498
-148 GLY 167 LYS 169 -0.65129
-149 PRO 171 ASP 173 -1.29193
-150 PRO 171 ASP 174 -0.69403
-151 ALA 172 ASP 174 -1.42151
-152 ALA 172 LYS 175 -0.51473
-153 ASP 173 LYS 175 -0.90337
-154 ASP 174 THR 176 -0.79981
-155 ASP 174 ALA 177 -0.34253
-156 LYS 175 ALA 177 -0.96522
-157 LYS 175 ILE 178 -0.42423
-158 THR 176 ILE 178 -0.97007
-159 THR 176 GLU 179 -0.36841
-160 ALA 177 GLU 179 -0.97038
-161 ALA 177 SER 180 -0.46464
-162 ILE 178 SER 180 -1.27110
-163 ILE 178 ALA 181 -0.58146
-164 GLU 179 ALA 181 -1.16991
-165 GLU 179 LEU 182 -0.46511
-166 SER 180 LEU 182 -1.04063
-167 SER 180 THR 183 -0.44121
-168 ALA 181 THR 183 -1.10246
-169 ALA 181 ALA 184 -0.50751
-170 LEU 182 ALA 184 -1.17368
-171 LEU 182 LEU 185 -0.51664
-172 THR 183 LEU 185 -1.16531
-173 THR 183 GLU 186 -0.47874
-174 ALA 184 GLU 186 -1.23483
-175 ALA 184 THR 187 -0.67840
-176 LEU 185 THR 187 -1.50112
-177 LEU 185 ALA 188 -0.64457
-178 GLU 186 ALA 188 -1.17261
-179 GLU 186 LEU 189 -0.37508
-180 THR 187 LEU 189 -1.05871
-181 ALA 188 LYS 190 -0.64571
-182 ASP 193 ALA 195 -0.97720
-183 ASP 193 ALA 196 -0.39234
-184 LYS 194 ALA 196 -1.22814
-185 LYS 194 ILE 197 -0.60580
-186 ALA 195 ILE 197 -1.27704
-187 ALA 195 GLU 198 -0.83104
-188 ALA 196 GLU 198 -1.51126
-189 ALA 196 ALA 199 -0.59296
-190 ILE 197 ALA 199 -1.03640
-191 ILE 197 LYS 200 -0.54849
-192 GLU 198 LYS 200 -1.25762
-193 GLU 198 MET 201 -0.40076
-194 ALA 199 MET 201 -0.85002
-195 ALA 199 GLN 202 -0.37822
-196 LYS 200 GLN 202 -1.43993
-197 LYS 200 GLU 203 -0.52103
-198 MET 201 GLU 203 -1.21626
-199 MET 201 LEU 204 -0.59487
-200 GLN 202 LEU 204 -1.71246
-201 GLN 202 ALA 205 -0.85775
-202 GLU 203 ALA 205 -1.43932
-203 GLU 203 GLN 206 -0.38239
-204 LEU 204 GLN 206 -0.90193
-205 LEU 204 VAL 207 -0.31173
-206 ALA 205 VAL 207 -0.56367
-207 SER 208 LYS 210 -1.08431
-208 SER 208 LEU 211 -0.49870
-209 GLN 209 LEU 211 -1.03113
-210 GLN 209 MET 212 -0.42241
-211 LYS 210 MET 212 -1.18301
-212 LYS 210 GLU 213 -0.50423
-213 LEU 211 GLU 213 -1.30496
-214 LEU 211 ILE 214 -0.83516
-215 MET 212 ILE 214 -1.54106
-216 MET 212 ALA 215 -0.61576
-217 GLU 213 ALA 215 -0.95406
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.38738
- 2 VAL 7 ASN 28 -0.51185
- 3 PRO 9 LYS 27 -0.38207
- 4 LEU 10 ALA 26 -0.41424
- 5 LEU 10 GLY 56 -0.30089
- 6 SER 11 ILE 25 -0.65404
- 7 SER 11 GLN 55 -0.93089
- 8 LEU 12 THR 23 -0.47223
- 9 LEU 12 LEU 54 -0.71949
- 10 GLY 13 THR 22 -0.46733
- 11 GLY 13 VAL 53 -0.57957
- 12 ILE 14 MET 21 -0.43037
- 13 GLU 15 VAL 20 -0.85314
- 14 THR 16 GLY 18 -0.97880
- 15 GLY 19 ARG 60 -0.60783
- 16 VAL 20 LYS 59 -0.41030
- 17 PRO 32 ILE 91 -0.36030
- 18 THR 33 ASP 90 -0.50226
- 19 LYS 34 PHE 89 -0.50319
- 20 HIS 35 THR 88 -0.46843
- 21 SER 36 VAL 87 -0.36121
- 22 PHE 39 ARG 219 -0.64355
- 23 SER 40 LEU 220 -0.37998
- 24 GLU 43 ASN 45 -0.85040
- 25 GLU 43 PRO 79 -0.45892
- 26 SER 47 ASP 73 -0.34727
- 27 ALA 48 LEU 72 -0.49194
- 28 VAL 49 THR 223 -0.77300
- 29 SER 50 PHE 70 -0.87463
- 30 ILE 51 GLN 69 -0.99886
- 31 HIS 52 GLY 68 -0.53978
- 32 VAL 53 SER 66 -0.73884
- 33 LEU 54 LYS 65 -0.51474
- 34 GLN 55 ASN 64 -0.31385
- 35 ARG 60 ALA 62 -0.92077
- 36 ALA 61 ASP 63 -1.00521
- 37 ILE 85 ALA 101 -0.35594
- 38 PHE 89 HIS 98 -0.38990
- 39 ASP 90 LEU 97 -0.58496
- 40 ILE 91 ILE 96 -0.46167
- 41 ASP 92 ASP 94 -0.82238
- 42 GLY 95 LYS 115 -0.33766
- 43 ILE 96 ILE 114 -0.36638
- 44 LEU 97 THR 113 -0.60181
- 45 HIS 98 ILE 112 -0.64724
- 46 VAL 99 LYS 111 -0.53297
- 47 SER 100 GLN 110 -0.55692
- 48 LYS 102 GLY 107 -0.40198
- 49 ASP 103 ASN 105 -0.78578
- 50 LYS 115 SER 117 -0.87217
- 51 LEU 120 GLU 124 -0.44242
- 52 ASN 121 ASP 123 -1.00617
- 53 ASN 121 GLU 124 -0.57214
- 54 GLU 122 GLU 124 -1.35825
- 55 GLU 122 ILE 125 -0.62832
- 56 ASP 123 ILE 125 -1.32296
- 57 ASP 123 GLN 126 -0.62757
- 58 GLU 124 GLN 126 -1.67019
- 59 GLU 124 LYS 127 -0.67158
- 60 ILE 125 LYS 127 -1.24095
- 61 ILE 125 MET 128 -0.34835
- 62 GLN 126 MET 128 -1.03072
- 63 GLN 126 VAL 129 -0.56163
- 64 LYS 127 VAL 129 -1.52062
- 65 LYS 127 ARG 130 -0.51230
- 66 MET 128 ARG 130 -0.82205
- 67 MET 128 ASP 131 -0.46652
- 68 VAL 129 ASP 131 -1.13612
- 69 VAL 129 ALA 132 -0.32742
- 70 ARG 130 ALA 132 -0.63678
- 71 ARG 130 GLU 133 -0.31455
- 72 ASP 131 GLU 133 -1.38653
- 73 ASP 131 ALA 134 -0.43562
- 74 ALA 132 ALA 134 -0.87600
- 75 ALA 132 ASN 135 -0.48262
- 76 GLU 133 ASN 135 -1.17403
- 77 ASN 135 GLU 137 -1.41907
- 78 ASN 135 ALA 138 -0.55875
- 79 ALA 136 ALA 138 -1.00158
- 80 ALA 136 ASP 139 -0.45547
- 81 GLU 137 ASP 139 -1.34628
- 82 GLU 137 ARG 140 -0.48019
- 83 ALA 138 ARG 140 -1.13435
- 84 ALA 138 LYS 141 -0.60338
- 85 ASP 139 LYS 141 -1.35178
- 86 ASP 139 PHE 142 -0.51234
- 87 ARG 140 PHE 142 -0.91068
- 88 ARG 140 GLU 143 -0.56428
- 89 LYS 141 GLU 143 -1.56821
- 90 LYS 141 GLU 144 -0.40940
- 91 PHE 142 GLU 144 -0.80000
- 92 PHE 142 LEU 145 -0.33917
- 93 GLU 143 LEU 145 -1.37448
- 94 GLU 143 VAL 146 -0.39417
- 95 GLU 144 VAL 146 -0.77388
- 96 GLU 144 GLN 147 -0.36989
- 97 LEU 145 GLN 147 -1.11313
- 98 LEU 145 THR 148 -0.42891
- 99 VAL 146 THR 148 -0.78563
-100 VAL 146 ARG 149 -0.46626
-101 GLN 147 ARG 149 -1.15988
-102 GLN 147 ASN 150 -0.39818
-103 THR 148 ASN 150 -0.83219
-104 ARG 149 GLN 151 -1.24299
-105 ARG 149 GLY 152 -0.43827
-106 ASN 150 GLY 152 -1.02301
-107 ASN 150 ASP 153 -0.36836
-108 GLN 151 ASP 153 -1.15494
-109 GLN 151 HIS 154 -0.57999
-110 GLY 152 HIS 154 -1.64221
-111 GLY 152 LEU 155 -0.80423
-112 ASP 153 LEU 155 -1.36547
-113 ASP 153 LEU 156 -0.66354
-114 HIS 154 LEU 156 -1.23040
-115 HIS 154 HIS 157 -0.63880
-116 LEU 155 HIS 157 -1.09572
-117 LEU 155 SER 158 -0.51470
-118 LEU 156 SER 158 -0.91317
-119 LEU 156 THR 159 -0.46234
-120 HIS 157 THR 159 -0.89890
-121 SER 158 ARG 160 -0.58799
-122 SER 158 LYS 161 -0.41725
-123 THR 159 LYS 161 -1.39059
-124 THR 159 GLN 162 -0.37049
-125 ARG 160 GLN 162 -0.57844
-126 LYS 161 VAL 163 -1.18187
-127 LYS 161 GLU 164 -0.48977
-128 GLN 162 GLU 164 -1.07054
-129 GLN 162 GLU 165 -0.43661
-130 VAL 163 GLU 165 -1.35329
-131 VAL 163 ALA 166 -0.44678
-132 GLU 164 ALA 166 -1.07460
-133 ALA 166 ASP 168 -0.87991
-134 ALA 166 LYS 169 -0.42498
-135 GLY 167 LYS 169 -0.65129
-136 PRO 171 ASP 173 -1.29193
-137 PRO 171 ASP 174 -0.69403
-138 ALA 172 ASP 174 -1.42151
-139 ALA 172 LYS 175 -0.51473
-140 ASP 173 LYS 175 -0.90337
-141 ASP 174 THR 176 -0.79981
-142 ASP 174 ALA 177 -0.34253
-143 LYS 175 ALA 177 -0.96522
-144 LYS 175 ILE 178 -0.42423
-145 THR 176 ILE 178 -0.97007
-146 THR 176 GLU 179 -0.36841
-147 ALA 177 GLU 179 -0.97038
-148 ALA 177 SER 180 -0.46464
-149 ILE 178 SER 180 -1.27110
-150 ILE 178 ALA 181 -0.58146
-151 GLU 179 ALA 181 -1.16991
-152 GLU 179 LEU 182 -0.46511
-153 SER 180 LEU 182 -1.04063
-154 SER 180 THR 183 -0.44121
-155 ALA 181 THR 183 -1.10246
-156 ALA 181 ALA 184 -0.50751
-157 LEU 182 ALA 184 -1.17368
-158 LEU 182 LEU 185 -0.51664
-159 THR 183 LEU 185 -1.16531
-160 THR 183 GLU 186 -0.47874
-161 ALA 184 GLU 186 -1.23483
-162 ALA 184 THR 187 -0.67840
-163 LEU 185 THR 187 -1.50112
-164 LEU 185 ALA 188 -0.64457
-165 GLU 186 ALA 188 -1.17261
-166 GLU 186 LEU 189 -0.37508
-167 THR 187 LEU 189 -1.05871
-168 ALA 188 LYS 190 -0.64571
-169 ASP 193 ALA 195 -0.97720
-170 ASP 193 ALA 196 -0.39234
-171 LYS 194 ALA 196 -1.22814
-172 LYS 194 ILE 197 -0.60580
-173 ALA 195 ILE 197 -1.27704
-174 ALA 195 GLU 198 -0.83104
-175 ALA 196 GLU 198 -1.51126
-176 ALA 196 ALA 199 -0.59296
-177 ILE 197 ALA 199 -1.03640
-178 ILE 197 LYS 200 -0.54849
-179 GLU 198 LYS 200 -1.25762
-180 GLU 198 MET 201 -0.40076
-181 ALA 199 MET 201 -0.85002
-182 ALA 199 GLN 202 -0.37822
-183 LYS 200 GLN 202 -1.43993
-184 LYS 200 GLU 203 -0.52103
-185 MET 201 GLU 203 -1.21626
-186 MET 201 LEU 204 -0.59487
-187 GLN 202 LEU 204 -1.71246
-188 GLN 202 ALA 205 -0.85775
-189 GLU 203 ALA 205 -1.43932
-190 GLU 203 GLN 206 -0.38239
-191 LEU 204 GLN 206 -0.90193
-192 LEU 204 VAL 207 -0.31173
-193 ALA 205 VAL 207 -0.56367
-194 SER 208 LYS 210 -1.08431
-195 SER 208 LEU 211 -0.49870
-196 GLN 209 LEU 211 -1.03113
-197 GLN 209 MET 212 -0.42241
-198 LYS 210 MET 212 -1.18301
-199 LYS 210 GLU 213 -0.50423
-200 LEU 211 GLU 213 -1.30496
-201 LEU 211 ILE 214 -0.83516
-202 MET 212 ILE 214 -1.54106
-203 MET 212 ALA 215 -0.61576
-204 GLU 213 ALA 215 -0.95406
-Helix 1 121 135
-Helix 2 136 151
-Helix 3 152 160
-Helix 4 173 190
-Helix 5 193 208
-Helix 6 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 9 13 56 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 88 91 98 95
-antiparallel beta 8 94 100 115 109
- UNRES seq:
- beta 9 12 28 25
- beta 10 14 57 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 89 92 99 96
- beta 95 101 116 110
- helix 122 136
- helix 137 152
- helix 153 161
- helix 174 191
- helix 194 209
- helix 210 216
- roznica 0.365009704974491 1
- roznica 0.364852393051518 1
- roznica 0.364700736765753 1
- roznica 0.364554792231740 1
- roznica 0.364414612059867 1
- roznica 0.364280246032757 1
- roznica 0.364151741739974 1
- roznica 0.364029145215732 1
- roznica 0.363912501529309 1
- roznica 0.363801855324701 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 ASN 28
- 6 VAL 7 THR 29
- 7 VAL 7 THR 30
- 8 THR 8 LEU 10
- 9 THR 8 LYS 27
- 10 THR 8 ASN 28
- 11 PRO 9 LYS 27
- 12 LEU 10 ILE 25
- 13 LEU 10 ALA 26
- 14 LEU 10 LYS 27
- 15 LEU 10 GLN 55
- 16 LEU 10 GLY 56
- 17 SER 11 THR 23
- 18 SER 11 LEU 24
- 19 SER 11 ILE 25
- 20 SER 11 ALA 26
- 21 SER 11 LEU 54
- 22 SER 11 GLN 55
- 23 SER 11 GLY 56
- 24 LEU 12 THR 22
- 25 LEU 12 THR 23
- 26 LEU 12 LEU 24
- 27 LEU 12 VAL 53
- 28 LEU 12 LEU 54
- 29 LEU 12 GLN 55
- 30 GLY 13 MET 21
- 31 GLY 13 THR 22
- 32 GLY 13 THR 23
- 33 GLY 13 HIS 52
- 34 GLY 13 VAL 53
- 35 GLY 13 LEU 54
- 36 ILE 14 VAL 20
- 37 ILE 14 MET 21
- 38 ILE 14 HIS 52
- 39 GLU 15 MET 17
- 40 GLU 15 GLY 18
- 41 GLU 15 GLY 19
- 42 GLU 15 VAL 20
- 43 GLU 15 MET 21
- 44 GLU 15 LEU 221
- 45 THR 16 GLY 18
- 46 THR 16 GLY 19
- 47 THR 16 LEU 220
- 48 THR 16 LEU 221
- 49 MET 17 GLY 19
- 50 GLY 19 LYS 59
- 51 GLY 19 ARG 60
- 52 VAL 20 LYS 59
- 53 VAL 20 ARG 60
- 54 THR 23 ILE 25
- 55 ALA 26 ASN 28
- 56 LYS 27 THR 29
- 57 THR 30 PRO 32
- 58 ILE 31 THR 33
- 59 ILE 31 ILE 91
- 60 ILE 31 ASP 92
- 61 PRO 32 ASP 90
- 62 PRO 32 ILE 91
- 63 THR 33 PHE 89
- 64 THR 33 ASP 90
- 65 LYS 34 THR 88
- 66 LYS 34 PHE 89
- 67 HIS 35 VAL 87
- 68 HIS 35 THR 88
- 69 SER 36 GLU 86
- 70 SER 36 VAL 87
- 71 GLN 37 GLU 86
- 72 VAL 38 GLN 84
- 73 VAL 38 ASN 218
- 74 PHE 39 PRO 83
- 75 PHE 39 GLN 84
- 76 PHE 39 ASN 218
- 77 PHE 39 ARG 219
- 78 PHE 39 LEU 220
- 79 SER 40 ARG 80
- 80 SER 40 GLY 81
- 81 SER 40 MET 82
- 82 SER 40 PRO 83
- 83 SER 40 ARG 219
- 84 SER 40 LEU 220
- 85 THR 41 ARG 80
- 86 THR 41 LEU 220
- 87 THR 41 LEU 221
- 88 ALA 42 ARG 80
- 89 GLU 43 ASN 45
- 90 GLU 43 PRO 79
- 91 ASP 44 GLN 46
- 92 ASP 44 PRO 77
- 93 ASP 44 ALA 78
- 94 ASP 44 PRO 79
- 95 ASN 45 SER 47
- 96 ASN 45 PRO 77
- 97 GLN 46 ALA 48
- 98 SER 47 ASP 73
- 99 SER 47 GLY 74
-100 ALA 48 ASN 71
-101 ALA 48 LEU 72
-102 ALA 48 ASP 73
-103 ALA 48 THR 223
-104 VAL 49 PHE 70
-105 VAL 49 ASN 71
-106 VAL 49 LEU 222
-107 VAL 49 THR 223
-108 SER 50 GLN 69
-109 SER 50 PHE 70
-110 SER 50 ASN 71
-111 ILE 51 GLY 68
-112 ILE 51 GLN 69
-113 ILE 51 PHE 70
-114 HIS 52 SER 66
-115 HIS 52 LEU 67
-116 HIS 52 GLY 68
-117 HIS 52 GLN 69
-118 VAL 53 LYS 65
-119 VAL 53 SER 66
-120 VAL 53 LEU 67
-121 LEU 54 ASN 64
-122 LEU 54 LYS 65
-123 LEU 54 SER 66
-124 GLN 55 ASN 64
-125 GLY 56 ARG 58
-126 GLU 57 LYS 59
-127 ARG 58 ARG 60
-128 LYS 59 ALA 61
-129 ARG 60 ALA 62
-130 ARG 60 ASP 63
-131 ALA 61 ASP 63
-132 ALA 62 ASN 64
-133 LYS 65 LEU 67
-134 SER 66 GLY 68
-135 ILE 75 PRO 77
-136 ALA 78 ARG 80
-137 PRO 79 GLY 81
-138 ARG 80 MET 82
-139 GLY 81 PRO 83
-140 ILE 85 ALA 101
-141 ILE 85 LYS 102
-142 GLU 86 SER 100
-143 GLU 86 ALA 101
-144 VAL 87 VAL 99
-145 VAL 87 SER 100
-146 THR 88 HIS 98
-147 THR 88 VAL 99
-148 PHE 89 LEU 97
-149 PHE 89 HIS 98
-150 ASP 90 ILE 96
-151 ASP 90 LEU 97
-152 ILE 91 ALA 93
-153 ILE 91 ASP 94
-154 ILE 91 GLY 95
-155 ILE 91 ILE 96
-156 ILE 91 LEU 97
-157 ASP 92 ASP 94
-158 ASP 92 GLY 95
-159 ALA 93 GLY 95
-160 ASP 94 ILE 96
-161 GLY 95 LYS 115
-162 ILE 96 THR 113
-163 ILE 96 ILE 114
-164 ILE 96 LYS 115
-165 LEU 97 ILE 112
-166 LEU 97 THR 113
-167 HIS 98 LYS 111
-168 HIS 98 ILE 112
-169 HIS 98 THR 113
-170 VAL 99 GLN 110
-171 VAL 99 LYS 111
-172 SER 100 GLU 109
-173 SER 100 GLN 110
-174 ALA 101 LYS 108
-175 ALA 101 GLU 109
-176 LYS 102 LYS 104
-177 LYS 102 SER 106
-178 LYS 102 GLY 107
-179 LYS 102 LYS 108
-180 ASP 103 ASN 105
-181 ASP 103 SER 106
-182 LYS 104 SER 106
-183 ASN 105 GLY 107
-184 ILE 114 ALA 116
-185 LYS 115 SER 117
-186 ALA 116 SER 118
-187 LEU 120 GLU 122
-188 LEU 120 ASP 123
-189 LEU 120 GLU 124
-190 ASN 121 ASP 123
-191 ASN 121 GLU 124
-192 ASN 121 ILE 125
-193 GLU 122 GLU 124
-194 GLU 122 ILE 125
-195 GLU 122 GLN 126
-196 ASP 123 ILE 125
-197 ASP 123 GLN 126
-198 ASP 123 LYS 127
-199 GLU 124 GLN 126
-200 GLU 124 LYS 127
-201 ILE 125 LYS 127
-202 ILE 125 MET 128
-203 GLN 126 MET 128
-204 GLN 126 VAL 129
-205 GLN 126 ARG 130
-206 LYS 127 VAL 129
-207 LYS 127 ARG 130
-208 LYS 127 ASP 131
-209 MET 128 ARG 130
-210 MET 128 ASP 131
-211 MET 128 ALA 132
-212 VAL 129 ASP 131
-213 VAL 129 ALA 132
-214 ARG 130 ALA 132
-215 ARG 130 GLU 133
-216 ASP 131 GLU 133
-217 ASP 131 ALA 134
-218 ASP 131 ASN 135
-219 ALA 132 ALA 134
-220 ALA 132 ASN 135
-221 GLU 133 ASN 135
-222 ALA 134 ALA 136
-223 ASN 135 GLU 137
-224 ASN 135 ALA 138
-225 ASN 135 ASP 139
-226 ALA 136 ALA 138
-227 ALA 136 ASP 139
-228 GLU 137 ASP 139
-229 GLU 137 ARG 140
-230 GLU 137 LYS 141
-231 ALA 138 ARG 140
-232 ALA 138 LYS 141
-233 ALA 138 PHE 142
-234 ASP 139 LYS 141
-235 ASP 139 PHE 142
-236 ASP 139 GLU 143
-237 ARG 140 PHE 142
-238 ARG 140 GLU 143
-239 LYS 141 GLU 143
-240 LYS 141 GLU 144
-241 PHE 142 GLU 144
-242 PHE 142 LEU 145
-243 GLU 143 LEU 145
-244 GLU 143 VAL 146
-245 GLU 144 VAL 146
-246 GLU 144 GLN 147
-247 LEU 145 GLN 147
-248 LEU 145 THR 148
-249 LEU 145 ARG 149
-250 VAL 146 THR 148
-251 VAL 146 ARG 149
-252 VAL 146 ASN 150
-253 GLN 147 ARG 149
-254 GLN 147 ASN 150
-255 THR 148 ASN 150
-256 THR 148 GLN 151
-257 ARG 149 GLN 151
-258 ARG 149 GLY 152
-259 ASN 150 GLY 152
-260 ASN 150 ASP 153
-261 GLN 151 ASP 153
-262 GLN 151 HIS 154
-263 GLN 151 LEU 155
-264 GLY 152 HIS 154
-265 GLY 152 LEU 155
-266 GLY 152 LEU 156
-267 ASP 153 LEU 155
-268 ASP 153 LEU 156
-269 ASP 153 HIS 157
-270 HIS 154 LEU 156
-271 HIS 154 HIS 157
-272 HIS 154 SER 158
-273 LEU 155 HIS 157
-274 LEU 155 SER 158
-275 LEU 155 THR 159
-276 LEU 156 SER 158
-277 LEU 156 THR 159
-278 HIS 157 THR 159
-279 HIS 157 ARG 160
-280 SER 158 ARG 160
-281 SER 158 LYS 161
-282 SER 158 GLN 162
-283 THR 159 LYS 161
-284 THR 159 GLN 162
-285 ARG 160 GLN 162
-286 ARG 160 VAL 163
-287 LYS 161 VAL 163
-288 LYS 161 GLU 164
-289 GLN 162 GLU 164
-290 GLN 162 GLU 165
-291 VAL 163 GLU 165
-292 VAL 163 ALA 166
-293 GLU 164 ALA 166
-294 GLU 165 GLY 167
-295 ALA 166 ASP 168
-296 ALA 166 LYS 169
-297 GLY 167 LYS 169
-298 ASP 168 LEU 170
-299 LEU 170 ALA 172
-300 LEU 170 ASP 173
-301 LEU 170 ASP 174
-302 PRO 171 ASP 173
-303 PRO 171 ASP 174
-304 PRO 171 LYS 175
-305 ALA 172 ASP 174
-306 ALA 172 LYS 175
-307 ASP 173 LYS 175
-308 ASP 173 THR 176
-309 ASP 174 THR 176
-310 ASP 174 ALA 177
-311 LYS 175 ALA 177
-312 LYS 175 ILE 178
-313 THR 176 ILE 178
-314 THR 176 GLU 179
-315 ALA 177 GLU 179
-316 ALA 177 SER 180
-317 ALA 177 ALA 181
-318 ILE 178 SER 180
-319 ILE 178 ALA 181
-320 ILE 178 LEU 182
-321 GLU 179 ALA 181
-322 GLU 179 LEU 182
-323 SER 180 LEU 182
-324 SER 180 THR 183
-325 ALA 181 THR 183
-326 ALA 181 ALA 184
-327 ALA 181 LEU 185
-328 LEU 182 ALA 184
-329 LEU 182 LEU 185
-330 THR 183 LEU 185
-331 THR 183 GLU 186
-332 THR 183 THR 187
-333 ALA 184 GLU 186
-334 ALA 184 THR 187
-335 ALA 184 ALA 188
-336 LEU 185 THR 187
-337 LEU 185 ALA 188
-338 GLU 186 ALA 188
-339 GLU 186 LEU 189
-340 THR 187 LEU 189
-341 THR 187 LYS 190
-342 ALA 188 LYS 190
-343 LEU 189 GLY 191
-344 GLY 191 ASP 193
-345 GLU 192 LYS 194
-346 ASP 193 ALA 195
-347 ASP 193 ALA 196
-348 LYS 194 ALA 196
-349 LYS 194 ILE 197
-350 LYS 194 GLU 198
-351 ALA 195 ILE 197
-352 ALA 195 GLU 198
-353 ALA 195 ALA 199
-354 ALA 196 GLU 198
-355 ALA 196 ALA 199
-356 ALA 196 LYS 200
-357 ILE 197 ALA 199
-358 ILE 197 LYS 200
-359 ILE 197 MET 201
-360 GLU 198 LYS 200
-361 GLU 198 MET 201
-362 ALA 199 MET 201
-363 ALA 199 GLN 202
-364 LYS 200 GLN 202
-365 LYS 200 GLU 203
-366 MET 201 GLU 203
-367 MET 201 LEU 204
-368 MET 201 ALA 205
-369 GLN 202 LEU 204
-370 GLN 202 ALA 205
-371 GLN 202 GLN 206
-372 GLU 203 ALA 205
-373 GLU 203 GLN 206
-374 LEU 204 GLN 206
-375 LEU 204 VAL 207
-376 ALA 205 VAL 207
-377 GLN 206 SER 208
-378 VAL 207 GLN 209
-379 SER 208 LYS 210
-380 SER 208 LEU 211
-381 GLN 209 LEU 211
-382 GLN 209 MET 212
-383 LYS 210 MET 212
-384 LYS 210 GLU 213
-385 LYS 210 ILE 214
-386 LEU 211 GLU 213
-387 LEU 211 ILE 214
-388 LEU 211 ALA 215
-389 MET 212 ILE 214
-390 MET 212 ALA 215
-391 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -212.477185953406
- VDW energy between peptide-group centers: -391.683904096643
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.38546
- 2 VAL 7 ASN 28 -0.50962
- 3 VAL 7 THR 29 -0.50518
- 4 PRO 9 LYS 27 -0.38206
- 5 LEU 10 ALA 26 -0.41393
- 6 LEU 10 GLN 55 -0.48335
- 7 SER 11 ILE 25 -0.64967
- 8 SER 11 GLN 55 -0.93959
- 9 LEU 12 THR 23 -0.47074
- 10 LEU 12 LEU 24 -0.37316
- 11 LEU 12 LEU 54 -0.72433
- 12 GLY 13 MET 21 -0.36260
- 13 GLY 13 THR 22 -0.46783
- 14 GLY 13 VAL 53 -0.58327
- 15 ILE 14 MET 21 -0.43193
- 16 GLU 15 GLY 19 -0.37373
- 17 GLU 15 VAL 20 -0.85593
- 18 THR 16 GLY 18 -0.97071
- 19 GLY 19 ARG 60 -0.60542
- 20 VAL 20 LYS 59 -0.40849
- 21 VAL 20 ARG 60 -0.53095
- 22 PRO 32 ILE 91 -0.36167
- 23 THR 33 ASP 90 -0.50374
- 24 LYS 34 THR 88 -0.30221
- 25 LYS 34 PHE 89 -0.50538
- 26 HIS 35 THR 88 -0.47229
- 27 SER 36 VAL 87 -0.35968
- 28 PHE 39 ARG 219 -0.63797
- 29 SER 40 LEU 220 -0.38079
- 30 THR 41 LEU 220 -0.34129
- 31 GLU 43 ASN 45 -0.86272
- 32 GLU 43 PRO 79 -0.45035
- 33 SER 47 ASP 73 -0.34786
- 34 SER 47 GLY 74 -0.33589
- 35 ALA 48 LEU 72 -0.49189
- 36 VAL 49 THR 223 -0.78039
- 37 SER 50 PHE 70 -0.87848
- 38 ILE 51 GLN 69 -0.99770
- 39 HIS 52 GLY 68 -0.53801
- 40 VAL 53 SER 66 -0.72859
- 41 LEU 54 ASN 64 -0.32448
- 42 LEU 54 LYS 65 -0.51147
- 43 GLN 55 ASN 64 -0.31543
- 44 ARG 60 ALA 62 -0.92303
- 45 ALA 61 ASP 63 -1.00321
- 46 ILE 85 ALA 101 -0.35038
- 47 GLU 86 ALA 101 -0.34288
- 48 PHE 89 HIS 98 -0.38885
- 49 ASP 90 LEU 97 -0.58273
- 50 ILE 91 GLY 95 -0.43522
- 51 ILE 91 ILE 96 -0.46132
- 52 ASP 92 ASP 94 -0.82620
- 53 GLY 95 LYS 115 -0.34103
- 54 ILE 96 ILE 114 -0.36749
- 55 LEU 97 THR 113 -0.60115
- 56 HIS 98 ILE 112 -0.64991
- 57 VAL 99 LYS 111 -0.53630
- 58 SER 100 GLU 109 -0.33335
- 59 SER 100 GLN 110 -0.55911
- 60 LYS 102 GLY 107 -0.39559
- 61 ASP 103 ASN 105 -0.78804
- 62 LYS 115 SER 117 -0.86687
- 63 LEU 120 GLU 124 -0.43773
- 64 ASN 121 ASP 123 -0.99857
- 65 ASN 121 GLU 124 -0.56805
- 66 GLU 122 GLU 124 -1.34903
- 67 GLU 122 ILE 125 -0.63167
- 68 ASP 123 ILE 125 -1.34180
- 69 ASP 123 GLN 126 -0.63511
- 70 GLU 124 GLN 126 -1.69032
- 71 GLU 124 LYS 127 -0.67680
- 72 ILE 125 LYS 127 -1.23274
- 73 ILE 125 MET 128 -0.34647
- 74 GLN 126 MET 128 -1.01043
- 75 GLN 126 VAL 129 -0.55157
- 76 LYS 127 VAL 129 -1.51505
- 77 LYS 127 ARG 130 -0.51120
- 78 MET 128 ARG 130 -0.81881
- 79 MET 128 ASP 131 -0.46932
- 80 VAL 129 ASP 131 -1.14803
- 81 VAL 129 ALA 132 -0.33407
- 82 ARG 130 ALA 132 -0.64896
- 83 ARG 130 GLU 133 -0.31804
- 84 ASP 131 GLU 133 -1.37815
- 85 ASP 131 ALA 134 -0.43261
- 86 ALA 132 ALA 134 -0.87167
- 87 ALA 132 ASN 135 -0.47402
- 88 GLU 133 ASN 135 -1.15413
- 89 ASN 135 GLU 137 -1.41903
- 90 ASN 135 ALA 138 -0.55944
- 91 ALA 136 ALA 138 -0.99250
- 92 ALA 136 ASP 139 -0.45185
- 93 GLU 137 ASP 139 -1.33390
- 94 GLU 137 ARG 140 -0.47658
- 95 ALA 138 ARG 140 -1.13219
- 96 ALA 138 LYS 141 -0.60672
- 97 ASP 139 LYS 141 -1.36023
- 98 ASP 139 PHE 142 -0.52199
- 99 ARG 140 PHE 142 -0.92485
-100 ARG 140 GLU 143 -0.56788
-101 LYS 141 GLU 143 -1.56026
-102 LYS 141 GLU 144 -0.40613
-103 PHE 142 GLU 144 -0.79443
-104 PHE 142 LEU 145 -0.33504
-105 GLU 143 LEU 145 -1.35235
-106 GLU 143 VAL 146 -0.39213
-107 GLU 144 VAL 146 -0.78331
-108 GLU 144 GLN 147 -0.37085
-109 LEU 145 GLN 147 -1.10847
-110 LEU 145 THR 148 -0.43181
-111 VAL 146 THR 148 -0.79553
-112 VAL 146 ARG 149 -0.46891
-113 GLN 147 ARG 149 -1.15899
-114 GLN 147 ASN 150 -0.39855
-115 THR 148 ASN 150 -0.83876
-116 ARG 149 GLN 151 -1.22463
-117 ARG 149 GLY 152 -0.43533
-118 ASN 150 GLY 152 -1.02896
-119 ASN 150 ASP 153 -0.36964
-120 GLN 151 ASP 153 -1.16217
-121 GLN 151 HIS 154 -0.57970
-122 GLY 152 HIS 154 -1.63191
-123 GLY 152 LEU 155 -0.80145
-124 ASP 153 LEU 155 -1.36268
-125 ASP 153 LEU 156 -0.66577
-126 HIS 154 LEU 156 -1.23905
-127 HIS 154 HIS 157 -0.64386
-128 LEU 155 HIS 157 -1.09962
-129 LEU 155 SER 158 -0.51639
-130 LEU 156 SER 158 -0.91445
-131 LEU 156 THR 159 -0.45885
-132 HIS 157 THR 159 -0.89209
-133 SER 158 ARG 160 -0.59001
-134 SER 158 LYS 161 -0.42061
-135 THR 159 LYS 161 -1.40925
-136 THR 159 GLN 162 -0.37166
-137 ARG 160 GLN 162 -0.57832
-138 LYS 161 VAL 163 -1.18162
-139 LYS 161 GLU 164 -0.49409
-140 GLN 162 GLU 164 -1.08935
-141 GLN 162 GLU 165 -0.44183
-142 VAL 163 GLU 165 -1.36549
-143 VAL 163 ALA 166 -0.44836
-144 GLU 164 ALA 166 -1.05333
-145 ALA 166 ASP 168 -0.88091
-146 ALA 166 LYS 169 -0.42551
-147 GLY 167 LYS 169 -0.64990
-148 PRO 171 ASP 173 -1.28408
-149 PRO 171 ASP 174 -0.69497
-150 ALA 172 ASP 174 -1.43710
-151 ALA 172 LYS 175 -0.51929
-152 ASP 173 LYS 175 -0.90689
-153 ASP 174 THR 176 -0.79733
-154 ASP 174 ALA 177 -0.34279
-155 LYS 175 ALA 177 -0.96572
-156 LYS 175 ILE 178 -0.42594
-157 THR 176 ILE 178 -0.97648
-158 THR 176 GLU 179 -0.36761
-159 ALA 177 GLU 179 -0.97141
-160 ALA 177 SER 180 -0.45844
-161 ILE 178 SER 180 -1.24533
-162 ILE 178 ALA 181 -0.57347
-163 GLU 179 ALA 181 -1.17047
-164 GLU 179 LEU 182 -0.46669
-165 SER 180 LEU 182 -1.04414
-166 SER 180 THR 183 -0.44557
-167 ALA 181 THR 183 -1.10538
-168 ALA 181 ALA 184 -0.51056
-169 LEU 182 ALA 184 -1.17744
-170 LEU 182 LEU 185 -0.51741
-171 THR 183 LEU 185 -1.16728
-172 THR 183 GLU 186 -0.48247
-173 ALA 184 GLU 186 -1.24663
-174 ALA 184 THR 187 -0.68212
-175 LEU 185 THR 187 -1.50803
-176 LEU 185 ALA 188 -0.64555
-177 GLU 186 ALA 188 -1.16541
-178 GLU 186 LEU 189 -0.37420
-179 THR 187 LEU 189 -1.06318
-180 ALA 188 LYS 190 -0.64417
-181 ASP 193 ALA 195 -0.97107
-182 ASP 193 ALA 196 -0.39061
-183 LYS 194 ALA 196 -1.22574
-184 LYS 194 ILE 197 -0.60495
-185 ALA 195 ILE 197 -1.27781
-186 ALA 195 GLU 198 -0.83399
-187 ALA 196 GLU 198 -1.51238
-188 ALA 196 ALA 199 -0.60180
-189 ILE 197 ALA 199 -1.04920
-190 ILE 197 LYS 200 -0.55272
-191 GLU 198 LYS 200 -1.25802
-192 GLU 198 MET 201 -0.40247
-193 ALA 199 MET 201 -0.85092
-194 ALA 199 GLN 202 -0.37693
-195 LYS 200 GLN 202 -1.44207
-196 LYS 200 GLU 203 -0.52081
-197 MET 201 GLU 203 -1.21435
-198 MET 201 LEU 204 -0.59602
-199 GLN 202 LEU 204 -1.72274
-200 GLN 202 ALA 205 -0.85680
-201 GLU 203 ALA 205 -1.42555
-202 GLU 203 GLN 206 -0.38145
-203 LEU 204 GLN 206 -0.90413
-204 LEU 204 VAL 207 -0.30766
-205 ALA 205 VAL 207 -0.55268
-206 SER 208 LYS 210 -1.09605
-207 SER 208 LEU 211 -0.50559
-208 GLN 209 LEU 211 -1.03347
-209 GLN 209 MET 212 -0.42387
-210 LYS 210 MET 212 -1.18874
-211 LYS 210 GLU 213 -0.50193
-212 LEU 211 GLU 213 -1.29967
-213 LEU 211 ILE 214 -0.84016
-214 MET 212 ILE 214 -1.56216
-215 MET 212 ALA 215 -0.61794
-216 GLU 213 ALA 215 -0.95702
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.38546
- 2 VAL 7 ASN 28 -0.50962
- 3 PRO 9 LYS 27 -0.38206
- 4 LEU 10 ALA 26 -0.41393
- 5 SER 11 ILE 25 -0.64967
- 6 SER 11 GLN 55 -0.93959
- 7 LEU 12 THR 23 -0.47074
- 8 LEU 12 LEU 54 -0.72433
- 9 GLY 13 THR 22 -0.46783
- 10 GLY 13 VAL 53 -0.58327
- 11 ILE 14 MET 21 -0.43193
- 12 GLU 15 VAL 20 -0.85593
- 13 THR 16 GLY 18 -0.97071
- 14 GLY 19 ARG 60 -0.60542
- 15 VAL 20 LYS 59 -0.40849
- 16 PRO 32 ILE 91 -0.36167
- 17 THR 33 ASP 90 -0.50374
- 18 LYS 34 PHE 89 -0.50538
- 19 HIS 35 THR 88 -0.47229
- 20 SER 36 VAL 87 -0.35968
- 21 PHE 39 ARG 219 -0.63797
- 22 SER 40 LEU 220 -0.38079
- 23 GLU 43 ASN 45 -0.86272
- 24 GLU 43 PRO 79 -0.45035
- 25 SER 47 ASP 73 -0.34786
- 26 ALA 48 LEU 72 -0.49189
- 27 VAL 49 THR 223 -0.78039
- 28 SER 50 PHE 70 -0.87848
- 29 ILE 51 GLN 69 -0.99770
- 30 HIS 52 GLY 68 -0.53801
- 31 VAL 53 SER 66 -0.72859
- 32 LEU 54 LYS 65 -0.51147
- 33 GLN 55 ASN 64 -0.31543
- 34 ARG 60 ALA 62 -0.92303
- 35 ALA 61 ASP 63 -1.00321
- 36 ILE 85 ALA 101 -0.35038
- 37 PHE 89 HIS 98 -0.38885
- 38 ASP 90 LEU 97 -0.58273
- 39 ILE 91 ILE 96 -0.46132
- 40 ASP 92 ASP 94 -0.82620
- 41 GLY 95 LYS 115 -0.34103
- 42 ILE 96 ILE 114 -0.36749
- 43 LEU 97 THR 113 -0.60115
- 44 HIS 98 ILE 112 -0.64991
- 45 VAL 99 LYS 111 -0.53630
- 46 SER 100 GLN 110 -0.55911
- 47 LYS 102 GLY 107 -0.39559
- 48 ASP 103 ASN 105 -0.78804
- 49 LYS 115 SER 117 -0.86687
- 50 LEU 120 GLU 124 -0.43773
- 51 ASN 121 ASP 123 -0.99857
- 52 ASN 121 GLU 124 -0.56805
- 53 GLU 122 GLU 124 -1.34903
- 54 GLU 122 ILE 125 -0.63167
- 55 ASP 123 ILE 125 -1.34180
- 56 ASP 123 GLN 126 -0.63511
- 57 GLU 124 GLN 126 -1.69032
- 58 GLU 124 LYS 127 -0.67680
- 59 ILE 125 LYS 127 -1.23274
- 60 ILE 125 MET 128 -0.34647
- 61 GLN 126 MET 128 -1.01043
- 62 GLN 126 VAL 129 -0.55157
- 63 LYS 127 VAL 129 -1.51505
- 64 LYS 127 ARG 130 -0.51120
- 65 MET 128 ARG 130 -0.81881
- 66 MET 128 ASP 131 -0.46932
- 67 VAL 129 ASP 131 -1.14803
- 68 VAL 129 ALA 132 -0.33407
- 69 ARG 130 ALA 132 -0.64896
- 70 ARG 130 GLU 133 -0.31804
- 71 ASP 131 GLU 133 -1.37815
- 72 ASP 131 ALA 134 -0.43261
- 73 ALA 132 ALA 134 -0.87167
- 74 ALA 132 ASN 135 -0.47402
- 75 GLU 133 ASN 135 -1.15413
- 76 ASN 135 GLU 137 -1.41903
- 77 ASN 135 ALA 138 -0.55944
- 78 ALA 136 ALA 138 -0.99250
- 79 ALA 136 ASP 139 -0.45185
- 80 GLU 137 ASP 139 -1.33390
- 81 GLU 137 ARG 140 -0.47658
- 82 ALA 138 ARG 140 -1.13219
- 83 ALA 138 LYS 141 -0.60672
- 84 ASP 139 LYS 141 -1.36023
- 85 ASP 139 PHE 142 -0.52199
- 86 ARG 140 PHE 142 -0.92485
- 87 ARG 140 GLU 143 -0.56788
- 88 LYS 141 GLU 143 -1.56026
- 89 LYS 141 GLU 144 -0.40613
- 90 PHE 142 GLU 144 -0.79443
- 91 PHE 142 LEU 145 -0.33504
- 92 GLU 143 LEU 145 -1.35235
- 93 GLU 143 VAL 146 -0.39213
- 94 GLU 144 VAL 146 -0.78331
- 95 GLU 144 GLN 147 -0.37085
- 96 LEU 145 GLN 147 -1.10847
- 97 LEU 145 THR 148 -0.43181
- 98 VAL 146 THR 148 -0.79553
- 99 VAL 146 ARG 149 -0.46891
-100 GLN 147 ARG 149 -1.15899
-101 GLN 147 ASN 150 -0.39855
-102 THR 148 ASN 150 -0.83876
-103 ARG 149 GLN 151 -1.22463
-104 ARG 149 GLY 152 -0.43533
-105 ASN 150 GLY 152 -1.02896
-106 ASN 150 ASP 153 -0.36964
-107 GLN 151 ASP 153 -1.16217
-108 GLN 151 HIS 154 -0.57970
-109 GLY 152 HIS 154 -1.63191
-110 GLY 152 LEU 155 -0.80145
-111 ASP 153 LEU 155 -1.36268
-112 ASP 153 LEU 156 -0.66577
-113 HIS 154 LEU 156 -1.23905
-114 HIS 154 HIS 157 -0.64386
-115 LEU 155 HIS 157 -1.09962
-116 LEU 155 SER 158 -0.51639
-117 LEU 156 SER 158 -0.91445
-118 LEU 156 THR 159 -0.45885
-119 HIS 157 THR 159 -0.89209
-120 SER 158 ARG 160 -0.59001
-121 SER 158 LYS 161 -0.42061
-122 THR 159 LYS 161 -1.40925
-123 THR 159 GLN 162 -0.37166
-124 ARG 160 GLN 162 -0.57832
-125 LYS 161 VAL 163 -1.18162
-126 LYS 161 GLU 164 -0.49409
-127 GLN 162 GLU 164 -1.08935
-128 GLN 162 GLU 165 -0.44183
-129 VAL 163 GLU 165 -1.36549
-130 VAL 163 ALA 166 -0.44836
-131 GLU 164 ALA 166 -1.05333
-132 ALA 166 ASP 168 -0.88091
-133 ALA 166 LYS 169 -0.42551
-134 GLY 167 LYS 169 -0.64990
-135 PRO 171 ASP 173 -1.28408
-136 PRO 171 ASP 174 -0.69497
-137 ALA 172 ASP 174 -1.43710
-138 ALA 172 LYS 175 -0.51929
-139 ASP 173 LYS 175 -0.90689
-140 ASP 174 THR 176 -0.79733
-141 ASP 174 ALA 177 -0.34279
-142 LYS 175 ALA 177 -0.96572
-143 LYS 175 ILE 178 -0.42594
-144 THR 176 ILE 178 -0.97648
-145 THR 176 GLU 179 -0.36761
-146 ALA 177 GLU 179 -0.97141
-147 ALA 177 SER 180 -0.45844
-148 ILE 178 SER 180 -1.24533
-149 ILE 178 ALA 181 -0.57347
-150 GLU 179 ALA 181 -1.17047
-151 GLU 179 LEU 182 -0.46669
-152 SER 180 LEU 182 -1.04414
-153 SER 180 THR 183 -0.44557
-154 ALA 181 THR 183 -1.10538
-155 ALA 181 ALA 184 -0.51056
-156 LEU 182 ALA 184 -1.17744
-157 LEU 182 LEU 185 -0.51741
-158 THR 183 LEU 185 -1.16728
-159 THR 183 GLU 186 -0.48247
-160 ALA 184 GLU 186 -1.24663
-161 ALA 184 THR 187 -0.68212
-162 LEU 185 THR 187 -1.50803
-163 LEU 185 ALA 188 -0.64555
-164 GLU 186 ALA 188 -1.16541
-165 GLU 186 LEU 189 -0.37420
-166 THR 187 LEU 189 -1.06318
-167 ALA 188 LYS 190 -0.64417
-168 ASP 193 ALA 195 -0.97107
-169 ASP 193 ALA 196 -0.39061
-170 LYS 194 ALA 196 -1.22574
-171 LYS 194 ILE 197 -0.60495
-172 ALA 195 ILE 197 -1.27781
-173 ALA 195 GLU 198 -0.83399
-174 ALA 196 GLU 198 -1.51238
-175 ALA 196 ALA 199 -0.60180
-176 ILE 197 ALA 199 -1.04920
-177 ILE 197 LYS 200 -0.55272
-178 GLU 198 LYS 200 -1.25802
-179 GLU 198 MET 201 -0.40247
-180 ALA 199 MET 201 -0.85092
-181 ALA 199 GLN 202 -0.37693
-182 LYS 200 GLN 202 -1.44207
-183 LYS 200 GLU 203 -0.52081
-184 MET 201 GLU 203 -1.21435
-185 MET 201 LEU 204 -0.59602
-186 GLN 202 LEU 204 -1.72274
-187 GLN 202 ALA 205 -0.85680
-188 GLU 203 ALA 205 -1.42555
-189 GLU 203 GLN 206 -0.38145
-190 LEU 204 GLN 206 -0.90413
-191 LEU 204 VAL 207 -0.30766
-192 ALA 205 VAL 207 -0.55268
-193 SER 208 LYS 210 -1.09605
-194 SER 208 LEU 211 -0.50559
-195 GLN 209 LEU 211 -1.03347
-196 GLN 209 MET 212 -0.42387
-197 LYS 210 MET 212 -1.18874
-198 LYS 210 GLU 213 -0.50193
-199 LEU 211 GLU 213 -1.29967
-200 LEU 211 ILE 214 -0.84016
-201 MET 212 ILE 214 -1.56216
-202 MET 212 ALA 215 -0.61794
-203 GLU 213 ALA 215 -0.95702
-Helix 1 121 135
-Helix 2 136 151
-Helix 3 152 160
-Helix 4 173 190
-Helix 5 193 208
-Helix 6 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 10 13 55 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 88 91 98 95
-antiparallel beta 8 94 100 115 109
- UNRES seq:
- beta 9 12 28 25
- beta 11 14 56 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 89 92 99 96
- beta 95 101 116 110
- helix 122 136
- helix 137 152
- helix 153 161
- helix 174 191
- helix 194 209
- helix 210 216
- roznica 0.363696998378915 1
- roznica 0.363598231466824 1
- roznica 0.363505604938419 1
- roznica 0.363419172089193 1
- roznica 0.363338989131324 1
- roznica 0.363265115010910 1
- roznica 0.363197611095343 1
- roznica 0.363136540689794 1
- roznica 0.363081968430268 1
-Velocities reset to random values, time 10.00
-Momenta zeroed out, time 10.00
- roznica 0.363045099555616 1
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 30
- 9 THR 8 LEU 10
- 10 THR 8 LYS 27
- 11 THR 8 ASN 28
- 12 PRO 9 LYS 27
- 13 LEU 10 ILE 25
- 14 LEU 10 ALA 26
- 15 LEU 10 LYS 27
- 16 LEU 10 GLN 55
- 17 LEU 10 GLY 56
- 18 SER 11 THR 23
- 19 SER 11 LEU 24
- 20 SER 11 ILE 25
- 21 SER 11 ALA 26
- 22 SER 11 LEU 54
- 23 SER 11 GLN 55
- 24 SER 11 GLY 56
- 25 LEU 12 THR 22
- 26 LEU 12 THR 23
- 27 LEU 12 LEU 24
- 28 LEU 12 VAL 53
- 29 LEU 12 LEU 54
- 30 LEU 12 GLN 55
- 31 GLY 13 MET 21
- 32 GLY 13 THR 22
- 33 GLY 13 THR 23
- 34 GLY 13 HIS 52
- 35 GLY 13 VAL 53
- 36 GLY 13 LEU 54
- 37 ILE 14 VAL 20
- 38 ILE 14 MET 21
- 39 ILE 14 HIS 52
- 40 GLU 15 MET 17
- 41 GLU 15 GLY 18
- 42 GLU 15 GLY 19
- 43 GLU 15 VAL 20
- 44 GLU 15 MET 21
- 45 GLU 15 LEU 221
- 46 THR 16 GLY 18
- 47 THR 16 GLY 19
- 48 THR 16 LEU 220
- 49 THR 16 LEU 221
- 50 MET 17 GLY 19
- 51 GLY 19 LYS 59
- 52 GLY 19 ARG 60
- 53 VAL 20 LYS 59
- 54 VAL 20 ARG 60
- 55 THR 23 ILE 25
- 56 ALA 26 ASN 28
- 57 LYS 27 THR 29
- 58 THR 30 PRO 32
- 59 ILE 31 THR 33
- 60 ILE 31 ILE 91
- 61 ILE 31 ASP 92
- 62 PRO 32 ASP 90
- 63 PRO 32 ILE 91
- 64 THR 33 PHE 89
- 65 THR 33 ASP 90
- 66 LYS 34 THR 88
- 67 LYS 34 PHE 89
- 68 HIS 35 VAL 87
- 69 HIS 35 THR 88
- 70 SER 36 GLU 86
- 71 SER 36 VAL 87
- 72 GLN 37 GLU 86
- 73 VAL 38 GLN 84
- 74 VAL 38 ILE 85
- 75 VAL 38 ASN 218
- 76 PHE 39 PRO 83
- 77 PHE 39 GLN 84
- 78 PHE 39 ASN 218
- 79 PHE 39 ARG 219
- 80 PHE 39 LEU 220
- 81 SER 40 ARG 80
- 82 SER 40 GLY 81
- 83 SER 40 MET 82
- 84 SER 40 PRO 83
- 85 SER 40 ARG 219
- 86 SER 40 LEU 220
- 87 THR 41 GLU 43
- 88 THR 41 ARG 80
- 89 THR 41 LEU 220
- 90 THR 41 LEU 221
- 91 ALA 42 ARG 80
- 92 GLU 43 ASN 45
- 93 GLU 43 PRO 79
- 94 ASP 44 GLN 46
- 95 ASP 44 PRO 77
- 96 ASP 44 ALA 78
- 97 ASP 44 PRO 79
- 98 ASN 45 SER 47
- 99 ASN 45 PRO 77
-100 GLN 46 ALA 48
-101 SER 47 ASP 73
-102 SER 47 GLY 74
-103 ALA 48 ASN 71
-104 ALA 48 LEU 72
-105 ALA 48 ASP 73
-106 ALA 48 THR 223
-107 VAL 49 PHE 70
-108 VAL 49 ASN 71
-109 VAL 49 LEU 222
-110 VAL 49 THR 223
-111 SER 50 GLN 69
-112 SER 50 PHE 70
-113 SER 50 ASN 71
-114 ILE 51 GLY 68
-115 ILE 51 GLN 69
-116 ILE 51 PHE 70
-117 HIS 52 SER 66
-118 HIS 52 LEU 67
-119 HIS 52 GLY 68
-120 HIS 52 GLN 69
-121 VAL 53 LYS 65
-122 VAL 53 SER 66
-123 VAL 53 LEU 67
-124 LEU 54 ASN 64
-125 LEU 54 LYS 65
-126 LEU 54 SER 66
-127 GLN 55 ASN 64
-128 GLY 56 ARG 58
-129 GLU 57 LYS 59
-130 ARG 58 ARG 60
-131 LYS 59 ALA 61
-132 ARG 60 ALA 62
-133 ARG 60 ASP 63
-134 ALA 61 ASP 63
-135 ALA 62 ASN 64
-136 LYS 65 LEU 67
-137 SER 66 GLY 68
-138 ILE 75 PRO 77
-139 ALA 78 ARG 80
-140 PRO 79 GLY 81
-141 ARG 80 MET 82
-142 GLY 81 PRO 83
-143 ILE 85 ALA 101
-144 ILE 85 LYS 102
-145 GLU 86 SER 100
-146 GLU 86 ALA 101
-147 VAL 87 VAL 99
-148 VAL 87 SER 100
-149 THR 88 HIS 98
-150 THR 88 VAL 99
-151 PHE 89 LEU 97
-152 PHE 89 HIS 98
-153 ASP 90 ILE 96
-154 ASP 90 LEU 97
-155 ILE 91 ALA 93
-156 ILE 91 ASP 94
-157 ILE 91 GLY 95
-158 ILE 91 ILE 96
-159 ILE 91 LEU 97
-160 ASP 92 ASP 94
-161 ASP 92 GLY 95
-162 ALA 93 GLY 95
-163 ASP 94 ILE 96
-164 GLY 95 LYS 115
-165 ILE 96 THR 113
-166 ILE 96 ILE 114
-167 ILE 96 LYS 115
-168 LEU 97 ILE 112
-169 LEU 97 THR 113
-170 HIS 98 LYS 111
-171 HIS 98 ILE 112
-172 HIS 98 THR 113
-173 VAL 99 GLN 110
-174 VAL 99 LYS 111
-175 SER 100 GLU 109
-176 SER 100 GLN 110
-177 ALA 101 LYS 108
-178 ALA 101 GLU 109
-179 LYS 102 LYS 104
-180 LYS 102 SER 106
-181 LYS 102 GLY 107
-182 LYS 102 LYS 108
-183 ASP 103 ASN 105
-184 ASP 103 SER 106
-185 LYS 104 SER 106
-186 ASN 105 GLY 107
-187 ILE 114 ALA 116
-188 LYS 115 SER 117
-189 ALA 116 SER 118
-190 LEU 120 GLU 122
-191 LEU 120 ASP 123
-192 LEU 120 GLU 124
-193 ASN 121 ASP 123
-194 ASN 121 GLU 124
-195 ASN 121 ILE 125
-196 GLU 122 GLU 124
-197 GLU 122 ILE 125
-198 GLU 122 GLN 126
-199 ASP 123 ILE 125
-200 ASP 123 GLN 126
-201 ASP 123 LYS 127
-202 GLU 124 GLN 126
-203 GLU 124 LYS 127
-204 ILE 125 LYS 127
-205 ILE 125 MET 128
-206 GLN 126 MET 128
-207 GLN 126 VAL 129
-208 GLN 126 ARG 130
-209 LYS 127 VAL 129
-210 LYS 127 ARG 130
-211 LYS 127 ASP 131
-212 MET 128 ARG 130
-213 MET 128 ASP 131
-214 MET 128 ALA 132
-215 VAL 129 ASP 131
-216 VAL 129 ALA 132
-217 ARG 130 ALA 132
-218 ARG 130 GLU 133
-219 ASP 131 GLU 133
-220 ASP 131 ALA 134
-221 ASP 131 ASN 135
-222 ALA 132 ALA 134
-223 ALA 132 ASN 135
-224 GLU 133 ASN 135
-225 ALA 134 ALA 136
-226 ASN 135 GLU 137
-227 ASN 135 ALA 138
-228 ASN 135 ASP 139
-229 ALA 136 ALA 138
-230 ALA 136 ASP 139
-231 GLU 137 ASP 139
-232 GLU 137 ARG 140
-233 GLU 137 LYS 141
-234 ALA 138 ARG 140
-235 ALA 138 LYS 141
-236 ALA 138 PHE 142
-237 ASP 139 LYS 141
-238 ASP 139 PHE 142
-239 ASP 139 GLU 143
-240 ARG 140 PHE 142
-241 ARG 140 GLU 143
-242 LYS 141 GLU 143
-243 LYS 141 GLU 144
-244 PHE 142 GLU 144
-245 PHE 142 LEU 145
-246 GLU 143 LEU 145
-247 GLU 143 VAL 146
-248 GLU 144 VAL 146
-249 GLU 144 GLN 147
-250 LEU 145 GLN 147
-251 LEU 145 THR 148
-252 LEU 145 ARG 149
-253 VAL 146 THR 148
-254 VAL 146 ARG 149
-255 VAL 146 ASN 150
-256 GLN 147 ARG 149
-257 GLN 147 ASN 150
-258 THR 148 ASN 150
-259 THR 148 GLN 151
-260 ARG 149 GLN 151
-261 ARG 149 GLY 152
-262 ASN 150 GLY 152
-263 ASN 150 ASP 153
-264 GLN 151 ASP 153
-265 GLN 151 HIS 154
-266 GLN 151 LEU 155
-267 GLY 152 HIS 154
-268 GLY 152 LEU 155
-269 GLY 152 LEU 156
-270 ASP 153 LEU 155
-271 ASP 153 LEU 156
-272 ASP 153 HIS 157
-273 HIS 154 LEU 156
-274 HIS 154 HIS 157
-275 HIS 154 SER 158
-276 LEU 155 HIS 157
-277 LEU 155 SER 158
-278 LEU 155 THR 159
-279 LEU 156 SER 158
-280 LEU 156 THR 159
-281 HIS 157 THR 159
-282 HIS 157 ARG 160
-283 SER 158 ARG 160
-284 SER 158 LYS 161
-285 SER 158 GLN 162
-286 THR 159 LYS 161
-287 THR 159 GLN 162
-288 ARG 160 GLN 162
-289 ARG 160 VAL 163
-290 LYS 161 VAL 163
-291 LYS 161 GLU 164
-292 GLN 162 GLU 164
-293 GLN 162 GLU 165
-294 VAL 163 GLU 165
-295 VAL 163 ALA 166
-296 GLU 164 ALA 166
-297 GLU 165 GLY 167
-298 ALA 166 ASP 168
-299 ALA 166 LYS 169
-300 GLY 167 LYS 169
-301 ASP 168 LEU 170
-302 LEU 170 ALA 172
-303 LEU 170 ASP 173
-304 LEU 170 ASP 174
-305 PRO 171 ASP 173
-306 PRO 171 ASP 174
-307 PRO 171 LYS 175
-308 ALA 172 ASP 174
-309 ALA 172 LYS 175
-310 ASP 173 LYS 175
-311 ASP 173 THR 176
-312 ASP 174 THR 176
-313 ASP 174 ALA 177
-314 LYS 175 ALA 177
-315 LYS 175 ILE 178
-316 THR 176 ILE 178
-317 THR 176 GLU 179
-318 ALA 177 GLU 179
-319 ALA 177 SER 180
-320 ALA 177 ALA 181
-321 ILE 178 SER 180
-322 ILE 178 ALA 181
-323 ILE 178 LEU 182
-324 GLU 179 ALA 181
-325 GLU 179 LEU 182
-326 SER 180 LEU 182
-327 SER 180 THR 183
-328 SER 180 ALA 184
-329 ALA 181 THR 183
-330 ALA 181 ALA 184
-331 ALA 181 LEU 185
-332 LEU 182 ALA 184
-333 LEU 182 LEU 185
-334 THR 183 LEU 185
-335 THR 183 GLU 186
-336 THR 183 THR 187
-337 ALA 184 GLU 186
-338 ALA 184 THR 187
-339 ALA 184 ALA 188
-340 LEU 185 THR 187
-341 LEU 185 ALA 188
-342 GLU 186 ALA 188
-343 GLU 186 LEU 189
-344 THR 187 LEU 189
-345 THR 187 LYS 190
-346 ALA 188 LYS 190
-347 LEU 189 GLY 191
-348 GLY 191 ASP 193
-349 GLU 192 LYS 194
-350 ASP 193 ALA 195
-351 ASP 193 ALA 196
-352 LYS 194 ALA 196
-353 LYS 194 ILE 197
-354 LYS 194 GLU 198
-355 ALA 195 ILE 197
-356 ALA 195 GLU 198
-357 ALA 195 ALA 199
-358 ALA 196 GLU 198
-359 ALA 196 ALA 199
-360 ALA 196 LYS 200
-361 ILE 197 ALA 199
-362 ILE 197 LYS 200
-363 ILE 197 MET 201
-364 GLU 198 LYS 200
-365 GLU 198 MET 201
-366 ALA 199 MET 201
-367 ALA 199 GLN 202
-368 LYS 200 GLN 202
-369 LYS 200 GLU 203
-370 MET 201 GLU 203
-371 MET 201 LEU 204
-372 MET 201 ALA 205
-373 GLN 202 LEU 204
-374 GLN 202 ALA 205
-375 GLN 202 GLN 206
-376 GLU 203 ALA 205
-377 GLU 203 GLN 206
-378 LEU 204 GLN 206
-379 LEU 204 VAL 207
-380 ALA 205 VAL 207
-381 GLN 206 SER 208
-382 VAL 207 GLN 209
-383 SER 208 LYS 210
-384 SER 208 LEU 211
-385 GLN 209 LEU 211
-386 GLN 209 MET 212
-387 LYS 210 MET 212
-388 LYS 210 GLU 213
-389 LYS 210 ILE 214
-390 LEU 211 GLU 213
-391 LEU 211 ILE 214
-392 LEU 211 ALA 215
-393 MET 212 ILE 214
-394 MET 212 ALA 215
-395 GLU 213 ALA 215
- Hairpins:
-
-SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16
-THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18
-
-ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92
-ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94
-Constants of electrostatic interaction energy expression.
- 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
- 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
- 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
- Total average electrostatic energy: -212.622191993633
- VDW energy between peptide-group centers: -391.472729480037
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.38390
- 2 VAL 7 ASN 28 -0.50799
- 3 VAL 7 THR 29 -0.50452
- 4 PRO 9 LYS 27 -0.38199
- 5 LEU 10 ALA 26 -0.41383
- 6 LEU 10 GLN 55 -0.48064
- 7 SER 11 ILE 25 -0.64435
- 8 SER 11 GLN 55 -0.94726
- 9 LEU 12 THR 23 -0.46890
- 10 LEU 12 LEU 24 -0.37251
- 11 LEU 12 LEU 54 -0.73104
- 12 GLY 13 MET 21 -0.36431
- 13 GLY 13 THR 22 -0.46900
- 14 GLY 13 VAL 53 -0.58617
- 15 ILE 14 MET 21 -0.43504
- 16 GLU 15 GLY 19 -0.37034
- 17 GLU 15 VAL 20 -0.85667
- 18 THR 16 GLY 18 -0.96333
- 19 GLY 19 ARG 60 -0.60405
- 20 VAL 20 LYS 59 -0.40709
- 21 VAL 20 ARG 60 -0.53041
- 22 PRO 32 ILE 91 -0.36266
- 23 THR 33 ASP 90 -0.50568
- 24 LYS 34 THR 88 -0.30229
- 25 LYS 34 PHE 89 -0.50665
- 26 HIS 35 THR 88 -0.47629
- 27 SER 36 VAL 87 -0.35799
- 28 PHE 39 ARG 219 -0.63263
- 29 SER 40 LEU 220 -0.38245
- 30 THR 41 LEU 220 -0.34106
- 31 GLU 43 ASN 45 -0.87463
- 32 GLU 43 PRO 79 -0.44559
- 33 SER 47 ASP 73 -0.34794
- 34 SER 47 GLY 74 -0.33534
- 35 ALA 48 LEU 72 -0.49126
- 36 VAL 49 THR 223 -0.78836
- 37 SER 50 PHE 70 -0.88122
- 38 ILE 51 GLN 69 -0.99630
- 39 HIS 52 GLY 68 -0.53549
- 40 VAL 53 SER 66 -0.71787
- 41 LEU 54 ASN 64 -0.32393
- 42 LEU 54 LYS 65 -0.50824
- 43 GLN 55 ASN 64 -0.31711
- 44 ARG 60 ALA 62 -0.92529
- 45 ALA 61 ASP 63 -1.00217
- 46 ILE 85 ALA 101 -0.34435
- 47 GLU 86 ALA 101 -0.34649
- 48 PHE 89 HIS 98 -0.38829
- 49 ASP 90 LEU 97 -0.58050
- 50 ILE 91 GLY 95 -0.43530
- 51 ILE 91 ILE 96 -0.46111
- 52 ASP 92 ASP 94 -0.83231
- 53 GLY 95 LYS 115 -0.34414
- 54 ILE 96 ILE 114 -0.36875
- 55 LEU 97 THR 113 -0.60074
- 56 HIS 98 ILE 112 -0.65283
- 57 VAL 99 LYS 111 -0.54013
- 58 SER 100 GLU 109 -0.33279
- 59 SER 100 GLN 110 -0.56175
- 60 LYS 102 GLY 107 -0.38859
- 61 ASP 103 ASN 105 -0.78869
- 62 LYS 115 SER 117 -0.85983
- 63 LEU 120 GLU 124 -0.43461
- 64 ASN 121 ASP 123 -0.99340
- 65 ASN 121 GLU 124 -0.56861
- 66 GLU 122 GLU 124 -1.35401
- 67 GLU 122 ILE 125 -0.63708
- 68 ASP 123 ILE 125 -1.35298
- 69 ASP 123 GLN 126 -0.64001
- 70 GLU 124 GLN 126 -1.70275
- 71 GLU 124 LYS 127 -0.68315
- 72 ILE 125 LYS 127 -1.23364
- 73 ILE 125 MET 128 -0.34549
- 74 GLN 126 MET 128 -0.99580
- 75 GLN 126 VAL 129 -0.54312
- 76 LYS 127 VAL 129 -1.50481
- 77 LYS 127 ARG 130 -0.50865
- 78 MET 128 ARG 130 -0.81397
- 79 MET 128 ASP 131 -0.47128
- 80 VAL 129 ASP 131 -1.16047
- 81 VAL 129 ALA 132 -0.34026
- 82 ARG 130 ALA 132 -0.65950
- 83 ARG 130 GLU 133 -0.31973
- 84 ASP 131 GLU 133 -1.36537
- 85 ASP 131 ALA 134 -0.42930
- 86 ALA 132 ALA 134 -0.86786
- 87 ALA 132 ASN 135 -0.46829
- 88 GLU 133 ASN 135 -1.14673
- 89 ASN 135 GLU 137 -1.41024
- 90 ASN 135 ALA 138 -0.55898
- 91 ALA 136 ALA 138 -0.98754
- 92 ALA 136 ASP 139 -0.44945
- 93 GLU 137 ASP 139 -1.32867
- 94 GLU 137 ARG 140 -0.47512
- 95 ALA 138 ARG 140 -1.12784
- 96 ALA 138 LYS 141 -0.61064
- 97 ASP 139 LYS 141 -1.37226
- 98 ASP 139 PHE 142 -0.52930
- 99 ARG 140 PHE 142 -0.93214
-100 ARG 140 GLU 143 -0.56964
-101 LYS 141 GLU 143 -1.55209
-102 LYS 141 GLU 144 -0.40266
-103 PHE 142 GLU 144 -0.79008
-104 PHE 142 LEU 145 -0.33129
-105 GLU 143 LEU 145 -1.33630
-106 GLU 143 VAL 146 -0.39103
-107 GLU 144 VAL 146 -0.79239
-108 GLU 144 GLN 147 -0.37214
-109 LEU 145 GLN 147 -1.10666
-110 LEU 145 THR 148 -0.43451
-111 VAL 146 THR 148 -0.80397
-112 VAL 146 ARG 149 -0.47062
-113 GLN 147 ARG 149 -1.15859
-114 GLN 147 ASN 150 -0.39880
-115 THR 148 ASN 150 -0.84544
-116 ARG 149 GLN 151 -1.21541
-117 ARG 149 GLY 152 -0.43321
-118 ASN 150 GLY 152 -1.03601
-119 ASN 150 ASP 153 -0.37029
-120 GLN 151 ASP 153 -1.16393
-121 GLN 151 HIS 154 -0.57826
-122 GLY 152 HIS 154 -1.62976
-123 GLY 152 LEU 155 -0.79934
-124 ASP 153 LEU 155 -1.36123
-125 ASP 153 LEU 156 -0.66825
-126 HIS 154 LEU 156 -1.24725
-127 HIS 154 HIS 157 -0.64930
-128 LEU 155 HIS 157 -1.10628
-129 LEU 155 SER 158 -0.51837
-130 LEU 156 SER 158 -0.91567
-131 LEU 156 THR 159 -0.45670
-132 HIS 157 THR 159 -0.88567
-133 SER 158 ARG 160 -0.58968
-134 SER 158 LYS 161 -0.42229
-135 THR 159 LYS 161 -1.42513
-136 THR 159 GLN 162 -0.37229
-137 ARG 160 GLN 162 -0.57865
-138 LYS 161 VAL 163 -1.18750
-139 LYS 161 GLU 164 -0.50018
-140 GLN 162 GLU 164 -1.10796
-141 GLN 162 GLU 165 -0.44571
-142 VAL 163 GLU 165 -1.37307
-143 VAL 163 ALA 166 -0.44957
-144 GLU 164 ALA 166 -1.03734
-145 ALA 166 ASP 168 -0.88111
-146 ALA 166 LYS 169 -0.42569
-147 GLY 167 LYS 169 -0.65005
-148 PRO 171 ASP 173 -1.27557
-149 PRO 171 ASP 174 -0.69550
-150 ALA 172 ASP 174 -1.45112
-151 ALA 172 LYS 175 -0.52381
-152 ASP 173 LYS 175 -0.90805
-153 ASP 174 THR 176 -0.79585
-154 ASP 174 ALA 177 -0.34230
-155 LYS 175 ALA 177 -0.96185
-156 LYS 175 ILE 178 -0.42716
-157 THR 176 ILE 178 -0.98375
-158 THR 176 GLU 179 -0.36710
-159 ALA 177 GLU 179 -0.97539
-160 ALA 177 SER 180 -0.45361
-161 ILE 178 SER 180 -1.22138
-162 ILE 178 ALA 181 -0.56588
-163 GLU 179 ALA 181 -1.17256
-164 GLU 179 LEU 182 -0.46844
-165 SER 180 LEU 182 -1.04937
-166 SER 180 THR 183 -0.44986
-167 ALA 181 THR 183 -1.10851
-168 ALA 181 ALA 184 -0.51398
-169 LEU 182 ALA 184 -1.18170
-170 LEU 182 LEU 185 -0.51867
-171 THR 183 LEU 185 -1.17232
-172 THR 183 GLU 186 -0.48578
-173 ALA 184 GLU 186 -1.25392
-174 ALA 184 THR 187 -0.68622
-175 LEU 185 THR 187 -1.51540
-176 LEU 185 ALA 188 -0.64651
-177 GLU 186 ALA 188 -1.15926
-178 GLU 186 LEU 189 -0.37335
-179 THR 187 LEU 189 -1.06374
-180 ALA 188 LYS 190 -0.64259
-181 ASP 193 ALA 195 -0.96226
-182 ASP 193 ALA 196 -0.38828
-183 LYS 194 ALA 196 -1.22297
-184 LYS 194 ILE 197 -0.60426
-185 ALA 195 ILE 197 -1.27998
-186 ALA 195 GLU 198 -0.83645
-187 ALA 196 GLU 198 -1.51060
-188 ALA 196 ALA 199 -0.61069
-189 ILE 197 ALA 199 -1.06097
-190 ILE 197 LYS 200 -0.55715
-191 GLU 198 LYS 200 -1.25957
-192 GLU 198 MET 201 -0.40394
-193 ALA 199 MET 201 -0.84889
-194 ALA 199 GLN 202 -0.37587
-195 LYS 200 GLN 202 -1.44373
-196 LYS 200 GLU 203 -0.52057
-197 MET 201 GLU 203 -1.21489
-198 MET 201 LEU 204 -0.59837
-199 GLN 202 LEU 204 -1.73001
-200 GLN 202 ALA 205 -0.85698
-201 GLU 203 ALA 205 -1.41776
-202 GLU 203 GLN 206 -0.38042
-203 LEU 204 GLN 206 -0.90522
-204 LEU 204 VAL 207 -0.30375
-205 ALA 205 VAL 207 -0.54136
-206 SER 208 LYS 210 -1.10901
-207 SER 208 LEU 211 -0.51148
-208 GLN 209 LEU 211 -1.03455
-209 GLN 209 MET 212 -0.42529
-210 LYS 210 MET 212 -1.19346
-211 LYS 210 GLU 213 -0.50003
-212 LEU 211 GLU 213 -1.29942
-213 LEU 211 ILE 214 -0.84683
-214 MET 212 ILE 214 -1.58422
-215 MET 212 ALA 215 -0.61968
-216 GLU 213 ALA 215 -0.95842
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.38390
- 2 VAL 7 ASN 28 -0.50799
- 3 PRO 9 LYS 27 -0.38199
- 4 LEU 10 ALA 26 -0.41383
- 5 SER 11 ILE 25 -0.64435
- 6 SER 11 GLN 55 -0.94726
- 7 LEU 12 THR 23 -0.46890
- 8 LEU 12 LEU 54 -0.73104
- 9 GLY 13 THR 22 -0.46900
- 10 GLY 13 VAL 53 -0.58617
- 11 ILE 14 MET 21 -0.43504
- 12 GLU 15 VAL 20 -0.85667
- 13 THR 16 GLY 18 -0.96333
- 14 GLY 19 ARG 60 -0.60405
- 15 VAL 20 LYS 59 -0.40709
- 16 PRO 32 ILE 91 -0.36266
- 17 THR 33 ASP 90 -0.50568
- 18 LYS 34 PHE 89 -0.50665
- 19 HIS 35 THR 88 -0.47629
- 20 SER 36 VAL 87 -0.35799
- 21 PHE 39 ARG 219 -0.63263
- 22 SER 40 LEU 220 -0.38245
- 23 GLU 43 ASN 45 -0.87463
- 24 GLU 43 PRO 79 -0.44559
- 25 SER 47 ASP 73 -0.34794
- 26 ALA 48 LEU 72 -0.49126
- 27 VAL 49 THR 223 -0.78836
- 28 SER 50 PHE 70 -0.88122
- 29 ILE 51 GLN 69 -0.99630
- 30 HIS 52 GLY 68 -0.53549
- 31 VAL 53 SER 66 -0.71787
- 32 LEU 54 LYS 65 -0.50824
- 33 GLN 55 ASN 64 -0.31711
- 34 ARG 60 ALA 62 -0.92529
- 35 ALA 61 ASP 63 -1.00217
- 36 GLU 86 ALA 101 -0.34649
- 37 PHE 89 HIS 98 -0.38829
- 38 ASP 90 LEU 97 -0.58050
- 39 ILE 91 ILE 96 -0.46111
- 40 ASP 92 ASP 94 -0.83231
- 41 GLY 95 LYS 115 -0.34414
- 42 ILE 96 ILE 114 -0.36875
- 43 LEU 97 THR 113 -0.60074
- 44 HIS 98 ILE 112 -0.65283
- 45 VAL 99 LYS 111 -0.54013
- 46 SER 100 GLN 110 -0.56175
- 47 LYS 102 GLY 107 -0.38859
- 48 ASP 103 ASN 105 -0.78869
- 49 LYS 115 SER 117 -0.85983
- 50 LEU 120 GLU 124 -0.43461
- 51 ASN 121 ASP 123 -0.99340
- 52 ASN 121 GLU 124 -0.56861
- 53 GLU 122 GLU 124 -1.35401
- 54 GLU 122 ILE 125 -0.63708
- 55 ASP 123 ILE 125 -1.35298
- 56 ASP 123 GLN 126 -0.64001
- 57 GLU 124 GLN 126 -1.70275
- 58 GLU 124 LYS 127 -0.68315
- 59 ILE 125 LYS 127 -1.23364
- 60 ILE 125 MET 128 -0.34549
- 61 GLN 126 MET 128 -0.99580
- 62 GLN 126 VAL 129 -0.54312
- 63 LYS 127 VAL 129 -1.50481
- 64 LYS 127 ARG 130 -0.50865
- 65 MET 128 ARG 130 -0.81397
- 66 MET 128 ASP 131 -0.47128
- 67 VAL 129 ASP 131 -1.16047
- 68 VAL 129 ALA 132 -0.34026
- 69 ARG 130 ALA 132 -0.65950
- 70 ARG 130 GLU 133 -0.31973
- 71 ASP 131 GLU 133 -1.36537
- 72 ASP 131 ALA 134 -0.42930
- 73 ALA 132 ALA 134 -0.86786
- 74 ALA 132 ASN 135 -0.46829
- 75 GLU 133 ASN 135 -1.14673
- 76 ASN 135 GLU 137 -1.41024
- 77 ASN 135 ALA 138 -0.55898
- 78 ALA 136 ALA 138 -0.98754
- 79 ALA 136 ASP 139 -0.44945
- 80 GLU 137 ASP 139 -1.32867
- 81 GLU 137 ARG 140 -0.47512
- 82 ALA 138 ARG 140 -1.12784
- 83 ALA 138 LYS 141 -0.61064
- 84 ASP 139 LYS 141 -1.37226
- 85 ASP 139 PHE 142 -0.52930
- 86 ARG 140 PHE 142 -0.93214
- 87 ARG 140 GLU 143 -0.56964
- 88 LYS 141 GLU 143 -1.55209
- 89 LYS 141 GLU 144 -0.40266
- 90 PHE 142 GLU 144 -0.79008
- 91 PHE 142 LEU 145 -0.33129
- 92 GLU 143 LEU 145 -1.33630
- 93 GLU 143 VAL 146 -0.39103
- 94 GLU 144 VAL 146 -0.79239
- 95 GLU 144 GLN 147 -0.37214
- 96 LEU 145 GLN 147 -1.10666
- 97 LEU 145 THR 148 -0.43451
- 98 VAL 146 THR 148 -0.80397
- 99 VAL 146 ARG 149 -0.47062
-100 GLN 147 ARG 149 -1.15859
-101 GLN 147 ASN 150 -0.39880
-102 THR 148 ASN 150 -0.84544
-103 ARG 149 GLN 151 -1.21541
-104 ARG 149 GLY 152 -0.43321
-105 ASN 150 GLY 152 -1.03601
-106 ASN 150 ASP 153 -0.37029
-107 GLN 151 ASP 153 -1.16393
-108 GLN 151 HIS 154 -0.57826
-109 GLY 152 HIS 154 -1.62976
-110 GLY 152 LEU 155 -0.79934
-111 ASP 153 LEU 155 -1.36123
-112 ASP 153 LEU 156 -0.66825
-113 HIS 154 LEU 156 -1.24725
-114 HIS 154 HIS 157 -0.64930
-115 LEU 155 HIS 157 -1.10628
-116 LEU 155 SER 158 -0.51837
-117 LEU 156 SER 158 -0.91567
-118 LEU 156 THR 159 -0.45670
-119 HIS 157 THR 159 -0.88567
-120 SER 158 ARG 160 -0.58968
-121 SER 158 LYS 161 -0.42229
-122 THR 159 LYS 161 -1.42513
-123 THR 159 GLN 162 -0.37229
-124 ARG 160 GLN 162 -0.57865
-125 LYS 161 VAL 163 -1.18750
-126 LYS 161 GLU 164 -0.50018
-127 GLN 162 GLU 164 -1.10796
-128 GLN 162 GLU 165 -0.44571
-129 VAL 163 GLU 165 -1.37307
-130 VAL 163 ALA 166 -0.44957
-131 GLU 164 ALA 166 -1.03734
-132 ALA 166 ASP 168 -0.88111
-133 ALA 166 LYS 169 -0.42569
-134 GLY 167 LYS 169 -0.65005
-135 PRO 171 ASP 173 -1.27557
-136 PRO 171 ASP 174 -0.69550
-137 ALA 172 ASP 174 -1.45112
-138 ALA 172 LYS 175 -0.52381
-139 ASP 173 LYS 175 -0.90805
-140 ASP 174 THR 176 -0.79585
-141 ASP 174 ALA 177 -0.34230
-142 LYS 175 ALA 177 -0.96185
-143 LYS 175 ILE 178 -0.42716
-144 THR 176 ILE 178 -0.98375
-145 THR 176 GLU 179 -0.36710
-146 ALA 177 GLU 179 -0.97539
-147 ALA 177 SER 180 -0.45361
-148 ILE 178 SER 180 -1.22138
-149 ILE 178 ALA 181 -0.56588
-150 GLU 179 ALA 181 -1.17256
-151 GLU 179 LEU 182 -0.46844
-152 SER 180 LEU 182 -1.04937
-153 SER 180 THR 183 -0.44986
-154 ALA 181 THR 183 -1.10851
-155 ALA 181 ALA 184 -0.51398
-156 LEU 182 ALA 184 -1.18170
-157 LEU 182 LEU 185 -0.51867
-158 THR 183 LEU 185 -1.17232
-159 THR 183 GLU 186 -0.48578
-160 ALA 184 GLU 186 -1.25392
-161 ALA 184 THR 187 -0.68622
-162 LEU 185 THR 187 -1.51540
-163 LEU 185 ALA 188 -0.64651
-164 GLU 186 ALA 188 -1.15926
-165 GLU 186 LEU 189 -0.37335
-166 THR 187 LEU 189 -1.06374
-167 ALA 188 LYS 190 -0.64259
-168 ASP 193 ALA 195 -0.96226
-169 ASP 193 ALA 196 -0.38828
-170 LYS 194 ALA 196 -1.22297
-171 LYS 194 ILE 197 -0.60426
-172 ALA 195 ILE 197 -1.27998
-173 ALA 195 GLU 198 -0.83645
-174 ALA 196 GLU 198 -1.51060
-175 ALA 196 ALA 199 -0.61069
-176 ILE 197 ALA 199 -1.06097
-177 ILE 197 LYS 200 -0.55715
-178 GLU 198 LYS 200 -1.25957
-179 GLU 198 MET 201 -0.40394
-180 ALA 199 MET 201 -0.84889
-181 ALA 199 GLN 202 -0.37587
-182 LYS 200 GLN 202 -1.44373
-183 LYS 200 GLU 203 -0.52057
-184 MET 201 GLU 203 -1.21489
-185 MET 201 LEU 204 -0.59837
-186 GLN 202 LEU 204 -1.73001
-187 GLN 202 ALA 205 -0.85698
-188 GLU 203 ALA 205 -1.41776
-189 GLU 203 GLN 206 -0.38042
-190 LEU 204 GLN 206 -0.90522
-191 LEU 204 VAL 207 -0.30375
-192 ALA 205 VAL 207 -0.54136
-193 SER 208 LYS 210 -1.10901
-194 SER 208 LEU 211 -0.51148
-195 GLN 209 LEU 211 -1.03455
-196 GLN 209 MET 212 -0.42529
-197 LYS 210 MET 212 -1.19346
-198 LYS 210 GLU 213 -0.50003
-199 LEU 211 GLU 213 -1.29942
-200 LEU 211 ILE 214 -0.84683
-201 MET 212 ILE 214 -1.58422
-202 MET 212 ALA 215 -0.61968
-203 GLU 213 ALA 215 -0.95842
-Helix 1 121 135
-Helix 2 136 151
-Helix 3 152 160
-Helix 4 173 190
-Helix 5 193 208
-Helix 6 209 215
-antiparallel beta 1 8 11 27 24
-antiparallel beta 2 10 13 55 52
-antiparallel beta 3 11 15 23 19
-antiparallel beta 4 31 36 91 86
-antiparallel beta 5 49 52 70 67
-antiparallel beta 6 52 55 66 63
-antiparallel beta 7 88 91 98 95
-antiparallel beta 8 94 100 115 109
- UNRES seq:
- beta 9 12 28 25
- beta 11 14 56 53
- beta 12 16 24 20
- beta 32 37 92 87
- beta 50 53 71 68
- beta 53 56 67 64
- beta 89 92 99 96
- beta 95 101 116 110
- helix 122 136
- helix 137 152
- helix 153 161
- helix 174 191
- helix 194 209
- helix 210 216
-
-
-=================================== Timing ===================================
-
- MD calculations setup: 1.05469E+00
- Energy & gradient evaluation: 3.09230E+02
- Stochastic MD setup: 0.00000E+00
- Stochastic MD step setup: 0.00000E+00
- MD steps: 3.29855E+02
-
-
-============================ End of MD calculation ===========================
-CG processor 0 is finishing work.
- Total wall clock time 330.933593750000 sec
projects / unres.git / blobdiff