+++ /dev/null
---------------------------------------------------------------------------------
- FILE ASSIGNMENT
---------------------------------------------------------------------------------
- Input file : 1DKZ-gab-ene.inp
- Output file : 1DKZ-gab-ene.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.
-
-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= 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 correlatkion)
-WTURN3= 1.687220 (turns, 3rd order)
-WTURN4= 0.662300 (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.
-********************************************************************************
-
-
-Energy evaluation or minimization calculation.
-
-********************************************************************************
-
- Time for energy evaluation 2.343750000000000E-002
-
-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= 7.153400D-01 (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= 1.985990D+00 (torsional)
-ETORSD= 1.149800E+01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -1.023075E+03 WEIGHT= 4.288700D-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= 1.603600D-01 (electrostatic-local)
-ETURN3= 2.530101E+02 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 3.390650E+00 WEIGHT= 6.623000D-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= 4.247936E+04 (total)
-PP contact map:
- 1 VAL 2 LEU 4
- 2 ASP 6 THR 29
- 3 ASP 6 THR 30
- 4 VAL 7 PRO 9
- 5 VAL 7 LYS 27
- 6 VAL 7 ASN 28
- 7 VAL 7 THR 29
- 8 VAL 7 THR 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 GLY 19
- 40 GLU 15 VAL 20
- 41 GLU 15 MET 21
- 42 THR 16 GLY 18
- 43 THR 16 GLY 19
- 44 THR 16 ARG 219
- 45 THR 16 LEU 220
- 46 THR 16 LEU 221
- 47 MET 17 GLY 19
- 48 GLY 18 VAL 20
- 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 VAL 38 GLN 84
- 75 VAL 38 ILE 85
- 76 VAL 38 GLU 86
- 77 PHE 39 PRO 83
- 78 PHE 39 GLN 84
- 79 PHE 39 ILE 85
- 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 GLN 46 ILE 75
-105 SER 47 LEU 72
-106 SER 47 ASP 73
-107 SER 47 GLY 74
-108 ALA 48 ASN 71
-109 ALA 48 LEU 72
-110 ALA 48 LEU 222
-111 VAL 49 PHE 70
-112 VAL 49 ASN 71
-113 VAL 49 LEU 221
-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 LEU 67
-122 HIS 52 GLY 68
-123 VAL 53 LYS 65
-124 VAL 53 SER 66
-125 VAL 53 LEU 67
-126 LEU 54 ASN 64
-127 LEU 54 LYS 65
-128 LEU 54 SER 66
-129 GLN 55 ASN 64
-130 GLY 56 ARG 58
-131 GLU 57 LYS 59
-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 GLN 84 LYS 102
-148 GLN 84 ASP 103
-149 ILE 85 ALA 101
-150 ILE 85 LYS 102
-151 ILE 85 ASP 103
-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 ASP 123 LYS 127
-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 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 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 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 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 THR 159 LYS 161
-289 THR 159 GLN 162
-290 ARG 160 GLN 162
-291 ARG 160 VAL 163
-292 LYS 161 VAL 163
-293 LYS 161 GLU 164
-294 GLN 162 GLU 164
-295 GLN 162 GLU 165
-296 VAL 163 GLU 165
-297 VAL 163 ALA 166
-298 GLU 164 ALA 166
-299 GLU 165 GLY 167
-300 ALA 166 ASP 168
-301 ALA 166 LYS 169
-302 GLY 167 LYS 169
-303 ASP 168 LEU 170
-304 LEU 170 ALA 172
-305 LEU 170 ASP 174
-306 PRO 171 ASP 173
-307 PRO 171 ASP 174
-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 ASP 174 ILE 178
-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 ILE 178 SER 180
-322 ILE 178 ALA 181
-323 GLU 179 ALA 181
-324 GLU 179 LEU 182
-325 SER 180 LEU 182
-326 SER 180 THR 183
-327 SER 180 ALA 184
-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 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 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 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: -205.777318058350
- VDW energy between peptide-group centers: -424.035379958433
-
- Electrostatic contacts before pruning:
- 1 ASP 6 THR 30 -0.48153
- 2 VAL 7 ASN 28 -0.62398
- 3 VAL 7 THR 29 -0.57193
- 4 THR 8 LYS 27 -0.38379
- 5 PRO 9 LYS 27 -0.44119
- 6 LEU 10 ALA 26 -0.44236
- 7 LEU 10 GLN 55 -0.36323
- 8 SER 11 ILE 25 -0.54191
- 9 SER 11 GLN 55 -0.47476
- 10 LEU 12 THR 23 -0.70461
- 11 LEU 12 LEU 24 -0.54423
- 12 LEU 12 LEU 54 -0.46928
- 13 GLY 13 MET 21 -0.30522
- 14 GLY 13 THR 22 -0.60224
- 15 GLY 13 VAL 53 -0.60160
- 16 ILE 14 MET 21 -0.51763
- 17 ILE 14 HIS 52 -0.33948
- 18 GLU 15 VAL 20 -0.41083
- 19 THR 16 GLY 18 -0.51228
- 20 THR 16 LEU 220 -0.45494
- 21 GLY 19 ARG 60 -0.51578
- 22 VAL 20 LYS 59 -0.53760
- 23 VAL 20 ARG 60 -0.97805
- 24 PRO 32 ILE 91 -0.44711
- 25 THR 33 ASP 90 -0.56322
- 26 LYS 34 PHE 89 -0.50822
- 27 HIS 35 THR 88 -0.56082
- 28 SER 36 VAL 87 -0.46280
- 29 GLN 37 GLU 86 -0.55225
- 30 VAL 38 GLN 84 -0.32796
- 31 VAL 38 ILE 85 -0.69183
- 32 PHE 39 GLN 84 -0.42928
- 33 PHE 39 ARG 219 -0.50536
- 34 SER 40 LEU 220 -0.58089
- 35 THR 41 ARG 80 -0.37224
- 36 THR 41 LEU 220 -0.69371
- 37 GLU 43 ASN 45 -0.65532
- 38 GLU 43 PRO 79 -0.33314
- 39 ASP 44 ALA 78 -0.43076
- 40 SER 47 ASP 73 -0.48730
- 41 SER 47 GLY 74 -0.33718
- 42 ALA 48 LEU 72 -0.48701
- 43 VAL 49 ASN 71 -0.43151
- 44 VAL 49 LEU 222 -0.43100
- 45 SER 50 PHE 70 -0.51669
- 46 ILE 51 GLN 69 -0.42881
- 47 HIS 52 GLY 68 -0.52354
- 48 VAL 53 SER 66 -0.50714
- 49 LEU 54 ASN 64 -0.33303
- 50 LEU 54 LYS 65 -0.54759
- 51 GLN 55 ASN 64 -0.57742
- 52 ARG 60 ALA 62 -0.86353
- 53 ALA 61 ASP 63 -0.84588
- 54 PRO 79 GLY 81 -0.52123
- 55 GLN 84 ASP 103 -0.41783
- 56 ILE 85 ALA 101 -0.40253
- 57 ILE 85 LYS 102 -0.51658
- 58 GLU 86 ALA 101 -0.55297
- 59 VAL 87 SER 100 -0.51904
- 60 THR 88 VAL 99 -0.43799
- 61 PHE 89 HIS 98 -0.54664
- 62 ASP 90 LEU 97 -0.66458
- 63 ILE 91 GLY 95 -0.42825
- 64 ILE 91 ILE 96 -0.39615
- 65 ASP 92 ASP 94 -1.00835
- 66 ILE 96 ILE 114 -0.43048
- 67 LEU 97 THR 113 -0.53544
- 68 HIS 98 ILE 112 -0.46640
- 69 VAL 99 LYS 111 -0.50822
- 70 SER 100 GLN 110 -0.47894
- 71 ALA 101 GLU 109 -0.44947
- 72 LYS 102 GLY 107 -0.34632
- 73 LYS 102 LYS 108 -0.50521
- 74 ASP 103 ASN 105 -0.68064
- 75 ASP 103 SER 106 -0.45487
- 76 LYS 104 SER 106 -0.90051
- 77 LYS 115 SER 117 -0.83832
- 78 LEU 120 GLU 124 -0.31301
- 79 ASN 121 ASP 123 -0.88420
- 80 ASN 121 GLU 124 -0.43123
- 81 GLU 122 GLU 124 -1.07536
- 82 GLU 122 ILE 125 -0.40287
- 83 ASP 123 ILE 125 -1.21680
- 84 ASP 123 GLN 126 -0.51110
- 85 GLU 124 GLN 126 -1.28072
- 86 GLU 124 LYS 127 -0.54464
- 87 ILE 125 LYS 127 -1.11567
- 88 ILE 125 MET 128 -0.39209
- 89 GLN 126 MET 128 -0.92208
- 90 GLN 126 VAL 129 -0.43525
- 91 LYS 127 VAL 129 -1.20678
- 92 LYS 127 ARG 130 -0.48832
- 93 MET 128 ARG 130 -0.96532
- 94 MET 128 ASP 131 -0.41644
- 95 VAL 129 ASP 131 -0.93679
- 96 VAL 129 ALA 132 -0.35918
- 97 ARG 130 ALA 132 -0.92723
- 98 ARG 130 GLU 133 -0.48068
- 99 ASP 131 GLU 133 -1.32930
-100 ASP 131 ALA 134 -0.55223
-101 ALA 132 ALA 134 -1.06036
-102 ALA 132 ASN 135 -0.50326
-103 GLU 133 ASN 135 -0.91233
-104 ASN 135 GLU 137 -0.89703
-105 ASN 135 ALA 138 -0.40686
-106 ALA 136 ALA 138 -0.96453
-107 ALA 136 ASP 139 -0.45546
-108 GLU 137 ASP 139 -1.20675
-109 GLU 137 ARG 140 -0.46331
-110 ALA 138 ARG 140 -1.12598
-111 ALA 138 LYS 141 -0.50112
-112 ASP 139 LYS 141 -1.24474
-113 ASP 139 PHE 142 -0.52872
-114 ARG 140 PHE 142 -1.11173
-115 ARG 140 GLU 143 -0.40506
-116 LYS 141 GLU 143 -0.91955
-117 LYS 141 GLU 144 -0.42416
-118 PHE 142 GLU 144 -1.08396
-119 PHE 142 LEU 145 -0.40582
-120 GLU 143 LEU 145 -0.96154
-121 GLU 143 VAL 146 -0.45402
-122 GLU 144 VAL 146 -1.26998
-123 GLU 144 GLN 147 -0.52287
-124 LEU 145 GLN 147 -1.12320
-125 LEU 145 THR 148 -0.52237
-126 VAL 146 THR 148 -1.18267
-127 VAL 146 ARG 149 -0.49177
-128 GLN 147 ARG 149 -0.91175
-129 GLN 147 ASN 150 -0.42439
-130 THR 148 ASN 150 -1.03448
-131 THR 148 GLN 151 -0.45097
-132 ARG 149 GLN 151 -1.06687
-133 ARG 149 GLY 152 -0.49905
-134 ASN 150 GLY 152 -1.20618
-135 ASN 150 ASP 153 -0.45047
-136 GLN 151 ASP 153 -1.03738
-137 GLN 151 HIS 154 -0.45677
-138 GLY 152 HIS 154 -1.21193
-139 GLY 152 LEU 155 -0.53425
-140 ASP 153 LEU 155 -1.13349
-141 ASP 153 LEU 156 -0.49915
-142 HIS 154 LEU 156 -1.03643
-143 HIS 154 HIS 157 -0.49236
-144 LEU 155 HIS 157 -0.92322
-145 LEU 155 SER 158 -0.42356
-146 LEU 156 SER 158 -0.81175
-147 LEU 156 THR 159 -0.33269
-148 HIS 157 THR 159 -0.86288
-149 HIS 157 ARG 160 -0.33965
-150 SER 158 ARG 160 -1.01024
-151 SER 158 LYS 161 -0.43933
-152 THR 159 LYS 161 -1.11833
-153 THR 159 GLN 162 -0.46654
-154 ARG 160 GLN 162 -1.02320
-155 ARG 160 VAL 163 -0.33196
-156 LYS 161 VAL 163 -0.87280
-157 LYS 161 GLU 164 -0.40854
-158 GLN 162 GLU 164 -1.16265
-159 GLN 162 GLU 165 -0.51590
-160 VAL 163 GLU 165 -1.07955
-161 VAL 163 ALA 166 -0.42056
-162 GLU 164 ALA 166 -0.94489
-163 ALA 166 ASP 168 -0.75938
-164 ALA 166 LYS 169 -0.36082
-165 GLY 167 LYS 169 -0.67846
-166 PRO 171 ASP 173 -0.85728
-167 PRO 171 ASP 174 -0.38762
-168 ALA 172 ASP 174 -1.00456
-169 ALA 172 LYS 175 -0.39583
-170 ASP 173 LYS 175 -0.89271
-171 ASP 173 THR 176 -0.34005
-172 ASP 174 THR 176 -0.94135
-173 ASP 174 ALA 177 -0.44927
-174 LYS 175 ALA 177 -1.07799
-175 LYS 175 ILE 178 -0.45648
-176 THR 176 ILE 178 -0.85466
-177 THR 176 GLU 179 -0.34112
-178 ALA 177 GLU 179 -0.86231
-179 ALA 177 SER 180 -0.38344
-180 ILE 178 SER 180 -1.06367
-181 ILE 178 ALA 181 -0.51058
-182 GLU 179 ALA 181 -1.29930
-183 GLU 179 LEU 182 -0.46817
-184 SER 180 LEU 182 -1.01357
-185 SER 180 THR 183 -0.43819
-186 ALA 181 THR 183 -1.15971
-187 ALA 181 ALA 184 -0.55907
-188 LEU 182 ALA 184 -1.20882
-189 LEU 182 LEU 185 -0.48215
-190 THR 183 LEU 185 -1.00634
-191 THR 183 GLU 186 -0.38195
-192 ALA 184 GLU 186 -1.00258
-193 ALA 184 THR 187 -0.42253
-194 LEU 185 THR 187 -1.13975
-195 LEU 185 ALA 188 -0.44144
-196 GLU 186 ALA 188 -1.02675
-197 GLU 186 LEU 189 -0.30498
-198 THR 187 LEU 189 -0.94420
-199 ALA 188 LYS 190 -0.90521
-200 ASP 193 ALA 195 -0.94902
-201 ASP 193 ALA 196 -0.37531
-202 LYS 194 ALA 196 -1.05024
-203 LYS 194 ILE 197 -0.45793
-204 ALA 195 ILE 197 -1.11037
-205 ALA 195 GLU 198 -0.55402
-206 ALA 196 GLU 198 -1.23714
-207 ALA 196 ALA 199 -0.40849
-208 ILE 197 ALA 199 -0.94200
-209 ILE 197 LYS 200 -0.40355
-210 GLU 198 LYS 200 -1.10143
-211 GLU 198 MET 201 -0.49409
-212 ALA 199 MET 201 -1.12797
-213 ALA 199 GLN 202 -0.46874
-214 LYS 200 GLN 202 -1.15793
-215 LYS 200 GLU 203 -0.46329
-216 MET 201 GLU 203 -1.08873
-217 MET 201 LEU 204 -0.50083
-218 GLN 202 LEU 204 -1.22519
-219 GLN 202 ALA 205 -0.50545
-220 GLU 203 ALA 205 -1.16733
-221 GLU 203 GLN 206 -0.38911
-222 LEU 204 GLN 206 -0.86222
-223 LEU 204 VAL 207 -0.36876
-224 ALA 205 VAL 207 -0.70745
-225 SER 208 LYS 210 -0.96103
-226 SER 208 LEU 211 -0.45390
-227 GLN 209 LEU 211 -1.04268
-228 GLN 209 MET 212 -0.43188
-229 LYS 210 MET 212 -1.12113
-230 LYS 210 GLU 213 -0.42014
-231 LEU 211 GLU 213 -1.04594
-232 LEU 211 ILE 214 -0.48799
-233 MET 212 ILE 214 -1.02111
-234 MET 212 ALA 215 -0.48354
-235 GLU 213 ALA 215 -0.97261
-
- Electrostatic contacts after pruning:
- 1 ASP 6 THR 30 -0.48153
- 2 VAL 7 ASN 28 -0.62398
- 3 PRO 9 LYS 27 -0.44119
- 4 LEU 10 ALA 26 -0.44236
- 5 SER 11 ILE 25 -0.54191
- 6 SER 11 GLN 55 -0.47476
- 7 LEU 12 THR 23 -0.70461
- 8 LEU 12 LEU 54 -0.46928
- 9 GLY 13 THR 22 -0.60224
- 10 GLY 13 VAL 53 -0.60160
- 11 ILE 14 MET 21 -0.51763
- 12 ILE 14 HIS 52 -0.33948
- 13 GLU 15 VAL 20 -0.41083
- 14 THR 16 GLY 18 -0.51228
- 15 THR 16 LEU 220 -0.45494
- 16 VAL 20 ARG 60 -0.97805
- 17 PRO 32 ILE 91 -0.44711
- 18 THR 33 ASP 90 -0.56322
- 19 LYS 34 PHE 89 -0.50822
- 20 HIS 35 THR 88 -0.56082
- 21 SER 36 VAL 87 -0.46280
- 22 GLN 37 GLU 86 -0.55225
- 23 VAL 38 ILE 85 -0.69183
- 24 PHE 39 GLN 84 -0.42928
- 25 PHE 39 ARG 219 -0.50536
- 26 THR 41 ARG 80 -0.37224
- 27 THR 41 LEU 220 -0.69371
- 28 GLU 43 ASN 45 -0.65532
- 29 GLU 43 PRO 79 -0.33314
- 30 ASP 44 ALA 78 -0.43076
- 31 SER 47 ASP 73 -0.48730
- 32 ALA 48 LEU 72 -0.48701
- 33 VAL 49 ASN 71 -0.43151
- 34 VAL 49 LEU 222 -0.43100
- 35 SER 50 PHE 70 -0.51669
- 36 ILE 51 GLN 69 -0.42881
- 37 HIS 52 GLY 68 -0.52354
- 38 VAL 53 SER 66 -0.50714
- 39 LEU 54 LYS 65 -0.54759
- 40 GLN 55 ASN 64 -0.57742
- 41 ARG 60 ALA 62 -0.86353
- 42 ALA 61 ASP 63 -0.84588
- 43 PRO 79 GLY 81 -0.52123
- 44 GLN 84 ASP 103 -0.41783
- 45 ILE 85 LYS 102 -0.51658
- 46 GLU 86 ALA 101 -0.55297
- 47 VAL 87 SER 100 -0.51904
- 48 THR 88 VAL 99 -0.43799
- 49 PHE 89 HIS 98 -0.54664
- 50 ASP 90 LEU 97 -0.66458
- 51 ILE 91 GLY 95 -0.42825
- 52 ASP 92 ASP 94 -1.00835
- 53 ILE 96 ILE 114 -0.43048
- 54 LEU 97 THR 113 -0.53544
- 55 HIS 98 ILE 112 -0.46640
- 56 VAL 99 LYS 111 -0.50822
- 57 SER 100 GLN 110 -0.47894
- 58 ALA 101 GLU 109 -0.44947
- 59 LYS 102 LYS 108 -0.50521
- 60 ASP 103 ASN 105 -0.68064
- 61 ASP 103 SER 106 -0.45487
- 62 LYS 104 SER 106 -0.90051
- 63 LYS 115 SER 117 -0.83832
- 64 LEU 120 GLU 124 -0.31301
- 65 ASN 121 ASP 123 -0.88420
- 66 ASN 121 GLU 124 -0.43123
- 67 GLU 122 GLU 124 -1.07536
- 68 GLU 122 ILE 125 -0.40287
- 69 ASP 123 ILE 125 -1.21680
- 70 ASP 123 GLN 126 -0.51110
- 71 GLU 124 GLN 126 -1.28072
- 72 GLU 124 LYS 127 -0.54464
- 73 ILE 125 LYS 127 -1.11567
- 74 ILE 125 MET 128 -0.39209
- 75 GLN 126 MET 128 -0.92208
- 76 GLN 126 VAL 129 -0.43525
- 77 LYS 127 VAL 129 -1.20678
- 78 LYS 127 ARG 130 -0.48832
- 79 MET 128 ARG 130 -0.96532
- 80 MET 128 ASP 131 -0.41644
- 81 VAL 129 ASP 131 -0.93679
- 82 VAL 129 ALA 132 -0.35918
- 83 ARG 130 ALA 132 -0.92723
- 84 ARG 130 GLU 133 -0.48068
- 85 ASP 131 GLU 133 -1.32930
- 86 ASP 131 ALA 134 -0.55223
- 87 ALA 132 ALA 134 -1.06036
- 88 ALA 132 ASN 135 -0.50326
- 89 GLU 133 ASN 135 -0.91233
- 90 ASN 135 GLU 137 -0.89703
- 91 ASN 135 ALA 138 -0.40686
- 92 ALA 136 ALA 138 -0.96453
- 93 ALA 136 ASP 139 -0.45546
- 94 GLU 137 ASP 139 -1.20675
- 95 GLU 137 ARG 140 -0.46331
- 96 ALA 138 ARG 140 -1.12598
- 97 ALA 138 LYS 141 -0.50112
- 98 ASP 139 LYS 141 -1.24474
- 99 ASP 139 PHE 142 -0.52872
-100 ARG 140 PHE 142 -1.11173
-101 ARG 140 GLU 143 -0.40506
-102 LYS 141 GLU 143 -0.91955
-103 LYS 141 GLU 144 -0.42416
-104 PHE 142 GLU 144 -1.08396
-105 PHE 142 LEU 145 -0.40582
-106 GLU 143 LEU 145 -0.96154
-107 GLU 143 VAL 146 -0.45402
-108 GLU 144 VAL 146 -1.26998
-109 GLU 144 GLN 147 -0.52287
-110 LEU 145 GLN 147 -1.12320
-111 LEU 145 THR 148 -0.52237
-112 VAL 146 THR 148 -1.18267
-113 VAL 146 ARG 149 -0.49177
-114 GLN 147 ARG 149 -0.91175
-115 GLN 147 ASN 150 -0.42439
-116 THR 148 ASN 150 -1.03448
-117 THR 148 GLN 151 -0.45097
-118 ARG 149 GLN 151 -1.06687
-119 ARG 149 GLY 152 -0.49905
-120 ASN 150 GLY 152 -1.20618
-121 ASN 150 ASP 153 -0.45047
-122 GLN 151 ASP 153 -1.03738
-123 GLN 151 HIS 154 -0.45677
-124 GLY 152 HIS 154 -1.21193
-125 GLY 152 LEU 155 -0.53425
-126 ASP 153 LEU 155 -1.13349
-127 ASP 153 LEU 156 -0.49915
-128 HIS 154 LEU 156 -1.03643
-129 HIS 154 HIS 157 -0.49236
-130 LEU 155 HIS 157 -0.92322
-131 LEU 155 SER 158 -0.42356
-132 LEU 156 SER 158 -0.81175
-133 LEU 156 THR 159 -0.33269
-134 HIS 157 THR 159 -0.86288
-135 HIS 157 ARG 160 -0.33965
-136 SER 158 ARG 160 -1.01024
-137 SER 158 LYS 161 -0.43933
-138 THR 159 LYS 161 -1.11833
-139 THR 159 GLN 162 -0.46654
-140 ARG 160 GLN 162 -1.02320
-141 ARG 160 VAL 163 -0.33196
-142 LYS 161 VAL 163 -0.87280
-143 LYS 161 GLU 164 -0.40854
-144 GLN 162 GLU 164 -1.16265
-145 GLN 162 GLU 165 -0.51590
-146 VAL 163 GLU 165 -1.07955
-147 VAL 163 ALA 166 -0.42056
-148 GLU 164 ALA 166 -0.94489
-149 ALA 166 ASP 168 -0.75938
-150 ALA 166 LYS 169 -0.36082
-151 GLY 167 LYS 169 -0.67846
-152 PRO 171 ASP 173 -0.85728
-153 PRO 171 ASP 174 -0.38762
-154 ALA 172 ASP 174 -1.00456
-155 ALA 172 LYS 175 -0.39583
-156 ASP 173 LYS 175 -0.89271
-157 ASP 173 THR 176 -0.34005
-158 ASP 174 THR 176 -0.94135
-159 ASP 174 ALA 177 -0.44927
-160 LYS 175 ALA 177 -1.07799
-161 LYS 175 ILE 178 -0.45648
-162 THR 176 ILE 178 -0.85466
-163 THR 176 GLU 179 -0.34112
-164 ALA 177 GLU 179 -0.86231
-165 ALA 177 SER 180 -0.38344
-166 ILE 178 SER 180 -1.06367
-167 ILE 178 ALA 181 -0.51058
-168 GLU 179 ALA 181 -1.29930
-169 GLU 179 LEU 182 -0.46817
-170 SER 180 LEU 182 -1.01357
-171 SER 180 THR 183 -0.43819
-172 ALA 181 THR 183 -1.15971
-173 ALA 181 ALA 184 -0.55907
-174 LEU 182 ALA 184 -1.20882
-175 LEU 182 LEU 185 -0.48215
-176 THR 183 LEU 185 -1.00634
-177 THR 183 GLU 186 -0.38195
-178 ALA 184 GLU 186 -1.00258
-179 ALA 184 THR 187 -0.42253
-180 LEU 185 THR 187 -1.13975
-181 LEU 185 ALA 188 -0.44144
-182 GLU 186 ALA 188 -1.02675
-183 GLU 186 LEU 189 -0.30498
-184 THR 187 LEU 189 -0.94420
-185 ALA 188 LYS 190 -0.90521
-186 ASP 193 ALA 195 -0.94902
-187 ASP 193 ALA 196 -0.37531
-188 LYS 194 ALA 196 -1.05024
-189 LYS 194 ILE 197 -0.45793
-190 ALA 195 ILE 197 -1.11037
-191 ALA 195 GLU 198 -0.55402
-192 ALA 196 GLU 198 -1.23714
-193 ALA 196 ALA 199 -0.40849
-194 ILE 197 ALA 199 -0.94200
-195 ILE 197 LYS 200 -0.40355
-196 GLU 198 LYS 200 -1.10143
-197 GLU 198 MET 201 -0.49409
-198 ALA 199 MET 201 -1.12797
-199 ALA 199 GLN 202 -0.46874
-200 LYS 200 GLN 202 -1.15793
-201 LYS 200 GLU 203 -0.46329
-202 MET 201 GLU 203 -1.08873
-203 MET 201 LEU 204 -0.50083
-204 GLN 202 LEU 204 -1.22519
-205 GLN 202 ALA 205 -0.50545
-206 GLU 203 ALA 205 -1.16733
-207 GLU 203 GLN 206 -0.38911
-208 LEU 204 GLN 206 -0.86222
-209 LEU 204 VAL 207 -0.36876
-210 ALA 205 VAL 207 -0.70745
-211 SER 208 LYS 210 -0.96103
-212 SER 208 LEU 211 -0.45390
-213 GLN 209 LEU 211 -1.04268
-214 GLN 209 MET 212 -0.43188
-215 LYS 210 MET 212 -1.12113
-216 LYS 210 GLU 213 -0.42014
-217 LEU 211 GLU 213 -1.04594
-218 LEU 211 ILE 214 -0.48799
-219 MET 212 ILE 214 -1.02111
-220 MET 212 ALA 215 -0.48354
-221 GLU 213 ALA 215 -0.97261
-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 10 14 55 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 83 90 103 96
-antiparallel beta 8 95 102 114 107
- UNRES seq:
- beta 9 12 28 25
- beta 11 15 56 52
- beta 12 16 24 20
- beta 32 40 92 84
- beta 47 53 74 68
- beta 53 56 67 64
- beta 84 91 104 97
- beta 96 103 115 108
- helix 122 136
- helix 137 167
- helix 172 191
- helix 194 209
- helix 210 216
- roznica -7.149836278586008E-013 1
-RMS deviation from the reference structure: 0.000
- % of native contacts: 100.000
- % of nonnative contacts: 0.000
- contact order: 0.163
-CG processor 0 is finishing work.
- Total wall clock time 5.859375000000000E-002 sec
projects / unres.git / blobdiff