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INTBuilder
Commit 055339e8 by Chloe Dequeker
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Getting ready for release

parent 4b6d8bba
Showing with 2860 additions and 8 deletions
README 0 → 100644
INTBuilder MANUAL
In order to compile INTBuilder, place yourself in its directory and execute the command
make
An help can then be printed with the following command :
./INTBuilder -h
Any option followed by '%' awaits an argument
Here is an example to run INTBuilder:
./INTBuilder -ZDOCK -dockingFile example/1E6E.out -pdbDir example/ -rec 1E6E_r_u_m -lig 1E6E_l_u_m
This will output 2 interface file 1E6E_r_u_m-1E6E_l_u_m_lig_42_dockinter.txt and 1E6E_r_u_m-1E6E_l_u_m_rec_42_dockinter.txt.
Each line of these files corresponds to one interface.
The first number (ID) of the line corresponds to the ID of the conformation. It is then followed for each residue belonging to the interface by :
'ID_res' 'chain'
where ID_res corresponds to the ID of the residue in the given PDB and chain the chain where the residue belongs to.
Should you run INTBuilder with an atomic resolution, the output will then be
'ID_res' 'chain' 'Atom_name'
for each atom belonging to the interface.
example/1E6E.out 0 → 100644
128 1.2 0
-3.141593 1.599406 1.426070
0.000000 0.000000 0.000000
1E6E_r_u_m.pdb 59.592 118.930 13.560
1E6E_l_u_m.pdb 30.089 81.474 121.999
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-1.570796 1.413430 2.550734 119 89 3 1088.585
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0.261799 1.506530 1.988858 125 0 109 951.354
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-1.570796 2.153910 -1.714959 106 3 4 536.402
2.879793 1.554776 0.100351 122 2 101 536.351
0.523599 1.904882 -1.478089 124 99 23 536.338
-1.570796 1.413347 -1.339188 1 122 25 536.247
-2.356194 2.343981 -1.040456 113 22 106 536.240
2.879793 2.164094 -2.991358 117 125 110 536.207
0.523599 2.592629 0.909713 122 8 103 536.145
1.570796 2.164094 -2.991358 9 32 20 536.052
0.523599 2.153910 -1.714959 0 97 23 535.840
2.879793 1.741644 -2.695914 118 24 111 535.829
2.356194 2.979456 -1.009304 127 12 104 535.818
1.308997 1.812176 0.656819 118 124 103 535.745
-0.261799 2.396274 -1.959260 118 96 19 535.632
0.000000 1.872854 1.543456 122 3 103 535.629
0.000000 2.719179 -1.780644 120 1 105 535.618
-1.832596 0.961715 0.014085 1 21 99 535.579
-1.308997 2.104282 -0.813972 126 4 25 535.574
-1.832596 1.256302 0.062705 3 13 99 535.545
0.000000 0.458961 -0.107937 99 111 126 535.505
2.879793 2.187132 -0.479875 25 101 12 535.306
1.047198 1.569311 -3.003978 123 36 9 535.287
-3.141593 1.391910 3.030322 115 22 112 535.234
1.047198 2.104282 -0.813972 119 88 5 535.168
-1.308997 0.700570 1.559208 127 5 100 535.111
0.000000 1.977582 0.969896 126 110 105 534.979
-1.047198 2.001437 0.381215 117 31 109 534.902
2.094395 0.762244 -0.273349 9 95 112 534.892
2.094395 1.391910 3.030322 121 35 17 534.834
-0.261799 2.153910 -1.714959 116 108 25 534.819
-2.617994 1.045978 0.343692 122 8 96 534.810
0.261799 0.866395 -2.492918 3 34 23 534.795
-3.141593 0.080730 -2.622036 121 124 103 534.761
-2.879793 1.045978 0.343692 123 11 96 534.704
1.832596 2.984978 1.954446 120 14 102 534.663
-3.141593 0.864993 2.278281 101 119 13 534.662
-0.523599 2.349581 -2.702517 113 124 109 534.618
0.785398 1.433411 -1.035986 109 116 22 534.598
-3.141593 0.418037 1.360082 114 14 98 534.554
1.570796 1.662363 0.915448 15 122 103 534.487
-2.617994 0.640596 -2.797608 108 127 11 534.326
-1.308997 1.218453 2.777284 11 89 8 534.231
0.523599 2.063651 -2.044600 2 34 1 534.105
0.261799 2.863997 0.549740 119 10 103 534.097
-2.356194 2.063651 -2.044600 5 37 3 534.023
0.261799 2.073035 2.027405 127 6 104 533.986
0.523599 2.724429 -0.348782 120 2 105 533.918
-2.617994 1.982574 -1.115518 21 26 21 533.916
-0.523599 0.618092 2.539118 30 104 1 533.880
-2.617994 2.719179 -1.780644 118 23 106 533.862
-0.785398 1.606104 -0.451151 104 28 11 533.843
-2.356194 2.456751 -1.503343 116 24 107 533.824
0.000000 1.904882 -1.478089 20 102 9 533.771
-0.261799 1.836682 -0.676006 2 107 20 533.730
0.523599 1.504028 0.636812 120 25 100 533.716
1.570796 2.033014 2.977192 18 28 19 533.555
1.047198 2.356369 3.005869 30 20 123 533.506
1.308997 0.914445 2.687814 126 40 127 533.502
-1.308997 1.569311 -3.003978 11 93 18 533.452
2.356194 0.961715 0.014085 123 11 97 533.405
2.356194 1.555207 1.708892 11 127 103 533.324
2.617994 1.982574 -1.115518 22 102 17 533.238
1.047198 1.134497 -1.109631 118 2 22 533.234
2.879793 1.433411 -1.035986 23 98 14 533.145
-1.047198 2.592629 0.909713 13 33 1 533.133
-3.141593 0.297065 2.160177 102 126 2 533.122
2.617994 1.335669 0.897240 114 7 100 533.122
1.047198 1.325504 -1.671296 108 112 23 533.111
0.785398 2.664082 -1.071402 120 87 3 533.074
0.523599 1.875281 0.107086 102 119 113 533.072
-3.141593 0.866395 -2.492918 106 117 124 532.961
2.094395 2.404280 -0.174044 26 17 117 532.959
0.261799 2.104282 -0.813972 101 9 124 532.838
-1.047198 1.606104 -0.451151 107 30 11 532.746
0.000000 2.456751 -1.503343 104 3 12 532.707
1.308997 1.569311 -3.003978 103 123 126 532.606
-0.523599 1.025536 1.576859 3 15 100 532.595
-2.879793 0.831641 0.616218 117 10 96 532.576
2.356194 0.419640 2.974122 101 127 4 532.572
2.879793 0.866395 -2.492918 27 100 2 532.430
1.570796 0.203748 0.590255 127 10 99 532.428
1.047198 1.335669 0.897240 111 102 113 532.227
0.523599 1.696674 -1.253233 108 107 19 532.160
0.523599 2.187132 -0.479875 113 125 107 532.110
2.879793 1.504028 0.636812 116 2 100 532.017
-0.523599 1.741644 -2.695914 11 34 12 531.977
2.617994 0.709924 0.218797 6 38 125 531.903
2.356194 0.992645 -1.723759 123 97 21 531.839
-2.356194 2.455966 -0.641220 117 19 103 531.838
-2.617994 2.881233 -2.582574 13 36 125 531.687
0.261799 0.733948 3.021411 115 17 105 531.604
2.617994 0.290380 -0.796960 0 2 102 531.424
1.308997 0.496451 0.593859 127 10 98 531.339
0.785398 2.404280 -0.174044 109 18 103 531.323
2.879793 0.418037 1.360082 111 18 100 531.232
0.523599 2.041297 -2.664597 115 11 107 531.210
0.000000 0.203748 0.590255 121 126 104 531.177
0.523599 0.458961 -0.107937 119 9 98 531.020
1.832596 2.404280 -0.174044 26 16 117 530.906
1.570796 1.413347 -1.339188 25 97 5 530.688
2.356194 1.195355 1.200319 5 118 102 530.672
0.000000 1.736875 3.023612 120 126 110 530.628
2.356194 2.760637 2.781135 121 17 103 530.597
-2.094395 1.045978 0.343692 124 10 96 530.591
-2.094395 0.961715 0.014085 125 15 97 530.574
-0.785398 0.615174 -0.666022 114 22 99 530.557
-0.785398 0.080730 -2.622036 24 31 114 530.403
-2.356194 1.599406 1.426070 118 122 103 530.362
2.094395 1.134796 2.434290 122 21 106 530.322
0.261799 0.640596 -2.797608 115 4 110 530.309
-1.832596 2.247462 0.191623 27 18 113 530.277
-0.523599 1.050534 3.042579 25 105 14 530.188
2.094395 1.113094 -0.272241 28 102 0 530.187
-2.094395 2.664082 -1.071402 113 19 104 530.157
2.617994 1.569311 -3.003978 118 25 110 530.068
-1.570796 2.073035 2.027405 2 83 2 530.028
-1.047198 0.866955 -0.931351 11 32 20 529.994
-2.617994 1.809167 1.213774 113 122 106 529.966
1.308997 0.960688 -0.577532 99 15 127 529.960
1.832596 1.809167 1.213774 1 14 103 529.925
-1.832596 1.836682 -0.676006 12 35 0 529.912
2.879793 2.108018 1.311430 123 20 102 529.912
-0.523599 2.356369 3.005869 121 1 107 529.856
-0.523599 2.393226 1.857173 16 32 0 529.773
2.094395 1.506530 1.988858 122 39 127 529.723
-3.141593 1.869911 2.701025 110 124 109 529.640
-0.261799 2.104282 -0.813972 0 104 21 529.510
2.094395 1.433411 -1.035986 22 100 7 529.500
-1.832596 0.297065 2.160177 12 8 30 529.418
2.356194 1.982574 -1.115518 26 99 9 529.360
-0.261799 1.998705 2.370472 124 1 107 529.329
0.785398 1.699788 2.452890 19 35 6 529.298
-1.570796 1.391910 3.030322 23 95 3 529.248
-2.356194 2.073035 2.027405 112 106 108 529.209
2.617994 1.812176 0.656819 97 15 8 529.190
2.356194 2.478122 2.609777 100 116 0 529.143
-2.094395 1.256302 0.062705 28 21 115 529.122
2.879793 1.050534 3.042579 100 115 9 529.121
-1.570796 1.732874 -0.951685 2 1 24 529.112
-0.523599 1.113094 -0.272241 118 25 99 529.106
-1.047198 1.904882 -1.478089 5 41 1 529.105
1.047198 2.174483 2.653697 1 40 5 529.023
-2.879793 2.592629 0.909713 120 16 102 529.015
-2.094395 2.356369 3.005869 112 91 5 528.977
-1.570796 1.870545 -2.976234 126 96 23 528.793
2.094395 2.455966 -0.641220 127 32 0 528.773
-0.785398 1.413430 2.550734 118 24 111 528.453
-1.570796 2.104282 -0.813972 0 2 25 528.431
1.047198 0.700570 1.559208 120 20 100 528.412
-2.356194 2.478122 2.609777 121 87 0 528.298
-2.356194 0.640596 -2.797608 109 121 123 528.270
-2.356194 1.721184 -0.153948 119 124 105 528.206
1.308997 1.050534 3.042579 9 37 123 528.170
2.094395 0.831641 0.616218 17 24 104 527.981
0.000000 0.960688 -0.577532 112 21 101 527.977
-1.570796 0.080730 -2.622036 30 103 0 527.827
0.261799 2.108018 1.311430 107 124 121 527.765
1.047198 0.615174 -0.666022 125 86 5 527.744
-0.523599 1.545873 -1.877082 101 103 9 527.691
-1.570796 1.741644 -2.695914 0 97 22 527.618
1.308997 1.721184 -0.153948 127 114 21 527.598
2.617994 1.113094 -0.272241 10 35 127 527.515
0.000000 1.756530 -2.105156 20 127 22 527.387
-0.261799 1.025536 1.576859 113 125 113 527.385
-3.141593 1.168678 2.108595 103 120 119 527.375
0.785398 2.164094 -2.991358 4 35 5 527.359
1.570796 1.113094 -0.272241 20 96 2 527.260
1.570796 1.574060 2.783565 104 122 123 527.242
1.308997 1.574060 2.783565 10 38 120 527.223
-2.617994 2.724429 -0.348782 1 86 5 527.145
1.570796 0.619654 -2.216909 110 125 114 526.992
0.000000 2.041297 -2.664597 23 108 19 526.942
-3.141593 0.458961 -0.107937 3 96 12 526.852
-1.832596 1.433411 -1.035986 18 38 120 526.773
0.785398 0.992645 -1.723759 112 115 24 526.768
1.832596 1.909857 -0.381669 120 5 101 526.701
-0.785398 2.299159 2.264663 32 105 1 526.666
-0.523599 1.998705 2.370472 121 1 107 526.514
-1.047198 2.587733 0.232235 117 15 102 526.443
-2.617994 0.960688 -0.577532 1 99 15 526.437
-0.523599 1.766067 2.153843 120 125 110 526.421
2.356194 1.909857 -0.381669 115 94 109 526.377
2.094395 1.417623 -0.202254 15 92 3 526.320
-2.094395 1.194549 -0.801900 20 35 118 526.236
-2.094395 1.218453 2.777284 15 118 108 526.221
-0.261799 0.571433 -1.188419 19 27 7 526.161
-1.832596 1.766067 2.153843 109 94 118 526.153
1.570796 1.836682 -0.676006 121 86 5 526.121
-1.047198 2.579248 -2.364801 116 100 23 526.033
2.617994 0.685216 -1.712745 1 0 26 525.990
1.308997 1.606104 -0.451151 117 88 2 525.891
-1.570796 0.640596 -2.797608 23 98 126 525.869
-0.523599 0.910508 1.903534 33 20 118 525.869
-1.047198 1.134497 -1.109631 11 30 23 525.841
1.832596 1.214854 -1.966664 119 20 27 525.768
2.356194 0.203748 0.590255 28 22 1 525.639
-1.308997 2.592629 0.909713 118 14 102 525.518
1.047198 0.418037 1.360082 0 19 100 525.507
0.261799 0.618092 2.539118 2 19 105 525.497
-1.570796 2.295480 1.008277 119 15 103 525.477
2.356194 1.904882 -1.478089 4 110 26 525.471
-2.879793 0.709924 0.218797 19 32 4 525.437
0.000000 1.721184 -0.153948 111 125 105 525.426
-1.047198 2.478122 2.609777 16 93 4 525.422
-0.261799 2.063651 -2.044600 20 107 17 525.374
1.047198 0.640596 -2.797608 106 24 109 525.360
0.523599 1.836682 -0.676006 113 125 108 525.342
-2.617994 1.662363 0.915448 114 23 106 525.277
1.308997 2.138223 1.678323 108 125 113 525.168
-1.570796 2.478122 2.609777 19 94 7 525.131
1.832596 2.174483 2.653697 127 24 106 525.113
-1.570796 2.881233 -2.582574 107 94 11 525.036
2.356194 2.251330 -2.330739 12 34 124 524.980
0.261799 0.619654 -2.216909 125 94 18 524.704
0.000000 0.709924 0.218797 109 91 0 524.683
-0.523599 2.881233 -2.582574 122 10 104 524.675
-0.785398 2.073035 2.027405 33 107 124 524.663
0.000000 2.115563 0.685730 114 37 2 524.612
-0.785398 1.574060 2.783565 119 24 110 524.555
-1.308997 1.574060 2.783565 10 89 9 524.520
1.570796 2.588535 -2.976617 126 17 104 524.468
-1.570796 2.349581 -2.702517 105 4 17 524.367
0.000000 1.301460 -0.509251 13 32 0 524.352
-2.617994 1.510910 -0.740472 20 15 25 524.103
-1.570796 1.510910 -0.740472 10 37 127 524.093
2.879793 0.496451 0.593859 24 19 111 524.082
1.047198 1.545873 -1.877082 5 103 24 524.052
-0.261799 0.709924 0.218797 109 30 127 524.052
2.879793 0.297065 2.160177 109 12 101 524.042
0.261799 0.929350 -2.910676 117 19 104 524.013
-0.785398 1.256302 0.062705 107 126 118 523.983
-2.617994 0.992645 -1.723759 122 40 126 523.900
-2.879793 0.914445 2.687814 109 119 112 523.829
-1.308997 2.407836 1.410646 122 11 102 523.778
2.094395 1.662363 0.915448 5 112 104 523.762
2.617994 0.960688 -0.577532 23 98 10 523.757
-1.832596 1.909857 -0.381669 124 39 125 523.645
1.047198 2.187132 -0.479875 120 92 15 523.613
0.785398 1.194549 -0.801900 108 117 20 523.589
2.879793 1.683268 0.374177 116 125 102 523.405
1.832596 0.370812 -2.547742 105 9 105 523.380
-0.261799 0.910508 1.903534 31 22 117 523.338
-1.832596 2.174483 2.653697 119 85 5 523.228
1.570796 1.948085 -2.363031 17 109 21 523.161
example/1E6E_l_u_m.pdb 0 → 100644
ATOM 2451 N LYS D 6 45.666 75.044 129.266 4 1 1.63 -0.15
ATOM 2452 CA LYS D 6 46.620 75.586 128.256 4 1 2.03 0.10
ATOM 2453 C LYS D 6 46.043 76.852 127.628 4 1 1.67 0.60
ATOM 2454 O LYS D 6 46.765 77.818 127.377 2 1 1.38 -0.55
ATOM 2455 CB LYS D 6 46.881 74.536 127.171 4 1 1.99 0.00
ATOM 2456 CG LYS D 6 48.078 74.831 126.282 1 1 1.99 0.00
ATOM 2457 CD LYS D 6 48.240 73.755 125.217 11 1 1.99 0.00
ATOM 2458 CE LYS D 6 49.516 73.949 124.414 11 1 1.99 0.25
ATOM 2459 NZ LYS D 6 50.730 73.777 125.261 11 1 1.47 0.75
ATOM 2460 N ILE D 7 44.738 76.836 127.376 12 0 1.63 -0.15
ATOM 2461 CA ILE D 7 44.035 77.975 126.787 12 0 2.03 0.10
ATOM 2462 C ILE D 7 42.840 78.382 127.643 12 0 1.67 0.60
ATOM 2463 O ILE D 7 42.092 77.532 128.130 12 0 1.38 -0.55
ATOM 2464 CB ILE D 7 43.535 77.649 125.352 10 0 2.03 0.00
ATOM 2465 CG1 ILE D 7 44.653 77.904 124.338 10 0 1.99 0.00
ATOM 2466 CG2 ILE D 7 42.305 78.487 125.010 10 0 1.94 0.00
ATOM 2467 CD1 ILE D 7 45.858 77.011 124.508 10 1 1.94 0.00
ATOM 2468 N THR D 8 42.666 79.688 127.820 2 0 1.63 -0.15
ATOM 2469 CA THR D 8 41.564 80.222 128.611 2 0 2.03 0.10
ATOM 2470 C THR D 8 40.402 80.606 127.700 2 0 1.67 0.60
ATOM 2471 O THR D 8 40.575 81.359 126.744 2 0 1.38 -0.55
ATOM 2472 CB THR D 8 42.012 81.463 129.415 2 1 2.03 0.25
ATOM 2473 OG1 THR D 8 40.877 82.056 130.060 2 1 1.38 -0.25
ATOM 2474 CG2 THR D 8 42.666 82.487 128.499 2 1 1.94 0.00
ATOM 2475 N VAL D 9 39.217 80.082 127.996 12 0 1.63 -0.15
ATOM 2476 CA VAL D 9 38.038 80.379 127.190 12 0 2.03 0.10
ATOM 2477 C VAL D 9 36.935 81.006 128.042 12 0 1.67 0.60
ATOM 2478 O VAL D 9 36.821 80.725 129.238 12 0 1.38 -0.55
ATOM 2479 CB VAL D 9 37.490 79.105 126.515 10 0 2.03 0.00
ATOM 2480 CG1 VAL D 9 36.436 79.476 125.484 10 0 1.94 0.00
ATOM 2481 CG2 VAL D 9 38.627 78.334 125.861 10 0 1.94 0.00
ATOM 2482 N HIS D 10 36.127 81.858 127.414 4 0 1.63 -0.15
ATOM 2483 CA HIS D 10 35.033 82.545 128.095 3 0 2.03 0.10
ATOM 2484 C HIS D 10 33.682 82.219 127.463 3 0 1.67 0.60
ATOM 2485 O HIS D 10 33.494 82.386 126.260 3 0 1.38 -0.55
ATOM 2486 CB HIS D 10 35.259 84.057 128.047 3 0 1.99 0.00
ATOM 2487 CG HIS D 10 36.556 84.492 128.652 4 1 1.82 0.10
ATOM 2488 ND1 HIS D 10 36.819 84.407 130.002 4 0 1.54 -0.10
ATOM 2489 CD2 HIS D 10 37.674 85.011 128.083 4 1 1.87 0.10
ATOM 2490 CE1 HIS D 10 38.038 84.850 130.240 4 1 1.87 0.30
ATOM 2491 NE2 HIS D 10 38.578 85.224 129.094 4 1 1.54 -0.40
ATOM 2492 N PHE D 11 32.743 81.764 128.289 3 0 1.63 -0.15
ATOM 2493 CA PHE D 11 31.406 81.411 127.827 3 0 2.03 0.10
ATOM 2494 C PHE D 11 30.353 82.201 128.590 3 0 1.67 0.60
ATOM 2495 O PHE D 11 30.201 82.004 129.790 3 0 1.38 -0.55
ATOM 2496 CB PHE D 11 31.099 79.929 128.080 7 0 1.99 0.00
ATOM 2497 CG PHE D 11 32.096 78.970 127.498 7 0 1.82 0.00
ATOM 2498 CD1 PHE D 11 33.413 78.933 127.955 7 0 1.78 0.00
ATOM 2499 CD2 PHE D 11 31.701 78.058 126.524 7 0 1.78 0.00
ATOM 2500 CE1 PHE D 11 34.319 78.002 127.446 7 0 1.78 0.00
ATOM 2501 CE2 PHE D 11 32.596 77.125 126.010 7 0 1.78 0.00
ATOM 2502 CZ PHE D 11 33.906 77.096 126.472 7 0 1.78 0.00
ATOM 2503 N ILE D 12 29.631 83.090 127.918 12 0 1.63 -0.15
ATOM 2504 CA ILE D 12 28.564 83.827 128.591 12 0 2.03 0.10
ATOM 2505 C ILE D 12 27.258 83.058 128.351 12 0 1.67 0.60
ATOM 2506 O ILE D 12 26.791 82.949 127.214 12 0 1.38 -0.55
ATOM 2507 CB ILE D 12 28.468 85.290 128.063 10 0 2.03 0.00
ATOM 2508 CG1 ILE D 12 27.051 85.639 127.617 10 1 1.99 0.00
ATOM 2509 CG2 ILE D 12 29.391 85.509 126.877 10 1 1.94 0.00
ATOM 2510 CD1 ILE D 12 26.121 85.965 128.760 10 1 1.94 0.00
ATOM 2511 N ASN D 13 26.687 82.508 129.424 2 0 1.63 -0.15
ATOM 2512 CA ASN D 13 25.453 81.727 129.327 2 0 2.03 0.10
ATOM 2513 C ASN D 13 24.196 82.539 129.029 2 0 1.67 0.60
ATOM 2514 O ASN D 13 24.263 83.728 128.716 2 1 1.38 -0.55
ATOM 2515 CB ASN D 13 25.230 80.903 130.603 2 0 1.99 0.00
ATOM 2516 CG ASN D 13 25.189 81.759 131.855 2 1 1.67 0.55
ATOM 2517 OD1 ASN D 13 24.633 82.856 131.857 2 0 1.38 -0.55
ATOM 2518 ND2 ASN D 13 25.766 81.247 132.937 2 1 1.63 0.00
ATOM 2519 N ARG D 14 23.048 81.873 129.124 4 0 1.63 -0.15
ATOM 2520 CA ARG D 14 21.749 82.482 128.858 4 0 2.03 0.10
ATOM 2521 C ARG D 14 21.371 83.548 129.882 4 1 1.67 0.60
ATOM 2522 O ARG D 14 20.769 84.565 129.537 3 1 1.38 -0.55
ATOM 2523 CB ARG D 14 20.667 81.393 128.823 4 1 1.99 0.00
ATOM 2524 CG ARG D 14 20.860 80.377 127.710 4 0 1.99 0.00
ATOM 2525 CD ARG D 14 19.997 79.137 127.902 4 1 1.99 0.10
ATOM 2526 NE ARG D 14 20.776 77.913 127.709 1 1 1.63 -0.10
ATOM 2527 CZ ARG D 14 21.840 77.578 128.437 1 0 1.67 0.50
ATOM 2528 NH1 ARG D 14 22.256 78.373 129.413 1 1 1.63 0.25
ATOM 2529 NH2 ARG D 14 22.496 76.453 128.188 1 1 1.63 0.25
ATOM 2530 N ASP D 15 21.720 83.309 131.141 8 0 1.63 -0.15
ATOM 2531 CA ASP D 15 21.412 84.257 132.206 9 1 2.03 0.10
ATOM 2532 C ASP D 15 22.280 85.498 132.135 8 1 1.67 0.60
ATOM 2533 O ASP D 15 22.107 86.434 132.916 8 1 1.38 -0.55
ATOM 2534 CB ASP D 15 21.568 83.588 133.569 9 1 1.99 0.00
ATOM 2535 CG ASP D 15 20.391 82.706 133.912 9 1 1.67 0.14
ATOM 2536 OD1 ASP D 15 20.416 82.057 134.980 9 1 1.48 -0.57
ATOM 2537 OD2 ASP D 15 19.436 82.670 133.107 9 1 1.48 -0.57
ATOM 2538 N GLY D 16 23.215 85.506 131.193 5 0 1.63 -0.15
ATOM 2539 CA GLY D 16 24.090 86.651 131.033 5 1 1.99 0.10
ATOM 2540 C GLY D 16 25.359 86.569 131.854 5 1 1.67 0.60
ATOM 2541 O GLY D 16 26.100 87.543 131.955 5 1 1.38 -0.55
ATOM 2542 N GLU D 17 25.618 85.404 132.435 8 0 1.63 -0.15
ATOM 2543 CA GLU D 17 26.804 85.211 133.259 8 1 2.03 0.10
ATOM 2544 C GLU D 17 27.982 84.725 132.417 8 0 1.67 0.60
ATOM 2545 O GLU D 17 27.880 83.711 131.726 8 0 1.38 -0.55
ATOM 2546 CB GLU D 17 26.502 84.190 134.354 8 1 1.99 0.00
ATOM 2547 CG GLU D 17 27.433 84.258 135.545 8 1 1.99 0.00
ATOM 2548 CD GLU D 17 27.124 83.195 136.578 9 1 1.67 0.14
ATOM 2549 OE1 GLU D 17 25.938 83.056 136.951 9 1 1.48 -0.57
ATOM 2550 OE2 GLU D 17 28.067 82.505 137.020 9 1 1.48 -0.57
ATOM 2551 N THR D 18 29.100 85.446 132.479 2 1 1.63 -0.15
ATOM 2552 CA THR D 18 30.290 85.071 131.717 2 0 2.03 0.10
ATOM 2553 C THR D 18 31.181 84.126 132.524 2 0 1.67 0.60
ATOM 2554 O THR D 18 31.587 84.445 133.641 2 1 1.38 -0.55
ATOM 2555 CB THR D 18 31.113 86.315 131.320 2 1 2.03 0.25
ATOM 2556 OG1 THR D 18 30.333 87.146 130.452 2 1 1.38 -0.25
ATOM 2557 CG2 THR D 18 32.390 85.906 130.606 2 1 1.94 0.00
ATOM 2558 N LEU D 19 31.483 82.965 131.948 12 0 1.63 -0.15
ATOM 2559 CA LEU D 19 32.312 81.962 132.616 12 1 2.03 0.10
ATOM 2560 C LEU D 19 33.718 81.884 132.022 12 0 1.67 0.60
ATOM 2561 O LEU D 19 33.883 81.728 130.811 12 0 1.38 -0.55
ATOM 2562 CB LEU D 19 31.636 80.590 132.518 10 1 1.99 0.00
ATOM 2563 CG LEU D 19 30.169 80.509 132.963 10 0 2.03 0.00
ATOM 2564 CD1 LEU D 19 29.587 79.154 132.594 10 0 1.94 0.00
ATOM 2565 CD2 LEU D 19 30.067 80.742 134.457 10 1 1.94 0.00
ATOM 2566 N THR D 20 34.728 81.996 132.881 2 1 1.63 -0.15
ATOM 2567 CA THR D 20 36.126 81.929 132.456 2 0 2.03 0.10
ATOM 2568 C THR D 20 36.674 80.544 132.790 2 1 1.67 0.60
ATOM 2569 O THR D 20 36.900 80.223 133.954 2 1 1.38 -0.55
ATOM 2570 CB THR D 20 36.987 82.994 133.180 2 1 2.03 0.25
ATOM 2571 OG1 THR D 20 36.540 84.304 132.810 2 1 1.38 -0.25
ATOM 2572 CG2 THR D 20 38.455 82.841 132.811 2 1 1.94 0.00
ATOM 2573 N THR D 21 36.890 79.728 131.764 2 0 1.63 -0.15
ATOM 2574 CA THR D 21 37.392 78.376 131.976 2 1 2.03 0.10
ATOM 2575 C THR D 21 38.711 78.104 131.258 2 1 1.67 0.60
ATOM 2576 O THR D 21 39.382 79.024 130.787 2 0 1.38 -0.55
ATOM 2577 CB THR D 21 36.360 77.334 131.513 2 1 2.03 0.25
ATOM 2578 OG1 THR D 21 36.797 76.022 131.889 2 1 1.38 -0.25
ATOM 2579 CG2 THR D 21 36.196 77.393 130.006 2 0 1.94 0.00
ATOM 2580 N LYS D 22 39.067 76.826 131.180 4 1 1.63 -0.15
ATOM 2581 CA LYS D 22 40.297 76.395 130.532 4 0 2.03 0.10
ATOM 2582 C LYS D 22 40.012 75.228 129.593 4 1 1.67 0.60
ATOM 2583 O LYS D 22 39.164 74.381 129.876 2 1 1.38 -0.55
ATOM 2584 CB LYS D 22 41.319 75.965 131.585 4 1 1.99 0.00
ATOM 2585 CG LYS D 22 42.648 76.695 131.502 1 1 1.99 0.00
ATOM 2586 CD LYS D 22 42.477 78.184 131.753 11 1 1.99 0.00
ATOM 2587 CE LYS D 22 43.819 78.901 131.769 11 1 1.99 0.25
ATOM 2588 NZ LYS D 22 44.719 78.375 132.832 11 1 1.47 0.75
ATOM 2589 N GLY D 23 40.728 75.187 128.475 5 0 1.63 -0.15
ATOM 2590 CA GLY D 23 40.536 74.116 127.516 5 1 1.99 0.10
ATOM 2591 C GLY D 23 41.808 73.807 126.748 5 0 1.67 0.60
ATOM 2592 O GLY D 23 42.477 74.714 126.251 5 0 1.38 -0.55
ATOM 2593 N LYS D 24 42.143 72.525 126.653 4 1 1.63 -0.15
ATOM 2594 CA LYS D 24 43.341 72.101 125.940 4 0 2.03 0.10
ATOM 2595 C LYS D 24 43.124 72.169 124.435 4 0 1.67 0.60
ATOM 2596 O LYS D 24 42.051 71.820 123.941 2 0 1.38 -0.55
ATOM 2597 CB LYS D 24 43.714 70.668 126.321 4 1 1.99 0.00
ATOM 2598 CG LYS D 24 44.980 70.164 125.641 1 1 1.99 0.00
ATOM 2599 CD LYS D 24 45.188 68.672 125.859 11 1 1.99 0.00
ATOM 2600 CE LYS D 24 44.176 67.845 125.078 11 1 1.99 0.25
ATOM 2601 NZ LYS D 24 44.297 68.060 123.608 11 1 1.47 0.75
ATOM 2602 N ILE D 25 44.140 72.620 123.706 12 0 1.63 -0.15
ATOM 2603 CA ILE D 25 44.035 72.705 122.256 12 0 2.03 0.10
ATOM 2604 C ILE D 25 43.688 71.315 121.739 12 0 1.67 0.60
ATOM 2605 O ILE D 25 44.251 70.320 122.192 12 1 1.38 -0.55
ATOM 2606 CB ILE D 25 45.359 73.169 121.617 10 1 2.03 0.00
ATOM 2607 CG1 ILE D 25 45.684 74.593 122.075 10 0 1.99 0.00
ATOM 2608 CG2 ILE D 25 45.250 73.113 120.100 10 1 1.94 0.00
ATOM 2609 CD1 ILE D 25 46.997 75.128 121.547 10 1 1.94 0.00
ATOM 2610 N GLY D 26 42.758 71.252 120.793 5 0 1.63 -0.15
ATOM 2611 CA GLY D 26 42.347 69.968 120.253 5 1 1.99 0.10
ATOM 2612 C GLY D 26 40.983 69.610 120.808 5 1 1.67 0.60
ATOM 2613 O GLY D 26 40.162 68.997 120.124 5 1 1.38 -0.55
ATOM 2614 N ASP D 27 40.747 69.995 122.059 8 0 1.63 -0.15
ATOM 2615 CA ASP D 27 39.470 69.740 122.711 9 1 2.03 0.10
ATOM 2616 C ASP D 27 38.405 70.545 121.986 8 0 1.67 0.60
ATOM 2617 O ASP D 27 38.703 71.579 121.386 8 0 1.38 -0.55
ATOM 2618 CB ASP D 27 39.512 70.181 124.178 9 0 1.99 0.00
ATOM 2619 CG ASP D 27 40.487 69.375 125.004 9 1 1.67 0.14
ATOM 2620 OD1 ASP D 27 41.676 69.319 124.630 9 0 1.48 -0.57
ATOM 2621 OD2 ASP D 27 40.068 68.799 126.030 9 1 1.48 -0.57
ATOM 2622 N SER D 28 37.166 70.074 122.039 2 0 1.63 -0.15
ATOM 2623 CA SER D 28 36.067 70.778 121.394 2 0 2.03 0.10
ATOM 2624 C SER D 28 35.379 71.658 122.434 2 0 1.67 0.60
ATOM 2625 O SER D 28 35.558 71.465 123.638 2 0 1.38 -0.55
ATOM 2626 CB SER D 28 35.064 69.782 120.810 2 1 1.99 0.25
ATOM 2627 OG SER D 28 34.414 69.050 121.832 2 1 1.38 -0.25
ATOM 2628 N LEU D 29 34.600 72.630 121.973 12 0 1.63 -0.15
ATOM 2629 CA LEU D 29 33.900 73.523 122.885 12 0 2.03 0.10
ATOM 2630 C LEU D 29 32.903 72.731 123.725 12 0 1.67 0.60
ATOM 2631 O LEU D 29 32.658 73.056 124.887 12 0 1.38 -0.55
ATOM 2632 CB LEU D 29 33.185 74.625 122.098 10 0 1.99 0.00
ATOM 2633 CG LEU D 29 34.101 75.511 121.252 10 0 2.03 0.00
ATOM 2634 CD1 LEU D 29 33.278 76.560 120.523 10 0 1.94 0.00
ATOM 2635 CD2 LEU D 29 35.143 76.169 122.140 10 0 1.94 0.00
ATOM 2636 N LEU D 30 32.337 71.685 123.132 12 0 1.63 -0.15
ATOM 2637 CA LEU D 30 31.382 70.838 123.832 12 0 2.03 0.10
ATOM 2638 C LEU D 30 32.091 70.085 124.952 12 0 1.67 0.60
ATOM 2639 O LEU D 30 31.565 69.965 126.058 12 0 1.38 -0.55
ATOM 2640 CB LEU D 30 30.732 69.853 122.852 10 0 1.99 0.00
ATOM 2641 CG LEU D 30 29.884 68.694 123.386 10 0 2.03 0.00
ATOM 2642 CD1 LEU D 30 30.787 67.557 123.840 10 1 1.94 0.00
ATOM 2643 CD2 LEU D 30 28.991 69.176 124.519 10 0 1.94 0.00
ATOM 2644 N ASP D 31 33.288 69.583 124.663 8 0 1.63 -0.15
ATOM 2645 CA ASP D 31 34.060 68.844 125.655 9 0 2.03 0.10
ATOM 2646 C ASP D 31 34.527 69.763 126.780 8 0 1.67 0.60
ATOM 2647 O ASP D 31 34.611 69.348 127.936 8 0 1.38 -0.55
ATOM 2648 CB ASP D 31 35.270 68.164 125.001 9 0 1.99 0.00
ATOM 2649 CG ASP D 31 34.873 67.178 123.915 9 1 1.67 0.14
ATOM 2650 OD1 ASP D 31 33.856 66.471 124.092 9 1 1.48 -0.57
ATOM 2651 OD2 ASP D 31 35.584 67.098 122.891 9 1 1.48 -0.57
ATOM 2652 N VAL D 32 34.830 71.011 126.438 12 0 1.63 -0.15
ATOM 2653 CA VAL D 32 35.274 71.992 127.424 12 1 2.03 0.10
ATOM 2654 C VAL D 32 34.151 72.216 128.436 12 0 1.67 0.60
ATOM 2655 O VAL D 32 34.390 72.306 129.640 12 0 1.38 -0.55
ATOM 2656 CB VAL D 32 35.630 73.341 126.755 10 0 2.03 0.00
ATOM 2657 CG1 VAL D 32 36.049 74.359 127.809 10 0 1.94 0.00
ATOM 2658 CG2 VAL D 32 36.746 73.141 125.744 10 0 1.94 0.00
ATOM 2659 N VAL D 33 32.926 72.299 127.931 12 0 1.63 -0.15
ATOM 2660 CA VAL D 33 31.758 72.504 128.777 12 0 2.03 0.10
ATOM 2661 C VAL D 33 31.558 71.325 129.723 12 0 1.67 0.60
ATOM 2662 O VAL D 33 31.450 71.502 130.938 12 0 1.38 -0.55
ATOM 2663 CB VAL D 33 30.474 72.671 127.932 10 0 2.03 0.00
ATOM 2664 CG1 VAL D 33 29.267 72.833 128.839 10 1 1.94 0.00
ATOM 2665 CG2 VAL D 33 30.607 73.873 127.016 10 0 1.94 0.00
ATOM 2666 N VAL D 34 31.514 70.123 129.159 12 0 1.63 -0.15
ATOM 2667 CA VAL D 34 31.306 68.912 129.944 12 1 2.03 0.10
ATOM 2668 C VAL D 34 32.420 68.610 130.946 12 1 1.67 0.60
ATOM 2669 O VAL D 34 32.175 68.520 132.149 12 1 1.38 -0.55
ATOM 2670 CB VAL D 34 31.109 67.687 129.019 10 1 2.03 0.00
ATOM 2671 CG1 VAL D 34 29.894 67.902 128.131 10 1 1.94 0.00
ATOM 2672 CG2 VAL D 34 32.344 67.468 128.164 10 1 1.94 0.00
ATOM 2673 N GLN D 35 33.644 68.458 130.448 2 0 1.63 -0.15
ATOM 2674 CA GLN D 35 34.789 68.150 131.294 3 1 2.03 0.10
ATOM 2675 C GLN D 35 35.060 69.190 132.380 3 1 1.67 0.60
ATOM 2676 O GLN D 35 35.633 68.867 133.421 3 1 1.38 -0.55
ATOM 2677 CB GLN D 35 36.034 67.949 130.422 3 1 1.99 0.00
ATOM 2678 CG GLN D 35 36.078 66.584 129.735 2 1 1.99 0.00
ATOM 2679 CD GLN D 35 36.899 66.580 128.457 2 1 1.67 0.55
ATOM 2680 OE1 GLN D 35 38.056 67.002 128.440 2 1 1.38 -0.55
ATOM 2681 NE2 GLN D 35 36.300 66.094 127.373 2 1 1.63 0.00
ATOM 2682 N ASN D 36 34.652 70.433 132.141 2 0 1.63 -0.15
ATOM 2683 CA ASN D 36 34.852 71.490 133.126 2 1 2.03 0.10
ATOM 2684 C ASN D 36 33.571 71.707 133.923 2 1 1.67 0.60
ATOM 2685 O ASN D 36 33.532 72.502 134.864 2 1 1.38 -0.55
ATOM 2686 CB ASN D 36 35.283 72.793 132.447 2 1 1.99 0.00
ATOM 2687 CG ASN D 36 36.651 72.687 131.797 2 1 1.67 0.55
ATOM 2688 OD1 ASN D 36 37.608 72.220 132.414 2 1 1.38 -0.55
ATOM 2689 ND2 ASN D 36 36.750 73.128 130.548 2 1 1.63 0.00
ATOM 2690 N ASN D 37 32.523 70.988 133.530 2 0 1.63 -0.15
ATOM 2691 CA ASN D 37 31.228 71.056 134.199 2 1 2.03 0.10
ATOM 2692 C ASN D 37 30.653 72.472 134.250 2 1 1.67 0.60
ATOM 2693 O ASN D 37 29.979 72.846 135.210 2 1 1.38 -0.55
ATOM 2694 CB ASN D 37 31.356 70.480 135.617 2 1 1.99 0.00
ATOM 2695 CG ASN D 37 30.015 70.306 136.301 2 1 1.67 0.55
ATOM 2696 OD1 ASN D 37 28.963 70.466 135.684 2 1 1.38 -0.55
ATOM 2697 ND2 ASN D 37 30.048 69.963 137.583 2 1 1.63 0.00
ATOM 2698 N LEU D 38 30.913 73.253 133.207 12 0 1.63 -0.15
ATOM 2699 CA LEU D 38 30.423 74.627 133.128 12 1 2.03 0.10
ATOM 2700 C LEU D 38 28.912 74.730 133.349 12 0 1.67 0.60
ATOM 2701 O LEU D 38 28.150 73.861 132.926 12 1 1.38 -0.55
ATOM 2702 CB LEU D 38 30.801 75.240 131.771 10 0 1.99 0.00
ATOM 2703 CG LEU D 38 32.037 76.146 131.721 10 0 2.03 0.00
ATOM 2704 CD1 LEU D 38 33.229 75.443 132.336 10 1 1.94 0.00
ATOM 2705 CD2 LEU D 38 32.333 76.530 130.281 10 0 1.94 0.00
ATOM 2706 N ASP D 39 28.498 75.811 134.012 8 1 1.63 -0.15
ATOM 2707 CA ASP D 39 27.095 76.075 134.327 9 1 2.03 0.10
ATOM 2708 C ASP D 39 26.296 76.546 133.118 8 0 1.67 0.60
ATOM 2709 O ASP D 39 25.920 77.712 133.009 8 0 1.38 -0.55
ATOM 2710 CB ASP D 39 27.006 77.115 135.451 9 1 1.99 0.00
ATOM 2711 CG ASP D 39 25.575 77.490 135.794 9 1 1.67 0.14
ATOM 2712 OD1 ASP D 39 24.724 76.582 135.910 9 1 1.48 -0.57
ATOM 2713 OD2 ASP D 39 25.302 78.700 135.962 9 1 1.48 -0.57
ATOM 2714 N ILE D 40 26.044 75.615 132.211 12 1 1.63 -0.15
ATOM 2715 CA ILE D 40 25.281 75.865 130.990 12 0 2.03 0.10
ATOM 2716 C ILE D 40 24.276 74.709 130.891 12 1 1.67 0.60
ATOM 2717 O ILE D 40 24.653 73.534 130.805 12 1 1.38 -0.55
ATOM 2718 CB ILE D 40 26.228 75.888 129.770 10 0 2.03 0.00
ATOM 2719 CG1 ILE D 40 27.409 76.830 130.009 10 0 1.99 0.00
ATOM 2720 CG2 ILE D 40 25.514 76.382 128.522 10 0 1.94 0.00
ATOM 2721 CD1 ILE D 40 28.450 76.751 128.895 10 0 1.94 0.00
ATOM 2722 N ASP D 41 22.996 75.070 130.907 8 0 1.63 -0.15
ATOM 2723 CA ASP D 41 21.895 74.113 130.908 9 1 2.03 0.10
ATOM 2724 C ASP D 41 21.431 73.616 129.541 8 1 1.67 0.60
ATOM 2725 O ASP D 41 21.046 74.414 128.674 8 1 1.38 -0.55
ATOM 2726 CB ASP D 41 20.684 74.724 131.631 9 1 1.99 0.00
ATOM 2727 CG ASP D 41 21.017 75.239 133.042 9 1 1.67 0.14
ATOM 2728 OD1 ASP D 41 21.714 76.286 133.170 9 1 1.48 -0.57
ATOM 2729 OD2 ASP D 41 20.582 74.604 134.044 9 1 1.48 -0.57
ATOM 2730 N GLY D 42 21.476 72.284 129.400 5 1 1.63 -0.15
ATOM 2731 CA GLY D 42 21.032 71.548 128.216 5 1 1.99 0.10
ATOM 2732 C GLY D 42 21.920 71.659 126.986 5 1 1.67 0.60
ATOM 2733 O GLY D 42 21.459 71.508 125.851 5 1 1.38 -0.55
ATOM 2734 N PHE D 43 23.206 71.893 127.204 3 1 1.63 -0.15
ATOM 2735 CA PHE D 43 24.145 72.046 126.099 3 0 2.03 0.10
ATOM 2736 C PHE D 43 24.795 70.746 125.625 3 0 1.67 0.60
ATOM 2737 O PHE D 43 25.498 70.072 126.383 3 1 1.38 -0.55
ATOM 2738 CB PHE D 43 25.220 73.065 126.497 7 0 1.99 0.00
ATOM 2739 CG PHE D 43 26.145 73.455 125.378 7 0 1.82 0.00
ATOM 2740 CD1 PHE D 43 27.167 72.604 124.965 7 0 1.78 0.00
ATOM 2741 CD2 PHE D 43 26.004 74.686 124.747 7 1 1.78 0.00
ATOM 2742 CE1 PHE D 43 28.035 72.973 123.941 7 0 1.78 0.00
ATOM 2743 CE2 PHE D 43 26.865 75.068 123.722 7 0 1.78 0.00
ATOM 2744 CZ PHE D 43 27.883 74.211 123.319 7 0 1.78 0.00
ATOM 2745 N GLY D 44 24.551 70.404 124.361 5 0 1.63 -0.15
ATOM 2746 CA GLY D 44 25.130 69.205 123.776 5 1 1.99 0.10
ATOM 2747 C GLY D 44 24.419 67.905 124.102 5 1 1.67 0.60
ATOM 2748 O GLY D 44 25.001 67.011 124.714 5 1 1.38 -0.55
ATOM 2749 N ALA D 45 23.170 67.788 123.667 12 0 1.63 -0.15
ATOM 2750 CA ALA D 45 22.374 66.594 123.925 12 1 2.03 0.10
ATOM 2751 C ALA D 45 22.946 65.327 123.294 12 1 1.67 0.60
ATOM 2752 O ALA D 45 23.209 64.343 123.987 12 1 1.38 -0.55
ATOM 2753 CB ALA D 45 20.948 66.814 123.437 12 1 1.94 0.00
ATOM 2754 N CYS D 46 23.136 65.351 121.978 5 0 1.63 -0.15
ATOM 2755 CA CYS D 46 23.655 64.193 121.251 5 1 2.03 0.10
ATOM 2756 C CYS D 46 25.131 63.893 121.523 5 1 1.67 0.60
ATOM 2757 O CYS D 46 25.757 63.113 120.802 5 1 1.38 -0.55
ATOM 2758 CB CYS D 46 23.450 64.373 119.746 5 1 1.99 0.19
ATOM 2759 SG CYS D 46 24.572 65.554 118.972 5 1 1.69 -0.19
ATOM 2760 N GLU D 47 25.681 64.514 122.561 8 0 1.63 -0.15
ATOM 2761 CA GLU D 47 27.073 64.304 122.955 8 1 2.03 0.10
ATOM 2762 C GLU D 47 28.087 64.564 121.839 8 0 1.67 0.60
ATOM 2763 O GLU D 47 29.236 64.127 121.924 8 1 1.38 -0.55
ATOM 2764 CB GLU D 47 27.246 62.874 123.477 8 1 1.99 0.00
ATOM 2765 CG GLU D 47 26.330 62.530 124.645 8 1 1.99 0.00
ATOM 2766 CD GLU D 47 26.298 61.046 124.945 9 1 1.67 0.14
ATOM 2767 OE1 GLU D 47 27.368 60.469 125.235 9 1 1.48 -0.57
ATOM 2768 OE2 GLU D 47 25.197 60.455 124.885 9 1 1.48 -0.57
ATOM 2769 N GLY D 48 27.662 65.270 120.795 5 0 1.63 -0.15
ATOM 2770 CA GLY D 48 28.563 65.578 119.695 5 1 1.99 0.10
ATOM 2771 C GLY D 48 28.522 64.574 118.560 5 1 1.67 0.60
ATOM 2772 O GLY D 48 29.476 63.826 118.349 5 1 1.38 -0.55
ATOM 2773 N THR D 49 27.413 64.555 117.829 2 0 1.63 -0.15
ATOM 2774 CA THR D 49 27.254 63.645 116.703 2 1 2.03 0.10
ATOM 2775 C THR D 49 26.333 64.327 115.703 2 1 1.67 0.60
ATOM 2776 O THR D 49 25.637 63.672 114.923 2 1 1.38 -0.55
ATOM 2777 CB THR D 49 26.619 62.311 117.138 2 1 2.03 0.25
ATOM 2778 OG1 THR D 49 27.199 61.886 118.378 2 1 1.38 -0.25
ATOM 2779 CG2 THR D 49 26.876 61.240 116.087 2 1 1.94 0.00
ATOM 2780 N LEU D 50 26.340 65.657 115.747 12 0 1.63 -0.15
ATOM 2781 CA LEU D 50 25.516 66.483 114.876 12 1 2.03 0.10
ATOM 2782 C LEU D 50 24.140 65.877 114.639 12 0 1.67 0.60
ATOM 2783 O LEU D 50 23.728 65.664 113.500 12 1 1.38 -0.55
ATOM 2784 CB LEU D 50 26.227 66.728 113.541 10 1 1.99 0.00
ATOM 2785 CG LEU D 50 27.433 67.676 113.588 10 0 2.03 0.00
ATOM 2786 CD1 LEU D 50 28.563 67.043 114.385 10 1 1.94 0.00
ATOM 2787 CD2 LEU D 50 27.896 67.989 112.177 10 1 1.94 0.00
ATOM 2788 N ALA D 51 23.436 65.600 115.733 12 0 1.63 -0.15
ATOM 2789 CA ALA D 51 22.097 65.035 115.669 12 1 2.03 0.10
ATOM 2790 C ALA D 51 21.104 66.081 116.170 12 1 1.67 0.60
ATOM 2791 O ALA D 51 19.934 66.073 115.791 12 1 1.38 -0.55
ATOM 2792 CB ALA D 51 22.015 63.777 116.525 12 1 1.94 0.00
ATOM 2793 N CYS D 52 21.586 66.981 117.022 5 0 1.63 -0.15
ATOM 2794 CA CYS D 52 20.749 68.044 117.571 5 1 2.03 0.10
ATOM 2795 C CYS D 52 21.287 69.407 117.146 5 1 1.67 0.60
ATOM 2796 O CYS D 52 21.823 69.559 116.048 5 0 1.38 -0.55
ATOM 2797 CB CYS D 52 20.718 67.959 119.101 5 1 1.99 0.19
ATOM 2798 SG CYS D 52 22.318 68.233 119.898 5 1 1.69 -0.19
ATOM 2799 N SER D 53 21.141 70.398 118.018 2 0 1.63 -0.15
ATOM 2800 CA SER D 53 21.622 71.745 117.737 2 0 2.03 0.10
ATOM 2801 C SER D 53 21.765 72.505 119.050 2 1 1.67 0.60
ATOM 2802 O SER D 53 21.822 73.735 119.072 2 1 1.38 -0.55
ATOM 2803 CB SER D 53 20.644 72.476 116.814 2 1 1.99 0.25
ATOM 2804 OG SER D 53 19.390 72.659 117.445 2 1 1.38 -0.25
ATOM 2805 N THR D 54 21.831 71.753 120.145 2 0 1.63 -0.15
ATOM 2806 CA THR D 54 21.950 72.327 121.478 2 1 2.03 0.10
ATOM 2807 C THR D 54 23.350 72.848 121.799 2 0 1.67 0.60
ATOM 2808 O THR D 54 23.547 73.525 122.809 2 1 1.38 -0.55
ATOM 2809 CB THR D 54 21.544 71.297 122.554 2 1 2.03 0.25
ATOM 2810 OG1 THR D 54 22.443 70.180 122.519 2 0 1.38 -0.25
ATOM 2811 CG2 THR D 54 20.124 70.806 122.303 2 1 1.94 0.00
ATOM 2812 N CYS D 55 24.321 72.530 120.948 5 0 1.63 -0.15
ATOM 2813 CA CYS D 55 25.686 72.994 121.166 5 0 2.03 0.10
ATOM 2814 C CYS D 55 25.894 74.338 120.472 5 0 1.67 0.60
ATOM 2815 O CYS D 55 27.012 74.847 120.391 5 0 1.38 -0.55
ATOM 2816 CB CYS D 55 26.695 71.971 120.638 5 1 1.99 0.19
ATOM 2817 SG CYS D 55 26.620 71.679 118.856 5 1 1.69 -0.19
ATOM 2818 N HIS D 56 24.795 74.899 119.974 4 0 1.63 -0.15
ATOM 2819 CA HIS D 56 24.785 76.185 119.278 3 0 2.03 0.10
ATOM 2820 C HIS D 56 25.567 77.245 120.055 3 0 1.67 0.60
ATOM 2821 O HIS D 56 25.380 77.409 121.260 3 0 1.38 -0.55
ATOM 2822 CB HIS D 56 23.328 76.632 119.087 3 1 1.99 0.00
ATOM 2823 CG HIS D 56 23.166 77.896 118.299 4 0 1.82 0.10
ATOM 2824 ND1 HIS D 56 21.939 78.492 118.106 4 1 1.54 -0.10
ATOM 2825 CD2 HIS D 56 24.065 78.671 117.648 4 0 1.87 0.10
ATOM 2826 CE1 HIS D 56 22.088 79.580 117.371 4 0 1.87 0.30
ATOM 2827 NE2 HIS D 56 23.368 79.712 117.080 4 0 1.54 -0.40
ATOM 2828 N LEU D 57 26.443 77.961 119.356 12 0 1.63 -0.15
ATOM 2829 CA LEU D 57 27.258 79.007 119.970 12 0 2.03 0.10
ATOM 2830 C LEU D 57 27.504 80.185 119.034 12 0 1.67 0.60
ATOM 2831 O LEU D 57 27.642 80.013 117.826 12 0 1.38 -0.55
ATOM 2832 CB LEU D 57 28.607 78.436 120.415 10 0 1.99 0.00
ATOM 2833 CG LEU D 57 28.647 77.622 121.709 10 0 2.03 0.00
ATOM 2834 CD1 LEU D 57 30.036 77.031 121.904 10 0 1.94 0.00
ATOM 2835 CD2 LEU D 57 28.271 78.517 122.882 10 0 1.94 0.00
ATOM 2836 N ILE D 58 27.566 81.384 119.606 12 0 1.63 -0.15
ATOM 2837 CA ILE D 58 27.808 82.601 118.837 12 0 2.03 0.10
ATOM 2838 C ILE D 58 29.256 83.036 119.062 12 0 1.67 0.60
ATOM 2839 O ILE D 58 29.667 83.283 120.195 12 1 1.38 -0.55
ATOM 2840 CB ILE D 58 26.854 83.728 119.282 10 0 2.03 0.00
ATOM 2841 CG1 ILE D 58 25.403 83.256 119.153 10 0 1.99 0.00
ATOM 2842 CG2 ILE D 58 27.086 84.972 118.437 10 1 1.94 0.00
ATOM 2843 CD1 ILE D 58 24.382 84.224 119.704 10 1 1.94 0.00
ATOM 2844 N PHE D 59 30.025 83.131 117.979 3 0 1.63 -0.15
ATOM 2845 CA PHE D 59 31.436 83.508 118.062 3 0 2.03 0.10
ATOM 2846 C PHE D 59 31.729 84.961 117.712 3 1 1.67 0.60
ATOM 2847 O PHE D 59 30.861 85.692 117.236 3 0 1.38 -0.55
ATOM 2848 CB PHE D 59 32.277 82.623 117.132 7 0 1.99 0.00
ATOM 2849 CG PHE D 59 32.119 81.153 117.383 7 0 1.82 0.00
ATOM 2850 CD1 PHE D 59 30.893 80.527 117.185 7 0 1.78 0.00
ATOM 2851 CD2 PHE D 59 33.198 80.393 117.820 7 0 1.78 0.00
ATOM 2852 CE1 PHE D 59 30.741 79.166 117.420 7 0 1.78 0.00
ATOM 2853 CE2 PHE D 59 33.058 79.030 118.060 7 0 1.78 0.00
ATOM 2854 CZ PHE D 59 31.827 78.414 117.860 7 0 1.78 0.00
ATOM 2855 N GLU D 60 32.972 85.365 117.951 8 0 1.63 -0.15
ATOM 2856 CA GLU D 60 33.426 86.714 117.643 8 1 2.03 0.10
ATOM 2857 C GLU D 60 33.864 86.692 116.180 8 0 1.67 0.60
ATOM 2858 O GLU D 60 34.448 85.710 115.723 8 0 1.38 -0.55
ATOM 2859 CB GLU D 60 34.611 87.093 118.531 8 1 1.99 0.00
ATOM 2860 CG GLU D 60 34.313 87.034 120.018 8 1 1.99 0.00
ATOM 2861 CD GLU D 60 35.527 87.353 120.867 9 1 1.67 0.14
ATOM 2862 OE1 GLU D 60 36.534 86.625 120.762 9 1 1.48 -0.57
ATOM 2863 OE2 GLU D 60 35.472 88.333 121.640 9 1 1.48 -0.57
ATOM 2864 N GLN D 61 33.585 87.767 115.451 2 1 1.63 -0.15
ATOM 2865 CA GLN D 61 33.941 87.831 114.039 3 0 2.03 0.10
ATOM 2866 C GLN D 61 35.357 87.377 113.699 3 0 1.67 0.60
ATOM 2867 O GLN D 61 35.538 86.517 112.837 3 0 1.38 -0.55
ATOM 2868 CB GLN D 61 33.718 89.243 113.496 3 1 1.99 0.00
ATOM 2869 CG GLN D 61 32.472 89.372 112.632 2 1 1.99 0.00
ATOM 2870 CD GLN D 61 32.467 88.389 111.473 2 1 1.67 0.55
ATOM 2871 OE1 GLN D 61 33.425 88.314 110.704 2 1 1.38 -0.55
ATOM 2872 NE2 GLN D 61 31.383 87.633 111.342 2 1 1.63 0.00
ATOM 2873 N HIS D 62 36.358 87.943 114.369 4 1 1.63 -0.15
ATOM 2874 CA HIS D 62 37.746 87.576 114.091 3 0 2.03 0.10
ATOM 2875 C HIS D 62 37.997 86.092 114.342 3 0 1.67 0.60
ATOM 2876 O HIS D 62 38.886 85.494 113.736 3 0 1.38 -0.55
ATOM 2877 CB HIS D 62 38.715 88.414 114.934 3 1 1.99 0.00
ATOM 2878 CG HIS D 62 38.773 88.016 116.376 4 1 1.82 0.10
ATOM 2879 ND1 HIS D 62 37.713 88.185 117.240 4 1 1.54 -0.10
ATOM 2880 CD2 HIS D 62 39.769 87.462 117.107 4 1 1.87 0.10
ATOM 2881 CE1 HIS D 62 38.055 87.756 118.442 4 1 1.87 0.30
ATOM 2882 NE2 HIS D 62 39.298 87.311 118.388 4 1 1.54 -0.40
ATOM 2883 N ILE D 63 37.212 85.505 115.238 12 0 1.63 -0.15
ATOM 2884 CA ILE D 63 37.338 84.089 115.560 12 0 2.03 0.10
ATOM 2885 C ILE D 63 36.535 83.268 114.554 12 0 1.67 0.60
ATOM 2886 O ILE D 63 37.031 82.291 113.995 12 0 1.38 -0.55
ATOM 2887 CB ILE D 63 36.803 83.778 116.976 10 0 2.03 0.00
ATOM 2888 CG1 ILE D 63 37.721 84.389 118.038 10 0 1.99 0.00
ATOM 2889 CG2 ILE D 63 36.688 82.275 117.169 10 0 1.94 0.00
ATOM 2890 CD1 ILE D 63 39.110 83.781 118.083 10 1 1.94 0.00
ATOM 2891 N PHE D 64 35.292 83.680 114.336 3 0 1.63 -0.15
ATOM 2892 CA PHE D 64 34.389 83.002 113.417 3 0 2.03 0.10
ATOM 2893 C PHE D 64 34.994 82.783 112.034 3 0 1.67 0.60
ATOM 2894 O PHE D 64 35.160 81.648 111.589 3 1 1.38 -0.55
ATOM 2895 CB PHE D 64 33.097 83.809 113.280 7 0 1.99 0.00
ATOM 2896 CG PHE D 64 32.129 83.239 112.282 7 0 1.82 0.00
ATOM 2897 CD1 PHE D 64 31.516 82.010 112.507 7 0 1.78 0.00
ATOM 2898 CD2 PHE D 64 31.826 83.936 111.117 7 0 1.78 0.00
ATOM 2899 CE1 PHE D 64 30.613 81.484 111.588 7 1 1.78 0.00
ATOM 2900 CE2 PHE D 64 30.926 83.419 110.191 7 1 1.78 0.00
ATOM 2901 CZ PHE D 64 30.318 82.191 110.427 7 1 1.78 0.00
ATOM 2902 N GLU D 65 35.316 83.884 111.362 8 0 1.63 -0.15
ATOM 2903 CA GLU D 65 35.886 83.843 110.020 8 1 2.03 0.10
ATOM 2904 C GLU D 65 37.089 82.910 109.896 8 1 1.67 0.60
ATOM 2905 O GLU D 65 37.209 82.171 108.920 8 1 1.38 -0.55
ATOM 2906 CB GLU D 65 36.276 85.259 109.584 8 1 1.99 0.00
ATOM 2907 CG GLU D 65 37.342 85.909 110.455 8 1 1.99 0.00
ATOM 2908 CD GLU D 65 37.326 87.425 110.371 9 1 1.67 0.14
ATOM 2909 OE1 GLU D 65 38.257 88.060 110.910 9 1 1.48 -0.57
ATOM 2910 OE2 GLU D 65 36.379 87.986 109.778 9 1 1.48 -0.57
ATOM 2911 N LYS D 66 37.974 82.939 110.889 4 0 1.63 -0.15
ATOM 2912 CA LYS D 66 39.159 82.094 110.861 4 1 2.03 0.10
ATOM 2913 C LYS D 66 38.869 80.639 111.216 4 1 1.67 0.60
ATOM 2914 O LYS D 66 39.720 79.771 111.024 2 1 1.38 -0.55
ATOM 2915 CB LYS D 66 40.229 82.652 111.802 4 1 1.99 0.00
ATOM 2916 CG LYS D 66 40.805 83.988 111.354 1 1 1.99 0.00
ATOM 2917 CD LYS D 66 41.919 84.447 112.282 11 1 1.99 0.00
ATOM 2918 CE LYS D 66 42.519 85.768 111.823 11 1 1.99 0.25
ATOM 2919 NZ LYS D 66 43.623 86.213 112.720 11 1 1.47 0.75
ATOM 2920 N LEU D 67 37.673 80.368 111.730 12 0 1.63 -0.15
ATOM 2921 CA LEU D 67 37.309 79.003 112.095 12 1 2.03 0.10
ATOM 2922 C LEU D 67 37.233 78.095 110.877 12 0 1.67 0.60
ATOM 2923 O LEU D 67 37.149 78.564 109.739 12 1 1.38 -0.55
ATOM 2924 CB LEU D 67 35.967 78.971 112.830 10 0 1.99 0.00
ATOM 2925 CG LEU D 67 35.954 79.480 114.272 10 0 2.03 0.00
ATOM 2926 CD1 LEU D 67 34.558 79.328 114.841 10 0 1.94 0.00
ATOM 2927 CD2 LEU D 67 36.957 78.696 115.106 10 1 1.94 0.00
ATOM 2928 N GLU D 68 37.261 76.790 111.121 8 0 1.63 -0.15
ATOM 2929 CA GLU D 68 37.206 75.814 110.046 8 1 2.03 0.10
ATOM 2930 C GLU D 68 35.966 75.965 109.178 8 1 1.67 0.60
ATOM 2931 O GLU D 68 35.083 76.771 109.465 8 1 1.38 -0.55
ATOM 2932 CB GLU D 68 37.282 74.400 110.614 8 1 1.99 0.00
ATOM 2933 CG GLU D 68 38.644 74.066 111.203 8 1 1.99 0.00
ATOM 2934 CD GLU D 68 39.768 74.231 110.197 9 1 1.67 0.14
ATOM 2935 OE1 GLU D 68 39.740 73.543 109.154 9 1 1.48 -0.57
ATOM 2936 OE2 GLU D 68 40.682 75.049 110.442 9 1 1.48 -0.57
ATOM 2937 N ALA D 69 35.919 75.180 108.107 12 1 1.63 -0.15
ATOM 2938 CA ALA D 69 34.806 75.213 107.171 12 1 2.03 0.10
ATOM 2939 C ALA D 69 33.585 74.493 107.723 12 0 1.67 0.60
ATOM 2940 O ALA D 69 33.707 73.459 108.380 12 1 1.38 -0.55
ATOM 2941 CB ALA D 69 35.230 74.585 105.847 12 1 1.94 0.00
ATOM 2942 N ILE D 70 32.406 75.046 107.455 12 1 1.63 -0.15
ATOM 2943 CA ILE D 70 31.160 74.445 107.915 12 0 2.03 0.10
ATOM 2944 C ILE D 70 30.842 73.270 106.997 12 0 1.67 0.60
ATOM 2945 O ILE D 70 31.106 73.321 105.797 12 1 1.38 -0.55
ATOM 2946 CB ILE D 70 29.996 75.465 107.869 10 1 2.03 0.00
ATOM 2947 CG1 ILE D 70 28.707 74.827 108.401 10 0 1.99 0.00
ATOM 2948 CG2 ILE D 70 29.797 75.953 106.445 10 1 1.94 0.00
ATOM 2949 CD1 ILE D 70 27.534 75.785 108.476 10 1 1.94 0.00
ATOM 2950 N THR D 71 30.292 72.208 107.569 2 0 1.63 -0.15
ATOM 2951 CA THR D 71 29.952 71.021 106.797 2 1 2.03 0.10
ATOM 2952 C THR D 71 28.460 70.962 106.500 2 1 1.67 0.60
ATOM 2953 O THR D 71 27.715 71.902 106.790 2 1 1.38 -0.55
ATOM 2954 CB THR D 71 30.350 69.737 107.544 2 1 2.03 0.25
ATOM 2955 OG1 THR D 71 29.585 69.629 108.749 2 0 1.38 -0.25
ATOM 2956 CG2 THR D 71 31.831 69.765 107.896 2 1 1.94 0.00
ATOM 2957 N ASP D 72 28.032 69.850 105.914 8 1 1.63 -0.15
ATOM 2958 CA ASP D 72 26.630 69.645 105.585 9 1 2.03 0.10
ATOM 2959 C ASP D 72 25.810 69.569 106.867 8 0 1.67 0.60
ATOM 2960 O ASP D 72 24.987 70.443 107.144 8 0 1.38 -0.55
ATOM 2961 CB ASP D 72 26.457 68.357 104.768 9 1 1.99 0.00
ATOM 2962 CG ASP D 72 27.154 67.155 105.397 9 1 1.67 0.14
ATOM 2963 OD1 ASP D 72 26.981 66.031 104.872 9 1 1.48 -0.57
ATOM 2964 OD2 ASP D 72 27.874 67.325 106.403 9 1 1.48 -0.57
ATOM 2965 N GLU D 73 26.060 68.526 107.651 8 0 1.63 -0.15
ATOM 2966 CA GLU D 73 25.371 68.300 108.915 8 0 2.03 0.10
ATOM 2967 C GLU D 73 25.381 69.532 109.816 8 0 1.67 0.60
ATOM 2968 O GLU D 73 24.337 69.942 110.329 8 0 1.38 -0.55
ATOM 2969 CB GLU D 73 26.019 67.125 109.649 8 0 1.99 0.00
ATOM 2970 CG GLU D 73 25.778 65.772 109.004 8 1 1.99 0.00
ATOM 2971 CD GLU D 73 24.428 65.191 109.371 9 1 1.67 0.14
ATOM 2972 OE1 GLU D 73 24.238 64.838 110.554 9 1 1.48 -0.57
ATOM 2973 OE2 GLU D 73 23.558 65.092 108.482 9 1 1.48 -0.57
ATOM 2974 N GLU D 74 26.560 70.118 110.009 8 0 1.63 -0.15
ATOM 2975 CA GLU D 74 26.692 71.296 110.859 8 0 2.03 0.10
ATOM 2976 C GLU D 74 25.649 72.334 110.464 8 0 1.67 0.60
ATOM 2977 O GLU D 74 24.893 72.821 111.306 8 0 1.38 -0.55
ATOM 2978 CB GLU D 74 28.097 71.893 110.733 8 0 1.99 0.00
ATOM 2979 CG GLU D 74 28.474 72.822 111.880 8 0 1.99 0.00
ATOM 2980 CD GLU D 74 29.855 73.430 111.720 9 0 1.67 0.14
ATOM 2981 OE1 GLU D 74 30.822 72.671 111.493 9 1 1.48 -0.57
ATOM 2982 OE2 GLU D 74 29.976 74.668 111.827 9 0 1.48 -0.57
ATOM 2983 N ASN D 75 25.606 72.661 109.177 2 0 1.63 -0.15
ATOM 2984 CA ASN D 75 24.652 73.635 108.662 2 0 2.03 0.10
ATOM 2985 C ASN D 75 23.236 73.084 108.797 2 0 1.67 0.60
ATOM 2986 O ASN D 75 22.334 73.768 109.279 2 0 1.38 -0.55
ATOM 2987 CB ASN D 75 24.942 73.933 107.188 2 1 1.99 0.00
ATOM 2988 CG ASN D 75 24.049 75.022 106.625 2 1 1.67 0.55
ATOM 2989 OD1 ASN D 75 24.021 75.254 105.417 2 1 1.38 -0.55
ATOM 2990 ND2 ASN D 75 23.322 75.704 107.502 2 1 1.63 0.00
ATOM 2991 N ASP D 76 23.062 71.838 108.365 8 0 1.63 -0.15
ATOM 2992 CA ASP D 76 21.774 71.152 108.408 9 1 2.03 0.10
ATOM 2993 C ASP D 76 20.837 71.638 109.507 8 1 1.67 0.60
ATOM 2994 O ASP D 76 19.917 72.416 109.254 8 1 1.38 -0.55
ATOM 2995 CB ASP D 76 21.991 69.642 108.561 9 1 1.99 0.00
ATOM 2996 CG ASP D 76 22.568 69.005 107.312 9 1 1.67 0.14
ATOM 2997 OD1 ASP D 76 22.843 67.786 107.340 9 1 1.48 -0.57
ATOM 2998 OD2 ASP D 76 22.742 69.720 106.302 9 1 1.48 -0.57
ATOM 2999 N MET D 77 21.078 71.176 110.729 3 0 1.63 -0.15
ATOM 3000 CA MET D 77 20.241 71.542 111.865 3 1 2.03 0.10
ATOM 3001 C MET D 77 20.455 72.964 112.362 3 0 1.67 0.60
ATOM 3002 O MET D 77 19.590 73.525 113.035 12 0 1.38 -0.55
ATOM 3003 CB MET D 77 20.467 70.549 113.000 7 1 1.99 0.00
ATOM 3004 CG MET D 77 19.931 69.167 112.685 7 1 1.99 0.06
ATOM 3005 SD MET D 77 20.934 67.861 113.385 7 1 1.76 -0.12
ATOM 3006 CE MET D 77 22.060 67.565 112.019 7 1 1.94 0.06
ATOM 3007 N LEU D 78 21.604 73.544 112.034 12 0 1.63 -0.15
ATOM 3008 CA LEU D 78 21.893 74.908 112.454 12 0 2.03 0.10
ATOM 3009 C LEU D 78 20.895 75.840 111.778 12 0 1.67 0.60
ATOM 3010 O LEU D 78 20.645 76.947 112.250 12 0 1.38 -0.55
ATOM 3011 CB LEU D 78 23.318 75.301 112.058 10 0 1.99 0.00
ATOM 3012 CG LEU D 78 23.808 76.659 112.562 10 0 2.03 0.00
ATOM 3013 CD1 LEU D 78 23.812 76.665 114.083 10 0 1.94 0.00
ATOM 3014 CD2 LEU D 78 25.202 76.933 112.028 10 1 1.94 0.00
ATOM 3015 N ASP D 79 20.322 75.376 110.673 8 0 1.63 -0.15
ATOM 3016 CA ASP D 79 19.348 76.160 109.924 9 1 2.03 0.10
ATOM 3017 C ASP D 79 18.010 76.242 110.647 8 0 1.67 0.60
ATOM 3018 O ASP D 79 17.236 77.173 110.429 8 1 1.38 -0.55
ATOM 3019 CB ASP D 79 19.134 75.552 108.537 9 1 1.99 0.00
ATOM 3020 CG ASP D 79 20.389 75.576 107.691 9 1 1.67 0.14
ATOM 3021 OD1 ASP D 79 20.899 76.682 107.415 9 1 1.48 -0.57
ATOM 3022 OD2 ASP D 79 20.864 74.487 107.304 9 1 1.48 -0.57
ATOM 3023 N LEU D 80 17.735 75.263 111.502 12 0 1.63 -0.15
ATOM 3024 CA LEU D 80 16.479 75.245 112.240 12 1 2.03 0.10
ATOM 3025 C LEU D 80 16.646 75.504 113.731 12 1 1.67 0.60
ATOM 3026 O LEU D 80 15.684 75.414 114.493 12 1 1.38 -0.55
ATOM 3027 CB LEU D 80 15.754 73.916 112.019 10 1 1.99 0.00
ATOM 3028 CG LEU D 80 15.015 73.791 110.684 10 1 2.03 0.00
ATOM 3029 CD1 LEU D 80 14.462 72.387 110.530 10 1 1.94 0.00
ATOM 3030 CD2 LEU D 80 13.891 74.819 110.624 10 1 1.94 0.00
ATOM 3031 N ALA D 81 17.867 75.824 114.146 12 0 1.63 -0.15
ATOM 3032 CA ALA D 81 18.132 76.115 115.550 12 1 2.03 0.10
ATOM 3033 C ALA D 81 17.495 77.464 115.868 12 0 1.67 0.60
ATOM 3034 O ALA D 81 17.386 78.319 114.990 12 1 1.38 -0.55
ATOM 3035 CB ALA D 81 19.632 76.169 115.802 12 1 1.94 0.00
ATOM 3036 N TYR D 82 17.068 77.653 117.113 3 1 1.63 -0.15
ATOM 3037 CA TYR D 82 16.443 78.911 117.505 3 1 2.03 0.10
ATOM 3038 C TYR D 82 17.487 79.982 117.800 3 0 1.67 0.60
ATOM 3039 O TYR D 82 18.604 79.677 118.215 3 0 1.38 -0.55
ATOM 3040 CB TYR D 82 15.539 78.710 118.728 3 1 1.99 0.00
ATOM 3041 CG TYR D 82 16.259 78.369 120.018 3 1 1.82 0.00
ATOM 3042 CD1 TYR D 82 17.037 79.319 120.685 6 1 1.78 0.00
ATOM 3043 CD2 TYR D 82 16.154 77.097 120.579 6 1 1.78 0.00
ATOM 3044 CE1 TYR D 82 17.693 79.009 121.879 6 0 1.78 0.00
ATOM 3045 CE2 TYR D 82 16.805 76.776 121.771 6 1 1.78 0.00
ATOM 3046 CZ TYR D 82 17.570 77.737 122.414 6 1 1.82 0.25
ATOM 3047 OH TYR D 82 18.213 77.422 123.588 6 1 1.38 -0.25
ATOM 3048 N GLY D 83 17.110 81.237 117.583 5 1 1.63 -0.15
ATOM 3049 CA GLY D 83 18.020 82.339 117.833 5 1 1.99 0.10
ATOM 3050 C GLY D 83 19.273 82.308 116.976 5 1 1.67 0.60
ATOM 3051 O GLY D 83 20.367 82.594 117.463 5 1 1.38 -0.55
ATOM 3052 N LEU D 84 19.117 81.961 115.702 12 1 1.63 -0.15
ATOM 3053 CA LEU D 84 20.246 81.904 114.778 12 0 2.03 0.10
ATOM 3054 C LEU D 84 20.918 83.261 114.628 12 1 1.67 0.60
ATOM 3055 O LEU D 84 20.262 84.300 114.692 12 1 1.38 -0.55
ATOM 3056 CB LEU D 84 19.784 81.412 113.405 10 1 1.99 0.00
ATOM 3057 CG LEU D 84 19.998 79.933 113.086 10 0 2.03 0.00
ATOM 3058 CD1 LEU D 84 19.317 79.588 111.776 10 1 1.94 0.00
ATOM 3059 CD2 LEU D 84 21.488 79.648 113.007 10 1 1.94 0.00
ATOM 3060 N THR D 85 22.231 83.247 114.423 2 0 1.63 -0.15
ATOM 3061 CA THR D 85 22.991 84.480 114.269 2 1 2.03 0.10
ATOM 3062 C THR D 85 23.996 84.337 113.126 2 1 1.67 0.60
ATOM 3063 O THR D 85 24.250 83.230 112.650 2 1 1.38 -0.55
ATOM 3064 CB THR D 85 23.737 84.831 115.581 2 1 2.03 0.25
ATOM 3065 OG1 THR D 85 23.854 86.252 115.702 2 1 1.38 -0.25
ATOM 3066 CG2 THR D 85 25.130 84.227 115.587 2 0 1.94 0.00
ATOM 3067 N ASP D 86 24.566 85.457 112.688 8 1 1.63 -0.15
ATOM 3068 CA ASP D 86 25.535 85.447 111.597 9 1 2.03 0.10
ATOM 3069 C ASP D 86 26.954 85.156 112.073 8 1 1.67 0.60
ATOM 3070 O ASP D 86 27.925 85.524 111.415 8 1 1.38 -0.55
ATOM 3071 CB ASP D 86 25.515 86.784 110.856 9 1 1.99 0.00
ATOM 3072 CG ASP D 86 24.254 86.981 110.040 9 1 1.67 0.14
ATOM 3073 OD1 ASP D 86 24.093 88.065 109.441 9 1 1.48 -0.57
ATOM 3074 OD2 ASP D 86 23.420 86.054 109.992 9 1 1.48 -0.57
ATOM 3075 N ARG D 87 27.065 84.491 113.218 4 0 1.63 -0.15
ATOM 3076 CA ARG D 87 28.361 84.140 113.787 4 0 2.03 0.10
ATOM 3077 C ARG D 87 28.213 82.872 114.609 4 0 1.67 0.60
ATOM 3078 O ARG D 87 29.109 82.498 115.367 3 0 1.38 -0.55
ATOM 3079 CB ARG D 87 28.861 85.259 114.697 4 0 1.99 0.00
ATOM 3080 CG ARG D 87 29.238 86.541 113.990 4 1 1.99 0.00
ATOM 3081 CD ARG D 87 29.512 87.617 115.018 4 1 1.99 0.10
ATOM 3082 NE ARG D 87 28.288 88.004 115.711 1 1 1.63 -0.10
ATOM 3083 CZ ARG D 87 28.247 88.466 116.955 1 1 1.67 0.50
ATOM 3084 NH1 ARG D 87 29.365 88.595 117.654 1 1 1.63 0.25
ATOM 3085 NH2 ARG D 87 27.087 88.804 117.500 1 1 1.63 0.25
ATOM 3086 N SER D 88 27.073 82.209 114.446 2 0 1.63 -0.15
ATOM 3087 CA SER D 88 26.786 80.995 115.190 2 0 2.03 0.10
ATOM 3088 C SER D 88 27.009 79.706 114.411 2 0 1.67 0.60
ATOM 3089 O SER D 88 26.880 79.672 113.188 2 1 1.38 -0.55
ATOM 3090 CB SER D 88 25.347 81.036 115.700 2 0 1.99 0.25
ATOM 3091 OG SER D 88 24.424 81.157 114.632 2 0 1.38 -0.25
ATOM 3092 N ARG D 89 27.338 78.647 115.143 4 0 1.63 -0.15
ATOM 3093 CA ARG D 89 27.581 77.333 114.562 4 0 2.03 0.10
ATOM 3094 C ARG D 89 27.737 76.299 115.678 4 0 1.67 0.60
ATOM 3095 O ARG D 89 28.042 76.650 116.817 3 0 1.38 -0.55
ATOM 3096 CB ARG D 89 28.836 77.367 113.689 4 1 1.99 0.00
ATOM 3097 CG ARG D 89 30.118 77.647 114.445 4 0 1.99 0.00
ATOM 3098 CD ARG D 89 31.282 77.834 113.487 4 0 1.99 0.10
ATOM 3099 NE ARG D 89 31.297 76.808 112.446 1 0 1.63 -0.10
ATOM 3100 CZ ARG D 89 32.293 76.626 111.585 1 1 1.67 0.50
ATOM 3101 NH1 ARG D 89 33.370 77.401 111.635 1 1 1.63 0.25
ATOM 3102 NH2 ARG D 89 32.210 75.672 110.669 1 1 1.63 0.25
ATOM 3103 N LEU D 90 27.526 75.028 115.347 12 0 1.63 -0.15
ATOM 3104 CA LEU D 90 27.632 73.953 116.331 12 0 2.03 0.10
ATOM 3105 C LEU D 90 28.974 73.964 117.064 12 0 1.67 0.60
ATOM 3106 O LEU D 90 30.038 73.893 116.445 12 0 1.38 -0.55
ATOM 3107 CB LEU D 90 27.406 72.604 115.645 10 0 1.99 0.00
ATOM 3108 CG LEU D 90 26.118 72.492 114.820 10 0 2.03 0.00
ATOM 3109 CD1 LEU D 90 25.995 71.085 114.271 10 0 1.94 0.00
ATOM 3110 CD2 LEU D 90 24.904 72.831 115.677 10 0 1.94 0.00
ATOM 3111 N GLY D 91 28.910 74.055 118.389 5 0 1.63 -0.15
ATOM 3112 CA GLY D 91 30.112 74.104 119.201 5 0 1.99 0.10
ATOM 3113 C GLY D 91 30.921 72.824 119.325 5 0 1.67 0.60
ATOM 3114 O GLY D 91 32.135 72.877 119.529 5 0 1.38 -0.55
ATOM 3115 N CYS D 92 30.269 71.673 119.208 5 0 1.63 -0.15
ATOM 3116 CA CYS D 92 30.986 70.405 119.327 5 0 2.03 0.10
ATOM 3117 C CYS D 92 31.977 70.226 118.180 5 0 1.67 0.60
ATOM 3118 O CYS D 92 32.904 69.416 118.262 5 1 1.38 -0.55
ATOM 3119 CB CYS D 92 30.002 69.226 119.360 5 1 1.99 0.19
ATOM 3120 SG CYS D 92 29.064 68.949 117.836 5 1 1.69 -0.19
ATOM 3121 N GLN D 93 31.784 70.997 117.114 2 0 1.63 -0.15
ATOM 3122 CA GLN D 93 32.660 70.926 115.954 3 1 2.03 0.10
ATOM 3123 C GLN D 93 33.946 71.707 116.185 3 1 1.67 0.60
ATOM 3124 O GLN D 93 35.043 71.158 116.097 3 1 1.38 -0.55
ATOM 3125 CB GLN D 93 31.948 71.480 114.718 3 1 1.99 0.00
ATOM 3126 CG GLN D 93 30.674 70.741 114.342 2 0 1.99 0.00
ATOM 3127 CD GLN D 93 30.901 69.254 114.119 2 1 1.67 0.55
ATOM 3128 OE1 GLN D 93 31.243 68.521 115.049 2 1 1.38 -0.55
ATOM 3129 NE2 GLN D 93 30.718 68.805 112.880 2 1 1.63 0.00
ATOM 3130 N ILE D 94 33.802 72.992 116.484 12 0 1.63 -0.15
ATOM 3131 CA ILE D 94 34.944 73.862 116.716 12 1 2.03 0.10
ATOM 3132 C ILE D 94 35.890 73.318 117.784 12 0 1.67 0.60
ATOM 3133 O ILE D 94 35.487 73.091 118.924 12 0 1.38 -0.55
ATOM 3134 CB ILE D 94 34.479 75.267 117.144 10 0 2.03 0.00
ATOM 3135 CG1 ILE D 94 33.389 75.766 116.190 10 0 1.99 0.00
ATOM 3136 CG2 ILE D 94 35.660 76.227 117.161 10 0 1.94 0.00
ATOM 3137 CD1 ILE D 94 33.825 75.847 114.741 10 1 1.94 0.00
ATOM 3138 N CYS D 95 37.148 73.106 117.408 5 1 1.63 -0.15
ATOM 3139 CA CYS D 95 38.153 72.609 118.342 5 0 2.03 0.10
ATOM 3140 C CYS D 95 39.131 73.729 118.675 5 0 1.67 0.60
ATOM 3141 O CYS D 95 39.528 74.496 117.801 5 1 1.38 -0.55
ATOM 3142 CB CYS D 95 38.902 71.417 117.744 5 1 1.99 0.19
ATOM 3143 SG CYS D 95 37.921 69.897 117.660 5 1 1.69 -0.19
ATOM 3144 N LEU D 96 39.510 73.820 119.945 12 0 1.63 -0.15
ATOM 3145 CA LEU D 96 40.424 74.861 120.399 12 0 2.03 0.10
ATOM 3146 C LEU D 96 41.773 74.873 119.694 12 0 1.67 0.60
ATOM 3147 O LEU D 96 42.290 73.836 119.278 12 1 1.38 -0.55
ATOM 3148 CB LEU D 96 40.645 74.756 121.912 10 0 1.99 0.00
ATOM 3149 CG LEU D 96 39.501 75.204 122.826 10 0 2.03 0.00
ATOM 3150 CD1 LEU D 96 38.259 74.363 122.577 10 0 1.94 0.00
ATOM 3151 CD2 LEU D 96 39.944 75.084 124.274 10 0 1.94 0.00
ATOM 3152 N THR D 97 42.333 76.072 119.572 2 0 1.63 -0.15
ATOM 3153 CA THR D 97 43.625 76.278 118.938 2 0 2.03 0.10
ATOM 3154 C THR D 97 44.349 77.371 119.713 2 0 1.67 0.60
ATOM 3155 O THR D 97 43.733 78.109 120.480 2 0 1.38 -0.55
ATOM 3156 CB THR D 97 43.465 76.723 117.474 2 1 2.03 0.25
ATOM 3157 OG1 THR D 97 42.784 77.981 117.428 2 1 1.38 -0.25
ATOM 3158 CG2 THR D 97 42.670 75.691 116.691 2 1 1.94 0.00
ATOM 3159 N LYS D 98 45.658 77.474 119.512 4 1 1.63 -0.15
ATOM 3160 CA LYS D 98 46.452 78.481 120.204 4 0 2.03 0.10
ATOM 3161 C LYS D 98 45.952 79.902 119.946 4 0 1.67 0.60
ATOM 3162 O LYS D 98 46.146 80.793 120.774 2 1 1.38 -0.55
ATOM 3163 CB LYS D 98 47.919 78.375 119.780 4 1 1.99 0.00
ATOM 3164 CG LYS D 98 48.827 79.415 120.422 1 1 1.99 0.00
ATOM 3165 CD LYS D 98 50.219 79.391 119.810 11 1 1.99 0.00
ATOM 3166 CE LYS D 98 51.118 80.442 120.442 11 1 1.99 0.25
ATOM 3167 NZ LYS D 98 52.462 80.483 119.802 11 1 1.47 0.75
ATOM 3168 N ALA D 99 45.303 80.109 118.805 12 1 1.63 -0.15
ATOM 3169 CA ALA D 99 44.798 81.429 118.438 12 1 2.03 0.10
ATOM 3170 C ALA D 99 43.401 81.739 118.978 12 1 1.67 0.60
ATOM 3171 O ALA D 99 42.801 82.752 118.615 12 1 1.38 -0.55
ATOM 3172 CB ALA D 99 44.810 81.582 116.923 12 1 1.94 0.00
ATOM 3173 N MET D 100 42.886 80.872 119.846 3 0 1.63 -0.15
ATOM 3174 CA MET D 100 41.562 81.074 120.422 3 0 2.03 0.10
ATOM 3175 C MET D 100 41.608 81.461 121.894 3 0 1.67 0.60
ATOM 3176 O MET D 100 40.575 81.738 122.504 12 0 1.38 -0.55
ATOM 3177 CB MET D 100 40.709 79.814 120.249 7 0 1.99 0.00
ATOM 3178 CG MET D 100 40.108 79.664 118.860 7 1 1.99 0.06
ATOM 3179 SD MET D 100 39.063 78.205 118.692 7 0 1.76 -0.12
ATOM 3180 CE MET D 100 39.810 77.410 117.280 7 1 1.94 0.06
ATOM 3181 N ASP D 101 42.809 81.487 122.461 8 0 1.63 -0.15
ATOM 3182 CA ASP D 101 42.983 81.843 123.864 9 0 2.03 0.10
ATOM 3183 C ASP D 101 42.310 83.180 124.177 8 0 1.67 0.60
ATOM 3184 O ASP D 101 42.567 84.185 123.514 8 1 1.38 -0.55
ATOM 3185 CB ASP D 101 44.474 81.921 124.200 9 1 1.99 0.00
ATOM 3186 CG ASP D 101 44.728 82.077 125.687 9 1 1.67 0.14
ATOM 3187 OD1 ASP D 101 44.410 81.138 126.448 9 1 1.48 -0.57
ATOM 3188 OD2 ASP D 101 45.244 83.138 126.095 9 1 1.48 -0.57
ATOM 3189 N ASN D 102 41.446 83.177 125.190 2 0 1.63 -0.15
ATOM 3190 CA ASN D 102 40.722 84.369 125.629 2 0 2.03 0.10
ATOM 3191 C ASN D 102 39.571 84.804 124.728 2 1 1.67 0.60
ATOM 3192 O ASN D 102 39.111 85.943 124.817 2 1 1.38 -0.55
ATOM 3193 CB ASN D 102 41.685 85.548 125.817 2 1 1.99 0.00
ATOM 3194 CG ASN D 102 42.463 85.465 127.115 2 1 1.67 0.55
ATOM 3195 OD1 ASN D 102 41.882 85.482 128.202 2 1 1.38 -0.55
ATOM 3196 ND2 ASN D 102 43.784 85.374 127.008 2 1 1.63 0.00
ATOM 3197 N MET D 103 39.101 83.907 123.867 3 0 1.63 -0.15
ATOM 3198 CA MET D 103 37.987 84.247 122.989 3 1 2.03 0.10
ATOM 3199 C MET D 103 36.703 84.207 123.807 3 0 1.67 0.60
ATOM 3200 O MET D 103 36.705 83.766 124.957 12 0 1.38 -0.55
ATOM 3201 CB MET D 103 37.888 83.258 121.829 7 0 1.99 0.00
ATOM 3202 CG MET D 103 37.460 81.862 122.230 7 0 1.99 0.06
ATOM 3203 SD MET D 103 37.384 80.771 120.803 7 0 1.76 -0.12
ATOM 3204 CE MET D 103 35.750 81.127 120.197 7 0 1.94 0.06
ATOM 3205 N THR D 104 35.605 84.661 123.214 2 0 1.63 -0.15
ATOM 3206 CA THR D 104 34.335 84.669 123.921 2 0 2.03 0.10
ATOM 3207 C THR D 104 33.186 84.181 123.056 2 0 1.67 0.60
ATOM 3208 O THR D 104 32.887 84.762 122.014 2 1 1.38 -0.55
ATOM 3209 CB THR D 104 33.991 86.075 124.429 2 1 2.03 0.25
ATOM 3210 OG1 THR D 104 35.105 86.613 125.149 2 1 1.38 -0.25
ATOM 3211 CG2 THR D 104 32.781 86.019 125.350 2 1 1.94 0.00
ATOM 3212 N VAL D 105 32.546 83.106 123.502 12 0 1.63 -0.15
ATOM 3213 CA VAL D 105 31.409 82.535 122.797 12 0 2.03 0.10
ATOM 3214 C VAL D 105 30.184 82.736 123.670 12 0 1.67 0.60
ATOM 3215 O VAL D 105 30.291 82.786 124.896 12 0 1.38 -0.55
ATOM 3216 CB VAL D 105 31.597 81.031 122.548 10 0 2.03 0.00
ATOM 3217 CG1 VAL D 105 32.732 80.806 121.568 10 0 1.94 0.00
ATOM 3218 CG2 VAL D 105 31.885 80.323 123.867 10 0 1.94 0.00
ATOM 3219 N ARG D 106 29.020 82.842 123.042 4 0 1.63 -0.15
ATOM 3220 CA ARG D 106 27.784 83.052 123.782 4 0 2.03 0.10
ATOM 3221 C ARG D 106 26.656 82.143 123.318 4 0 1.67 0.60
ATOM 3222 O ARG D 106 26.382 82.033 122.122 3 0 1.38 -0.55
ATOM 3223 CB ARG D 106 27.353 84.518 123.662 4 1 1.99 0.00
ATOM 3224 CG ARG D 106 26.024 84.843 124.333 4 0 1.99 0.00
ATOM 3225 CD ARG D 106 25.755 86.342 124.322 4 1 1.99 0.10
ATOM 3226 NE ARG D 106 25.799 86.906 122.972 1 1 1.63 -0.10
ATOM 3227 CZ ARG D 106 24.839 86.769 122.060 1 1 1.67 0.50
ATOM 3228 NH1 ARG D 106 23.740 86.084 122.345 1 1 1.63 0.25
ATOM 3229 NH2 ARG D 106 24.974 87.323 120.861 1 1 1.63 0.25
ATOM 3230 N VAL D 107 26.011 81.479 124.274 12 0 1.63 -0.15
ATOM 3231 CA VAL D 107 24.886 80.597 123.965 12 0 2.03 0.10
ATOM 3232 C VAL D 107 23.690 81.495 123.600 12 0 1.67 0.60
ATOM 3233 O VAL D 107 23.505 82.556 124.193 12 0 1.38 -0.55
ATOM 3234 CB VAL D 107 24.532 79.684 125.181 10 1 2.03 0.00
ATOM 3235 CG1 VAL D 107 25.787 79.113 125.830 10 0 1.94 0.00
ATOM 3236 CG2 VAL D 107 23.766 80.448 126.244 10 0 1.94 0.00
ATOM 3237 N PRO D 108 22.876 81.107 122.603 3 0 1.63 -0.25
ATOM 3238 CA PRO D 108 21.717 81.919 122.192 3 0 2.03 0.10
ATOM 3239 C PRO D 108 20.633 82.082 123.255 3 0 1.67 0.60
ATOM 3240 O PRO D 108 20.457 81.215 124.107 3 0 1.38 -0.55
ATOM 3241 CB PRO D 108 21.194 81.176 120.967 3 0 1.99 0.00
ATOM 3242 CG PRO D 108 21.502 79.744 121.300 3 1 1.99 0.00
ATOM 3243 CD PRO D 108 22.913 79.838 121.855 3 1 1.99 0.10
ATOM 3244 N ASP D 109 19.913 83.198 123.181 8 1 1.63 -0.15
ATOM 3245 CA ASP D 109 18.823 83.510 124.100 9 1 2.03 0.10
ATOM 3246 C ASP D 109 17.667 82.575 123.781 8 1 1.67 0.60
ATOM 3247 O ASP D 109 17.626 81.998 122.692 8 1 1.38 -0.55
ATOM 3248 CB ASP D 109 18.386 84.957 123.914 9 1 1.99 0.00
ATOM 3249 CG ASP D 109 19.527 85.926 124.096 9 1 1.67 0.14
ATOM 3250 OD1 ASP D 109 20.214 85.830 125.133 9 1 1.48 -0.57
ATOM 3251 OD2 ASP D 109 19.743 86.777 123.212 9 1 1.48 -0.57
ATOM 3252 N ALA D 110 16.705 82.443 124.694 12 1 1.63 -0.15
ATOM 3253 CA ALA D 110 15.619 81.489 124.434 12 1 2.03 0.10
ATOM 3254 C ALA D 110 14.195 81.880 124.830 12 1 1.67 0.60
ATOM 3255 O ALA D 110 13.329 82.100 123.983 12 1 1.38 -0.55
ATOM 3256 CB ALA D 110 15.942 80.159 125.117 12 1 1.94 0.00
ATOM 3257 N VAL D 111 13.957 81.928 126.138 12 1 1.63 -0.15
ATOM 3258 CA VAL D 111 12.625 82.190 126.702 12 1 2.03 0.10
ATOM 3259 C VAL D 111 12.005 83.545 126.347 12 1 1.67 0.60
ATOM 3260 O VAL D 111 12.710 84.541 126.165 12 1 1.38 -0.55
ATOM 3261 CB VAL D 111 12.651 82.066 128.255 10 1 2.03 0.00
ATOM 3262 CG1 VAL D 111 11.250 82.173 128.839 10 1 1.94 0.00
ATOM 3263 CG2 VAL D 111 13.236 80.736 128.693 10 1 1.94 0.00
ATOM 3264 N SER D 112 10.679 83.560 126.254 2 1 1.63 -0.15
ATOM 3265 CA SER D 112 9.924 84.764 125.937 2 1 2.03 0.10
ATOM 3266 C SER D 112 9.265 85.301 127.205 2 1 1.67 0.60
ATOM 3267 O SER D 112 9.140 86.538 127.331 2 1 1.38 -0.55
ATOM 3268 CB SER D 112 8.851 84.459 124.890 2 1 1.99 0.25
ATOM 3269 OG SER D 112 7.932 83.484 125.362 2 1 1.38 -0.25
example/1E6E_r_u_m.pdb 0 → 100644
This source diff could not be displayed because it is too large. You can view the blob instead.
src/param.c
......@@ -11,28 +11,28 @@ void print_usage() {
printf("Usage:\n"
"Mandatory\n"
"=========\n\n"
"<-dockingFile> docking file that needs to be analysed\n"
"<-dockingFile>%% docking file that needs to be analysed\n"
"OR\n"
"<-complex> This option means that we look at two PDBs instead of looking\n"
" at the dockingFile. Both PBDs for '-rec' and '-lig' must be in\n"
" '-pdbDir'\n"
"--\n"
"<-pdbDir> PDB directory containing the name of the receptor/ligand .pdb\n"
"<-rec> name of the receptor\n"
"<-lig> name of the ligand\n"
"<-pdbDir>%% PDB directory containing the name of the receptor/ligand .pdb\n"
"<-rec>%% name of the receptor\n"
"<-lig>%% name of the ligand\n"
"OPTIONAL\n"
"=========\n\n"
"<-outputPDB>.......Output directory for the constructed PDB (ligand)\n"
"<-outputPDB>%%......Output directory for the constructed PDB (ligand)\n"
" If nothing is specified, there will be no PDB output\n"
"<-o>...............Output directory for the docking interface\n"
"<-o>%%..............Output directory for the docking interface\n"
" If nothing is specified, the current directory is used\n"
"<-pose>............Desired conformation. Default will compute all conformations\n"
"<-pose>%%...........Desired conformation. Default will compute all conformations\n"
"<--atom-res>.......If specified, will computed the interface at atom level\n"
"<-noOutput>........Will prevent the program to output the docking interface\n"
" Useful if you only want to use the '-outputPDB' option\n"
"<--force/-f>.......Will force the computation of the pause even in case of\n"
" huge number of clashes (threshold defined in struct.h)\n"
"<-distTH>..........Distance for contact\n"
"<-distTH>%%.........Distance for contact\n"
"--\n"
"Leaving this option blank means that the default format for the docking file\n"
"will be used.\n"
......
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