Input format Input format
You can submit any file in PDB format (see the example shown below). You must take into account some
important things:
1.- You must know that any heteroatom (defined by HETATM word in any file with PDB format)
of your molecule will be not included in the calculation.
2.- If there is a pair of duplicate atoms in the file (see magenta
color in the example below), the one with the highest occupancy will be selected. If the occupancy is the same, the one with the lowest
temperature factor will be selected. If both parameters are the same, only the first atom in the file (in up-down order) will be selected
and the other one will be discarted.
3.- All hydrogens will be discarted and not included in the calculation. This program only
considers the heavy atoms of the 20 standard amino acids.
ATOM 1 N ALA A 1 17.281 -12.044 15.291 1.00 9.63 1LGA 182
ATOM 2 CA ALA A 1 16.532 -11.846 16.500 1.00 10.37 1LGA 183
ATOM 3 C ALA A 1 15.072 -11.946 16.066 1.00 12.28 1LGA 184
ATOM 4 O ALA A 1 14.706 -11.312 15.076 1.00 13.89 1LGA 185
ATOM 5 CB ALA A 1 16.778 -10.476 17.035 1.00 8.35 1LGA 186
ATOM 6 N THR A 2 14.237 -12.782 16.684 1.00 14.79 1LGA 187
ATOM 7 CA THR A 2 12.820 -12.861 16.388 1.00 15.39 1LGA 188
ATOM 8 C THR A 2 12.180 -11.963 17.414 1.00 14.64 1LGA 189
ATOM 9 O THR A 2 12.401 -12.151 18.609 1.00 14.60 1LGA 190
ATOM 10 CB THR A 2 12.252 -14.245 16.605 1.00 16.69 1LGA 191
ATOM 11 OG1 THR A 2 13.147 -15.181 16.020 1.00 18.25 1LGA 192
ATOM 12 CG2ATHR A 2 10.841 -14.330 16.025 0.80 18.23 1LGA 193
ATOM 13 CG2BTHR A 2 10.324 -13.978 15.875 0.20 18.23 1LGA 194
ATOM 14 N CYS A 3 11.444 -10.966 16.984 1.00 13.62 1LGA 195
ATOM 15 CA CYS A 3 10.752 -10.126 17.940 1.00 9.77 1LGA 196
ATOM 16 C CYS A 3 9.521 -10.849 18.487 1.00 10.93 1LGA 197
ATOM 17 O CYS A 3 9.149 -11.936 18.014 1.00 6.80 1LGA 198
ATOM 18 CB CYS A 3 10.379 -8.822 17.223 1.00 11.29 1LGA 199
ATOM 19 SG CYS A 3 11.790 -7.866 16.578 1.00 9.10 1LGA 200
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ATOM 2536 N HIS A 341 -2.314 19.492 9.177 1.00 29.03 1LGA2717
ATOM 2537 CA HIS A 341 -2.789 18.781 10.344 1.00 33.85 1LGA2718
ATOM 2538 C HIS A 341 -3.410 19.644 11.447 1.00 37.88 1LGA2719
ATOM 2539 O HIS A 341 -2.869 20.698 11.792 1.00 39.96 1LGA2720
ATOM 2540 CB HIS A 341 -1.600 17.999 10.869 1.00 34.00 1LGA2721
ATOM 2541 CG HIS A 341 -1.503 17.793 12.382 1.00 37.15 1LGA2722
ATOM 2542 ND1 HIS A 341 -1.018 18.648 13.298 1.00 40.05 1LGA2723
ATOM 2543 CD2 HIS A 341 -1.874 16.636 13.036 1.00 36.43 1LGA2724
ATOM 2544 CE1 HIS A 341 -1.067 18.048 14.463 1.00 39.50 1LGA2725
ATOM 2545 NE2 HIS A 341 -1.582 16.846 14.294 1.00 38.96 1LGA2726
ATOM 2546 N LYS A 342 -4.475 19.122 12.076 1.00 40.99 1LGA2727
ATOM 2547 CA LYS A 342 -5.117 19.763 13.230 1.00 43.14 1LGA2728
ATOM 2548 C LYS A 342 -4.195 19.807 14.456 1.00 44.65 1LGA2729
ATOM 2549 O LYS A 342 -3.865 18.703 14.917 1.00 47.35 1LGA2730
ATOM 2550 CB LYS A 342 -6.377 18.984 13.630 1.00 43.08 1LGA2731
ATOM 2551 N ALA A 343 -3.806 20.989 14.965 1.00 45.10 1LGA2732
ATOM 2552 CA ALA A 343 -2.909 21.202 16.116 1.00 47.37 1LGA2733
ATOM 2553 C ALA A 343 -1.415 21.006 15.758 1.00 48.77 1LGA2734
ATOM 2554 O ALA A 343 -0.565 20.716 16.626 1.00 49.99 1LGA2735
ATOM 2555 CB ALA A 343 -3.289 20.249 17.289 1.00 47.14 1LGA2736
ATOM 2556 OXT ALA A 343 -1.114 21.138 14.562 1.00 48.33 1LGA2737
TER 2557 ALA A 343 1LGA2738
HETATM 2558 FE HEM A 396 11.238 21.908 1.399 1.00 9.46 1LGA2739
HETATM 2559 CHA HEM A 396 7.981 22.349 2.238 1.00 3.91 1LGA2740
HETATM 2560 CHB HEM A 396 11.583 25.298 1.012 1.00 6.24 1LGA2741
HETATM 2561 CHC HEM A 396 14.537 21.563 0.822 1.00 2.81 1LGA2742
HETATM 2562 CHD HEM A 396 11.009 18.617 2.133 1.00 5.82 1LGA2743
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HETATM 2614 O7 NAG A 397 16.814 7.322 -19.428 1.00 35.09 1LGA2795
HETATM 2615 CA CA A 398 4.529 13.785 -6.686 1.00 5.48 1LGA2796
HETATM 2616 CA CA A 399 19.401 19.415 14.512 1.00 9.45 1LGA2797
ATOM 2617 N ALA B 1 17.814 60.797 63.727 1.00 6.50 1LGA2798
ATOM 2618 CA ALA B 1 18.531 60.847 64.974 1.00 11.94 1LGA2799
ATOM 2619 C ALA B 1 19.977 60.900 64.556 1.00 11.16 1LGA2800
ATOM 2620 O ALA B 1 20.283 60.204 63.589 1.00 13.39 1LGA2801
ATOM 2621 CB ALA B 1 18.376 59.582 65.801 1.00 6.99 1LGA2802
ATOM 2622 N THR B 2 20.873 61.644 65.211 1.00 13.36 1LGA2803
ATOM 2623 CA THR B 2 22.280 61.671 64.813 1.00 12.64 1LGA2804
ATOM 2624 C THR B 2 23.049 60.911 65.873 1.00 9.36 1LGA2805
ATOM 2625 O THR B 2 22.939 61.224 67.054 1.00 10.12 1LGA2806
ATOM 2626 CB THR B 2 22.812 63.089 64.755 1.00 16.15 1LGA2807
ATOM 2627 OG1 THR B 2 21.820 63.867 64.092 1.00 20.97 1LGA2808
ATOM 2628 CG2 THR B 2 24.144 63.170 64.029 1.00 18.37 1LGA2809
ATOM 2629 N CYS B 3 23.748 59.856 65.500 1.00 8.07 1LGA2810
ATOM 2630 CA CYS B 3 24.478 59.075 66.440 1.00 7.54 1LGA2811
ATOM 2631 C CYS B 3 25.717 59.832 66.846 1.00 9.82 1LGA2812
ATOM 2632 O CYS B 3 26.077 60.905 66.326 1.00 8.47 1LGA2813
ATOM 2633 CB CYS B 3 24.832 57.745 65.818 1.00 8.50 1LGA2814
ATOM 2634 SG CYS B 3 23.347 56.937 65.167 1.00 12.77 1LGA2815
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ATOM 5138 N PRO B 339 40.059 28.512 53.050 1.00 23.99 1LGA5319
ATOM 5139 CA PRO B 339 40.145 27.938 54.397 1.00 25.06 1LGA5320
ATOM 5140 C PRO B 339 39.087 28.391 55.420 1.00 26.12 1LGA5321
ATOM 5141 O PRO B 339 38.962 29.608 55.673 1.00 25.30 1LGA5322
ATOM 5142 CB PRO B 339 41.559 28.284 54.803 1.00 25.29 1LGA5323
ATOM 5143 CG PRO B 339 41.882 29.532 53.985 1.00 24.38 1LGA5324
ATOM 5144 CD PRO B 339 41.322 29.131 52.644 1.00 23.51 1LGA5325
ATOM 5145 N PRO B 340 38.308 27.472 56.016 1.00 25.96 1LGA5326
ATOM 5146 CA PRO B 340 37.362 27.794 57.093 1.00 26.41 1LGA5327
ATOM 5147 C PRO B 340 37.969 28.531 58.289 1.00 27.17 1LGA5328
ATOM 5148 O PRO B 340 39.189 28.552 58.494 1.00 24.88 1LGA5329
ATOM 5149 CB PRO B 340 36.749 26.445 57.478 1.00 27.03 1LGA5330
ATOM 5150 CG PRO B 340 37.665 25.396 56.845 1.00 27.36 1LGA5331
ATOM 5151 CD PRO B 340 38.183 26.074 55.583 1.00 26.42 1LGA5332
ATOM 5152 N HIS B 341 37.095 29.237 59.003 1.00 28.61 1LGA5333
ATOM 5153 CA HIS B 341 37.496 29.859 60.259 1.00 32.28 1LGA5334
ATOM 5154 C HIS B 341 37.844 28.802 61.331 1.00 34.65 1LGA5335
ATOM 5155 O HIS B 341 37.088 27.828 61.492 1.00 35.64 1LGA5336
ATOM 5156 CB HIS B 341 36.362 30.739 60.747 1.00 32.47 1LGA5337
ATOM 5157 CG HIS B 341 36.391 31.043 62.233 1.00 31.43 1LGA5338
ATOM 5158 ND1 HIS B 341 37.078 31.989 62.864 1.00 32.02 1LGA5339
ATOM 5159 CD2 HIS B 341 35.699 30.295 63.162 1.00 33.01 1LGA5340
ATOM 5160 CE1 HIS B 341 36.826 31.832 64.144 1.00 33.25 1LGA5341
ATOM 5161 NE2 HIS B 341 36.002 30.816 64.313 1.00 32.87 1LGA5342
ATOM 5162 OXT HIS B 341 38.818 29.036 62.054 1.00 36.98 1LGA5343
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