NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
643406 |
6u4n   |
30659 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6u4n
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 252
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 0.8
_Stereo_assign_list.Deassign_count 36
_Stereo_assign_list.Deassign_percentage 14.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 67.995
_Stereo_assign_list.Total_e_high_states 1257.401
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 8 MET QB 155 no 85.0 99.6 3.928 3.944 0.015 6 0 no 0.296 0 0
1 8 MET QG 154 no 30.0 68.0 0.422 0.620 0.198 6 0 no 0.795 0 6
1 10 LEU QB 33 no 100.0 97.9 6.123 6.251 0.129 22 8 no 0.294 0 0
1 10 LEU QD 32 no 90.0 81.7 1.262 1.545 0.283 22 8 no 0.593 0 2
1 11 ASP QB 105 no 100.0 77.0 4.220 5.482 1.262 10 2 yes 0.980 0 38
1 12 GLY QA 51 no 95.0 88.0 5.284 6.003 0.719 18 6 no 0.856 0 13
1 13 ILE QG 16 no 100.0 93.3 9.824 10.533 0.709 30 8 no 0.904 0 10
1 14 ARG QB 35 no 90.0 77.0 6.287 8.160 1.873 22 10 yes 1.063 10 28
1 14 ARG QD 72 no 100.0 94.4 12.112 12.826 0.714 14 6 no 0.745 0 9
1 14 ARG QG 131 no 100.0 80.1 0.892 1.115 0.222 8 2 no 0.516 0 4
1 15 MET QB 191 no 65.0 41.2 0.331 0.803 0.473 4 0 yes 0.793 0 16
1 15 MET QG 26 no 100.0 49.0 4.078 8.316 4.238 25 14 yes 2.094 22 47
1 16 PRO QB 130 no 100.0 65.3 0.902 1.382 0.480 8 2 no 0.692 0 5
1 16 PRO QD 41 no 100.0 57.4 1.038 1.808 0.770 20 8 yes 0.646 0 24
1 16 PRO QG 101 no 100.0 66.1 10.062 15.219 5.157 10 1 yes 2.835 34 91
1 17 ASP QB 104 no 100.0 95.6 4.766 4.985 0.219 10 2 no 0.464 0 0
1 18 GLY QA 43 no 100.0 80.6 9.063 11.246 2.183 20 12 yes 0.850 0 18
1 19 CYS QB 115 no 100.0 78.2 10.321 13.203 2.882 9 1 yes 2.191 12 32
1 20 TYR QB 100 no 100.0 90.2 3.955 4.386 0.431 10 0 no 0.838 0 11
1 22 ASP QB 57 no 100.0 98.6 2.099 2.128 0.029 16 0 no 0.194 0 0
1 23 GLY QA 65 no 95.0 76.7 1.168 1.523 0.355 14 0 yes 1.345 1 9
1 25 TRP QB 56 no 95.0 61.5 0.380 0.618 0.238 16 0 no 0.555 0 3
1 26 GLU QB 55 no 100.0 100.0 0.290 0.290 0.000 16 0 no 0.000 0 0
1 26 GLU QG 44 no 100.0 96.6 12.819 13.272 0.453 18 2 yes 0.533 0 14
1 27 LEU QB 169 no 40.0 100.0 0.010 0.010 0.000 6 4 no 0.000 0 0
1 27 LEU QD 10 no 100.0 99.7 20.974 21.037 0.063 34 10 no 0.263 0 0
1 28 SER QB 27 no 100.0 95.4 12.440 13.038 0.598 24 12 no 0.519 0 3
1 29 VAL QG 4 no 100.0 97.4 18.635 19.123 0.488 52 20 no 0.720 0 7
1 30 HIS QB 31 no 100.0 97.0 11.066 11.407 0.340 22 8 no 0.510 0 1
1 31 VAL QG 14 no 100.0 97.4 7.585 7.789 0.205 30 6 no 0.418 0 0
1 34 LEU QB 62 no 95.0 74.8 1.345 1.799 0.454 16 6 yes 0.827 0 15
1 34 LEU QD 20 no 100.0 76.8 2.841 3.702 0.860 28 18 yes 0.769 0 23
1 35 ASN QB 34 no 100.0 87.1 2.368 2.720 0.351 22 10 no 0.446 0 0
1 35 ASN QD 53 no 100.0 95.2 6.748 7.091 0.343 18 8 no 0.521 0 1
1 36 ARG QB 110 no 100.0 95.5 1.102 1.154 0.052 10 4 no 0.721 0 2
1 36 ARG QD 76 no 100.0 94.9 8.054 8.483 0.429 14 8 yes 0.589 0 16
1 36 ARG QG 83 no 95.0 62.0 0.494 0.797 0.303 12 0 yes 0.535 0 12
1 37 ASP QB 124 no 100.0 94.9 2.802 2.953 0.151 8 0 no 0.364 0 0
1 38 VAL QG 17 no 100.0 99.3 52.469 52.829 0.360 30 10 no 0.476 0 0
1 40 LEU QB 69 no 35.0 50.3 0.055 0.109 0.054 14 4 no 0.145 0 0
1 40 LEU QD 3 no 100.0 96.7 14.602 15.101 0.500 54 30 yes 0.637 0 14
1 41 ARG QB 168 no 15.0 8.5 0.012 0.138 0.126 6 4 no 0.678 0 2
1 41 ARG QD 48 no 100.0 82.6 1.782 2.159 0.376 18 4 no 0.678 0 2
1 41 ARG QG 58 no 85.0 95.4 8.188 8.583 0.395 16 2 no 0.548 0 2
1 42 VAL QG 2 no 100.0 99.3 22.634 22.796 0.162 54 18 no 0.394 0 0
1 44 GLY QA 38 no 100.0 94.9 6.420 6.766 0.346 20 4 no 0.505 0 1
1 45 GLU QB 82 no 100.0 79.3 2.061 2.598 0.537 12 0 no 0.509 0 4
1 45 GLU QG 103 no 100.0 92.2 5.108 5.540 0.432 10 2 yes 0.597 0 19
1 46 VAL QG 6 no 100.0 98.7 27.881 28.240 0.358 50 20 no 0.517 0 2
1 47 HIS QB 123 no 100.0 98.5 1.457 1.479 0.022 8 0 no 0.166 0 0
1 48 ILE QG 99 no 95.0 78.4 1.890 2.410 0.521 10 0 yes 0.830 0 19
1 49 GLY QA 153 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.140 0 0
1 50 GLY QA 122 no 100.0 98.7 4.268 4.322 0.054 8 0 no 0.191 0 0
1 51 VAL QG 39 no 100.0 94.1 11.180 11.885 0.705 20 6 yes 1.067 1 10
1 52 MET QB 235 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 MET QG 190 no 80.0 94.8 0.637 0.672 0.035 4 0 no 0.357 0 0
1 53 LEU QB 198 no 55.0 37.3 0.372 0.996 0.624 4 2 yes 0.867 0 19
1 53 LEU QD 25 no 100.0 99.8 25.707 25.752 0.046 26 20 no 0.209 0 0
1 54 LYS QB 167 no 100.0 100.0 3.496 3.496 0.000 6 4 no 0.010 0 0
1 54 LYS QE 171 no 100.0 99.7 4.101 4.112 0.010 6 6 no 0.199 0 0
1 54 LYS QG 189 no 100.0 96.3 6.634 6.893 0.258 4 0 no 0.605 0 5
1 55 LEU QB 166 no 100.0 100.0 0.001 0.001 0.000 6 4 no 0.115 0 0
1 55 LEU QD 5 no 80.0 67.1 2.713 4.043 1.329 52 30 yes 0.875 0 37
1 56 VAL QG 50 no 100.0 85.8 4.779 5.573 0.794 18 6 yes 1.024 1 20
1 57 GLU QB 161 yes 100.0 97.9 0.116 0.119 0.002 6 2 no 0.103 0 0
1 57 GLU QG 49 no 100.0 90.8 5.246 5.781 0.534 18 6 yes 0.738 0 17
1 58 LYS QB 234 no 100.0 100.0 0.018 0.018 0.000 2 0 no 0.108 0 0
1 58 LYS QD 71 no 100.0 52.4 0.439 0.838 0.399 14 6 no 0.641 0 13
1 58 LYS QE 113 no 95.0 95.4 2.373 2.487 0.114 10 8 no 0.415 0 0
1 58 LYS QG 64 no 100.0 94.0 7.590 8.075 0.485 16 8 no 0.689 0 6
1 59 LEU QB 129 no 100.0 91.5 2.034 2.223 0.189 8 2 yes 1.070 2 2
1 59 LEU QD 52 no 85.0 93.7 1.394 1.488 0.094 18 8 no 0.289 0 0
1 60 ASP QB 60 no 100.0 81.1 2.069 2.551 0.482 16 4 no 0.482 0 0
1 61 VAL QG 12 no 100.0 99.7 38.490 38.592 0.101 32 6 no 0.389 0 0
1 62 LYS QB 240 no 85.0 94.4 0.352 0.373 0.021 2 2 no 0.206 0 0
1 62 LYS QD 136 no 55.0 91.8 2.114 2.303 0.188 8 4 no 0.831 0 5
1 62 LYS QE 138 no 100.0 99.4 4.037 4.060 0.023 8 6 no 0.218 0 0
1 62 LYS QG 91 no 55.0 92.0 1.575 1.712 0.137 12 8 no 0.346 0 0
1 63 LYS QB 81 no 100.0 93.1 3.269 3.510 0.241 12 0 no 0.589 0 9
1 63 LYS QE 201 no 90.0 99.5 2.448 2.461 0.013 4 4 no 0.000 0 0
1 64 ASP QB 98 no 95.0 69.7 0.087 0.125 0.038 10 0 no 0.217 0 0
1 65 TRP QB 22 no 100.0 92.4 3.975 4.304 0.329 26 8 no 0.732 0 7
1 66 SER QB 80 no 100.0 6.2 0.000 0.005 0.005 12 0 no 0.112 0 0
1 67 ASP QB 152 no 100.0 97.1 1.864 1.919 0.056 6 0 no 0.412 0 0
1 68 HIS QB 88 no 20.0 88.3 0.268 0.303 0.036 12 4 no 0.208 0 0
1 70 LEU QB 90 no 95.0 88.2 1.712 1.941 0.228 12 8 no 0.000 0 0
1 70 LEU QD 66 no 100.0 97.6 16.618 17.021 0.404 14 2 no 0.949 0 10
1 71 TRP QB 30 no 100.0 85.6 18.877 22.060 3.183 22 0 yes 1.046 10 80
1 72 TRP QB 21 no 100.0 95.6 5.984 6.261 0.277 26 6 no 0.474 0 0
1 73 GLU QB 102 yes 100.0 81.2 1.379 1.699 0.320 10 2 no 0.373 0 0
1 73 GLU QG 19 no 100.0 87.3 9.375 10.737 1.363 28 2 yes 0.776 0 40
1 74 LYS QB 97 no 100.0 49.9 0.093 0.186 0.093 10 0 no 0.332 0 0
1 74 LYS QD 151 no 95.0 98.6 0.617 0.625 0.009 6 0 no 0.112 0 0
1 74 LYS QE 135 no 100.0 99.5 6.093 6.122 0.029 8 4 no 0.161 0 0
1 74 LYS QG 59 no 90.0 60.5 0.387 0.639 0.252 16 4 no 0.458 0 0
1 75 LYS QB 68 no 100.0 96.0 3.294 3.432 0.137 14 4 no 0.409 0 0
1 75 LYS QD 134 no 100.0 92.5 3.288 3.555 0.268 8 4 no 0.409 0 0
1 75 LYS QE 112 no 100.0 73.4 1.814 2.471 0.657 10 8 yes 0.837 0 20
1 75 LYS QG 15 no 100.0 87.7 5.918 6.748 0.830 30 8 yes 0.578 0 20
1 76 ARG QB 87 no 100.0 99.6 2.638 2.648 0.010 12 4 no 0.108 0 0
1 76 ARG QD 75 no 100.0 84.7 13.153 15.522 2.369 14 8 no 0.515 0 1
1 78 TRP QB 84 no 100.0 65.9 0.295 0.447 0.153 12 2 no 0.261 0 0
1 79 LEU QB 109 no 100.0 88.4 1.412 1.598 0.186 10 4 no 0.571 0 3
1 79 LEU QD 1 no 100.0 95.8 44.012 45.930 1.917 68 20 yes 1.013 1 24
1 80 LEU QB 133 no 100.0 87.2 5.138 5.892 0.753 8 4 yes 0.909 0 20
1 80 LEU QD 23 no 100.0 96.7 12.348 12.763 0.415 26 12 yes 0.547 0 20
1 81 LYS QB 165 no 100.0 100.0 0.013 0.013 0.000 6 4 no 0.125 0 0
1 81 LYS QD 111 no 100.0 95.1 0.953 1.002 0.049 10 6 no 0.309 0 0
1 81 LYS QE 70 no 80.0 88.3 2.278 2.579 0.301 14 6 no 0.718 0 7
1 81 LYS QG 197 no 90.0 98.6 0.399 0.405 0.006 4 2 no 0.097 0 0
1 84 TRP QB 121 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.095 0 0
1 86 LEU QB 67 no 75.0 85.6 1.910 2.231 0.320 14 4 no 0.650 0 10
1 86 LEU QD 7 no 100.0 94.4 8.661 9.176 0.515 46 14 no 0.550 0 2
1 87 ASP QB 36 no 100.0 89.7 10.235 11.411 1.176 20 0 yes 0.876 0 37
1 88 LYS QB 108 no 100.0 99.0 1.361 1.375 0.014 10 4 no 0.146 0 0
1 88 LYS QD 47 no 100.0 61.1 0.315 0.515 0.200 18 4 no 0.414 0 0
1 88 LYS QE 164 no 100.0 97.7 2.453 2.510 0.057 6 4 no 0.256 0 0
1 88 LYS QG 46 no 100.0 96.8 3.534 3.650 0.116 18 4 no 0.266 0 0
1 89 TYR QB 79 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.045 0 0
1 90 GLY QA 150 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 91 ILE QG 37 no 100.0 95.4 11.502 12.051 0.549 20 4 yes 0.697 0 15
1 92 GLN QB 86 no 100.0 92.3 3.718 4.026 0.309 12 4 no 0.387 0 0
1 92 GLN QE 74 no 100.0 95.2 6.117 6.425 0.309 14 8 no 0.387 0 0
1 92 GLN QG 85 no 100.0 98.3 6.778 6.892 0.114 12 4 no 0.393 0 0
1 94 ASP QB 149 no 80.0 90.0 3.002 3.334 0.332 6 0 no 0.694 0 4
1 96 LYS QB 128 no 95.0 97.5 2.201 2.258 0.057 8 2 no 0.237 0 0
1 96 LYS QD 127 no 100.0 99.0 3.762 3.799 0.037 8 2 no 0.309 0 0
1 96 LYS QE 137 no 100.0 99.0 5.615 5.674 0.059 8 6 no 0.154 0 0
1 96 LYS QG 40 no 100.0 25.4 0.267 1.054 0.786 20 8 yes 0.891 0 19
1 97 LEU QB 42 no 100.0 100.0 1.569 1.569 0.000 20 10 no 0.000 0 0
1 97 LEU QD 9 no 100.0 99.2 19.514 19.665 0.151 38 16 no 0.369 0 0
1 98 GLN QB 45 no 100.0 98.0 0.829 0.847 0.017 18 4 no 0.199 0 0
1 98 GLN QE 24 no 100.0 59.8 1.984 3.316 1.332 26 14 yes 0.865 0 24
1 98 GLN QG 18 no 100.0 87.6 5.588 6.379 0.791 30 14 yes 0.699 0 28
1 99 PHE QB 28 no 100.0 61.3 1.370 2.235 0.865 24 16 no 0.720 0 18
1 101 PRO QD 233 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 PRO QG 232 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 8 TYR QB 231 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 9 HIS QB 188 no 95.0 92.3 0.388 0.420 0.032 4 0 no 0.318 0 0
2 10 GLU QB 248 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 10 GLU QG 211 no 95.0 94.6 1.307 1.382 0.075 3 0 no 0.804 0 2
2 11 ARG QB 218 no 100.0 93.5 0.773 0.827 0.054 3 2 no 0.405 0 0
2 11 ARG QD 196 no 100.0 96.5 0.816 0.845 0.030 4 2 no 0.384 0 0
2 11 ARG QG 230 no 65.0 91.6 0.364 0.397 0.033 2 0 no 0.492 0 0
2 12 ARG QB 210 no 50.0 89.7 0.328 0.366 0.038 3 0 no 0.347 0 0
2 12 ARG QD 247 no 60.0 98.2 0.362 0.369 0.007 1 0 no 0.242 0 0
2 12 ARG QG 209 no 60.0 82.8 0.136 0.164 0.028 3 0 no 0.352 0 0
2 13 GLY QA 229 no 100.0 99.9 2.168 2.170 0.002 2 0 no 0.138 0 0
2 14 SER QB 114 no 100.0 98.4 4.196 4.265 0.068 9 1 no 0.193 0 0
2 15 LEU QB 107 no 100.0 99.6 7.921 7.955 0.034 10 4 no 0.139 0 0
2 15 LEU QD 13 no 100.0 99.6 42.386 42.556 0.170 32 15 no 0.192 0 0
2 16 CYS QB 140 no 100.0 99.5 4.983 5.009 0.026 7 0 no 0.296 0 0
2 17 SER QB 106 no 100.0 95.0 2.787 2.933 0.145 10 4 no 0.275 0 0
2 18 GLY QA 208 no 100.0 91.5 0.383 0.419 0.035 3 0 no 0.187 0 0
2 19 CYS QB 187 no 100.0 94.2 0.619 0.657 0.038 4 0 no 0.152 0 0
2 20 GLN QB 246 no 100.0 39.5 0.023 0.058 0.035 1 0 no 0.193 0 0
2 20 GLN QE 54 no 100.0 97.3 4.789 4.922 0.134 17 10 no 0.268 0 0
2 20 GLN QG 73 no 100.0 98.5 4.754 4.825 0.071 14 7 no 0.143 0 0
2 21 LYS QB 215 no 100.0 100.0 0.982 0.982 0.000 3 1 no 0.011 0 0
2 21 LYS QD 194 no 100.0 96.9 0.652 0.672 0.021 4 1 no 0.214 0 0
2 21 LYS QG 228 no 100.0 99.9 0.820 0.821 0.001 2 0 no 0.094 0 0
2 22 PRO QB 125 no 100.0 98.0 3.412 3.484 0.071 8 1 no 0.260 0 0
2 22 PRO QD 182 no 100.0 90.5 0.776 0.858 0.082 5 3 no 0.268 0 0
2 22 PRO QG 181 no 100.0 99.4 1.164 1.171 0.007 5 3 no 0.080 0 0
2 23 ILE QG 207 no 100.0 98.7 2.916 2.954 0.038 3 0 no 0.217 0 0
2 25 GLY QA 227 no 100.0 100.0 0.301 0.301 0.000 2 0 no 0.000 0 0
2 26 ARG QB 193 no 100.0 97.7 0.901 0.922 0.021 4 1 no 0.153 0 0
2 26 ARG QD 192 no 100.0 99.9 3.384 3.389 0.005 4 1 no 0.120 0 0
2 26 ARG QG 175 no 100.0 98.9 1.972 1.994 0.022 5 0 no 0.188 0 0
2 27 CYS QB 93 no 100.0 99.0 5.692 5.748 0.056 11 0 no 0.185 0 0
2 28 ILE QG 120 no 100.0 95.5 2.702 2.829 0.127 8 0 no 0.317 0 0
2 31 MET QB 148 no 100.0 97.6 3.018 3.092 0.075 6 0 no 0.249 0 0
2 31 MET QG 174 no 100.0 79.1 0.134 0.169 0.035 5 0 no 0.543 0 1
2 33 LYS QB 173 no 100.0 99.4 1.054 1.060 0.006 5 0 no 0.126 0 0
2 33 LYS QD 252 no 35.0 92.9 0.607 0.654 0.047 1 1 no 0.275 0 0
2 33 LYS QE 245 no 100.0 98.9 2.965 2.998 0.033 1 0 no 0.263 0 0
2 33 LYS QG 206 no 65.0 99.3 0.517 0.521 0.004 3 0 no 0.108 0 0
2 34 LYS QB 226 no 100.0 100.0 3.276 3.276 0.000 2 0 no 0.026 0 0
2 34 LYS QD 186 no 100.0 99.1 5.070 5.114 0.045 4 0 no 0.220 0 0
2 34 LYS QE 141 no 100.0 98.8 3.043 3.079 0.036 7 2 no 0.193 0 0
2 34 LYS QG 214 no 80.0 23.6 0.001 0.005 0.004 3 1 no 0.103 0 0
2 35 PHE QB 96 no 100.0 96.7 2.464 2.546 0.083 10 0 no 0.222 0 0
2 36 HIS QB 185 no 100.0 98.1 0.415 0.423 0.008 4 0 no 0.131 0 0
2 37 PRO QB 225 no 100.0 100.0 0.933 0.933 0.000 2 0 no 0.000 0 0
2 37 PRO QD 224 no 100.0 99.9 3.047 3.049 0.003 2 0 no 0.082 0 0
2 37 PRO QG 205 no 100.0 89.5 0.597 0.668 0.070 3 0 no 0.213 0 0
2 38 GLU QB 204 no 100.0 96.5 0.586 0.608 0.022 3 0 no 0.161 0 0
2 38 GLU QG 157 no 100.0 97.9 2.629 2.684 0.055 6 1 no 0.216 0 0
2 39 HIS QB 203 no 95.0 98.7 1.354 1.371 0.018 3 0 no 0.378 0 0
2 40 PHE QB 147 no 100.0 96.0 1.004 1.047 0.042 6 0 no 0.200 0 0
2 41 VAL QG 8 no 100.0 99.6 72.150 72.418 0.268 38 16 no 0.435 0 0
2 42 CYS QB 213 no 100.0 99.9 0.475 0.476 0.000 3 1 no 0.076 0 0
2 44 PHE QB 217 no 100.0 99.5 4.732 4.757 0.026 3 2 no 0.206 0 0
2 44 PHE QD 160 no 100.0 97.2 18.701 19.230 0.529 6 2 yes 0.816 0 20
2 46 LEU QB 200 no 100.0 97.1 0.369 0.380 0.011 4 4 no 0.435 0 0
2 46 LEU QD 29 no 100.0 99.6 16.397 16.461 0.064 23 16 no 0.330 0 0
2 47 LYS QB 219 no 100.0 94.4 0.236 0.250 0.014 3 3 no 0.141 0 0
2 47 LYS QD 195 no 100.0 99.5 1.535 1.543 0.008 4 2 no 0.159 0 0
2 47 LYS QE 183 no 100.0 98.0 0.867 0.885 0.018 5 5 no 0.141 0 0
2 47 LYS QG 163 no 100.0 98.7 1.747 1.771 0.023 6 3 no 0.203 0 0
2 48 GLN QB 180 no 100.0 98.0 2.002 2.044 0.042 5 3 no 0.173 0 0
2 48 GLN QE 78 no 100.0 97.5 5.219 5.354 0.135 13 8 no 0.225 0 0
2 48 GLN QG 117 no 100.0 95.0 1.262 1.328 0.067 9 5 no 0.187 0 0
2 49 LEU QB 162 no 100.0 92.0 1.068 1.161 0.093 6 3 no 0.232 0 0
2 49 LEU QD 11 no 100.0 99.5 40.440 40.656 0.216 34 12 no 0.258 0 0
2 50 ASN QB 145 no 100.0 97.5 0.866 0.888 0.022 7 4 no 0.117 0 0
2 50 ASN QD 199 no 100.0 98.9 1.775 1.795 0.021 4 4 no 0.117 0 0
2 51 LYS QB 156 no 100.0 99.0 3.399 3.433 0.033 6 1 no 0.263 0 0
2 51 LYS QD 223 no 35.0 62.0 0.048 0.078 0.030 2 0 no 0.220 0 0
2 51 LYS QE 239 no 70.0 99.5 1.025 1.030 0.005 2 2 no 0.161 0 0
2 51 LYS QG 159 no 100.0 99.0 3.449 3.484 0.035 6 2 no 0.232 0 0
2 52 GLY QA 179 no 100.0 89.7 0.723 0.805 0.083 5 1 no 0.232 0 0
2 54 PHE QB 126 no 100.0 98.7 3.807 3.858 0.051 8 2 no 0.276 0 0
2 55 LYS QB 132 no 100.0 96.9 2.955 3.048 0.093 8 4 no 0.261 0 0
2 55 LYS QD 142 no 100.0 97.6 2.815 2.885 0.071 7 3 no 0.247 0 0
2 55 LYS QE 89 no 100.0 99.1 2.718 2.742 0.024 12 6 no 0.155 0 0
2 55 LYS QG 139 no 100.0 99.6 7.475 7.505 0.029 8 7 no 0.155 0 0
2 56 GLU QB 184 no 100.0 96.4 1.064 1.103 0.039 4 0 no 0.203 0 0
2 56 GLU QG 119 no 100.0 99.3 2.738 2.757 0.020 8 0 no 0.147 0 0
2 57 GLN QB 216 no 50.0 80.9 0.091 0.112 0.021 3 2 no 0.247 0 0
2 57 GLN QE 251 no 90.0 98.4 0.566 0.575 0.009 1 1 no 0.380 0 0
2 57 GLN QG 212 no 90.0 91.2 0.677 0.742 0.065 3 1 no 0.574 0 2
2 58 ASN QB 144 no 100.0 92.8 0.745 0.802 0.058 7 4 no 0.184 0 0
2 58 ASN QD 118 no 100.0 97.5 3.706 3.800 0.095 9 7 no 0.574 0 2
2 59 ASP QB 178 no 100.0 98.2 2.883 2.936 0.053 5 1 no 0.218 0 0
2 60 LYS QB 177 no 100.0 98.2 2.832 2.885 0.053 5 1 no 0.218 0 0
2 60 LYS QD 222 no 100.0 97.5 0.754 0.774 0.020 2 0 no 0.194 0 0
2 60 LYS QE 170 no 100.0 99.9 3.733 3.736 0.003 6 6 no 0.055 0 0
2 60 LYS QG 221 no 100.0 0.0 0.000 0.019 0.019 2 0 no 0.181 0 0
2 61 PRO QB 220 no 100.0 87.0 0.153 0.176 0.023 2 0 no 0.186 0 0
2 61 PRO QD 244 no 100.0 100.0 0.033 0.033 0.000 1 0 no 0.279 0 0
2 61 PRO QG 238 no 95.0 62.6 0.012 0.020 0.007 2 2 no 0.132 0 0
2 62 TYR QB 243 no 100.0 100.0 0.016 0.016 0.000 1 0 no 0.202 0 0
2 63 CYS QB 158 no 100.0 97.1 1.000 1.030 0.030 6 2 no 0.187 0 0
2 64 GLN QB 116 no 100.0 97.7 2.311 2.365 0.055 9 5 no 0.175 0 0
2 64 GLN QE 92 no 100.0 95.0 2.047 2.154 0.108 12 10 no 0.247 0 0
2 64 GLN QG 95 no 100.0 98.1 9.603 9.786 0.182 11 5 no 0.244 0 0
2 65 ASN QB 143 no 100.0 97.2 2.610 2.684 0.074 7 4 no 0.184 0 0
2 65 ASN QD 146 no 100.0 96.4 1.627 1.688 0.061 7 5 no 0.184 0 0
2 66 CYS QB 202 no 100.0 98.5 0.478 0.486 0.007 3 0 no 0.129 0 0
2 67 PHE QB 242 no 95.0 86.9 0.006 0.007 0.001 1 0 no 0.170 0 0
2 68 LEU QB 77 no 100.0 98.7 7.798 7.903 0.105 13 6 no 0.242 0 0
2 68 LEU QD 63 no 100.0 99.6 10.137 10.180 0.042 16 8 no 0.523 0 1
2 69 LYS QB 176 no 45.0 72.6 0.141 0.194 0.053 5 1 no 0.263 0 0
2 69 LYS QD 241 no 75.0 94.3 0.254 0.269 0.015 1 0 no 0.245 0 0
2 69 LYS QE 94 no 75.0 98.5 1.548 1.572 0.024 11 1 no 0.185 0 0
2 69 LYS QG 172 no 20.0 59.8 0.075 0.126 0.050 5 0 no 0.313 0 0
2 70 LEU QD 61 no 100.0 95.9 0.935 0.975 0.040 16 6 no 0.243 0 0
2 71 PHE QB 250 no 100.0 98.7 0.724 0.734 0.009 1 1 no 0.380 0 0
2 71 PHE QD 237 no 100.0 99.9 19.047 19.062 0.015 2 2 no 0.142 0 0
2 71 PHE QE 236 no 95.0 100.0 15.315 15.315 0.000 2 2 no 0.000 0 0
2 72 CYS QB 249 no 90.0 98.7 0.953 0.966 0.013 1 1 no 0.247 0 0
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