NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
622775 |
5wyo   |
36045 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5wyo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 240
_Stereo_assign_list.Swap_count 56
_Stereo_assign_list.Swap_percentage 23.3
_Stereo_assign_list.Deassign_count 98
_Stereo_assign_list.Deassign_percentage 40.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 190.390
_Stereo_assign_list.Total_e_high_states 521.466
_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 2 ASP QB 236 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 GLN QG 136 no 55.0 3.6 0.032 0.898 0.866 4 0 yes 1.284 6 20
1 5 LYS QB 192 no 70.0 93.4 0.034 0.036 0.002 2 0 no 0.252 0 0
1 5 LYS QD 235 no 95.0 59.9 0.070 0.117 0.047 1 0 no 0.720 0 3
1 5 LYS QG 234 yes 80.0 60.8 0.274 0.451 0.177 1 0 yes 1.171 3 3
1 8 ASP QB 233 no 80.0 87.2 0.036 0.041 0.005 1 0 no 0.241 0 0
1 9 ASN QD 232 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 LYS QB 168 no 80.0 63.4 0.087 0.137 0.050 3 0 no 0.535 0 3
1 10 LYS QD 204 no 50.0 22.7 0.225 0.992 0.767 2 1 yes 1.259 4 9
1 10 LYS QE 231 no 65.0 53.6 0.337 0.628 0.292 1 0 yes 1.367 1 6
1 10 LYS QG 135 no 55.0 11.3 0.170 1.501 1.331 4 0 yes 1.452 10 30
1 11 LYS QB 172 no 80.0 44.8 0.217 0.484 0.267 3 1 no 0.384 0 0
1 12 PRO QB 148 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 12 PRO QD 102 no 65.0 44.9 0.272 0.606 0.334 6 4 yes 1.388 3 19
1 12 PRO QG 178 no 20.0 100.0 0.112 0.112 0.000 3 2 no 0.000 0 0
1 13 VAL QG 4 no 100.0 92.7 13.116 14.151 1.035 39 4 yes 1.124 5 20
1 14 ASN QB 74 no 55.0 5.2 0.068 1.295 1.227 8 3 yes 2.350 6 7
1 14 ASN QD 150 yes 95.0 86.5 0.298 0.344 0.047 4 3 no 0.904 0 1
1 15 SER QB 147 no 65.0 75.2 1.501 1.995 0.494 4 1 yes 1.469 4 8
1 16 TRP QB 167 no 95.0 62.7 0.001 0.002 0.001 3 0 no 0.134 0 0
1 18 CYS QB 28 no 100.0 94.3 0.351 0.373 0.021 12 0 no 0.300 0 0
1 19 GLU QB 191 no 100.0 100.0 0.370 0.370 0.000 2 0 no 0.000 0 0
1 19 GLU QG 203 yes 90.0 94.8 0.596 0.629 0.033 2 1 no 0.452 0 0
1 20 ASP QB 118 no 50.0 10.5 0.023 0.214 0.192 5 0 yes 1.649 1 3
1 21 PHE QB 117 yes 90.0 55.5 0.177 0.319 0.142 5 0 yes 1.085 1 4
1 22 LEU QB 42 no 100.0 99.3 0.899 0.905 0.006 10 2 no 0.222 0 0
1 22 LEU QD 2 yes 90.0 88.8 20.319 22.882 2.563 41 7 yes 2.041 10 40
1 24 VAL QG 14 no 65.0 24.8 3.336 13.468 10.132 28 7 yes 2.548 53 89
1 25 ASP QB 70 no 30.0 0.2 0.008 4.168 4.160 8 2 yes 1.192 14 46
1 26 GLU QB 116 no 100.0 92.3 1.291 1.399 0.107 5 0 no 0.237 0 0
1 26 GLU QG 88 yes 100.0 95.9 0.984 1.026 0.042 6 0 no 0.278 0 0
1 27 SER QB 30 no 95.0 90.6 9.116 10.065 0.949 11 2 yes 2.397 6 34
1 28 PHE QB 202 yes 95.0 60.2 1.543 2.561 1.018 2 1 no 0.610 0 2
1 29 GLN QB 24 yes 75.0 30.4 0.951 3.132 2.181 15 5 yes 0.781 0 22
1 29 GLN QG 73 no 25.0 8.4 0.029 0.349 0.320 8 3 no 0.692 0 2
1 30 PRO QB 62 yes 100.0 99.0 3.007 3.036 0.029 8 0 no 0.190 0 0
1 30 PRO QD 64 no 80.0 75.5 0.031 0.041 0.010 8 1 no 0.406 0 0
1 30 PRO QG 230 yes 100.0 98.8 3.699 3.744 0.045 1 0 no 0.245 0 0
1 33 VAL QG 10 no 65.0 57.0 7.653 13.427 5.773 35 7 yes 2.478 46 97
1 34 GLY QA 87 no 95.0 92.3 0.558 0.604 0.046 6 0 no 0.505 0 1
1 35 PHE QB 41 no 95.0 99.6 0.651 0.654 0.003 10 2 no 0.166 0 0
1 37 GLU QB 146 no 75.0 99.9 0.153 0.153 0.000 4 1 no 0.000 0 0
1 37 GLU QG 115 no 70.0 25.8 0.243 0.943 0.700 5 0 yes 1.629 6 7
1 39 LEU QB 50 no 100.0 94.2 0.918 0.975 0.057 9 1 no 0.250 0 0
1 39 LEU QD 18 yes 100.0 78.0 5.361 6.876 1.515 20 3 yes 1.395 14 28
1 40 ASN QB 190 no 100.0 100.0 0.033 0.033 0.000 2 0 no 0.813 0 1
1 41 ASN QB 96 no 35.0 54.3 0.347 0.638 0.291 6 1 yes 1.251 4 10
1 41 ASN QD 80 no 70.0 76.5 1.757 2.297 0.540 7 3 yes 1.499 12 52
1 42 LYS QB 126 no 55.0 25.2 0.201 0.798 0.598 5 2 yes 1.033 1 24
1 42 LYS QD 166 no 100.0 80.7 1.202 1.489 0.287 3 0 no 0.678 0 9
1 42 LYS QE 177 no 95.0 75.5 3.118 4.128 1.010 3 2 yes 1.000 1 6
1 42 LYS QG 32 no 100.0 77.2 8.567 11.100 2.533 11 3 yes 1.425 11 33
1 43 ASP QB 134 no 40.0 11.1 0.063 0.564 0.501 4 0 yes 0.886 0 24
1 44 LYS QB 114 no 100.0 100.0 0.061 0.061 0.000 5 0 no 0.257 0 0
1 44 LYS QE 229 no 15.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 44 LYS QG 171 no 100.0 93.4 0.965 1.033 0.068 3 1 no 0.661 0 2
1 45 PRO QB 165 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 45 PRO QD 100 yes 95.0 54.9 0.368 0.670 0.302 6 2 no 0.661 0 10
1 45 PRO QG 240 no 100.0 100.0 0.028 0.028 0.000 1 1 no 0.198 0 0
1 46 GLU QB 228 no 90.0 89.5 0.470 0.526 0.055 1 0 no 0.749 0 2
1 46 GLU QG 86 no 50.0 44.9 0.520 1.157 0.637 6 0 yes 1.648 9 11
1 47 ASP QB 164 no 85.0 46.9 0.025 0.053 0.028 3 0 no 0.343 0 0
1 49 VAL QG 8 no 95.0 60.2 4.736 7.871 3.136 35 1 yes 2.067 21 35
1 50 LEU QB 95 no 30.0 100.0 0.014 0.014 0.000 6 1 no 0.000 0 0
1 50 LEU QD 22 no 55.0 90.0 1.449 1.610 0.161 16 2 yes 1.969 12 12
1 51 ASP QB 163 no 15.0 83.8 0.007 0.008 0.001 3 0 no 0.138 0 0
1 52 VAL QG 6 no 100.0 87.6 5.906 6.740 0.834 37 4 yes 0.915 0 18
1 53 GLN QG 133 no 45.0 2.4 0.013 0.521 0.509 4 0 no 0.968 0 13
1 54 GLY QA 189 no 100.0 100.0 0.011 0.011 0.000 2 0 no 0.157 0 0
1 55 ILE QG 26 no 50.0 23.7 0.450 1.901 1.451 14 2 yes 1.142 2 28
1 58 VAL QG 20 no 70.0 48.1 3.798 7.898 4.100 18 0 yes 2.270 24 52
1 60 PRO QB 69 yes 100.0 52.8 1.180 2.234 1.054 8 2 no 0.120 0 0
1 60 PRO QD 56 no 65.0 3.1 0.070 2.234 2.164 9 2 yes 1.011 2 20
1 60 PRO QG 188 no 100.0 100.0 1.300 1.300 0.000 2 0 no 0.000 0 0
1 63 VAL QG 16 no 65.0 30.0 2.142 7.143 5.001 25 3 yes 1.819 51 110
1 64 GLN QB 113 no 95.0 31.9 0.771 2.420 1.649 5 0 yes 1.341 20 20
1 64 GLN QG 145 no 45.0 17.4 0.150 0.860 0.710 4 1 no 0.473 0 0
1 66 CYS QB 40 no 90.0 62.5 0.423 0.676 0.254 10 2 no 0.637 0 1
1 68 GLN QB 78 no 90.0 74.3 0.598 0.804 0.206 7 1 no 0.858 0 2
1 68 GLN QE 201 yes 100.0 100.0 0.686 0.686 0.000 2 1 no 0.000 0 0
1 68 GLN QG 55 no 95.0 74.4 2.094 2.815 0.721 9 2 no 0.513 0 1
1 69 ASP QB 187 no 75.0 66.4 0.026 0.040 0.013 2 0 no 0.243 0 0
1 70 LYS QB 44 yes 100.0 57.2 1.248 2.182 0.933 10 3 yes 1.058 3 30
1 70 LYS QD 125 yes 80.0 25.5 0.704 2.758 2.055 5 2 yes 1.367 16 17
1 70 LYS QE 60 yes 85.0 70.8 1.664 2.352 0.688 9 4 no 0.568 0 3
1 70 LYS QG 59 yes 75.0 11.8 0.239 2.036 1.796 9 4 yes 0.986 0 20
1 71 GLN QB 186 no 100.0 80.7 0.044 0.054 0.010 2 0 no 0.239 0 0
1 71 GLN QG 49 yes 85.0 35.2 1.588 4.507 2.920 9 1 yes 2.462 13 41
1 73 ASN QB 124 no 70.0 49.5 0.118 0.238 0.120 5 2 no 0.607 0 6
1 73 ASN QD 176 no 100.0 98.4 0.067 0.069 0.001 3 2 no 0.607 0 3
1 75 LYS QB 48 no 25.0 9.9 0.043 0.433 0.390 9 1 no 0.699 0 12
1 75 LYS QD 200 no 65.0 78.8 1.534 1.945 0.412 2 1 yes 1.790 9 14
1 75 LYS QE 227 yes 75.0 81.4 0.832 1.021 0.190 1 0 yes 1.079 2 4
1 75 LYS QG 120 no 75.0 53.4 0.115 0.216 0.100 5 1 no 0.612 0 4
1 76 ASP QB 226 no 10.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 77 LYS QB 68 no 95.0 86.2 0.449 0.520 0.072 8 2 no 0.777 0 2
1 77 LYS QD 94 no 75.0 27.0 0.263 0.973 0.711 6 1 yes 1.302 5 14
1 77 LYS QE 162 no 80.0 71.1 1.564 2.201 0.637 3 0 yes 1.959 4 8
1 77 LYS QG 128 yes 90.0 87.6 0.556 0.635 0.079 5 3 no 0.868 0 2
1 78 VAL QG 12 no 55.0 11.6 0.982 8.483 7.500 34 7 yes 2.543 63 102
1 79 LYS QB 76 no 100.0 99.9 6.006 6.013 0.007 7 0 no 0.272 0 0
1 79 LYS QD 225 yes 90.0 93.4 0.798 0.854 0.056 1 0 no 0.988 0 1
1 79 LYS QG 161 no 90.0 100.0 0.012 0.012 0.000 3 0 no 0.000 0 0
1 81 GLU QB 144 no 100.0 95.7 2.405 2.513 0.108 4 1 no 0.254 0 0
1 81 GLU QG 34 no 100.0 96.6 1.591 1.647 0.055 10 0 no 0.442 0 0
1 82 TRP QB 36 yes 100.0 82.5 2.803 3.395 0.593 10 1 no 0.241 0 0
1 83 ASP QB 99 no 20.0 0.8 0.011 1.370 1.359 6 2 yes 1.196 18 20
1 84 LYS QB 54 yes 85.0 48.6 1.791 3.684 1.893 9 2 yes 1.916 12 23
1 84 LYS QD 239 no 55.0 44.7 0.463 1.037 0.574 1 1 no 0.670 0 2
1 84 LYS QE 199 yes 90.0 47.0 1.066 2.268 1.202 2 1 yes 1.712 1 17
1 84 LYS QG 160 yes 80.0 57.0 0.556 0.977 0.420 3 0 yes 1.243 2 8
1 85 ILE QG 85 yes 100.0 65.9 0.481 0.729 0.248 6 0 no 0.470 0 0
1 86 LYS QB 93 no 100.0 94.9 5.347 5.634 0.287 6 1 yes 1.035 1 2
1 86 LYS QD 224 no 75.0 100.0 0.140 0.140 0.000 1 0 no 0.000 0 0
1 86 LYS QE 223 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 86 LYS QG 222 no 95.0 100.0 0.006 0.006 0.000 1 0 no 0.000 0 0
1 87 LYS QB 112 no 100.0 93.7 2.058 2.195 0.137 5 0 no 0.260 0 0
1 87 LYS QD 221 no 45.0 84.3 0.412 0.489 0.077 1 0 no 0.413 0 0
1 87 LYS QG 143 no 100.0 99.2 1.536 1.549 0.013 4 1 no 0.170 0 0
1 88 ASP QB 111 no 35.0 62.8 1.047 1.666 0.619 5 0 yes 1.323 5 13
2 2 ASP QB 220 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 4 GLN QG 132 no 65.0 66.1 1.523 2.305 0.782 4 0 yes 1.582 20 34
2 5 LYS QB 185 no 40.0 42.3 0.009 0.022 0.013 2 0 no 0.257 0 0
2 5 LYS QD 219 no 10.0 15.8 0.006 0.037 0.031 1 0 no 0.546 0 1
2 5 LYS QG 218 yes 75.0 40.9 0.172 0.420 0.248 1 0 yes 1.418 2 4
2 8 ASP QB 217 no 75.0 86.3 0.034 0.039 0.005 1 0 no 0.226 0 0
2 9 ASN QD 216 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 10 LYS QB 159 no 85.0 42.6 0.048 0.113 0.065 3 0 no 0.446 0 0
2 10 LYS QD 198 yes 75.0 45.0 0.309 0.687 0.378 2 1 yes 1.102 4 7
2 10 LYS QE 215 no 85.0 84.6 0.677 0.800 0.123 1 0 yes 1.026 1 2
2 10 LYS QG 131 no 75.0 85.5 1.931 2.258 0.327 4 0 yes 1.224 2 6
2 11 LYS QB 170 no 85.0 65.1 0.492 0.756 0.264 3 1 no 0.814 0 7
2 12 PRO QB 142 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
2 12 PRO QD 101 yes 80.0 63.4 0.654 1.032 0.378 6 4 no 0.814 0 9
2 12 PRO QG 175 no 40.0 79.8 0.671 0.840 0.170 3 2 no 0.302 0 0
2 13 VAL QG 3 no 100.0 92.4 14.475 15.667 1.192 39 4 yes 1.552 5 28
2 14 ASN QB 72 no 50.0 18.7 0.224 1.195 0.971 8 3 yes 2.375 5 6
2 14 ASN QD 149 yes 90.0 75.2 0.235 0.312 0.077 4 3 no 0.882 0 2
2 15 SER QB 141 no 55.0 58.7 1.164 1.982 0.818 4 1 yes 1.519 8 12
2 16 TRP QB 158 no 10.0 23.9 0.001 0.004 0.003 3 0 no 0.168 0 0
2 18 CYS QB 27 no 90.0 16.8 0.059 0.350 0.291 12 0 yes 1.451 2 4
2 19 GLU QB 184 no 100.0 100.0 0.326 0.326 0.000 2 0 no 0.000 0 0
2 19 GLU QG 197 yes 95.0 98.7 0.518 0.525 0.007 2 1 no 0.149 0 0
2 20 ASP QB 110 no 40.0 8.4 0.011 0.134 0.123 5 0 yes 1.103 1 2
2 21 PHE QB 109 yes 95.0 85.1 0.265 0.311 0.046 5 0 no 0.830 0 1
2 22 LEU QB 39 no 95.0 97.0 0.772 0.796 0.024 10 2 no 0.623 0 1
2 22 LEU QD 1 no 70.0 62.3 11.028 17.706 6.678 41 7 yes 2.944 124 211
2 24 VAL QG 13 no 65.0 30.8 4.445 14.451 10.006 28 7 yes 2.595 54 82
2 25 ASP QB 67 no 60.0 3.7 0.154 4.115 3.961 8 2 yes 1.264 13 46
2 26 GLU QB 108 no 100.0 92.2 1.270 1.377 0.107 5 0 no 0.239 0 0
2 26 GLU QG 84 yes 100.0 96.5 0.978 1.014 0.036 6 0 no 0.256 0 0
2 27 SER QB 29 no 95.0 90.0 9.259 10.283 1.024 11 2 yes 2.364 10 34
2 28 PHE QB 196 yes 95.0 55.8 1.446 2.589 1.143 2 1 no 0.571 0 5
2 29 GLN QB 23 yes 85.0 28.8 0.949 3.289 2.340 15 5 yes 0.748 0 20
2 29 GLN QG 71 no 85.0 26.1 0.099 0.377 0.279 8 3 no 0.449 0 0
2 30 PRO QB 61 yes 100.0 98.9 2.901 2.932 0.031 8 0 no 0.193 0 0
2 30 PRO QD 63 no 65.0 39.8 0.008 0.019 0.012 8 1 no 0.220 0 0
2 30 PRO QG 214 yes 100.0 98.8 3.703 3.747 0.045 1 0 no 0.267 0 0
2 33 VAL QG 9 no 85.0 76.2 14.047 18.443 4.396 35 7 yes 2.474 32 71
2 34 GLY QA 83 no 95.0 85.2 0.515 0.604 0.089 6 0 no 0.444 0 0
2 35 PHE QB 38 no 90.0 59.7 0.499 0.836 0.337 10 2 yes 1.122 1 3
2 37 GLU QB 140 no 65.0 98.8 0.135 0.137 0.002 4 1 no 0.183 0 0
2 37 GLU QG 107 no 65.0 27.1 0.306 1.130 0.825 5 0 yes 1.620 6 7
2 39 LEU QB 47 no 100.0 93.6 0.840 0.897 0.057 9 1 no 0.275 0 0
2 39 LEU QD 17 yes 100.0 71.2 4.818 6.769 1.951 20 3 yes 1.511 19 32
2 40 ASN QB 183 no 95.0 99.1 0.077 0.077 0.001 2 0 no 0.913 0 2
2 41 ASN QB 92 no 65.0 81.7 0.832 1.019 0.187 6 1 yes 1.113 2 24
2 41 ASN QD 79 no 55.0 48.7 0.717 1.471 0.754 7 3 yes 1.103 5 38
2 42 LYS QB 123 no 70.0 33.2 0.328 0.987 0.659 5 2 yes 1.103 5 28
2 42 LYS QD 157 no 95.0 71.2 0.704 0.989 0.285 3 0 no 0.875 0 8
2 42 LYS QE 174 no 95.0 68.9 2.501 3.633 1.131 3 2 yes 1.221 2 6
2 42 LYS QG 31 no 95.0 71.6 4.681 6.533 1.852 11 3 yes 1.363 6 19
2 43 ASP QB 130 no 30.0 24.4 0.217 0.888 0.671 4 0 yes 1.070 4 24
2 44 LYS QB 106 no 100.0 99.9 0.064 0.064 0.000 5 0 no 0.263 0 0
2 44 LYS QE 213 no 10.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 44 LYS QG 169 no 100.0 94.9 0.494 0.520 0.026 3 1 no 0.470 0 0
2 45 PRO QB 156 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 45 PRO QD 98 yes 100.0 57.2 0.376 0.657 0.281 6 2 no 0.544 0 8
2 45 PRO QG 238 no 100.0 100.0 0.026 0.026 0.000 1 1 no 0.187 0 0
2 46 GLU QB 212 no 90.0 88.7 0.469 0.528 0.059 1 0 no 0.777 0 2
2 46 GLU QG 82 no 55.0 52.0 0.684 1.314 0.630 6 0 yes 1.661 10 17
2 47 ASP QB 155 no 85.0 70.8 0.033 0.046 0.013 3 0 no 0.325 0 0
2 49 VAL QG 7 no 95.0 59.1 4.461 7.553 3.092 35 1 yes 2.122 18 31
2 50 LEU QB 91 no 35.0 100.0 0.015 0.015 0.000 6 1 no 0.000 0 0
2 50 LEU QD 21 no 45.0 5.0 0.102 2.032 1.929 16 2 yes 2.018 14 14
2 51 ASP QB 154 no 30.0 100.0 0.016 0.016 0.000 3 0 no 0.000 0 0
2 52 VAL QG 5 no 100.0 89.3 6.345 7.103 0.757 37 4 yes 0.861 0 18
2 53 GLN QG 129 no 55.0 35.4 0.240 0.678 0.438 4 0 no 0.934 0 9
2 54 GLY QA 182 no 100.0 100.0 0.013 0.013 0.000 2 0 no 0.192 0 0
2 55 ILE QG 25 no 35.0 17.3 0.287 1.661 1.374 14 2 yes 1.086 1 36
2 58 VAL QG 19 no 100.0 96.4 9.822 10.193 0.371 18 0 no 0.709 0 12
2 60 PRO QB 66 yes 100.0 100.0 1.203 1.204 0.000 8 2 no 0.034 0 0
2 60 PRO QD 53 yes 100.0 10.9 0.242 2.220 1.979 9 2 yes 0.698 0 38
2 60 PRO QG 181 no 100.0 100.0 0.772 0.772 0.000 2 0 no 0.000 0 0
2 63 VAL QG 15 no 70.0 39.3 3.331 8.468 5.137 25 3 yes 1.931 55 117
2 64 GLN QB 105 no 100.0 16.7 0.363 2.174 1.810 5 0 yes 1.365 20 20
2 64 GLN QG 139 yes 90.0 54.0 0.891 1.648 0.757 4 1 no 0.973 0 4
2 66 CYS QB 37 no 50.0 8.0 0.075 0.933 0.858 10 2 no 0.958 0 3
2 68 GLN QB 77 no 90.0 74.1 0.591 0.797 0.206 7 1 no 0.879 0 2
2 68 GLN QE 195 yes 100.0 80.9 0.869 1.074 0.206 2 1 no 0.806 0 7
2 68 GLN QG 52 no 100.0 57.4 1.488 2.591 1.103 9 2 no 0.806 0 7
2 69 ASP QB 180 no 80.0 75.2 0.033 0.044 0.011 2 0 no 0.236 0 0
2 70 LYS QB 43 yes 100.0 62.0 2.064 3.329 1.265 10 3 yes 1.056 4 28
2 70 LYS QD 122 yes 80.0 26.8 0.708 2.648 1.940 5 2 yes 1.366 16 16
2 70 LYS QE 58 yes 75.0 11.4 0.476 4.186 3.710 9 4 no 0.966 0 3
2 70 LYS QG 57 no 60.0 15.0 0.421 2.813 2.392 9 4 yes 0.859 0 18
2 71 GLN QB 179 no 100.0 80.6 0.045 0.055 0.011 2 0 no 0.244 0 0
2 71 GLN QG 46 yes 95.0 61.4 3.046 4.959 1.913 9 1 yes 2.579 18 28
2 73 ASN QB 121 no 35.0 15.1 0.023 0.155 0.132 5 2 no 0.607 0 8
2 73 ASN QD 173 no 100.0 98.6 0.086 0.087 0.001 3 2 no 0.607 0 5
2 75 LYS QB 45 no 85.0 22.5 0.094 0.417 0.323 9 1 no 0.642 0 16
2 75 LYS QD 194 no 65.0 20.3 0.397 1.955 1.558 2 1 yes 1.706 5 11
2 75 LYS QE 211 yes 85.0 79.4 0.776 0.978 0.202 1 0 yes 1.419 2 3
2 75 LYS QG 119 no 75.0 67.1 0.161 0.239 0.079 5 1 no 0.771 0 2
2 76 ASP QB 210 no 15.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
2 77 LYS QB 65 no 75.0 75.7 0.247 0.326 0.079 8 2 no 0.624 0 3
2 77 LYS QD 90 no 40.0 33.8 0.511 1.513 1.002 6 1 yes 1.342 12 25
2 77 LYS QE 153 no 65.0 55.6 1.198 2.156 0.958 3 0 yes 1.948 8 14
2 77 LYS QG 127 yes 90.0 89.0 0.634 0.712 0.079 5 3 no 0.795 0 2
2 78 VAL QG 11 no 60.0 26.8 2.716 10.145 7.429 34 7 yes 2.565 84 137
2 79 LYS QB 75 no 100.0 100.0 5.904 5.905 0.001 7 0 no 0.133 0 0
2 79 LYS QD 209 yes 100.0 100.0 0.903 0.903 0.000 1 0 no 0.000 0 0
2 79 LYS QG 152 no 95.0 100.0 0.007 0.007 0.000 3 0 no 0.000 0 0
2 81 GLU QB 138 no 100.0 95.8 2.130 2.223 0.094 4 1 no 0.249 0 0
2 81 GLU QG 33 no 100.0 95.1 1.643 1.728 0.085 10 0 no 0.480 0 0
2 82 TRP QB 35 yes 75.0 36.1 1.025 2.838 1.813 10 1 no 0.809 0 17
2 83 ASP QB 97 no 50.0 25.7 0.416 1.618 1.202 6 2 yes 1.129 12 20
2 84 LYS QB 51 yes 90.0 49.0 1.731 3.530 1.798 9 2 yes 1.369 11 25
2 84 LYS QD 237 no 55.0 49.4 0.509 1.029 0.521 1 1 no 0.315 0 0
2 84 LYS QE 193 yes 85.0 54.4 1.499 2.757 1.258 2 1 yes 1.139 3 18
2 84 LYS QG 151 yes 90.0 61.0 0.594 0.973 0.379 3 0 yes 1.289 2 7
2 85 ILE QG 81 yes 100.0 65.1 0.456 0.701 0.244 6 0 no 0.458 0 0
2 86 LYS QB 89 no 100.0 92.0 6.131 6.663 0.532 6 1 yes 1.145 4 9
2 86 LYS QD 208 no 70.0 29.0 0.070 0.242 0.172 1 0 yes 1.066 3 3
2 86 LYS QE 207 no 5.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
2 86 LYS QG 206 no 75.0 100.0 0.005 0.005 0.000 1 0 no 0.000 0 0
2 87 LYS QB 104 no 100.0 94.2 2.218 2.355 0.136 5 0 no 0.258 0 0
2 87 LYS QD 205 no 60.0 88.1 0.550 0.624 0.074 1 0 no 0.670 0 2
2 87 LYS QG 137 no 100.0 98.7 1.595 1.616 0.020 4 1 no 0.213 0 0
2 88 ASP QB 103 no 45.0 69.2 1.549 2.240 0.691 5 0 yes 1.366 6 11
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