NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
590346 |
2mok   |
19945 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mok
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 237
_Stereo_assign_list.Swap_count 75
_Stereo_assign_list.Swap_percentage 31.6
_Stereo_assign_list.Deassign_count 229
_Stereo_assign_list.Deassign_percentage 96.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 34919.863
_Stereo_assign_list.Total_e_high_states 39242.285
_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 3 ILE QG 22 no 100.0 5.7 11.769 207.335 195.566 44 6 yes 7.112 333 341
1 5 GLY QA 112 no 100.0 35.8 50.063 140.013 89.950 22 3 yes 6.294 80 80
1 6 ILE QG 88 no 100.0 4.7 8.843 188.237 179.394 26 3 yes 7.221 200 204
1 7 PHE QB 52 yes 100.0 6.8 9.271 136.949 127.677 31 6 yes 6.252 160 165
1 8 PHE QB 57 no 45.0 0.3 0.529 159.400 158.871 30 2 yes 9.499 66 82
1 9 GLY QA 164 yes 90.0 12.6 3.088 24.593 21.505 16 0 yes 4.956 28 60
1 10 SER QB 163 yes 95.0 15.4 17.654 114.641 96.987 16 0 yes 7.707 73 78
1 11 ASP QB 227 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 13 GLY QA 208 no 70.0 1.9 1.198 62.872 61.674 12 2 yes 5.367 80 80
1 14 ASN QB 155 no 100.0 13.1 10.828 82.762 71.933 18 8 yes 6.220 40 40
1 14 ASN QD 201 yes 100.0 77.0 3.143 4.083 0.940 13 9 yes 1.003 1 15
1 16 GLU QB 220 no 70.0 0.5 0.233 42.574 42.341 10 1 yes 5.947 40 40
1 16 GLU QG 132 no 75.0 5.3 3.124 58.489 55.365 20 8 yes 8.505 89 101
1 17 ASN QB 145 no 90.0 8.3 6.215 74.764 68.549 19 7 yes 7.432 42 50
1 17 ASN QD 71 no 90.0 7.6 15.008 197.352 182.344 29 9 yes 9.548 80 89
1 18 ILE QG 100 yes 100.0 10.4 23.318 224.300 200.983 24 3 yes 7.509 184 220
1 20 LYS QB 216 yes 100.0 33.9 21.033 62.118 41.085 11 4 yes 8.106 20 40
1 20 LYS QD 200 no 60.0 13.9 25.037 180.171 155.134 13 7 yes 8.175 131 138
1 20 LYS QE 147 no 70.0 0.8 0.847 111.832 110.986 19 15 yes 6.523 110 115
1 20 LYS QG 97 yes 100.0 9.6 21.553 224.734 203.181 26 14 yes 7.337 141 161
1 21 MET QB 82 no 100.0 3.8 6.298 163.682 157.385 27 7 yes 7.054 120 127
1 21 MET QG 30 no 100.0 13.8 12.642 91.467 78.825 40 14 yes 5.042 76 97
1 22 ILE QG 69 no 50.0 0.2 0.386 170.452 170.066 29 8 yes 6.896 100 106
1 23 GLN QB 128 yes 90.0 8.2 8.913 108.163 99.249 20 2 yes 6.622 99 100
1 23 GLN QE 36 no 100.0 2.0 6.913 343.121 336.209 36 19 yes 10.027 181 189
1 23 GLN QG 95 yes 100.0 21.3 50.361 235.890 185.529 26 11 yes 8.100 106 113
1 24 LYS QB 189 no 65.0 17.9 18.209 101.582 83.373 14 4 yes 6.143 109 111
1 24 LYS QD 221 no 65.0 17.4 34.245 197.203 162.959 10 6 yes 11.267 81 95
1 24 LYS QE 210 no 35.0 2.4 2.650 108.663 106.013 12 9 yes 9.191 93 98
1 24 LYS QG 117 no 70.0 12.1 20.412 168.591 148.179 22 7 yes 9.171 162 187
1 25 GLN QB 65 yes 100.0 17.9 25.205 141.006 115.801 30 14 yes 7.800 80 82
1 25 GLN QE 13 no 85.0 9.2 46.185 502.707 456.521 60 36 yes 9.068 412 478
1 25 GLN QG 124 yes 90.0 32.2 23.781 73.888 50.107 21 10 yes 6.804 41 64
1 26 LEU QB 34 yes 75.0 1.5 5.602 384.990 379.388 36 15 yes 10.549 315 331
1 26 LEU QD 29 no 55.0 0.0 0.122 284.811 284.689 41 14 yes 7.761 318 366
1 27 GLY QA 62 no 100.0 7.3 26.885 368.892 342.008 30 10 yes 8.017 167 176
1 28 LYS QB 191 no 85.0 20.3 6.377 31.406 25.029 14 7 yes 4.843 38 74
1 28 LYS QD 199 no 60.0 1.6 1.187 74.307 73.120 13 6 yes 6.624 98 99
1 28 LYS QE 228 no 45.0 2.8 3.928 139.785 135.857 8 5 yes 11.584 80 83
1 28 LYS QG 64 no 70.0 1.1 3.175 281.291 278.116 30 13 yes 13.270 144 155
1 29 ASP QB 152 yes 100.0 2.3 1.602 70.124 68.522 18 4 yes 6.304 40 40
1 30 VAL QG 28 no 100.0 18.9 79.407 421.207 341.800 42 19 yes 7.606 417 501
1 32 ASP QB 224 yes 85.0 66.8 0.107 0.159 0.053 9 1 no 0.232 0 0
1 33 VAL QG 14 no 100.0 17.7 39.800 224.971 185.172 57 16 yes 7.990 140 153
1 34 HIS QB 121 no 100.0 14.7 9.548 64.896 55.348 21 2 yes 4.819 73 77
1 35 ASP QB 150 no 100.0 32.0 15.811 49.346 33.535 18 3 yes 4.549 54 69
1 36 ILE QG 59 yes 100.0 30.8 26.865 87.125 60.260 30 7 yes 4.412 80 101
1 38 LYS QB 144 no 40.0 4.7 3.487 73.888 70.401 19 7 yes 6.570 75 77
1 38 LYS QD 171 no 65.0 6.2 7.123 113.968 106.845 16 7 yes 6.851 182 201
1 38 LYS QE 180 yes 80.0 2.5 3.572 143.867 140.295 15 10 yes 9.260 138 165
1 38 LYS QG 172 no 60.0 1.6 0.246 15.365 15.119 16 9 yes 2.377 41 57
1 39 SER QB 49 no 90.0 29.9 94.524 316.258 221.734 32 10 yes 8.844 221 229
1 40 SER QB 102 no 90.0 2.5 3.231 130.070 126.839 24 5 yes 8.467 61 66
1 41 LYS QB 209 no 95.0 82.5 1.081 1.309 0.228 12 5 no 0.384 0 0
1 41 LYS QD 190 no 95.0 19.3 6.343 32.889 26.545 14 6 yes 4.798 47 62
1 41 LYS QE 56 no 55.0 6.0 8.711 145.946 137.235 31 17 yes 9.640 121 146
1 41 LYS QG 55 no 90.0 16.9 27.939 165.215 137.277 31 13 yes 8.592 142 147
1 42 GLU QB 167 no 100.0 12.3 14.094 114.616 100.522 16 4 yes 6.056 116 119
1 42 GLU QG 178 yes 90.0 14.7 19.093 130.018 110.926 15 5 yes 7.954 60 65
1 43 ASP QB 94 no 100.0 19.6 15.081 76.970 61.889 26 9 yes 6.766 40 54
1 44 LEU QB 129 no 100.0 21.0 22.308 106.381 84.074 20 4 yes 5.446 100 100
1 44 LEU QD 2 no 70.0 3.0 12.574 412.739 400.165 88 32 yes 8.957 363 454
1 45 GLU QB 204 no 95.0 35.7 11.406 31.904 20.499 12 0 yes 5.204 22 26
1 45 GLU QG 99 yes 80.0 11.6 14.865 128.659 113.793 24 3 yes 9.590 80 93
1 47 TYR QB 39 yes 100.0 23.4 29.718 126.793 97.076 34 8 yes 5.607 127 150
1 48 ASP QB 184 yes 100.0 84.7 1.152 1.359 0.208 14 0 no 0.467 0 0
1 49 ILE QG 54 no 25.0 1.3 4.282 331.159 326.877 31 8 yes 8.417 257 261
1 50 LEU QB 24 no 100.0 8.0 18.131 227.478 209.347 43 17 yes 7.271 140 140
1 50 LEU QD 12 no 60.0 7.6 27.616 363.449 335.833 62 29 yes 8.136 343 400
1 51 LEU QB 21 no 60.0 0.1 0.331 470.210 469.880 48 12 yes 8.429 320 320
1 51 LEU QD 11 yes 95.0 16.9 62.560 369.865 307.305 63 11 yes 8.055 266 323
1 52 LEU QB 91 no 100.0 26.8 22.231 83.028 60.797 26 7 yes 4.904 134 144
1 52 LEU QD 17 no 100.0 20.0 66.301 331.309 265.009 55 20 yes 8.327 307 342
1 53 GLY QA 86 no 100.0 22.7 42.066 185.148 143.082 26 0 yes 7.801 100 100
1 54 ILE QG 233 no 100.0 26.7 42.411 158.710 116.300 5 0 yes 7.107 80 81
1 55 PRO QB 139 no 100.0 18.4 8.579 46.725 38.147 19 3 yes 4.507 90 94
1 55 PRO QD 223 no 100.0 38.0 52.114 137.174 85.060 9 1 yes 8.560 41 41
1 55 PRO QG 237 yes 100.0 37.8 3.476 9.205 5.730 2 2 yes 2.268 20 20
1 57 TRP QB 219 no 100.0 24.3 12.028 49.444 37.416 10 0 yes 5.401 80 80
1 58 TYR QB 195 yes 85.0 25.3 3.918 15.482 11.564 13 2 yes 2.663 40 42
1 59 TYR QB 194 no 70.0 5.4 3.771 70.412 66.641 13 1 yes 8.285 76 77
1 60 GLY QA 151 yes 100.0 43.6 13.224 30.311 17.087 18 4 yes 4.688 20 22
1 61 GLU QB 232 no 65.0 27.3 3.320 12.183 8.863 5 0 yes 3.914 28 39
1 61 GLU QG 107 no 50.0 6.1 21.289 347.964 326.675 23 3 yes 9.748 225 235
1 64 CYS QB 212 no 100.0 31.4 1.465 4.664 3.199 11 0 yes 2.812 19 20
1 65 ASP QB 148 no 80.0 29.0 8.558 29.544 20.986 18 0 yes 3.620 65 72
1 66 TRP QB 74 no 55.0 1.2 2.224 184.626 182.402 28 0 yes 9.436 120 123
1 67 ASP QB 78 no 100.0 12.9 7.941 61.726 53.785 27 0 yes 4.298 80 87
1 68 ASP QB 158 yes 100.0 7.8 8.582 110.250 101.667 17 0 yes 5.914 103 138
1 69 PHE QB 149 yes 85.0 8.2 1.578 19.237 17.659 18 2 yes 3.451 40 40
1 70 PHE QB 101 no 100.0 23.4 42.732 182.850 140.118 24 4 yes 6.514 120 120
1 71 PRO QB 157 yes 100.0 14.2 2.430 17.057 14.628 18 10 yes 2.752 20 20
1 71 PRO QD 27 yes 100.0 5.2 8.881 171.026 162.145 42 19 yes 7.435 145 180
1 71 PRO QG 156 no 100.0 21.3 12.790 60.111 47.321 18 9 yes 4.200 60 60
1 73 LEU QB 26 yes 100.0 10.2 18.350 179.031 160.681 42 10 yes 8.639 148 178
1 73 LEU QD 9 yes 95.0 14.1 49.699 352.237 302.538 67 10 yes 9.209 302 348
1 74 GLU QB 226 yes 95.0 41.3 5.327 12.912 7.585 8 0 yes 3.507 24 31
1 74 GLU QG 75 yes 100.0 3.1 4.316 137.650 133.334 28 1 yes 7.008 126 138
1 75 GLU QB 198 no 100.0 49.4 16.334 33.094 16.760 13 6 yes 3.590 40 40
1 75 GLU QG 113 no 80.0 5.4 7.348 136.542 129.194 22 4 yes 7.432 116 130
1 76 ILE QG 81 no 100.0 11.3 12.648 111.862 99.213 27 6 yes 8.122 114 158
1 77 ASP QB 193 no 100.0 33.4 30.122 90.110 59.988 13 1 yes 6.192 43 45
1 78 PHE QB 44 no 80.0 5.2 3.807 72.602 68.795 32 4 yes 7.169 60 60
1 79 ASN QB 96 no 80.0 9.4 8.302 88.752 80.449 26 13 yes 6.659 85 115
1 79 ASN QD 162 no 25.0 3.4 0.989 29.146 28.156 17 10 yes 8.573 21 30
1 80 GLY QA 215 no 25.0 29.6 0.099 0.333 0.234 11 3 no 0.192 0 0
1 81 LYS QB 177 yes 100.0 18.9 5.064 26.844 21.781 15 2 yes 4.657 22 71
1 81 LYS QD 123 yes 75.0 5.7 10.804 189.331 178.527 21 6 yes 8.672 153 172
1 81 LYS QE 235 no 80.0 7.8 8.453 108.434 99.981 4 1 yes 8.301 78 80
1 81 LYS QG 106 no 70.0 6.3 9.124 144.329 135.206 23 1 yes 8.153 80 90
1 82 LEU QB 23 no 100.0 9.6 42.451 440.751 398.300 44 16 yes 8.623 271 329
1 82 LEU QD 20 no 85.0 29.1 147.462 507.360 359.898 48 12 yes 7.966 423 455
1 83 VAL QG 16 no 100.0 19.4 123.783 638.057 514.274 55 9 yes 8.440 481 500
1 85 LEU QB 61 no 80.0 5.3 13.769 258.379 244.610 30 8 yes 7.496 180 194
1 85 LEU QD 122 yes 80.0 18.6 28.813 155.298 126.485 21 5 yes 7.246 100 136
1 86 PHE QB 79 no 40.0 1.8 2.420 136.683 134.263 27 3 yes 6.954 102 104
1 87 GLY QA 50 no 95.0 1.9 2.618 141.359 138.741 32 11 yes 6.421 187 195
1 88 CYS QB 170 yes 75.0 18.2 39.880 218.864 178.984 16 5 yes 11.885 83 85
1 89 GLY QA 214 no 100.0 25.5 19.597 76.915 57.318 11 2 yes 4.428 60 60
1 90 ASP QB 211 no 85.0 11.6 3.423 29.517 26.094 11 0 yes 8.667 30 38
1 91 GLN QB 114 no 65.0 3.6 13.253 370.911 357.658 22 5 yes 11.171 200 200
1 91 GLN QE 134 no 80.0 8.9 15.911 179.127 163.216 20 17 yes 10.575 81 89
1 91 GLN QG 60 no 60.0 0.9 3.003 331.854 328.851 30 8 yes 9.104 272 301
1 92 GLU QB 51 yes 100.0 20.6 38.222 185.916 147.694 31 6 yes 11.124 114 127
1 92 GLU QG 207 no 65.0 5.5 1.155 21.021 19.867 12 1 yes 4.983 39 44
1 93 ASP QB 203 no 100.0 11.3 9.883 87.275 77.392 12 0 yes 7.749 60 67
1 94 TYR QB 183 no 100.0 35.2 28.799 81.825 53.026 14 0 yes 7.956 40 40
1 96 GLU QB 108 no 80.0 7.1 6.509 91.835 85.326 23 4 yes 6.615 100 114
1 96 GLU QG 67 no 70.0 0.9 0.921 101.392 100.472 29 6 yes 6.032 148 174
1 97 TYR QB 111 yes 100.0 16.7 14.981 89.613 74.632 22 2 yes 6.548 100 100
1 98 PHE QB 176 no 95.0 98.9 0.360 0.364 0.004 15 0 no 0.281 0 0
1 99 CYS QB 161 yes 95.0 0.8 0.293 36.648 36.355 17 7 yes 3.470 40 41
1 100 ASP QB 72 no 95.0 8.4 10.435 123.800 113.365 29 11 yes 7.228 100 113
1 102 LEU QB 33 no 100.0 14.7 45.776 310.962 265.187 36 13 yes 6.999 300 300
1 102 LEU QD 1 no 90.0 8.7 67.651 780.405 712.755 104 45 yes 8.775 796 880
1 103 GLY QA 93 yes 100.0 7.3 7.703 106.146 98.443 26 9 yes 7.176 100 100
1 105 ILE QG 25 yes 100.0 23.6 68.592 291.061 222.469 42 0 yes 8.769 208 221
1 106 ARG QB 63 no 100.0 25.3 24.177 95.473 71.296 30 13 yes 5.859 100 102
1 106 ARG QD 73 no 90.0 5.7 4.702 82.316 77.614 29 17 yes 8.429 73 78
1 106 ARG QG 119 no 100.0 6.9 12.465 181.403 168.938 22 11 yes 8.041 137 140
1 107 ASP QB 138 no 100.0 31.1 15.203 48.830 33.627 19 3 yes 5.314 60 60
1 108 ILE QG 126 yes 100.0 13.8 10.983 79.345 68.362 20 0 yes 6.556 60 60
1 109 ILE QG 182 no 100.0 10.5 21.781 207.955 186.174 14 0 yes 9.025 100 100
1 110 GLU QB 90 no 100.0 27.3 42.325 154.974 112.649 26 7 yes 6.009 120 120
1 110 GLU QG 142 no 95.0 6.7 7.770 115.955 108.186 19 6 yes 6.983 105 127
1 111 PRO QB 133 yes 100.0 9.9 20.636 208.989 188.353 20 11 yes 7.394 192 193
1 111 PRO QD 19 no 100.0 5.4 17.810 327.436 309.626 50 23 yes 8.306 343 398
1 111 PRO QG 146 no 100.0 13.5 20.235 150.024 129.789 19 11 yes 6.557 190 196
1 112 ARG QB 47 no 100.0 36.1 43.581 120.822 77.241 32 8 yes 5.752 118 127
1 112 ARG QD 32 no 65.0 3.5 9.479 269.822 260.343 37 13 yes 10.612 198 248
1 112 ARG QG 43 no 70.0 19.5 33.934 174.164 140.230 33 11 yes 7.561 211 249
1 113 GLY QA 98 no 100.0 21.4 22.633 105.868 83.235 25 11 yes 7.294 68 83
1 116 ILE QG 58 no 55.0 2.2 5.836 262.262 256.426 30 4 yes 7.511 271 280
1 117 VAL QG 4 yes 100.0 11.3 79.381 701.236 621.854 80 15 yes 9.487 446 548
1 118 GLY QA 46 yes 100.0 14.1 22.952 162.512 139.560 32 5 yes 7.250 80 80
1 119 HIS QB 202 no 65.0 24.0 13.186 54.909 41.723 12 0 yes 6.220 46 53
1 120 TRP QB 42 yes 100.0 5.8 10.947 188.684 177.737 33 4 yes 8.369 140 140
1 121 PRO QB 109 yes 75.0 16.0 9.836 61.316 51.480 23 7 yes 5.667 60 62
1 121 PRO QD 110 no 100.0 14.3 19.436 135.889 116.452 23 11 yes 6.941 100 106
1 121 PRO QG 225 no 75.0 8.4 3.659 43.748 40.089 9 5 yes 5.594 40 40
1 124 GLY QA 222 no 65.0 5.2 0.471 8.985 8.514 9 1 yes 2.953 20 21
1 125 TYR QB 135 no 45.0 8.8 2.058 23.350 21.292 19 0 yes 5.246 20 20
1 126 HIS QB 181 no 100.0 0.0 0.000 0.118 0.118 14 0 no 0.777 0 3
1 127 PHE QB 87 yes 100.0 31.6 19.499 61.747 42.248 26 1 yes 7.311 47 51
1 128 GLU QB 76 no 95.0 20.1 42.448 210.747 168.299 28 6 yes 6.954 250 274
1 128 GLU QG 80 yes 90.0 19.8 56.079 282.953 226.873 27 6 yes 11.331 205 242
1 130 SER QB 48 no 80.0 5.0 4.168 82.962 78.794 32 10 yes 7.831 68 79
1 131 LYS QB 89 no 65.0 6.5 6.180 95.685 89.505 26 7 yes 8.152 81 83
1 131 LYS QD 231 no 65.0 18.8 14.360 76.263 61.903 7 5 yes 5.646 82 92
1 131 LYS QE 217 no 80.0 20.4 14.881 72.998 58.117 11 8 yes 5.057 140 146
1 131 LYS QG 154 no 95.0 8.2 14.637 178.595 163.957 18 8 yes 7.790 164 165
1 132 GLY QA 37 no 85.0 1.4 2.885 202.886 200.001 35 20 yes 6.189 140 140
1 133 LEU QB 70 yes 100.0 24.7 45.355 183.519 138.163 29 9 yes 6.935 137 165
1 133 LEU QD 10 no 95.0 4.2 4.865 116.703 111.838 64 17 yes 6.773 218 308
1 135 ASP QB 175 no 100.0 29.2 10.163 34.800 24.637 15 0 yes 4.123 40 40
1 136 ASP QB 192 yes 100.0 36.4 3.496 9.614 6.118 13 0 yes 2.468 20 20
1 137 ASP QB 218 no 20.0 5.3 6.702 125.424 118.722 10 0 yes 8.571 82 98
1 138 HIS QB 174 no 90.0 19.6 3.791 19.347 15.557 15 0 yes 5.257 20 26
1 139 PHE QB 38 yes 80.0 2.6 4.863 185.942 181.080 34 5 yes 6.880 180 180
1 140 VAL QG 7 no 90.0 11.0 54.345 496.102 441.757 74 32 yes 8.877 391 437
1 141 GLY QA 169 yes 100.0 22.5 11.131 49.422 38.291 16 5 yes 5.191 40 40
1 142 LEU QB 103 no 100.0 33.8 23.168 68.574 45.406 24 8 yes 6.573 40 40
1 142 LEU QD 15 yes 100.0 10.1 15.360 152.713 137.353 57 19 yes 6.843 121 135
1 144 ILE QG 185 yes 85.0 23.1 22.364 96.687 74.323 14 1 yes 8.347 91 101
1 145 ASP QB 115 no 85.0 5.7 16.005 278.752 262.747 22 6 yes 9.322 203 214
1 146 GLU QB 206 no 75.0 5.8 5.366 91.801 86.435 12 1 yes 11.264 52 57
1 147 ASP QB 205 no 70.0 4.9 2.645 53.987 51.342 12 1 yes 7.753 40 40
1 148 ARG QB 213 no 95.0 26.1 4.742 18.135 13.393 11 1 yes 3.038 45 57
1 148 ARG QD 197 no 70.0 39.0 0.254 0.650 0.396 13 5 yes 1.056 4 12
1 149 GLN QB 229 yes 100.0 22.0 30.076 136.773 106.697 7 0 yes 6.834 98 99
1 149 GLN QG 165 no 40.0 0.0 0.031 328.017 327.986 16 2 yes 9.477 165 173
1 150 PRO QB 186 yes 100.0 18.0 24.642 137.220 112.579 14 2 yes 8.272 127 133
1 150 PRO QD 236 no 55.0 4.5 0.641 14.255 13.614 4 3 yes 2.305 44 44
1 150 PRO QG 234 yes 85.0 22.1 13.096 59.325 46.229 5 4 yes 6.454 80 80
1 151 GLU QB 141 no 60.0 1.3 5.340 406.396 401.056 19 5 yes 10.692 220 224
1 151 GLU QG 116 no 75.0 9.0 16.702 185.444 168.743 22 7 yes 8.738 132 163
1 152 LEU QB 166 yes 100.0 23.7 20.597 87.047 66.451 16 4 yes 5.873 126 141
1 152 LEU QD 41 no 85.0 3.9 11.896 304.500 292.604 34 15 yes 10.096 306 333
1 155 GLU QB 130 yes 95.0 3.9 9.111 233.860 224.749 20 5 yes 8.223 146 154
1 155 GLU QG 83 no 50.0 1.4 4.271 298.582 294.311 27 9 yes 9.112 215 238
1 156 ARG QB 159 no 100.0 37.4 12.792 34.201 21.409 17 4 yes 5.550 61 73
1 156 ARG QD 131 yes 100.0 10.3 21.293 207.026 185.734 20 6 yes 8.938 80 82
1 156 ARG QG 187 no 55.0 0.7 0.545 82.656 82.111 14 3 yes 6.551 114 139
1 157 VAL QG 8 no 50.0 7.9 38.012 480.264 442.252 69 13 yes 9.342 418 473
1 158 GLU QB 179 yes 100.0 17.6 49.561 281.271 231.709 15 6 yes 6.165 220 222
1 158 GLU QG 53 yes 80.0 6.0 27.065 451.671 424.606 31 8 yes 8.625 289 333
1 159 LYS QB 188 no 60.0 2.4 1.057 43.547 42.489 14 4 yes 6.151 40 43
1 159 LYS QD 230 no 60.0 7.3 1.596 21.820 20.224 7 2 yes 4.857 42 42
1 159 LYS QE 173 no 65.0 9.4 12.030 128.542 116.512 16 13 yes 9.086 94 124
1 159 LYS QG 92 yes 90.0 3.5 4.051 116.378 112.326 26 9 yes 6.066 102 130
1 160 TRP QB 45 no 100.0 30.8 92.247 299.092 206.845 32 5 yes 7.217 220 220
1 161 VAL QG 5 yes 100.0 10.3 27.975 271.660 243.685 80 27 yes 6.956 401 568
1 162 LYS QB 143 no 100.0 26.3 55.933 212.565 156.632 19 7 yes 6.776 100 100
1 162 LYS QD 168 no 100.0 33.5 75.812 226.620 150.808 16 5 yes 11.002 66 79
1 162 LYS QE 125 no 70.0 9.0 9.673 106.918 97.245 21 16 yes 7.227 114 124
1 162 LYS QG 35 no 100.0 5.8 7.405 126.643 119.238 36 19 yes 5.661 168 208
1 163 GLN QB 105 no 90.0 13.6 22.967 168.677 145.709 23 0 yes 7.170 160 180
1 163 GLN QG 120 no 85.0 3.2 4.145 127.986 123.842 21 0 yes 7.127 113 141
1 164 ILE QG 31 no 85.0 5.7 17.348 304.722 287.374 38 3 yes 6.768 302 313
1 165 SER QB 104 yes 85.0 0.3 0.818 272.311 271.493 24 12 yes 9.306 123 138
1 166 GLU QB 136 yes 100.0 4.0 7.173 177.592 170.419 19 2 yes 6.099 182 205
1 166 GLU QG 127 no 55.0 0.4 1.135 283.736 282.601 20 2 yes 8.296 198 218
1 167 GLU QB 140 yes 100.0 57.3 16.141 28.180 12.039 19 5 yes 2.496 40 40
1 167 GLU QG 137 no 65.0 10.7 12.317 115.447 103.130 19 3 yes 6.916 60 73
1 168 LEU QB 77 no 100.0 8.8 21.472 244.961 223.488 28 13 yes 9.556 182 194
1 168 LEU QD 6 yes 80.0 10.6 87.489 825.856 738.367 77 15 yes 8.199 684 722
1 169 HIS QB 68 yes 90.0 24.6 6.241 25.407 19.166 29 8 yes 4.887 56 104
1 170 LEU QB 40 yes 90.0 2.5 10.686 422.982 412.296 34 13 yes 11.952 324 349
1 170 LEU QD 3 no 95.0 4.2 44.546 1069.617 1025.071 84 19 yes 9.326 1010 1158
1 171 ASP QB 118 no 100.0 15.4 12.772 82.907 70.135 22 11 yes 6.926 89 151
1 172 GLU QB 160 no 100.0 38.1 64.583 169.313 104.729 17 6 yes 6.125 100 101
1 172 GLU QG 196 no 35.0 5.2 0.342 6.619 6.277 13 5 no 0.962 0 29
1 173 ILE QG 66 yes 90.0 10.4 10.324 99.307 88.983 29 2 yes 6.488 177 184
1 174 LEU QB 84 yes 100.0 15.2 19.899 130.552 110.653 27 13 yes 6.142 165 200
1 174 LEU QD 18 no 95.0 3.8 31.428 829.768 798.339 55 25 yes 11.103 682 706
1 175 ASN QB 153 yes 90.0 90.6 4.505 4.973 0.468 18 8 yes 0.773 0 14
1 175 ASN QD 85 yes 100.0 2.6 8.223 313.624 305.401 27 21 yes 10.403 135 191
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