NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
479463 |
2rqf   |
11073 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rqf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 262
_Stereo_assign_list.Swap_count 88
_Stereo_assign_list.Swap_percentage 33.6
_Stereo_assign_list.Deassign_count 261
_Stereo_assign_list.Deassign_percentage 99.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 100221.227
_Stereo_assign_list.Total_e_high_states 109091.250
_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 SER QB 259 no 70.0 0.0 0.000 203.244 203.244 6 4 yes 6.450 120 120
1 3 ASP QB 94 yes 80.0 1.9 11.385 601.388 590.003 36 22 yes 7.863 465 504
1 7 LEU QB 194 yes 100.0 5.8 14.050 241.314 227.264 24 12 yes 6.266 204 223
1 7 LEU QD 15 no 100.0 9.9 125.607 1275.003 1149.395 84 23 yes 9.330 911 936
1 8 LEU QB 144 no 100.0 14.9 50.893 341.267 290.374 30 21 yes 6.189 300 334
1 8 LEU QD 5 yes 85.0 2.8 42.436 1535.496 1493.060 113 49 yes 9.041 1094 1126
1 9 LYS QB 103 no 95.0 6.1 27.363 450.353 422.989 35 17 yes 10.647 411 440
1 9 LYS QE 256 no 100.0 15.9 8.999 56.683 47.684 7 1 yes 5.701 40 50
1 9 LYS QG 185 no 75.0 8.5 30.269 355.932 325.663 25 12 yes 7.675 288 300
1 10 PRO QB 198 yes 100.0 4.6 18.373 402.048 383.676 23 2 yes 7.925 269 299
1 10 PRO QD 180 yes 100.0 5.9 10.383 176.830 166.447 26 16 yes 5.896 201 261
1 11 CYS QB 155 yes 75.0 0.9 4.414 477.117 472.703 29 15 yes 7.410 305 329
1 12 LYS QE 192 no 65.0 3.4 11.004 324.740 313.736 24 10 yes 9.061 351 360
1 12 LYS QG 73 no 85.0 1.1 7.482 691.331 683.849 43 21 yes 8.700 541 552
1 13 LEU QD 17 no 65.0 3.9 30.872 785.965 755.093 80 29 yes 8.677 647 670
1 14 GLY QA 260 no 100.0 8.4 7.638 90.946 83.308 6 6 yes 5.763 82 82
1 15 ASP QB 110 no 95.0 10.6 24.888 233.786 208.898 34 8 yes 6.638 261 261
1 16 MET QB 207 no 65.0 1.9 5.802 306.490 300.689 21 2 yes 7.150 264 291
1 16 MET QG 225 no 75.0 7.5 11.932 159.999 148.066 18 2 yes 7.423 174 187
1 17 GLN QE 250 no 100.0 20.4 37.528 184.052 146.524 11 3 yes 8.273 101 115
1 17 GLN QG 98 no 80.0 5.9 37.916 643.303 605.386 35 12 yes 7.521 448 478
1 18 CYS QB 86 no 100.0 17.1 65.260 380.546 315.286 38 6 yes 6.662 332 399
1 19 LEU QD 36 no 100.0 21.5 105.068 489.003 383.935 54 12 yes 7.501 342 356
1 20 SER QB 82 no 75.0 0.8 7.782 996.274 988.493 40 13 yes 9.100 614 649
1 24 GLU QG 149 no 70.0 2.5 7.728 310.284 302.557 29 4 yes 7.001 244 300
1 25 GLN QE 159 yes 95.0 10.7 27.851 260.039 232.188 29 21 yes 6.248 252 264
1 25 GLN QG 115 no 35.0 0.0 0.073 444.087 444.014 34 16 yes 7.453 381 383
1 26 PHE QB 191 yes 95.0 4.2 12.463 294.297 281.834 24 7 yes 6.750 221 222
1 27 LEU QB 199 no 95.0 4.4 10.931 248.346 237.415 23 4 yes 7.388 259 260
1 27 LEU QD 56 no 100.0 22.2 103.837 468.067 364.229 48 5 yes 7.621 282 283
1 28 GLU QG 99 no 100.0 9.1 32.665 357.986 325.320 35 13 yes 7.045 293 310
1 29 LYS QE 14 no 90.0 4.3 48.874 1135.385 1086.511 87 38 yes 8.543 1214 1247
1 29 LYS QG 39 yes 95.0 3.5 26.992 778.704 751.712 53 15 yes 9.101 628 649
1 32 LYS QB 221 yes 100.0 14.0 26.940 192.347 165.407 19 2 yes 7.067 180 199
1 33 GLY QA 142 no 70.0 0.1 0.333 240.997 240.665 30 10 yes 6.339 279 290
1 35 PRO QB 253 no 100.0 15.0 17.016 113.229 96.213 9 0 yes 7.324 93 98
1 35 PRO QD 245 yes 100.0 25.9 12.152 46.879 34.727 12 0 yes 4.762 60 60
1 35 PRO QG 244 yes 100.0 8.4 18.191 216.132 197.941 12 0 yes 7.452 180 180
1 36 GLN QB 210 no 55.0 0.9 1.677 186.496 184.819 21 5 yes 6.609 180 184
1 36 GLN QE 224 yes 85.0 12.0 16.375 136.278 119.903 19 12 yes 7.630 124 130
1 36 GLN QG 126 no 95.0 13.8 25.532 185.358 159.826 32 8 yes 6.799 201 214
1 37 TYR QB 151 no 100.0 22.6 41.975 185.627 143.652 29 5 yes 6.872 140 144
1 38 ASP QB 202 no 85.0 9.9 27.649 280.284 252.635 22 0 yes 7.041 240 260
1 39 ILE QG 171 yes 80.0 3.2 8.999 279.356 270.356 27 3 yes 8.297 250 253
1 40 TRP QB 220 yes 100.0 1.9 7.274 386.449 379.176 20 4 yes 8.070 280 300
1 41 PRO QB 235 no 100.0 7.8 18.191 232.644 214.453 17 6 yes 7.904 201 204
1 41 PRO QD 247 yes 100.0 3.0 4.087 136.129 132.043 12 4 yes 6.247 120 120
1 43 ASP QB 141 yes 100.0 11.6 21.129 181.518 160.389 30 8 yes 5.461 225 246
1 44 PRO QB 179 yes 100.0 17.7 39.630 223.920 184.291 26 8 yes 5.928 214 273
1 44 PRO QD 249 yes 100.0 6.9 6.980 100.595 93.615 11 2 yes 5.879 80 82
1 44 PRO QG 211 yes 100.0 3.5 12.377 352.065 339.688 21 7 yes 8.503 260 260
1 45 LEU QD 11 no 100.0 22.9 215.092 939.965 724.873 93 27 yes 7.914 641 674
1 46 VAL QG 10 no 100.0 2.4 33.634 1393.257 1359.623 95 38 yes 8.167 1040 1089
1 47 VAL QG 16 no 100.0 18.2 151.968 834.416 682.448 83 39 yes 6.919 660 680
1 49 SER QB 69 yes 75.0 1.4 4.045 299.169 295.125 43 10 yes 6.343 299 351
1 50 LEU QB 80 no 100.0 6.5 29.402 449.611 420.208 41 22 yes 6.325 420 420
1 50 LEU QD 9 no 100.0 23.5 196.213 836.108 639.895 96 33 yes 7.491 640 662
1 51 ASP QB 184 no 100.0 4.2 13.119 314.295 301.175 25 11 yes 6.736 220 220
1 52 VAL QG 3 no 60.0 5.9 66.987 1134.458 1067.472 123 42 yes 7.562 915 981
1 53 ILE QG 162 no 90.0 1.6 2.901 186.993 184.092 28 4 yes 6.251 220 251
1 55 PRO QB 239 yes 100.0 9.1 16.530 181.430 164.900 15 2 yes 5.665 152 237
1 56 SER QB 232 no 100.0 11.3 16.290 144.091 127.801 17 4 yes 5.584 160 175
1 57 ASP QB 172 yes 100.0 16.5 29.347 178.088 148.741 27 4 yes 5.926 200 203
1 59 GLY QA 140 no 100.0 14.8 34.497 232.825 198.328 30 8 yes 5.993 260 292
1 60 ILE QG 139 no 100.0 18.1 43.524 241.063 197.539 30 5 yes 5.734 260 272
1 61 VAL QG 44 no 100.0 21.3 111.647 525.101 413.454 52 10 yes 7.091 426 445
1 62 ILE QG 218 no 65.0 0.4 0.913 258.706 257.793 20 2 yes 7.889 220 220
1 63 ARG QD 134 yes 85.0 5.5 13.707 250.493 236.786 31 12 yes 5.928 247 264
1 63 ARG QG 152 no 60.0 2.6 12.879 503.388 490.508 29 6 yes 8.386 372 398
1 64 PHE QB 51 no 100.0 10.9 64.738 596.387 531.648 50 23 yes 7.505 457 470
1 65 LYS QB 61 no 100.0 7.5 41.430 552.049 510.620 47 20 yes 6.986 553 598
1 65 LYS QE 123 no 35.0 0.1 0.204 353.812 353.607 33 19 yes 8.060 320 339
1 66 ASN QB 122 no 95.0 1.4 5.251 383.374 378.123 33 17 yes 7.629 340 359
1 66 ASN QD 195 yes 100.0 12.2 11.654 95.864 84.210 24 13 yes 6.780 100 100
1 67 LEU QB 28 no 100.0 7.5 49.481 662.319 612.839 62 28 yes 6.666 542 600
1 67 LEU QD 1 no 100.0 6.3 82.322 1312.175 1229.853 140 53 yes 7.551 1120 1141
1 68 ASN QB 31 no 100.0 4.2 26.672 627.874 601.202 59 35 yes 7.088 545 598
1 68 ASN QD 95 yes 100.0 13.0 36.362 280.635 244.273 36 26 yes 6.227 260 289
1 69 ILE QG 88 no 100.0 1.4 4.365 313.109 308.744 38 13 yes 6.932 395 419
1 71 GLY QA 212 yes 100.0 19.5 36.902 189.081 152.179 21 10 yes 5.936 184 199
1 72 LEU QB 127 no 70.0 0.8 3.717 474.675 470.958 32 9 yes 8.332 396 417
1 72 LEU QD 19 no 85.0 2.7 23.900 890.028 866.128 78 22 yes 8.206 711 729
1 73 LYS QB 164 no 100.0 14.3 32.789 229.794 197.005 28 6 yes 8.307 180 180
1 73 LYS QE 72 no 85.0 2.7 14.732 547.311 532.579 43 19 yes 7.425 491 518
1 73 LYS QG 130 no 100.0 7.5 22.489 299.031 276.542 32 17 yes 7.403 333 353
1 74 ASN QB 186 no 100.0 19.8 59.064 298.094 239.030 25 13 yes 6.502 239 240
1 74 ASN QD 160 no 100.0 0.3 0.413 133.745 133.332 29 24 yes 4.918 160 200
1 75 GLN QB 74 yes 100.0 3.6 16.004 448.650 432.647 42 9 yes 7.578 415 420
1 76 GLN QB 108 yes 100.0 4.3 22.933 535.826 512.893 34 7 yes 7.267 450 481
1 76 GLN QE 258 no 100.0 49.5 7.408 14.965 7.557 6 2 yes 3.536 20 20
1 77 ILE QG 48 yes 95.0 2.3 18.739 804.599 785.861 50 10 yes 9.089 633 652
1 78 SER QB 42 no 70.0 10.8 49.349 458.037 408.689 53 21 yes 6.963 473 496
1 79 ASP QB 52 no 100.0 6.6 34.026 512.855 478.829 50 28 yes 7.170 441 453
1 80 PHE QB 97 no 95.0 4.7 19.718 421.712 401.994 35 9 yes 7.291 375 389
1 81 GLN QB 168 yes 100.0 20.6 57.118 277.230 220.112 28 17 yes 6.825 240 240
1 81 GLN QE 105 no 45.0 0.2 0.898 459.485 458.587 35 28 yes 7.190 326 332
1 82 MET QB 209 no 90.0 10.1 25.494 251.949 226.454 21 5 yes 6.748 210 217
1 82 MET QG 174 yes 95.0 8.7 26.789 307.537 280.748 27 6 yes 7.597 285 286
1 83 ASP QB 125 yes 100.0 11.6 23.854 204.882 181.028 32 0 yes 6.150 220 244
1 85 LYS QG 106 yes 100.0 7.4 28.994 392.109 363.115 34 0 yes 8.369 380 380
1 87 LYS QB 166 no 100.0 25.5 78.996 309.722 230.726 28 11 yes 5.755 239 259
1 87 LYS QD 190 yes 100.0 15.3 28.568 186.806 158.239 24 6 yes 6.231 200 220
1 87 LYS QE 85 no 100.0 10.6 72.452 686.191 613.739 40 26 yes 6.516 560 581
1 87 LYS QG 148 yes 100.0 3.5 17.321 488.207 470.886 29 4 yes 8.741 408 460
1 89 VAL QG 7 no 100.0 10.5 135.538 1290.661 1155.123 106 21 yes 9.189 917 934
1 90 LEU QB 133 no 100.0 22.3 64.156 287.579 223.424 31 11 yes 5.980 293 301
1 90 LEU QD 6 yes 100.0 16.7 262.175 1574.574 1312.400 110 45 yes 7.952 1295 1358
1 91 LEU QB 84 no 90.0 4.0 19.472 487.270 467.797 40 26 yes 6.101 343 386
1 91 LEU QD 26 no 100.0 10.7 46.551 436.811 390.260 62 23 yes 7.416 352 372
1 92 LYS QE 90 yes 100.0 4.0 23.772 591.440 567.668 37 21 yes 8.684 398 435
1 92 LYS QG 27 yes 80.0 3.0 25.386 856.698 831.313 62 25 yes 8.335 733 790
1 94 LYS QB 49 no 100.0 5.0 36.947 740.118 703.171 50 14 yes 8.928 563 600
1 94 LYS QG 121 no 100.0 23.9 63.646 265.768 202.122 33 12 yes 6.111 292 328
1 96 ASP QB 208 no 100.0 9.4 37.366 397.258 359.892 21 4 yes 6.974 260 274
1 97 LEU QB 53 no 100.0 11.3 66.506 588.896 522.390 49 8 yes 7.082 500 501
1 97 LEU QD 24 no 100.0 24.3 127.016 522.529 395.514 66 19 yes 6.086 400 409
1 98 HIS QB 189 no 100.0 2.7 6.271 231.799 225.529 24 2 yes 6.454 220 225
1 99 ILE QG 201 no 100.0 9.8 22.448 228.803 206.355 23 8 yes 5.958 201 240
1 100 VAL QG 25 no 100.0 18.1 174.540 962.894 788.354 63 34 yes 7.935 595 653
1 101 GLY QA 35 no 100.0 3.5 29.464 848.457 818.992 56 25 yes 7.530 680 682
1 103 ILE QG 203 yes 95.0 3.5 9.182 261.140 251.958 22 1 yes 7.257 282 293
1 104 VAL QG 8 yes 100.0 10.7 191.627 1789.989 1598.361 105 36 yes 8.211 1250 1332
1 106 GLU QB 102 yes 100.0 8.1 36.855 452.458 415.603 35 17 yes 6.782 441 494
1 106 GLU QG 45 no 70.0 3.4 22.891 677.313 654.422 52 18 yes 6.689 635 657
1 107 LEU QB 66 yes 100.0 15.3 70.931 462.757 391.825 45 23 yes 5.790 580 582
1 107 LEU QD 12 no 100.0 10.6 81.273 766.673 685.400 90 31 yes 7.934 643 664
1 109 GLU QB 230 yes 100.0 19.1 16.718 87.613 70.896 17 1 yes 5.395 100 140
1 109 GLU QG 92 yes 100.0 11.6 38.924 335.185 296.261 36 11 yes 7.026 328 377
1 110 GLN QB 89 yes 100.0 6.4 17.873 277.313 259.440 37 16 yes 7.891 345 360
1 110 GLN QE 188 no 70.0 4.8 9.299 195.095 185.796 25 18 yes 5.101 160 160
1 111 SER QB 257 yes 100.0 21.3 9.667 45.281 35.614 6 0 yes 5.222 40 77
1 112 LYS QB 83 no 50.0 7.3 25.495 351.216 325.720 40 23 yes 6.304 429 443
1 112 LYS QD 156 no 55.0 1.3 3.590 275.712 272.122 29 17 yes 8.005 329 349
1 112 LYS QG 119 no 75.0 1.9 5.373 289.377 284.004 33 10 yes 8.524 329 363
1 113 SER QB 124 yes 95.0 7.8 19.298 248.471 229.173 33 23 yes 5.179 281 290
1 114 PHE QB 128 no 45.0 0.5 1.324 245.117 243.794 32 12 yes 9.340 253 270
1 116 GLY QA 47 no 100.0 16.3 97.896 600.313 502.417 51 29 yes 6.025 500 519
1 117 LEU QB 104 no 100.0 12.5 33.558 268.438 234.881 35 24 yes 6.622 280 281
1 117 LEU QD 60 no 95.0 1.9 5.031 262.097 257.066 47 15 yes 6.161 258 300
1 118 TYR QB 96 no 100.0 10.6 78.741 740.807 662.065 35 9 yes 8.179 477 500
1 121 ASP QB 150 no 80.0 5.1 17.807 351.804 333.997 29 5 yes 7.008 288 313
1 123 ASN QB 71 no 85.0 2.0 11.008 545.407 534.399 43 13 yes 8.846 448 530
1 123 ASN QD 154 yes 85.0 1.6 1.927 122.470 120.543 29 13 yes 5.605 160 160
1 126 GLY QA 229 yes 100.0 21.2 26.826 126.491 99.664 17 0 yes 5.255 120 123
1 128 VAL QG 23 no 100.0 11.5 68.217 594.522 526.304 67 25 yes 7.196 360 395
1 129 ARG QB 91 yes 100.0 6.1 22.093 361.466 339.373 36 10 yes 6.434 380 401
1 129 ARG QD 113 no 70.0 2.4 11.601 484.648 473.047 34 14 yes 8.560 462 468
1 129 ARG QG 178 no 100.0 4.8 20.084 418.558 398.475 26 5 yes 7.713 324 359
1 130 TYR QB 200 no 65.0 0.4 1.276 320.573 319.297 23 6 yes 9.758 200 218
1 131 GLY QA 163 yes 85.0 1.2 2.707 230.270 227.563 28 6 yes 6.165 240 244
1 132 TYR QB 112 no 100.0 3.9 36.132 933.016 896.884 34 14 yes 7.178 513 573
1 133 ASN QB 29 yes 100.0 14.3 112.660 789.132 676.472 60 46 yes 8.055 755 795
1 133 ASN QD 81 no 100.0 7.9 31.923 403.435 371.511 41 30 yes 7.222 360 360
1 134 LEU QB 136 no 100.0 24.5 57.049 232.824 175.775 31 22 yes 5.639 280 319
1 134 LEU QD 20 no 100.0 10.2 68.703 671.871 603.168 76 46 yes 8.417 466 511
1 135 LYS QB 165 no 45.0 1.4 6.076 448.863 442.787 28 9 yes 6.953 344 379
1 136 ASN QB 62 no 100.0 18.7 101.651 542.549 440.898 47 22 yes 6.617 440 521
1 136 ASN QD 196 no 85.0 1.1 2.077 182.464 180.386 24 18 yes 5.679 183 183
1 137 ASP QB 173 no 100.0 29.0 57.778 199.355 141.578 27 6 yes 4.867 250 257
1 138 ASP QB 254 yes 95.0 25.9 13.421 51.847 38.426 8 2 yes 4.687 63 79
1 139 ASN QB 157 yes 100.0 6.0 15.759 260.753 244.994 29 18 yes 5.667 278 315
1 139 ASN QD 223 no 90.0 7.5 9.433 125.555 116.122 19 12 yes 10.826 102 109
1 140 GLY QA 176 yes 100.0 24.3 58.151 239.224 181.074 27 18 yes 5.314 243 306
1 141 VAL QG 87 no 100.0 23.3 52.462 225.594 173.133 38 13 yes 6.525 140 140
1 142 GLN QB 135 no 100.0 12.5 32.179 257.656 225.477 31 13 yes 6.480 268 280
1 142 GLN QE 137 no 100.0 5.6 10.025 179.758 169.733 31 25 yes 7.276 180 180
1 142 GLN QG 46 yes 80.0 1.3 5.762 440.210 434.448 52 23 yes 7.843 444 477
1 143 HIS QB 216 yes 100.0 3.0 5.563 182.465 176.902 20 0 yes 6.080 180 214
1 144 PHE QB 233 no 100.0 26.5 65.347 246.523 181.177 17 5 yes 6.005 162 176
1 145 GLU QB 76 no 100.0 11.7 27.906 239.127 211.220 42 26 yes 6.005 320 330
1 145 GLU QG 67 no 80.0 3.3 20.794 627.285 606.491 45 30 yes 7.500 494 556
1 146 VAL QG 50 no 95.0 14.6 63.766 438.172 374.407 50 17 yes 7.184 269 290
1 147 GLN QB 234 yes 80.0 0.7 1.018 145.012 143.994 17 6 yes 5.758 140 172
1 147 GLN QE 77 no 55.0 0.4 1.839 434.836 432.997 42 31 yes 7.476 440 440
1 147 GLN QG 54 no 45.0 0.1 0.718 1037.655 1036.936 49 33 yes 8.777 713 752
1 148 PRO QB 262 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 148 PRO QD 237 yes 100.0 20.5 33.210 162.261 129.051 16 14 yes 6.029 194 200
1 148 PRO QG 255 yes 100.0 17.2 25.240 146.759 121.519 8 4 yes 5.202 128 140
1 149 GLU QG 240 no 60.0 6.9 4.533 65.693 61.160 14 5 yes 5.484 80 92
1 151 PHE QB 241 no 100.0 9.5 11.159 117.447 106.287 13 1 yes 6.285 100 119
1 153 CYS QB 214 no 100.0 10.7 21.405 199.916 178.512 21 11 yes 6.201 160 160
1 154 GLU QB 169 yes 100.0 7.8 36.085 464.812 428.727 27 0 yes 8.883 340 340
1 154 GLU QG 138 yes 100.0 13.8 34.684 250.615 215.931 30 2 yes 6.844 220 234
1 155 SER QB 146 no 100.0 17.4 24.667 141.508 116.841 29 0 yes 5.642 176 179
1 156 ILE QG 219 no 100.0 7.3 26.717 367.790 341.073 20 4 yes 8.965 183 198
1 157 GLY QA 205 no 100.0 22.9 48.222 210.616 162.394 22 9 yes 6.420 178 180
1 158 GLU QB 228 yes 95.0 5.5 9.673 175.613 165.941 18 9 yes 7.082 182 211
1 159 PRO QB 107 yes 100.0 2.1 12.209 594.498 582.289 34 4 yes 9.124 388 416
1 159 PRO QD 64 no 80.0 0.3 1.935 622.902 620.967 46 13 yes 7.749 482 504
1 159 PRO QG 161 no 100.0 5.4 18.765 347.660 328.895 28 3 yes 7.758 214 221
1 160 LYS QG 217 yes 100.0 7.2 11.160 155.545 144.385 20 2 yes 5.560 140 153
1 161 ILE QG 170 no 100.0 23.6 75.899 321.182 245.282 27 3 yes 6.845 267 309
1 163 LEU QB 111 no 70.0 0.7 2.203 325.580 323.376 34 14 yes 6.790 303 348
1 163 LEU QD 41 no 100.0 6.4 28.162 437.101 408.939 53 20 yes 7.245 380 397
1 164 SER QB 143 no 55.0 4.1 10.882 264.243 253.361 30 21 yes 6.414 300 300
1 166 ASP QB 181 no 100.0 8.2 34.316 419.935 385.620 25 6 yes 6.307 280 320
1 167 LEU QB 78 no 100.0 2.4 7.665 316.729 309.063 41 19 yes 5.708 341 378
1 167 LEU QD 4 no 95.0 9.1 114.114 1250.755 1136.641 116 35 yes 7.656 1143 1160
1 171 LEU QB 79 yes 100.0 13.6 37.993 279.180 241.188 41 20 yes 5.270 380 420
1 171 LEU QD 22 no 50.0 0.1 0.463 309.351 308.887 73 45 yes 8.013 340 355
1 172 GLU QB 59 no 100.0 6.0 23.469 389.969 366.500 47 14 yes 6.995 380 380
1 172 GLU QG 38 no 100.0 9.2 35.784 387.690 351.906 53 12 yes 6.130 389 415
1 174 ASP QB 132 no 75.0 4.0 14.892 369.575 354.683 31 5 yes 6.829 295 312
1 176 GLY QA 193 yes 100.0 11.9 46.013 388.098 342.085 24 11 yes 6.263 300 340
1 177 ASN QB 32 no 100.0 3.1 22.073 717.740 695.666 57 23 yes 7.313 520 540
1 177 ASN QD 158 no 100.0 16.6 31.984 192.894 160.911 29 19 yes 6.938 140 140
1 178 ASN QB 206 yes 100.0 2.1 6.002 291.434 285.432 22 11 yes 6.826 261 300
1 178 ASN QD 215 no 100.0 17.9 30.679 171.215 140.536 21 13 yes 6.639 140 140
1 180 LEU QB 114 no 100.0 11.2 39.486 351.831 312.345 34 16 yes 7.575 360 380
1 180 LEU QD 2 no 65.0 0.2 3.518 1508.096 1504.578 125 63 yes 7.564 1162 1201
1 181 GLU QB 116 no 100.0 11.6 44.462 381.931 337.469 34 21 yes 6.461 340 360
1 181 GLU QG 167 no 100.0 20.4 48.952 240.486 191.534 28 14 yes 6.438 240 280
1 182 PRO QB 117 no 100.0 1.7 12.115 702.158 690.043 34 24 yes 8.374 466 480
1 182 PRO QD 55 yes 100.0 2.9 29.716 1016.835 987.118 49 35 yes 10.297 600 640
1 183 ASP QB 187 no 100.0 17.5 60.569 345.717 285.148 25 15 yes 5.572 260 288
1 184 MET QB 231 no 100.0 21.0 25.553 121.899 96.346 17 3 yes 4.301 160 217
1 184 MET QG 75 no 100.0 3.4 19.677 571.239 551.562 42 21 yes 6.780 520 560
1 185 GLU QG 153 yes 100.0 15.4 74.809 485.633 410.824 29 10 yes 6.174 359 442
1 186 PRO QB 183 yes 100.0 14.5 46.848 322.154 275.306 25 8 yes 6.683 280 280
1 186 PRO QD 213 yes 100.0 18.8 47.911 254.605 206.694 21 11 yes 5.395 220 220
1 186 PRO QG 242 yes 100.0 20.2 25.073 124.047 98.974 13 2 yes 7.701 100 120
1 187 LEU QB 43 no 100.0 4.8 28.192 588.563 560.371 53 32 yes 6.484 545 578
1 187 LEU QD 21 no 100.0 9.4 123.086 1308.144 1185.057 75 46 yes 8.024 859 889
1 188 LYS QB 109 yes 100.0 19.9 95.989 483.456 387.467 34 8 yes 6.113 439 488
1 188 LYS QG 65 no 75.0 0.9 6.520 740.588 734.068 46 18 yes 9.014 559 568
1 190 LEU QD 37 no 100.0 6.7 39.990 600.233 560.243 53 8 yes 9.251 430 441
1 191 ARG QB 33 no 55.0 0.2 2.196 881.433 879.237 56 20 yes 9.316 830 880
1 191 ARG QD 18 no 100.0 9.1 96.060 1054.452 958.392 79 47 yes 9.556 880 933
1 192 GLN QE 204 no 100.0 15.5 26.730 172.564 145.833 22 8 yes 5.671 160 160
1 192 GLN QG 30 no 90.0 4.2 44.191 1039.936 995.744 59 16 yes 8.679 727 777
1 195 ILE QG 131 yes 75.0 0.8 3.064 362.578 359.514 31 4 yes 7.993 316 333
1 196 CYS QB 120 yes 95.0 14.3 45.004 315.106 270.101 33 11 yes 6.018 288 307
1 197 LYS QB 57 no 100.0 14.2 81.802 574.990 493.188 48 14 yes 7.056 479 500
1 197 LYS QG 70 no 100.0 2.3 11.023 478.407 467.384 43 13 yes 7.837 540 560
1 198 ILE QG 101 no 100.0 3.3 17.405 520.613 503.208 35 15 yes 7.461 450 472
1 200 GLU QB 147 no 100.0 6.8 23.191 340.317 317.126 29 3 yes 6.595 300 320
1 202 CYS QB 118 no 55.0 3.2 9.333 291.584 282.251 33 6 yes 7.129 280 292
1 203 TYR QB 182 yes 100.0 6.6 32.126 488.846 456.719 25 8 yes 7.919 340 340
1 204 ILE QG 238 yes 90.0 5.1 3.868 75.518 71.651 15 1 yes 5.198 100 100
1 205 SER QB 129 yes 90.0 18.2 74.140 407.400 333.260 32 13 yes 8.099 298 316
1 206 VAL QG 68 no 90.0 11.7 46.139 394.628 348.489 43 8 yes 6.673 383 408
1 207 VAL QG 40 no 55.0 0.0 0.181 409.085 408.904 53 19 yes 6.700 342 371
1 208 HIS QB 197 no 100.0 8.3 25.651 307.905 282.254 23 0 yes 6.889 260 260
1 209 ASN QB 243 yes 100.0 32.9 19.449 59.077 39.628 12 0 yes 4.898 81 100
1 209 ASN QD 252 no 100.0 55.4 16.663 30.085 13.421 10 2 yes 3.936 20 20
1 210 ILE QG 251 no 100.0 4.9 8.209 166.892 158.683 11 4 yes 6.342 120 120
1 211 ARG QB 226 yes 100.0 23.0 36.801 160.078 123.277 18 4 yes 5.939 190 201
1 211 ARG QD 246 no 65.0 2.8 4.138 147.473 143.336 12 3 yes 7.116 107 108
1 215 LYS QG 145 no 65.0 6.6 14.544 221.029 206.485 29 0 yes 6.578 281 300
1 217 LEU QB 175 yes 100.0 17.6 40.194 228.338 188.144 27 16 yes 5.897 260 268
1 217 LEU QD 34 no 45.0 0.3 0.549 205.753 205.204 56 23 yes 6.529 235 263
1 218 PRO QB 222 yes 100.0 13.6 25.408 186.400 160.993 19 5 yes 7.888 140 195
1 220 SER QB 248 yes 75.0 0.1 0.151 192.238 192.087 11 2 yes 7.042 155 155
1 221 SER QB 58 no 95.0 8.8 41.003 465.253 424.249 48 30 yes 6.880 395 429
1 222 PHE QB 227 yes 100.0 9.8 14.811 151.897 137.086 18 6 yes 6.457 137 160
1 223 PHE QB 63 yes 100.0 7.0 38.100 546.875 508.775 47 23 yes 9.509 362 377
1 224 GLU QB 177 no 60.0 7.4 17.406 235.304 217.898 26 2 yes 6.919 259 285
1 225 ASN QD 93 no 45.0 4.5 13.382 294.449 281.067 36 12 yes 8.942 203 215
1 226 LEU QB 100 no 70.0 3.7 9.565 256.507 246.943 35 15 yes 6.859 275 311
1 226 LEU QD 13 yes 100.0 9.6 79.899 832.859 752.960 90 39 yes 9.239 729 789
1 227 ASN QB 236 no 90.0 17.3 39.276 227.116 187.840 17 10 yes 10.289 148 173
1 227 ASN QD 261 no 95.0 44.9 21.944 48.841 26.898 5 5 yes 5.125 40 40
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