NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
611401 |
2nbi   |
4958 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nbi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 594
_Stereo_assign_list.Swap_count 39
_Stereo_assign_list.Swap_percentage 6.6
_Stereo_assign_list.Deassign_count 200
_Stereo_assign_list.Deassign_percentage 33.7
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 1769.942
_Stereo_assign_list.Total_e_high_states 3748.804
_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 7 PRO QB 267 no 100.0 99.8 0.765 0.767 0.002 9 3 no 0.042 0 0
1 7 PRO QD 506 no 100.0 100.0 0.167 0.167 0.000 4 2 no 0.000 0 0
1 7 PRO QG 445 no 100.0 100.0 0.190 0.190 0.000 5 3 no 0.000 0 0
1 8 SER QB 422 no 100.0 29.8 0.005 0.018 0.013 5 0 no 0.132 0 0
1 9 SER QB 295 no 100.0 100.0 1.298 1.298 0.000 8 1 no 0.005 0 0
1 10 GLN QB 173 no 100.0 99.2 4.874 4.911 0.038 12 3 no 0.176 0 0
1 10 GLN QE 532 no 100.0 100.0 0.182 0.182 0.000 3 2 no 0.000 0 0
1 10 GLN QG 321 no 100.0 100.0 0.876 0.876 0.000 8 4 no 0.000 0 0
1 11 PRO QB 320 no 100.0 100.0 0.402 0.402 0.000 8 4 no 0.000 0 0
1 11 PRO QD 117 no 100.0 99.9 0.393 0.393 0.000 16 12 no 0.017 0 0
1 11 PRO QG 406 no 100.0 100.0 0.094 0.094 0.000 6 4 no 0.000 0 0
1 12 SER QB 519 no 100.0 99.8 2.923 2.929 0.006 3 0 no 0.079 0 0
1 14 CYS QB 444 no 100.0 95.7 0.892 0.932 0.040 5 3 no 0.145 0 0
1 17 VAL QG 587 no 100.0 100.0 1.051 1.051 0.000 1 0 no 0.007 0 0
1 19 GLU QB 518 no 100.0 100.0 0.062 0.062 0.000 3 0 no 0.249 0 0
1 19 GLU QG 471 no 100.0 98.1 3.882 3.958 0.076 4 1 no 0.196 0 0
1 20 GLU QB 229 no 100.0 99.0 9.050 9.143 0.094 10 2 no 0.221 0 0
1 20 GLU QG 369 no 100.0 100.0 0.102 0.102 0.000 6 0 no 0.000 0 0
1 21 CYS QB 330 no 100.0 99.8 5.452 5.464 0.011 8 5 no 0.091 0 0
1 22 PRO QB 283 no 100.0 99.9 3.423 3.425 0.003 9 5 no 0.051 0 0
1 22 PRO QD 205 yes 100.0 95.0 1.125 1.184 0.059 11 4 no 0.173 0 0
1 22 PRO QG 505 no 100.0 100.0 0.035 0.035 0.000 4 2 no 0.170 0 0
1 23 ILE QG 74 no 100.0 91.2 8.378 9.184 0.807 18 2 yes 0.560 0 1
1 24 ASP QB 169 no 100.0 93.4 5.025 5.381 0.355 12 1 yes 0.563 0 1
1 26 CYS QB 147 no 100.0 99.9 4.200 4.206 0.006 14 5 no 0.054 0 0
1 27 PHE QB 89 no 100.0 99.4 2.748 2.766 0.018 18 12 no 0.119 0 0
1 27 PHE QD 517 no 100.0 100.0 5.831 5.831 0.000 3 0 no 0.000 0 0
1 28 LEU QB 38 no 100.0 100.0 10.635 10.636 0.002 24 13 no 0.028 0 0
1 28 LEU QD 120 no 100.0 58.0 3.884 6.698 2.815 15 0 yes 1.262 1 2
1 29 PRO QB 69 no 100.0 100.0 5.603 5.604 0.001 19 8 no 0.026 0 0
1 29 PRO QD 198 no 100.0 99.8 0.717 0.718 0.001 12 8 no 0.036 0 0
1 29 PRO QG 197 no 100.0 98.5 0.139 0.141 0.002 12 8 no 0.045 0 0
1 31 SER QB 139 no 100.0 100.0 1.655 1.655 0.000 14 2 no 0.000 0 0
1 32 ASP QB 116 no 100.0 99.9 3.091 3.093 0.002 16 9 no 0.036 0 0
1 35 ARG QB 64 no 100.0 97.3 6.018 6.188 0.170 20 12 no 0.410 0 0
1 35 ARG QD 434 no 100.0 100.0 0.379 0.379 0.000 5 2 no 0.000 0 0
1 35 ARG QG 214 no 100.0 100.0 2.729 2.730 0.001 11 6 no 0.022 0 0
1 36 PRO QB 134 no 100.0 99.9 1.782 1.784 0.002 15 9 no 0.043 0 0
1 36 PRO QD 245 no 100.0 100.0 3.114 3.114 0.000 10 6 no 0.020 0 0
1 36 PRO QG 504 no 100.0 100.0 0.233 0.233 0.000 4 2 no 0.000 0 0
1 37 PRO QB 362 no 100.0 100.0 2.263 2.263 0.000 7 4 no 0.004 0 0
1 37 PRO QD 193 no 100.0 99.4 0.475 0.478 0.003 12 7 no 0.052 0 0
1 37 PRO QG 319 no 100.0 99.9 0.133 0.133 0.000 8 4 no 0.010 0 0
1 39 CYS QB 516 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
1 43 GLY QA 223 no 100.0 97.5 0.406 0.417 0.011 10 0 no 0.075 0 0
1 44 ARG QB 12 no 100.0 99.9 12.928 12.944 0.016 30 13 no 0.108 0 0
1 44 ARG QD 97 no 100.0 96.5 2.067 2.141 0.074 17 8 no 0.245 0 0
1 44 ARG QG 83 no 100.0 95.3 0.417 0.438 0.021 18 8 no 0.144 0 0
1 45 PRO QB 266 no 100.0 100.0 1.816 1.816 0.000 9 3 no 0.012 0 0
1 45 PRO QD 361 no 100.0 100.0 1.847 1.847 0.001 7 4 no 0.022 0 0
1 45 PRO QG 159 no 100.0 100.0 2.726 2.727 0.001 13 5 no 0.022 0 0
1 46 ASP QB 60 no 100.0 99.2 2.122 2.139 0.017 20 7 no 0.110 0 0
1 47 CYS QB 19 no 100.0 99.6 5.513 5.532 0.019 26 9 no 0.132 0 0
1 49 VAL QG 52 no 100.0 60.5 3.781 6.248 2.467 21 5 yes 0.928 0 4
1 50 LEU QB 160 no 100.0 100.0 8.047 8.048 0.002 13 6 no 0.313 0 0
1 50 LEU QD 58 no 100.0 75.6 7.170 9.479 2.309 20 4 yes 0.946 0 2
1 51 PRO QB 586 no 100.0 100.0 2.981 2.982 0.001 1 0 no 0.036 0 0
1 51 PRO QD 503 no 100.0 100.0 0.179 0.179 0.000 4 2 no 0.000 0 0
1 51 PRO QG 502 no 100.0 100.0 0.444 0.444 0.000 4 2 no 0.000 0 0
1 53 PRO QB 24 no 100.0 99.9 11.123 11.133 0.009 25 9 no 0.077 0 0
1 53 PRO QD 282 no 100.0 100.0 0.257 0.257 0.000 9 5 no 0.000 0 0
1 53 PRO QG 318 no 100.0 99.8 0.182 0.182 0.000 8 4 no 0.017 0 0
1 54 GLN QB 96 no 100.0 100.0 3.241 3.241 0.000 17 8 no 0.009 0 0
1 55 ASN QB 59 no 100.0 87.4 1.919 2.196 0.278 20 7 yes 0.519 0 1
1 55 ASN QD 265 no 100.0 100.0 4.453 4.453 0.000 9 3 no 0.000 0 0
1 56 ILE QG 101 no 100.0 23.4 0.361 1.542 1.181 16 1 yes 0.828 0 1
1 58 CYS QB 92 no 100.0 99.7 7.039 7.059 0.020 17 6 no 0.109 0 0
1 59 PRO QB 501 no 100.0 100.0 2.373 2.373 0.000 4 2 no 0.000 0 0
1 59 PRO QD 255 no 100.0 86.9 0.072 0.083 0.011 10 8 no 0.104 0 0
1 59 PRO QG 248 no 100.0 96.2 0.278 0.288 0.011 10 7 no 0.104 0 0
1 61 CYS QB 114 no 100.0 99.9 4.471 4.473 0.002 16 8 no 0.043 0 0
1 62 CYS QB 203 no 100.0 91.8 0.047 0.051 0.004 11 3 no 0.061 0 0
1 65 GLU QB 146 no 100.0 88.8 4.148 4.673 0.525 14 5 yes 0.743 0 1
1 65 GLU QG 353 no 100.0 98.9 0.546 0.552 0.006 7 2 no 0.057 0 0
1 66 CYS QB 367 no 100.0 100.0 0.451 0.451 0.000 7 6 no 0.000 0 0
1 68 PRO QB 219 no 100.0 91.1 0.044 0.049 0.004 11 7 no 0.063 0 0
1 68 PRO QD 500 no 100.0 100.0 0.136 0.136 0.000 4 2 no 0.000 0 0
1 68 PRO QG 405 no 100.0 100.0 0.513 0.513 0.000 6 4 no 0.000 0 0
1 69 ASP QB 145 no 100.0 99.4 0.675 0.679 0.004 14 5 no 0.063 0 0
1 70 ASN QB 352 no 100.0 100.0 4.496 4.496 0.000 7 2 no 0.000 0 0
1 70 ASN QD 462 no 100.0 100.0 0.717 0.717 0.000 4 0 no 0.000 0 0
1 71 PRO QB 374 no 100.0 99.9 0.407 0.407 0.000 6 1 no 0.015 0 0
1 71 PRO QD 378 no 100.0 100.0 0.063 0.063 0.000 6 2 no 0.000 0 0
1 71 PRO QG 433 no 100.0 99.6 1.421 1.427 0.005 5 2 no 0.074 0 0
1 72 MET QB 345 no 100.0 100.0 0.716 0.716 0.000 7 1 no 0.000 0 0
1 72 MET QG 461 no 100.0 100.0 0.061 0.061 0.000 4 0 no 0.000 0 0
1 73 PHE QB 342 no 100.0 100.0 5.124 5.124 0.000 7 0 no 0.000 0 0
1 73 PHE QD 515 no 100.0 98.7 0.044 0.045 0.001 3 0 no 0.024 0 0
1 75 PRO QB 152 no 100.0 99.7 3.815 3.827 0.012 13 1 no 0.084 0 0
1 75 PRO QD 432 no 100.0 100.0 1.307 1.307 0.000 5 2 no 0.009 0 0
1 75 PRO QG 499 no 100.0 100.0 0.133 0.133 0.000 4 2 no 0.000 0 0
1 76 SER QB 264 no 100.0 91.4 0.755 0.826 0.071 9 3 no 0.176 0 0
1 77 PRO QB 274 no 100.0 99.8 4.382 4.393 0.011 9 4 no 0.103 0 0
1 77 PRO QD 254 no 100.0 100.0 0.115 0.115 0.000 10 8 no 0.000 0 0
1 77 PRO QG 244 no 100.0 99.8 0.626 0.627 0.001 10 6 no 0.032 0 0
1 78 ASP QB 281 no 100.0 96.6 2.154 2.229 0.075 9 5 no 0.169 0 0
1 79 GLY QA 68 no 100.0 92.8 1.279 1.378 0.099 19 5 no 0.201 0 0
1 80 SER QB 178 no 100.0 94.5 2.936 3.107 0.170 12 5 no 0.329 0 0
1 81 PRO QB 585 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 81 PRO QD 498 no 100.0 100.0 0.101 0.101 0.000 4 2 no 0.000 0 0
1 81 PRO QG 497 no 100.0 99.5 0.123 0.124 0.001 4 2 no 0.025 0 0
1 82 PRO QB 384 no 100.0 97.2 5.252 5.403 0.150 6 3 no 0.335 0 0
1 82 PRO QD 243 no 100.0 99.3 0.234 0.235 0.002 10 6 no 0.039 0 0
1 82 PRO QG 496 no 100.0 84.8 0.227 0.267 0.040 4 2 no 0.201 0 0
1 84 CYS QB 360 no 100.0 97.7 3.337 3.415 0.077 7 4 no 0.266 0 0
1 85 SER QB 308 no 100.0 94.8 2.738 2.887 0.149 8 3 no 0.266 0 0
1 86 PRO QB 273 no 100.0 96.7 4.836 5.001 0.164 9 4 no 0.335 0 0
1 86 PRO QD 495 no 100.0 99.6 0.127 0.127 0.001 4 2 no 0.023 0 0
1 86 PRO QG 494 no 100.0 99.2 0.497 0.501 0.004 4 2 no 0.063 0 0
1 88 MET QB 105 no 100.0 99.7 8.097 8.117 0.020 16 3 no 0.143 0 0
1 88 MET QG 460 no 100.0 100.0 0.858 0.858 0.000 4 0 no 0.000 0 0
1 89 LEU QB 572 no 100.0 100.0 0.912 0.912 0.000 2 2 no 0.000 0 0
1 89 LEU QD 72 no 100.0 87.4 14.365 16.441 2.076 18 0 yes 0.916 0 2
1 90 PRO QB 514 no 100.0 0.0 0.000 0.004 0.004 3 0 no 0.067 0 0
1 90 PRO QD 359 no 100.0 70.5 0.830 1.178 0.348 7 4 yes 0.590 0 1
1 90 PRO QG 404 no 100.0 99.9 0.283 0.283 0.000 6 4 no 0.354 0 0
1 98 GLU QB 552 no 100.0 100.0 1.866 1.866 0.000 2 1 no 0.000 0 0
1 98 GLU QG 547 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 PRO QB 351 no 100.0 99.9 1.880 1.882 0.002 7 2 no 0.040 0 0
1 100 SER QB 421 no 100.0 100.0 0.181 0.181 0.000 5 0 no 0.000 0 0
1 101 SER QB 470 no 100.0 100.0 0.791 0.791 0.000 4 1 no 0.000 0 0
1 103 PRO QB 307 no 100.0 100.0 1.202 1.202 0.000 8 3 no 0.000 0 0
1 103 PRO QD 416 no 100.0 99.9 0.412 0.412 0.000 6 6 no 0.015 0 0
1 103 PRO QG 571 no 100.0 100.0 0.001 0.001 0.000 2 2 no 0.000 0 0
1 104 SER QB 294 no 100.0 100.0 2.721 2.722 0.000 8 1 no 0.009 0 0
1 105 ASP QB 45 no 100.0 99.9 9.353 9.359 0.007 22 7 no 0.080 0 0
1 106 CYS QB 113 no 100.0 99.9 8.425 8.431 0.005 16 8 no 0.065 0 0
1 107 GLY QA 76 no 100.0 100.0 0.006 0.006 0.000 18 5 no 0.064 0 0
1 108 GLU QB 78 no 100.0 73.4 1.885 2.566 0.682 18 7 yes 0.826 0 1
1 109 VAL QG 192 no 100.0 91.0 7.577 8.327 0.750 12 7 yes 1.021 1 2
1 110 ILE QG 175 no 100.0 96.9 0.522 0.538 0.016 12 4 no 0.106 0 0
1 111 GLU QB 341 no 100.0 100.0 0.310 0.310 0.000 7 0 no 0.000 0 0
1 111 GLU QG 594 no 100.0 100.0 1.205 1.205 0.000 1 1 no 0.000 0 0
1 112 GLU QB 124 no 100.0 99.8 5.198 5.207 0.009 15 3 no 0.074 0 0
1 112 GLU QG 546 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 CYS QB 329 no 100.0 99.5 4.006 4.025 0.019 8 5 no 0.138 0 0
1 114 PRO QB 448 no 100.0 50.7 0.003 0.007 0.003 5 4 no 0.075 0 0
1 114 PRO QD 425 no 100.0 97.6 0.221 0.227 0.005 5 1 no 0.074 0 0
1 116 ASP QB 293 no 100.0 100.0 2.281 2.281 0.000 8 1 no 0.000 0 0
1 118 CYS QB 209 no 100.0 99.7 2.579 2.588 0.008 11 5 no 0.075 0 0
1 119 PHE QB 88 no 100.0 100.0 6.140 6.142 0.002 18 12 no 0.048 0 0
1 120 LEU QB 37 no 100.0 100.0 11.916 11.917 0.001 24 13 no 0.032 0 0
1 121 PRO QB 82 no 100.0 99.7 10.860 10.893 0.033 18 8 no 0.117 0 0
1 121 PRO QD 336 no 100.0 100.0 1.882 1.883 0.001 8 6 no 0.026 0 0
1 121 PRO QG 335 no 100.0 98.9 0.003 0.003 0.000 8 6 no 0.006 0 0
1 123 SER QB 138 no 100.0 100.0 1.946 1.946 0.000 14 2 no 0.010 0 0
1 124 ASP QB 87 no 100.0 99.8 7.460 7.475 0.015 18 9 no 0.117 0 0
1 127 ARG QB 34 no 100.0 99.7 7.794 7.817 0.024 24 12 no 0.154 0 0
1 127 ARG QG 403 no 100.0 100.0 1.687 1.687 0.000 6 4 no 0.012 0 0
1 128 PRO QB 133 no 100.0 100.0 3.106 3.107 0.001 15 9 no 0.032 0 0
1 128 PRO QD 402 no 100.0 100.0 1.434 1.434 0.000 6 4 no 0.002 0 0
1 129 PRO QB 13 no 100.0 91.1 11.419 12.530 1.111 28 9 yes 0.996 0 1
1 129 PRO QD 287 no 100.0 98.8 0.452 0.458 0.006 9 6 no 0.076 0 0
1 129 PRO QG 493 no 100.0 99.2 0.012 0.012 0.000 4 2 no 0.010 0 0
1 130 ASP QB 6 no 100.0 88.3 5.047 5.714 0.667 34 9 yes 0.733 0 1
1 131 CYS QB 5 no 100.0 100.0 14.601 14.605 0.004 38 11 no 0.051 0 0
1 134 VAL QG 158 no 100.0 87.9 6.837 7.777 0.939 13 5 yes 1.299 1 3
1 135 GLY QA 71 no 100.0 60.7 0.355 0.585 0.230 18 0 no 0.462 0 0
1 136 ARG QB 2 no 100.0 99.9 17.583 17.600 0.017 42 17 no 0.083 0 0
1 136 ARG QD 187 no 100.0 53.7 0.062 0.115 0.053 12 6 no 0.228 0 0
1 136 ARG QG 186 no 100.0 12.2 0.004 0.035 0.031 12 6 no 0.187 0 0
1 137 PRO QB 231 no 100.0 99.5 2.017 2.028 0.010 10 3 no 0.007 0 0
1 137 PRO QD 531 no 100.0 100.0 2.301 2.302 0.001 3 2 no 0.023 0 0
1 137 PRO QG 263 no 100.0 100.0 2.138 2.138 0.001 9 3 no 0.023 0 0
1 138 ASP QB 55 no 100.0 99.1 2.696 2.721 0.025 21 9 yes 0.511 0 1
1 139 CYS QB 3 no 100.0 99.9 12.638 12.645 0.007 41 15 no 0.080 0 0
1 141 VAL QG 242 no 100.0 87.0 2.756 3.167 0.411 10 6 no 0.426 0 0
1 142 LEU QB 131 no 100.0 100.0 4.149 4.149 0.000 15 7 no 0.006 0 0
1 142 LEU QD 222 no 100.0 90.2 7.454 8.264 0.809 11 9 yes 1.268 1 2
1 143 PRO QB 459 no 100.0 100.0 1.996 1.996 0.000 4 0 no 0.005 0 0
1 144 PHE QB 247 no 100.0 99.6 1.891 1.898 0.007 10 7 no 0.073 0 0
1 145 PRO QB 63 no 100.0 99.9 7.531 7.538 0.007 20 9 no 0.066 0 0
1 145 PRO QD 328 no 100.0 99.9 1.505 1.506 0.001 8 5 no 0.021 0 0
1 145 PRO QG 492 no 100.0 99.1 0.498 0.502 0.005 4 2 yes 0.703 0 1
1 146 ASN QB 70 no 100.0 99.9 2.255 2.257 0.002 19 9 no 0.040 0 0
1 146 ASN QD 201 no 100.0 99.4 1.654 1.664 0.010 12 10 no 0.073 0 0
1 147 ASN QB 99 no 100.0 99.5 2.120 2.131 0.011 17 9 no 0.092 0 0
1 147 ASN QD 366 no 100.0 100.0 2.545 2.545 0.000 7 6 no 0.000 0 0
1 149 GLY QA 156 yes 100.0 19.1 0.118 0.614 0.497 13 4 yes 1.463 1 2
1 150 CYS QB 53 no 100.0 99.7 8.841 8.869 0.028 21 7 no 0.154 0 0
1 151 PRO QB 491 no 100.0 99.9 0.659 0.659 0.000 4 2 no 0.022 0 0
1 151 PRO QD 415 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 151 PRO QG 409 no 100.0 100.0 0.166 0.166 0.000 6 5 no 0.000 0 0
1 153 CYS QB 16 no 100.0 95.4 8.498 8.905 0.408 27 13 yes 0.633 0 1
1 154 CYS QB 57 no 100.0 99.9 4.932 4.938 0.005 20 4 no 0.047 0 0
1 155 PRO QB 21 no 100.0 100.0 8.699 8.699 0.000 26 12 no 0.000 0 0
1 155 PRO QD 365 no 100.0 100.0 0.250 0.250 0.000 7 5 no 0.232 0 0
1 155 PRO QG 218 no 100.0 75.5 2.011 2.665 0.654 11 7 yes 0.809 0 1
1 156 PHE QB 28 no 100.0 98.4 5.832 5.926 0.094 24 8 no 0.294 0 0
1 157 GLU QB 54 no 100.0 100.0 8.196 8.196 0.000 21 8 no 0.021 0 0
1 157 GLU QG 530 no 100.0 100.0 0.003 0.003 0.000 3 2 no 0.000 0 0
1 158 CYS QB 161 no 100.0 99.6 5.393 5.412 0.019 13 7 no 0.138 0 0
1 159 SER QB 490 no 100.0 100.0 2.616 2.616 0.000 4 2 no 0.017 0 0
1 160 PRO QB 196 no 100.0 99.7 0.688 0.690 0.002 12 8 no 0.036 0 0
1 160 PRO QG 570 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 161 ASP QB 144 no 100.0 99.8 0.740 0.741 0.001 14 5 no 0.036 0 0
1 162 ASN QB 154 no 100.0 98.4 2.460 2.499 0.039 13 2 no 0.173 0 0
1 163 PRO QB 373 no 100.0 100.0 0.430 0.430 0.000 6 1 no 0.000 0 0
1 163 PRO QD 545 no 100.0 100.0 0.005 0.005 0.000 2 0 no 0.000 0 0
1 163 PRO QG 584 no 100.0 99.3 0.839 0.845 0.006 1 0 no 0.076 0 0
1 164 MET QB 344 no 100.0 100.0 0.781 0.781 0.000 7 1 no 0.000 0 0
1 165 PHE QB 340 no 100.0 100.0 3.003 3.003 0.000 7 0 no 0.000 0 0
1 167 PRO QB 50 no 100.0 73.0 2.534 3.471 0.938 21 1 yes 0.674 0 2
1 167 PRO QD 583 no 100.0 100.0 1.459 1.460 0.000 1 0 no 0.020 0 0
1 168 SER QB 262 no 100.0 83.5 0.518 0.620 0.102 9 3 no 0.247 0 0
1 169 PRO QB 272 no 100.0 99.9 4.937 4.942 0.005 9 4 no 0.070 0 0
1 169 PRO QD 414 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 169 PRO QG 401 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 170 ASP QB 280 no 100.0 95.3 1.260 1.323 0.063 9 5 no 0.146 0 0
1 171 GLY QA 67 no 100.0 88.3 1.140 1.290 0.150 19 5 no 0.247 0 0
1 172 SER QB 177 no 100.0 98.5 2.468 2.505 0.038 12 5 no 0.135 0 0
1 173 PRO QB 431 no 100.0 99.9 1.763 1.764 0.001 5 2 no 0.030 0 0
1 174 PRO QB 208 no 100.0 100.0 9.845 9.846 0.001 11 5 no 0.034 0 0
1 174 PRO QD 400 no 100.0 91.2 0.067 0.073 0.006 6 4 no 0.080 0 0
1 175 ASN QB 132 no 100.0 100.0 5.461 5.462 0.001 15 9 no 0.030 0 0
1 175 ASN QD 413 no 100.0 100.0 0.125 0.125 0.000 6 6 no 0.000 0 0
1 176 CYS QB 191 no 100.0 99.9 3.431 3.436 0.005 12 7 no 0.065 0 0
1 177 SER QB 306 no 100.0 98.7 1.299 1.317 0.017 8 3 no 0.116 0 0
1 178 PRO QB 234 no 100.0 100.0 6.359 6.360 0.001 10 4 no 0.034 0 0
1 180 MET QB 104 no 100.0 99.9 7.185 7.189 0.004 16 3 no 0.060 0 0
1 181 LEU QB 569 no 100.0 100.0 0.001 0.001 0.000 2 2 no 0.024 0 0
1 182 PRO QB 513 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.013 0 0
1 182 PRO QD 568 no 100.0 100.0 0.148 0.148 0.000 2 2 no 0.000 0 0
1 182 PRO QG 567 no 100.0 100.0 0.001 0.001 0.000 2 2 no 0.000 0 0
1 184 PRO QB 566 no 100.0 94.7 0.032 0.034 0.002 2 2 no 0.036 0 0
1 184 PRO QD 565 no 100.0 31.3 0.001 0.003 0.002 2 2 no 0.036 0 0
1 195 PRO QB 508 no 100.0 22.1 0.307 1.388 1.081 4 4 yes 0.950 0 1
1 195 PRO QD 564 no 100.0 95.4 1.741 1.825 0.085 2 2 no 0.199 0 0
1 197 PRO QB 261 no 100.0 63.7 1.964 3.083 1.119 9 3 yes 0.796 0 1
1 197 PRO QD 399 no 100.0 87.2 6.766 7.762 0.996 6 4 yes 0.998 0 1
1 197 PRO QG 443 no 100.0 100.0 0.167 0.167 0.000 5 3 no 0.000 0 0
1 198 SER QB 420 no 100.0 100.0 0.159 0.159 0.000 5 0 no 0.000 0 0
1 199 SER QB 292 no 100.0 93.1 2.137 2.296 0.159 8 1 no 0.095 0 0
1 200 GLN QB 123 no 100.0 88.3 12.615 14.292 1.677 15 3 yes 0.821 0 2
1 200 GLN QE 529 no 100.0 60.3 14.363 23.839 9.476 3 2 yes 2.974 1 2
1 200 GLN QG 213 no 100.0 42.1 0.638 1.515 0.876 11 6 yes 0.636 0 1
1 201 PRO QB 233 no 100.0 99.9 4.441 4.447 0.006 10 4 no 0.076 0 0
1 201 PRO QD 65 no 100.0 64.0 1.022 1.596 0.574 20 14 yes 0.597 0 1
1 201 PRO QG 398 no 100.0 100.0 0.106 0.106 0.000 6 4 no 0.000 0 0
1 202 SER QB 339 no 100.0 100.0 3.682 3.682 0.000 7 0 no 0.013 0 0
1 203 GLN QB 127 no 100.0 88.6 10.844 12.243 1.399 15 5 yes 0.697 0 2
1 204 CYS QB 305 no 100.0 95.3 2.711 2.844 0.133 8 3 no 0.365 0 0
1 206 GLU QB 129 no 100.0 93.4 2.187 2.340 0.153 15 6 yes 2.307 1 3
1 206 GLU QG 350 yes 100.0 47.3 1.438 3.042 1.604 7 2 yes 1.108 2 3
1 207 VAL QG 23 no 100.0 77.1 19.112 24.803 5.691 25 8 yes 1.096 1 6
1 208 ILE QG 26 no 100.0 74.7 2.351 3.146 0.796 24 4 yes 0.705 0 1
1 209 GLU QB 458 no 100.0 29.9 0.095 0.318 0.223 4 0 no 0.378 0 0
1 209 GLU QG 469 no 100.0 100.0 1.494 1.494 0.000 4 1 no 0.000 0 0
1 211 CYS QB 528 no 100.0 96.5 3.862 4.002 0.140 3 2 no 0.000 0 0
1 212 PRO QB 317 no 100.0 99.6 4.988 5.009 0.020 8 4 no 0.339 0 0
1 212 PRO QD 204 no 100.0 38.0 1.137 2.992 1.855 11 4 yes 1.305 1 1
1 212 PRO QG 271 no 100.0 91.4 11.733 12.836 1.103 9 4 yes 0.765 0 1
1 213 ILE QG 51 no 100.0 91.5 20.615 22.531 1.916 21 5 yes 0.845 0 3
1 214 ASP QB 168 no 100.0 68.7 4.497 6.544 2.046 12 1 yes 0.829 0 4
1 216 CYS QB 143 no 100.0 85.1 4.169 4.899 0.731 14 5 yes 0.739 0 1
1 217 PHE QB 136 no 100.0 81.3 2.003 2.465 0.462 15 10 yes 0.508 0 1
1 217 PHE QD 304 no 100.0 93.0 10.050 10.803 0.753 8 3 yes 0.823 0 1
1 218 LEU QB 36 no 100.0 79.1 6.362 8.041 1.679 24 13 yes 1.128 1 2
1 218 LEU QD 17 no 100.0 67.4 11.901 17.646 5.745 26 8 yes 1.312 1 6
1 219 PRO QB 130 no 100.0 90.7 7.406 8.168 0.762 15 7 yes 1.024 1 2
1 219 PRO QD 49 no 100.0 48.4 1.454 3.005 1.551 22 12 yes 1.026 2 4
1 219 PRO QG 98 no 100.0 97.3 0.046 0.048 0.001 17 9 no 0.278 0 0
1 222 ASP QB 86 no 100.0 83.9 7.538 8.989 1.451 18 9 yes 0.727 0 1
1 223 SER QB 457 no 100.0 52.7 0.005 0.009 0.004 4 0 no 0.096 0 0
1 225 ARG QB 56 no 100.0 96.9 10.008 10.326 0.319 21 12 no 0.408 0 0
1 225 ARG QD 241 no 100.0 93.1 14.083 15.127 1.044 10 6 yes 0.654 0 1
1 225 ARG QG 164 no 100.0 70.7 3.174 4.487 1.313 13 8 no 0.332 0 0
1 226 PRO QB 397 no 100.0 82.1 2.368 2.883 0.515 6 4 no 0.251 0 0
1 226 PRO QD 151 no 100.0 96.7 4.930 5.096 0.166 14 8 no 0.374 0 0
1 226 PRO QG 279 no 100.0 91.9 8.258 8.987 0.729 9 5 yes 0.558 0 1
1 228 ASP QB 66 no 100.0 39.8 2.698 6.773 4.075 19 4 yes 1.721 1 2
1 229 CYS QB 122 no 100.0 95.9 7.594 7.922 0.328 15 3 yes 0.840 0 1
1 234 VAL QG 39 no 100.0 48.3 3.531 7.307 3.776 23 2 yes 0.921 0 6
1 236 ARG QB 11 no 100.0 83.4 16.179 19.393 3.213 30 13 yes 1.116 2 2
1 236 ARG QD 85 no 100.0 72.6 4.017 5.536 1.519 18 9 yes 0.818 0 3
1 236 ARG QG 81 no 100.0 15.7 0.370 2.366 1.995 18 8 yes 1.374 1 1
1 237 PRO QB 185 no 100.0 99.8 1.759 1.764 0.004 12 6 no 0.000 0 0
1 237 PRO QD 212 no 100.0 96.4 4.324 4.484 0.160 11 6 no 0.238 0 0
1 237 PRO QG 93 no 100.0 97.2 5.311 5.463 0.152 17 7 no 0.072 0 0
1 238 ASP QB 77 no 100.0 23.5 2.119 9.022 6.904 18 7 yes 0.904 0 1
1 239 CYS QB 18 no 100.0 80.7 9.983 12.372 2.389 26 9 yes 0.916 0 2
1 241 VAL QG 43 no 100.0 64.1 8.907 13.895 4.988 22 5 yes 1.269 2 4
1 242 LEU QB 211 no 100.0 95.9 3.713 3.872 0.159 11 6 yes 1.325 1 1
1 242 LEU QD 15 no 100.0 78.3 9.292 11.866 2.574 27 8 yes 0.834 0 3
1 243 PRO QB 582 no 100.0 100.0 1.827 1.827 0.000 1 0 no 0.000 0 0
1 243 PRO QD 207 no 100.0 82.0 2.296 2.800 0.503 11 5 yes 1.310 1 2
1 243 PRO QG 442 no 100.0 96.0 0.227 0.237 0.010 5 3 no 0.259 0 0
1 245 PRO QB 91 no 100.0 96.1 7.440 7.739 0.299 17 6 no 0.326 0 0
1 245 PRO QD 316 no 100.0 50.4 0.158 0.314 0.156 8 4 no 0.000 0 0
1 245 PRO QG 315 yes 100.0 77.9 5.078 6.516 1.438 8 4 yes 0.555 0 1
1 247 ASN QB 110 no 100.0 43.5 1.368 3.145 1.777 16 6 yes 0.865 0 2
1 247 ASN QD 303 no 100.0 91.6 3.469 3.787 0.318 8 3 yes 0.509 0 1
1 248 ILE QG 90 no 100.0 51.8 1.513 2.921 1.408 17 1 yes 0.840 0 1
1 250 CYS QB 230 no 100.0 90.9 7.982 8.781 0.798 10 3 yes 0.894 0 1
1 251 PRO QB 489 no 100.0 99.1 1.721 1.737 0.016 4 2 no 0.128 0 0
1 251 PRO QD 195 no 100.0 94.8 0.525 0.554 0.029 12 8 no 0.169 0 0
1 251 PRO QG 190 no 100.0 91.6 0.313 0.342 0.029 12 7 no 0.169 0 0
1 253 CYS QB 128 no 100.0 92.9 9.369 10.089 0.720 15 6 yes 1.757 1 1
1 254 CYS QB 167 no 100.0 92.8 3.609 3.891 0.282 12 1 no 0.448 0 0
1 256 PHE QB 103 no 100.0 85.5 5.129 5.999 0.870 16 3 yes 0.921 0 1
1 256 PHE QD 424 no 100.0 81.3 4.970 6.111 1.141 5 1 yes 0.858 0 2
1 257 GLU QB 80 no 100.0 95.2 12.431 13.058 0.627 18 8 yes 0.664 0 1
1 257 GLU QG 302 no 100.0 94.7 2.379 2.513 0.134 8 3 no 0.170 0 0
1 258 CYS QB 383 yes 100.0 8.7 0.537 6.134 5.598 6 3 yes 1.350 2 2
1 260 PRO QB 217 no 100.0 36.4 1.272 3.498 2.226 11 7 yes 0.811 0 1
1 260 PRO QD 488 no 100.0 100.0 0.128 0.128 0.000 4 2 no 0.000 0 0
1 260 PRO QG 396 no 100.0 76.6 0.388 0.507 0.118 6 4 no 0.344 0 0
1 261 ASP QB 142 yes 100.0 32.3 1.377 4.257 2.881 14 5 yes 1.297 1 3
1 262 ASN QB 258 no 100.0 6.0 3.264 54.491 51.227 9 2 yes 3.764 6 7
1 262 ASN QD 260 no 100.0 3.7 1.014 27.263 26.248 9 3 yes 3.604 2 4
1 263 PRO QB 372 yes 100.0 43.0 0.361 0.839 0.478 6 1 yes 0.653 0 1
1 263 PRO QD 232 no 100.0 82.6 2.096 2.536 0.440 10 4 yes 0.612 0 1
1 263 PRO QG 382 no 100.0 42.3 1.495 3.534 2.040 6 3 yes 1.106 1 2
1 264 MET QB 343 no 100.0 95.0 0.249 0.262 0.013 7 1 no 0.114 0 0
1 264 MET QG 368 yes 100.0 56.1 0.883 1.574 0.692 6 0 yes 0.832 0 1
1 265 PHE QB 338 no 100.0 94.7 4.117 4.349 0.232 7 0 no 0.467 0 0
1 265 PHE QD 419 no 100.0 15.2 0.711 4.687 3.976 5 0 yes 1.986 1 1
1 267 PRO QB 456 no 100.0 100.0 2.176 2.176 0.000 4 0 no 0.000 0 0
1 267 PRO QD 228 no 100.0 96.3 3.334 3.461 0.128 10 2 no 0.316 0 0
1 267 PRO QG 298 no 100.0 75.6 2.369 3.136 0.766 8 2 yes 0.799 0 1
1 268 SER QB 259 no 100.0 80.6 2.423 3.007 0.585 9 3 yes 0.506 0 1
1 269 PRO QB 314 no 100.0 98.3 4.414 4.492 0.078 8 4 no 0.209 0 0
1 269 PRO QD 163 no 100.0 16.1 0.019 0.121 0.101 13 8 no 0.294 0 0
1 269 PRO QG 184 no 100.0 1.5 0.003 0.169 0.167 12 6 no 0.411 0 0
1 270 ASP QB 278 no 100.0 92.7 2.463 2.658 0.194 9 5 no 0.388 0 0
1 271 GLY QA 22 no 100.0 90.0 4.847 5.383 0.536 25 5 yes 0.653 0 1
1 272 SER QB 176 no 100.0 52.3 3.093 5.918 2.825 12 5 yes 1.348 1 2
1 273 PRO QB 581 no 100.0 100.0 0.005 0.005 0.000 1 0 no 0.073 0 0
1 273 PRO QD 257 no 100.0 47.3 0.094 0.199 0.105 9 2 no 0.315 0 0
1 273 PRO QG 349 no 100.0 3.4 0.005 0.163 0.158 7 2 no 0.397 0 0
1 274 PRO QB 381 no 100.0 100.0 1.974 1.974 0.000 6 3 no 0.000 0 0
1 274 PRO QD 148 no 100.0 51.9 0.391 0.754 0.363 14 6 yes 0.602 0 1
1 274 PRO QG 377 no 100.0 50.4 0.114 0.226 0.112 6 2 no 0.335 0 0
1 276 CYS QB 523 no 100.0 100.0 0.350 0.350 0.000 3 1 no 0.000 0 0
1 277 SER QB 301 no 100.0 85.5 2.001 2.339 0.338 8 3 yes 0.538 0 1
1 278 PRO QB 270 no 100.0 99.4 5.253 5.285 0.032 9 4 no 0.179 0 0
1 278 PRO QD 297 no 100.0 95.0 3.438 3.619 0.182 8 2 no 0.383 0 0
1 278 PRO QG 487 no 100.0 100.0 0.244 0.244 0.000 4 2 no 0.000 0 0
1 280 MET QB 225 no 100.0 95.6 11.218 11.734 0.516 10 1 yes 0.556 0 1
1 280 MET QG 455 no 100.0 100.0 1.091 1.091 0.000 4 0 no 0.000 0 0
1 282 PRO QB 289 yes 100.0 48.4 0.746 1.540 0.795 8 0 yes 0.789 0 1
1 282 PRO QD 395 no 100.0 28.0 0.029 0.105 0.075 6 4 no 0.324 0 0
1 282 PRO QG 394 no 100.0 20.7 0.048 0.230 0.183 6 4 no 0.324 0 0
1 283 SER QB 512 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 284 PRO QB 563 no 100.0 86.4 0.046 0.053 0.007 2 2 no 0.230 0 0
1 284 PRO QD 313 no 100.0 49.9 0.101 0.203 0.102 8 4 no 0.230 0 0
1 284 PRO QG 486 no 100.0 96.4 0.406 0.421 0.015 4 2 no 0.123 0 0
1 285 GLU QB 593 yes 100.0 99.2 0.151 0.152 0.001 1 1 no 0.000 0 0
1 285 GLU QG 544 no 100.0 29.9 0.028 0.094 0.066 2 0 no 0.307 0 0
1 286 PRO QB 358 no 100.0 67.8 3.661 5.399 1.738 7 4 yes 0.947 0 2
1 286 PRO QG 592 no 100.0 67.4 0.109 0.161 0.052 1 1 no 0.229 0 0
1 287 SER QB 543 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 288 SER QB 522 no 100.0 79.9 2.448 3.065 0.618 3 1 no 0.075 0 0
1 289 GLN QB 227 no 100.0 80.0 11.431 14.286 2.855 10 2 yes 1.058 1 3
1 289 GLN QE 527 no 100.0 99.0 8.113 8.192 0.079 3 2 no 0.229 0 0
1 289 GLN QG 507 no 100.0 33.8 0.009 0.026 0.017 4 4 no 0.074 0 0
1 290 PRO QB 441 no 100.0 100.0 3.355 3.355 0.000 5 3 no 0.000 0 0
1 290 PRO QD 166 no 100.0 61.0 1.171 1.921 0.750 13 11 yes 0.851 0 1
1 290 PRO QG 562 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 291 SER QB 468 no 100.0 97.9 6.136 6.269 0.134 4 1 no 0.366 0 0
1 292 ASP QB 109 no 100.0 91.1 4.604 5.056 0.452 16 6 yes 0.582 0 1
1 293 CYS QB 277 no 100.0 99.7 8.089 8.115 0.026 9 5 no 0.162 0 0
1 294 GLY QA 153 yes 100.0 100.0 1.850 1.850 0.000 13 2 no 0.000 0 0
1 295 GLU QB 183 no 100.0 67.6 3.315 4.903 1.587 12 6 yes 1.248 1 1
1 296 VAL QG 189 no 100.0 12.6 0.236 1.870 1.633 12 7 yes 1.410 2 2
1 297 ILE QG 174 no 100.0 85.5 0.552 0.646 0.094 12 4 no 0.274 0 0
1 298 GLU QG 591 no 100.0 68.3 5.729 8.384 2.655 1 1 yes 1.192 1 1
1 299 GLU QB 155 no 100.0 95.2 4.841 5.083 0.242 13 3 no 0.385 0 0
1 299 GLU QG 542 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 300 CYS QB 408 no 100.0 70.2 10.089 14.382 4.293 6 5 yes 1.630 1 1
1 301 PRO QB 253 no 100.0 94.1 3.825 4.064 0.239 10 8 yes 0.543 0 1
1 301 PRO QD 348 yes 100.0 80.0 4.951 6.189 1.238 7 2 yes 0.953 0 2
1 302 ILE QG 296 no 100.0 81.8 2.152 2.631 0.479 8 2 yes 0.556 0 1
1 303 ASP QB 172 no 100.0 80.6 4.129 5.121 0.992 12 2 yes 0.706 0 2
1 305 CYS QB 108 no 100.0 69.8 19.629 28.132 8.503 16 6 yes 2.811 1 1
1 306 PHE QB 165 no 100.0 68.0 3.828 5.628 1.800 13 10 yes 0.646 0 2
1 307 LEU QB 25 no 100.0 87.0 12.710 14.612 1.902 25 12 yes 1.180 1 1
1 308 PRO QB 47 no 100.0 96.3 18.272 18.974 0.702 22 8 yes 0.713 0 1
1 308 PRO QD 327 yes 100.0 61.3 1.733 2.825 1.093 8 5 yes 1.045 1 1
1 308 PRO QG 240 no 100.0 79.5 0.008 0.010 0.002 10 6 no 0.000 0 0
1 309 LYS QB 112 no 100.0 87.7 12.453 14.199 1.747 16 7 yes 0.668 0 1
1 309 LYS QD 561 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 309 LYS QE 526 no 100.0 51.1 1.460 2.856 1.395 3 2 yes 1.153 1 2
1 309 LYS QG 276 no 100.0 14.1 1.391 9.864 8.472 9 5 yes 2.383 1 2
1 310 SER QB 111 no 100.0 64.2 1.968 3.065 1.097 16 7 yes 0.927 0 1
1 311 ASP QB 46 no 100.0 89.4 9.890 11.063 1.173 22 8 yes 0.854 0 3
1 312 SER QB 171 no 100.0 64.4 2.226 3.454 1.228 12 2 yes 0.929 0 1
1 314 ARG QB 14 no 100.0 98.0 14.169 14.452 0.283 28 12 no 0.384 0 0
1 314 ARG QG 326 no 100.0 78.1 3.719 4.760 1.042 8 5 yes 0.551 0 1
1 315 PRO QB 135 no 100.0 99.2 4.862 4.901 0.039 15 10 no 0.170 0 0
1 315 PRO QD 393 no 100.0 93.7 8.413 8.980 0.567 6 4 no 0.280 0 0
1 316 PRO QB 29 no 100.0 79.0 8.869 11.226 2.357 24 9 yes 1.354 1 1
1 316 PRO QD 286 no 100.0 49.1 0.206 0.420 0.214 9 6 no 0.460 0 0
1 316 PRO QG 485 no 100.0 96.4 0.015 0.015 0.001 4 2 no 0.023 0 0
1 317 ASP QB 9 no 100.0 85.2 6.098 7.154 1.056 31 8 yes 0.587 0 1
1 318 CYS QB 7 no 100.0 97.2 18.570 19.097 0.527 34 10 yes 0.529 0 1
1 321 VAL QG 126 no 100.0 83.6 4.113 4.921 0.808 15 5 yes 1.102 1 2
1 322 GLY QA 119 no 100.0 15.4 0.148 0.962 0.814 15 0 yes 0.728 0 1
1 323 ARG QB 4 no 100.0 86.0 18.712 21.750 3.038 41 17 yes 1.114 1 1
1 323 ARG QD 182 no 100.0 17.1 0.143 0.835 0.692 12 6 yes 0.626 0 1
1 323 ARG QG 181 no 100.0 1.2 0.090 7.376 7.287 12 6 yes 2.478 2 2
1 324 PRO QB 275 no 100.0 89.4 1.835 2.054 0.218 9 5 no 0.000 0 0
1 324 PRO QD 525 no 100.0 99.6 1.380 1.385 0.005 3 2 no 0.072 0 0
1 324 PRO QG 206 no 100.0 94.7 4.024 4.250 0.226 11 5 no 0.072 0 0
1 325 ASP QB 61 no 100.0 31.5 0.456 1.445 0.989 20 8 yes 0.534 0 1
1 326 CYS QB 1 no 100.0 85.2 17.891 20.996 3.105 44 15 yes 1.193 1 3
1 327 ASN QB 20 no 100.0 97.9 7.912 8.085 0.172 26 11 no 0.319 0 0
1 327 ASN QD 216 yes 100.0 43.7 0.575 1.317 0.742 11 7 yes 0.763 0 1
1 328 VAL QG 239 no 100.0 93.5 4.879 5.220 0.342 10 6 no 0.429 0 0
1 329 LEU QB 188 no 100.0 99.9 7.083 7.090 0.007 12 7 no 0.055 0 0
1 329 LEU QD 221 no 100.0 92.2 12.014 13.034 1.020 11 9 yes 1.710 1 3
1 330 PRO QB 580 no 100.0 100.0 0.231 0.231 0.000 1 0 no 0.000 0 0
1 331 PHE QB 337 no 100.0 48.2 4.205 8.716 4.511 8 7 yes 1.519 1 1
1 332 PRO QB 30 no 100.0 55.0 3.498 6.360 2.862 24 10 yes 1.199 1 4
1 332 PRO QD 325 no 100.0 84.1 1.311 1.559 0.248 8 5 no 0.498 0 0
1 332 PRO QG 430 no 100.0 91.8 0.915 0.996 0.082 5 2 no 0.324 0 0
1 333 ASN QB 115 no 100.0 36.6 1.459 3.986 2.527 16 9 yes 1.414 1 3
1 333 ASN QD 200 no 100.0 39.1 4.344 11.117 6.773 12 10 yes 2.063 1 2
1 334 ASN QB 84 no 100.0 83.2 8.771 10.536 1.765 18 9 yes 0.829 0 3
1 334 ASN QD 285 no 100.0 99.9 2.323 2.324 0.001 9 6 no 0.035 0 0
1 335 ILE QG 371 no 100.0 80.6 3.956 4.909 0.953 6 1 yes 0.861 0 1
1 336 GLY QA 140 yes 100.0 72.6 1.283 1.769 0.485 14 3 yes 1.363 1 1
1 337 CYS QB 40 no 100.0 76.0 6.991 9.200 2.209 23 6 yes 1.358 1 1
1 338 PRO QB 347 no 100.0 99.3 3.807 3.833 0.026 7 2 no 0.161 0 0
1 338 PRO QD 412 no 100.0 20.6 0.007 0.034 0.027 6 6 no 0.163 0 0
1 338 PRO QG 407 no 100.0 80.9 0.113 0.140 0.027 6 5 no 0.163 0 0
1 339 SER QB 521 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.014 0 0
1 340 CYS QB 35 no 100.0 98.3 7.277 7.402 0.125 24 13 no 0.280 0 0
1 341 CYS QB 75 no 100.0 79.1 4.685 5.921 1.237 18 4 yes 0.997 0 1
1 342 PRO QB 31 no 100.0 90.4 6.181 6.839 0.658 24 11 no 0.471 0 0
1 342 PRO QD 364 no 100.0 92.3 0.227 0.247 0.019 7 5 no 0.198 0 0
1 342 PRO QG 215 no 100.0 74.5 2.182 2.929 0.747 11 7 yes 0.845 0 1
1 343 PHE QB 41 yes 100.0 15.9 0.421 2.639 2.218 23 9 yes 1.007 1 2
1 344 GLU QB 150 no 100.0 90.8 13.571 14.939 1.367 14 7 no 0.408 0 0
1 344 GLU QG 447 no 100.0 79.7 2.692 3.376 0.684 5 4 yes 0.504 0 1
1 345 CYS QB 334 no 100.0 59.9 3.232 5.392 2.160 8 6 yes 0.863 0 3
1 346 SER QB 579 no 100.0 100.0 1.198 1.198 0.000 1 0 no 0.000 0 0
1 347 PRO QB 333 no 100.0 0.0 0.000 0.367 0.367 8 6 no 0.083 0 0
1 347 PRO QG 560 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 348 ASP QB 312 no 100.0 10.1 0.037 0.364 0.327 8 4 yes 0.543 0 1
1 349 ASN QB 170 no 100.0 81.4 9.221 11.322 2.101 12 2 yes 0.827 0 4
1 350 PRO QB 551 yes 100.0 80.3 0.261 0.325 0.064 2 1 no 0.242 0 0
1 350 PRO QD 541 no 100.0 100.0 0.118 0.118 0.000 2 0 no 0.000 0 0
1 350 PRO QG 578 yes 100.0 26.0 0.226 0.871 0.645 1 0 yes 0.803 0 1
1 351 MET QB 550 no 100.0 100.0 0.004 0.004 0.000 2 1 no 0.242 0 0
1 352 PHE QB 577 no 100.0 100.0 0.082 0.082 0.000 1 0 no 0.000 0 0
1 354 PRO QB 42 yes 100.0 7.1 0.751 10.643 9.892 22 3 yes 1.438 4 10
1 354 PRO QD 576 no 100.0 88.1 2.069 2.348 0.279 1 0 yes 0.528 0 1
1 355 SER QB 300 no 100.0 47.7 2.598 5.449 2.850 8 3 yes 1.431 1 4
1 356 PRO QB 392 no 100.0 83.4 0.081 0.097 0.016 6 4 no 0.105 0 0
1 356 PRO QD 411 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 356 PRO QG 391 no 100.0 100.0 0.001 0.001 0.000 6 4 no 0.029 0 0
1 357 ASP QB 440 yes 100.0 70.4 1.431 2.033 0.602 5 3 yes 0.537 0 1
1 358 GLY QA 137 yes 100.0 36.8 2.265 6.154 3.889 14 2 yes 1.929 1 1
1 359 SER QB 269 yes 100.0 44.6 0.338 0.758 0.420 9 4 yes 0.583 0 1
1 360 PRO QB 484 no 100.0 100.0 2.086 2.086 0.000 4 2 no 0.000 0 0
1 361 PRO QB 324 no 100.0 97.2 7.175 7.378 0.204 8 5 no 0.450 0 0
1 361 PRO QD 390 no 100.0 0.0 0.000 0.000 0.000 6 4 yes 0.727 0 1
1 362 ASN QB 199 yes 100.0 92.6 1.056 1.139 0.084 12 9 no 0.289 0 0
1 362 ASN QD 410 no 100.0 85.8 3.117 3.634 0.517 6 6 no 0.499 0 0
1 363 CYS QB 332 no 100.0 93.0 6.119 6.578 0.459 8 6 no 0.499 0 0
1 364 SER QB 467 no 100.0 2.0 0.014 0.736 0.721 4 1 yes 0.745 0 1
1 365 PRO QB 380 no 100.0 96.7 5.952 6.156 0.204 6 3 no 0.450 0 0
1 367 MET QB 256 no 100.0 97.8 5.140 5.257 0.117 9 2 no 0.280 0 0
1 368 LEU QB 590 no 100.0 100.0 0.031 0.031 0.000 1 1 no 0.175 0 0
1 368 LEU QD 540 no 100.0 0.2 0.001 0.300 0.300 2 0 no 0.406 0 0
1 369 PRO QB 418 yes 100.0 100.0 0.168 0.168 0.000 5 0 no 0.000 0 0
1 369 PRO QD 524 no 100.0 68.3 3.884 5.687 1.803 3 2 yes 1.323 1 1
1 369 PRO QG 559 no 100.0 27.7 0.020 0.071 0.051 2 2 no 0.000 0 0
1 370 SER QB 539 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 371 PRO QB 534 no 100.0 91.9 0.214 0.233 0.019 3 3 no 0.138 0 0
1 371 PRO QD 558 no 100.0 13.1 0.003 0.022 0.019 2 2 no 0.138 0 0
1 371 PRO QG 538 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 372 SER QB 466 no 100.0 74.4 0.015 0.020 0.005 4 1 no 0.142 0 0
1 399 PRO QB 533 no 100.0 46.3 0.688 1.486 0.799 3 3 yes 0.659 0 1
1 399 PRO QD 557 no 100.0 94.5 1.637 1.732 0.095 2 2 no 0.218 0 0
1 400 GLN QB 589 no 100.0 41.8 2.166 5.179 3.013 1 1 yes 1.071 1 1
1 400 GLN QG 511 no 100.0 87.8 0.249 0.284 0.035 3 0 no 0.186 0 0
1 401 PRO QB 357 no 100.0 51.2 3.504 6.841 3.337 7 4 yes 1.736 1 2
1 401 PRO QD 439 yes 100.0 84.7 4.162 4.915 0.754 5 3 yes 0.839 0 1
1 401 PRO QG 438 no 100.0 100.0 0.050 0.050 0.000 5 3 no 0.217 0 0
1 402 SER QB 537 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 403 SER QB 520 no 100.0 100.0 0.207 0.207 0.000 3 1 no 0.000 0 0
1 404 GLN QB 226 no 100.0 26.5 9.400 35.423 26.023 10 2 yes 3.221 4 6
1 404 GLN QE 556 no 100.0 82.2 1.487 1.810 0.323 2 2 no 0.000 0 0
1 404 GLN QG 311 no 100.0 100.0 0.860 0.860 0.000 8 4 no 0.000 0 0
1 405 PRO QB 437 no 100.0 10.8 0.938 8.689 7.751 5 3 yes 2.664 1 2
1 405 PRO QD 100 no 100.0 89.8 0.201 0.224 0.023 17 13 no 0.151 0 0
1 405 PRO QG 389 no 100.0 100.0 0.080 0.080 0.000 6 4 no 0.000 0 0
1 406 SER QB 465 no 100.0 74.1 11.517 15.549 4.032 4 1 yes 2.007 1 1
1 407 GLU QB 107 no 100.0 29.9 29.618 99.061 69.443 16 6 yes 4.642 6 8
1 408 CYS QB 429 no 100.0 78.8 13.749 17.443 3.694 5 2 yes 1.234 1 2
1 410 ASP QB 180 yes 100.0 14.8 8.820 59.724 50.904 12 6 yes 4.214 7 8
1 411 VAL QG 73 no 100.0 60.6 8.497 14.034 5.536 18 2 yes 1.672 1 5
1 412 LEU QD 417 yes 100.0 99.0 7.189 7.262 0.073 5 0 no 0.219 0 0
1 413 GLU QG 464 no 100.0 100.0 0.177 0.177 0.000 4 1 no 0.000 0 0
1 414 LEU QB 224 yes 100.0 5.5 21.952 399.081 377.129 10 1 yes 10.040 10 10
1 415 CYS QB 555 no 100.0 74.9 8.502 11.344 2.842 2 2 yes 1.331 1 1
1 416 PRO QB 288 no 100.0 1.4 2.234 155.396 153.163 9 7 yes 6.097 9 9
1 416 PRO QD 376 yes 100.0 43.4 0.598 1.379 0.780 6 2 yes 0.843 0 1
1 416 PRO QG 483 no 100.0 100.0 0.056 0.056 0.000 4 2 no 0.000 0 0
1 418 ASP QB 291 no 100.0 65.0 6.034 9.284 3.250 8 1 yes 1.049 1 4
1 420 CYS QB 141 no 100.0 17.6 11.786 67.129 55.343 14 5 yes 3.156 9 10
1 421 PHE QB 220 no 100.0 35.1 0.636 1.814 1.178 11 9 yes 0.810 0 1
1 421 PHE QD 510 no 100.0 99.5 3.767 3.784 0.017 3 0 no 0.131 0 0
1 422 LEU QB 33 no 100.0 41.7 9.385 22.485 13.101 24 12 yes 1.971 4 8
1 422 LEU QD 118 no 100.0 63.0 4.990 7.917 2.928 15 0 yes 1.199 1 4
1 423 PRO QB 95 no 100.0 83.0 29.356 35.364 6.008 17 8 yes 2.262 1 4
1 423 PRO QD 194 yes 100.0 58.0 0.201 0.347 0.146 12 8 yes 0.960 0 1
1 423 PRO QG 252 yes 100.0 100.0 0.123 0.123 0.000 10 8 no 0.000 0 0
1 424 PHE QB 323 no 100.0 14.5 20.807 143.855 123.048 8 5 yes 4.930 5 6
1 424 PHE QD 536 yes 100.0 100.0 2.009 2.009 0.000 2 0 no 0.000 0 0
1 425 ASP QB 554 no 100.0 85.8 1.598 1.862 0.264 2 2 no 0.233 0 0
1 426 ASP QB 62 no 100.0 73.6 6.770 9.205 2.435 20 9 yes 0.833 0 2
1 427 SER QB 423 no 100.0 36.0 0.004 0.010 0.006 5 1 no 0.080 0 0
1 428 SER QB 588 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 429 ARG QB 32 no 100.0 89.2 12.005 13.458 1.453 24 12 yes 0.823 0 2
1 429 ARG QD 428 no 100.0 100.0 0.397 0.397 0.000 5 2 no 0.000 0 0
1 429 ARG QG 210 no 100.0 99.8 1.603 1.607 0.004 11 6 no 0.263 0 0
1 430 PRO QB 363 no 100.0 67.8 1.597 2.355 0.758 7 5 no 0.000 0 0
1 430 PRO QD 238 no 100.0 97.9 1.273 1.300 0.027 10 6 no 0.000 0 0
1 430 PRO QG 482 no 100.0 95.1 0.261 0.274 0.013 4 2 no 0.116 0 0
1 431 PRO QB 149 no 100.0 87.5 5.382 6.148 0.766 14 7 yes 0.847 0 1
1 431 PRO QD 162 no 100.0 84.3 0.509 0.604 0.095 13 8 no 0.308 0 0
1 431 PRO QG 310 no 100.0 84.4 0.153 0.182 0.028 8 4 no 0.168 0 0
1 432 ASP QB 106 no 100.0 80.7 2.176 2.697 0.521 16 6 no 0.479 0 0
1 433 CYS QB 346 no 100.0 94.2 3.777 4.008 0.231 7 2 yes 0.735 0 1
1 437 SER QB 575 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 438 VAL QG 27 no 100.0 45.7 4.172 9.132 4.960 24 5 yes 1.158 1 6
1 440 ARG QB 10 no 100.0 67.9 16.458 24.253 7.794 30 13 yes 1.781 3 6
1 440 ARG QD 94 yes 100.0 90.3 3.378 3.739 0.361 17 8 yes 0.574 0 1
1 440 ARG QG 79 no 100.0 86.0 0.369 0.429 0.060 18 8 no 0.178 0 0
1 441 PRO QB 322 no 100.0 76.2 5.862 7.696 1.834 8 5 yes 1.325 1 1
1 441 PRO QD 356 no 100.0 99.4 2.093 2.107 0.014 7 4 no 0.060 0 0
1 441 PRO QG 157 no 100.0 98.8 4.119 4.171 0.052 13 5 no 0.060 0 0
1 442 ASP QB 125 no 100.0 22.2 17.505 78.851 61.346 15 5 yes 5.310 4 5
1 443 CYS QB 8 no 100.0 60.1 8.491 14.117 5.626 32 12 yes 1.575 3 3
1 444 ASP QB 355 no 100.0 38.6 5.829 15.108 9.280 7 3 yes 2.107 2 3
1 446 LEU QB 235 no 100.0 58.6 28.389 48.487 20.097 10 5 yes 2.890 4 4
1 446 LEU QD 44 no 100.0 55.6 2.283 4.105 1.822 22 7 yes 0.824 0 3
1 447 SER QB 574 no 100.0 79.1 1.369 1.732 0.363 1 0 yes 0.602 0 1
1 451 ASP QB 454 yes 100.0 7.9 1.809 22.984 21.175 4 0 yes 2.563 4 4
1 454 CYS QB 121 no 100.0 7.2 22.029 306.922 284.893 15 3 yes 9.555 9 10
1 455 PRO QB 481 no 100.0 73.4 3.187 4.343 1.155 4 2 no 0.000 0 0
1 455 PRO QD 251 no 100.0 90.2 0.156 0.173 0.017 10 8 no 0.130 0 0
1 455 PRO QG 246 no 100.0 94.6 0.296 0.313 0.017 10 7 no 0.130 0 0
1 457 CYS QB 179 no 100.0 69.9 2.908 4.162 1.254 12 6 yes 1.794 2 2
1 458 CYS QB 202 yes 100.0 94.9 0.237 0.250 0.013 11 1 no 0.113 0 0
1 459 PRO QB 48 no 100.0 10.2 4.421 43.374 38.953 22 9 yes 5.205 6 8
1 459 PRO QD 284 no 100.0 58.8 0.149 0.254 0.105 9 6 no 0.000 0 0
1 459 PRO QG 250 no 100.0 92.6 0.786 0.848 0.062 10 8 no 0.360 0 0
1 461 GLN QB 354 yes 100.0 67.8 8.511 12.563 4.051 7 3 yes 1.069 2 3
1 461 GLN QG 453 yes 100.0 39.3 0.799 2.033 1.234 4 0 yes 1.085 1 1
1 462 CYS QB 480 no 100.0 91.8 2.594 2.825 0.231 4 2 no 0.391 0 0
1 464 PRO QB 331 no 100.0 0.1 0.001 0.491 0.490 8 6 no 0.248 0 0
1 464 PRO QD 479 no 100.0 100.0 0.053 0.053 0.000 4 2 no 0.000 0 0
1 464 PRO QG 388 no 100.0 100.0 0.413 0.413 0.000 6 4 no 0.000 0 0
1 465 ASP QB 309 no 100.0 56.0 0.619 1.106 0.487 8 4 yes 0.643 0 1
1 466 ASN QB 370 no 100.0 4.0 0.404 10.173 9.769 6 1 yes 2.771 2 3
1 466 ASN QD 452 no 100.0 49.9 0.835 1.674 0.840 4 0 yes 0.851 0 1
1 467 PRO QB 549 no 100.0 100.0 0.494 0.494 0.000 2 1 no 0.000 0 0
1 467 PRO QD 375 no 100.0 99.9 0.051 0.051 0.000 6 2 no 0.006 0 0
1 467 PRO QG 427 no 100.0 99.5 1.144 1.149 0.006 5 2 no 0.076 0 0
1 468 MET QB 548 no 100.0 100.0 0.465 0.465 0.000 2 1 no 0.000 0 0
1 468 MET QG 451 no 100.0 83.4 0.715 0.857 0.142 4 0 no 0.311 0 0
1 469 PHE QB 573 no 100.0 100.0 0.078 0.078 0.000 1 0 no 0.000 0 0
1 469 PHE QD 509 no 100.0 80.0 0.075 0.094 0.019 3 0 no 0.137 0 0
1 471 PRO QD 426 no 100.0 100.0 0.976 0.976 0.000 5 2 no 0.168 0 0
1 471 PRO QG 478 yes 100.0 64.3 0.145 0.225 0.080 4 2 no 0.224 0 0
1 472 SER QB 299 no 100.0 57.2 2.726 4.766 2.040 8 3 yes 0.836 0 2
1 473 PRO QB 446 no 100.0 93.6 6.039 6.454 0.415 5 4 no 0.141 0 0
1 473 PRO QD 249 no 100.0 85.0 0.112 0.132 0.020 10 8 no 0.141 0 0
1 473 PRO QG 237 no 100.0 100.0 0.425 0.425 0.000 10 6 no 0.000 0 0
1 474 ASP QB 436 yes 100.0 43.2 0.452 1.046 0.594 5 3 yes 0.629 0 1
1 475 GLY QA 102 no 100.0 86.4 2.266 2.622 0.357 16 2 no 0.467 0 0
1 476 SER QB 268 no 100.0 2.8 0.058 2.101 2.043 9 4 yes 1.106 1 2
1 477 PRO QD 477 no 100.0 100.0 0.065 0.065 0.000 4 2 no 0.000 0 0
1 477 PRO QG 476 no 100.0 100.0 0.056 0.056 0.000 4 2 no 0.000 0 0
1 478 PRO QB 379 no 100.0 99.6 4.932 4.953 0.021 6 3 no 0.144 0 0
1 478 PRO QD 236 no 100.0 72.1 0.287 0.397 0.111 10 6 no 0.333 0 0
1 478 PRO QG 475 no 100.0 4.8 0.009 0.194 0.185 4 2 no 0.430 0 0
1 481 SER QB 463 no 100.0 53.4 3.046 5.700 2.654 4 1 yes 1.233 1 1
1 482 PRO QB 435 no 100.0 99.7 6.838 6.859 0.021 5 3 no 0.144 0 0
1 482 PRO QD 474 no 100.0 100.0 0.055 0.055 0.000 4 2 no 0.000 0 0
1 482 PRO QG 473 no 100.0 100.0 0.112 0.112 0.000 4 2 no 0.000 0 0
1 484 MET QB 290 no 100.0 42.6 3.943 9.265 5.322 8 1 yes 1.679 1 4
1 484 MET QG 450 no 100.0 30.2 0.734 2.432 1.698 4 0 yes 1.255 1 1
1 486 PRO QB 449 no 100.0 81.0 0.041 0.050 0.010 4 0 no 0.098 0 0
1 486 PRO QD 387 no 100.0 99.0 0.245 0.248 0.002 6 4 no 0.050 0 0
1 486 PRO QG 386 no 100.0 99.3 0.356 0.359 0.002 6 4 no 0.050 0 0
1 487 SER QB 535 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 488 PRO QB 553 no 100.0 90.2 0.028 0.032 0.003 2 2 no 0.151 0 0
1 488 PRO QD 385 no 100.0 66.1 0.061 0.093 0.032 6 4 no 0.151 0 0
1 488 PRO QG 472 no 100.0 1.3 0.002 0.159 0.157 4 2 no 0.399 0 0
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