NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
598040 |
2n80   |
25829 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n80
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 343
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 2.3
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 1.2
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 12.614
_Stereo_assign_list.Total_e_high_states 351.316
_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 1 GLY QA 151 no 90.0 92.7 0.320 0.345 0.025 4 0 no 0.246 0 0
1 2 LEU QB 107 no 40.0 61.0 0.059 0.096 0.037 6 0 no 0.281 0 0
1 2 LEU QD 29 no 100.0 97.4 2.936 3.015 0.079 16 3 no 0.582 0 1
1 3 TYR QB 41 no 100.0 99.9 0.969 0.970 0.001 12 1 no 0.078 0 0
1 4 SER QB 184 no 30.0 100.0 0.159 0.159 0.000 3 0 no 0.000 0 0
1 5 SER QB 124 no 100.0 98.6 0.603 0.611 0.009 5 1 no 0.273 0 0
1 6 LEU QB 48 no 100.0 98.7 1.787 1.812 0.024 12 9 no 0.175 0 0
1 6 LEU QD 14 no 100.0 97.9 1.790 1.829 0.039 22 15 no 0.316 0 0
1 7 PRO QB 97 no 100.0 80.6 0.065 0.081 0.016 7 4 no 0.316 0 0
1 7 PRO QD 46 no 100.0 0.0 0.000 0.000 0.000 12 7 no 0.000 0 0
1 7 PRO QG 94 no 100.0 91.9 3.613 3.932 0.319 7 3 no 0.604 0 4
1 8 PRO QB 262 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 PRO QD 265 no 100.0 100.0 0.313 0.313 0.000 2 1 no 0.000 0 0
1 8 PRO QG 122 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 10 LYS QB 66 no 100.0 100.0 0.022 0.022 0.000 9 5 no 0.000 0 0
1 10 LYS QD 188 no 100.0 98.0 3.352 3.419 0.067 3 1 no 0.482 0 0
1 10 LYS QG 98 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 11 ARG QB 150 no 100.0 0.0 0.000 0.068 0.068 4 0 no 0.290 0 0
1 11 ARG QD 123 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 11 ARG QG 96 no 10.0 100.0 0.007 0.007 0.000 7 4 no 0.000 0 0
1 12 GLU QB 121 no 100.0 95.8 0.477 0.498 0.021 5 0 no 0.223 0 0
1 12 GLU QG 338 no 30.0 100.0 0.039 0.039 0.000 1 0 no 0.000 0 0
1 13 GLU QB 93 no 60.0 91.6 0.763 0.833 0.070 7 3 no 0.482 0 0
1 13 GLU QG 111 no 100.0 0.0 0.000 0.054 0.054 6 2 no 0.325 0 0
1 14 VAL QG 23 no 100.0 79.4 1.153 1.453 0.300 18 7 no 0.089 0 0
1 15 GLU QB 54 no 100.0 97.1 1.418 1.461 0.043 11 5 no 0.202 0 0
1 15 GLU QG 86 yes 90.0 76.7 0.299 0.390 0.091 8 6 no 0.393 0 0
1 16 LYS QB 65 no 100.0 98.2 1.714 1.745 0.031 9 5 no 0.211 0 0
1 16 LYS QE 343 no 60.0 83.4 1.435 1.720 0.286 1 1 no 0.777 0 1
1 16 LYS QG 261 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LEU QB 35 no 100.0 83.5 3.243 3.883 0.640 14 9 yes 1.112 1 8
1 17 LEU QD 9 no 100.0 88.9 4.297 4.836 0.538 27 12 no 0.591 0 1
1 18 LEU QB 57 no 100.0 100.0 0.016 0.016 0.000 10 5 no 0.000 0 0
1 18 LEU QD 43 no 100.0 99.1 12.230 12.344 0.114 12 3 no 0.369 0 0
1 19 ASN QB 44 no 90.0 100.0 1.317 1.317 0.000 12 4 no 0.000 0 0
1 19 ASN QD 342 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 20 GLY QA 149 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 SER QB 81 no 50.0 100.0 0.023 0.023 0.000 8 3 no 0.000 0 0
1 23 GLY QA 120 no 90.0 88.2 0.001 0.001 0.000 5 0 no 0.087 0 0
1 24 ASP QB 85 no 90.0 100.0 0.158 0.158 0.000 8 4 no 0.000 0 0
1 27 ARG QB 95 no 100.0 100.0 0.035 0.035 0.000 7 4 no 0.268 0 0
1 27 ARG QD 80 no 100.0 100.0 1.103 1.103 0.000 8 3 no 0.018 0 0
1 27 ARG QG 79 no 100.0 99.3 1.711 1.723 0.011 8 3 no 0.337 0 0
1 28 HIS QB 49 no 100.0 99.9 0.394 0.394 0.000 11 0 no 0.050 0 0
1 29 LEU QB 37 no 60.0 17.1 0.034 0.197 0.163 13 2 no 0.645 0 1
1 29 LEU QD 2 no 100.0 99.5 9.824 9.878 0.054 40 17 no 0.505 0 1
1 31 GLY QA 40 no 100.0 92.7 0.001 0.001 0.000 12 0 no 0.036 0 0
1 32 GLU QB 50 no 100.0 96.5 4.126 4.276 0.150 11 3 no 0.645 0 1
1 32 GLU QG 75 no 100.0 99.9 1.191 1.192 0.001 8 1 no 0.122 0 0
1 33 LEU QB 21 no 100.0 100.0 1.306 1.306 0.000 18 5 no 0.000 0 0
1 33 LEU QD 1 no 100.0 99.9 7.187 7.195 0.008 50 17 no 0.174 0 0
1 34 GLY QA 148 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 TYR QB 18 no 80.0 38.9 0.043 0.109 0.067 19 5 no 0.441 0 0
1 36 GLN QB 74 no 100.0 98.5 0.268 0.272 0.004 8 1 no 0.204 0 0
1 36 GLN QE 341 no 100.0 98.9 0.158 0.160 0.002 1 1 no 0.109 0 0
1 36 GLN QG 152 no 100.0 83.0 0.226 0.272 0.046 4 1 no 0.365 0 0
1 37 PRO QB 183 no 100.0 100.0 0.015 0.015 0.000 3 0 no 0.174 0 0
1 37 PRO QD 264 no 100.0 100.0 0.116 0.116 0.000 2 1 no 0.000 0 0
1 37 PRO QG 260 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLU QB 187 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 38 GLU QG 182 no 80.0 92.5 0.042 0.046 0.003 3 0 no 0.515 0 1
1 39 HIS QB 61 no 10.0 100.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 40 ILE QG 17 no 20.0 73.2 0.108 0.148 0.040 20 4 no 0.394 0 0
1 41 ASP QB 73 no 100.0 99.1 3.784 3.820 0.036 8 1 no 0.310 0 0
1 42 SER QB 119 no 70.0 100.0 0.032 0.032 0.000 5 0 no 0.000 0 0
1 43 PHE QB 106 no 100.0 100.0 0.017 0.017 0.000 6 0 no 0.000 0 0
1 45 HIS QB 181 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 46 GLU QB 60 no 100.0 84.0 1.442 1.716 0.274 9 0 yes 0.600 0 6
1 46 GLU QG 147 no 100.0 100.0 0.026 0.026 0.000 4 0 no 0.316 0 0
1 48 CYS QB 78 no 100.0 97.1 1.269 1.306 0.038 8 2 no 0.233 0 0
1 49 PRO QB 63 no 100.0 99.6 1.464 1.470 0.005 9 2 no 0.177 0 0
1 49 PRO QD 190 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 49 PRO QG 110 no 100.0 0.0 0.000 0.033 0.033 6 1 no 0.253 0 0
1 50 VAL QG 5 no 100.0 99.5 4.784 4.806 0.022 32 17 no 0.388 0 0
1 51 ARG QB 126 no 50.0 98.0 0.566 0.578 0.012 5 2 no 0.195 0 0
1 51 ARG QD 340 no 40.0 100.0 0.072 0.072 0.000 1 1 no 0.000 0 0
1 51 ARG QG 259 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LEU QB 109 no 100.0 100.0 0.057 0.057 0.000 6 1 no 0.277 0 0
1 53 LEU QD 7 no 100.0 98.8 10.272 10.395 0.122 29 7 no 0.427 0 0
1 54 LEU QB 91 no 100.0 100.0 0.041 0.041 0.000 7 1 no 0.000 0 0
1 54 LEU QD 24 no 100.0 99.8 5.185 5.194 0.009 18 8 no 0.139 0 0
1 56 SER QB 105 no 100.0 100.0 1.831 1.831 0.000 6 0 no 0.000 0 0
1 57 TRP QB 72 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.047 0 0
1 60 GLN QB 28 no 90.0 55.5 0.017 0.030 0.013 16 2 no 0.203 0 0
1 60 GLN QE 71 no 100.0 61.5 0.123 0.201 0.077 8 1 no 0.499 0 0
1 60 GLN QG 70 yes 100.0 100.0 0.285 0.285 0.000 8 1 no 0.000 0 0
1 61 ASP QB 77 no 100.0 88.4 3.597 4.068 0.471 8 2 yes 0.731 0 11
1 62 SER QB 258 no 30.0 100.0 0.011 0.011 0.000 2 0 no 0.000 0 0
1 65 LEU QB 87 no 70.0 43.0 0.009 0.021 0.012 7 0 no 0.229 0 0
1 65 LEU QD 31 no 40.0 99.6 1.305 1.310 0.005 16 7 no 0.224 0 0
1 66 ASP QB 146 no 40.0 84.1 0.183 0.218 0.035 4 0 no 0.319 0 0
1 68 LEU QB 34 yes 100.0 48.4 0.185 0.382 0.197 14 3 no 0.535 0 1
1 68 LEU QD 10 no 100.0 99.7 2.948 2.956 0.009 25 10 no 0.224 0 0
1 69 LEU QB 125 no 100.0 100.0 0.082 0.082 0.000 5 2 no 0.000 0 0
1 69 LEU QD 45 no 100.0 99.8 10.049 10.069 0.020 12 5 no 0.252 0 0
1 72 LEU QB 53 no 100.0 49.3 0.020 0.041 0.021 11 4 no 0.162 0 0
1 72 LEU QD 30 no 100.0 100.0 0.300 0.300 0.000 16 6 no 0.000 0 0
1 73 ARG QB 337 no 80.0 99.9 0.894 0.896 0.001 1 0 no 0.110 0 0
1 73 ARG QD 336 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.128 0 0
1 73 ARG QG 155 no 90.0 92.6 0.479 0.517 0.038 4 3 no 0.450 0 0
1 74 ARG QB 90 no 100.0 100.0 0.057 0.057 0.000 7 1 no 0.000 0 0
1 74 ARG QD 263 no 100.0 97.5 1.483 1.521 0.038 2 1 no 0.450 0 0
1 74 ARG QG 257 no 100.0 100.0 0.117 0.117 0.000 2 0 no 0.000 0 0
1 75 ILE QG 76 yes 100.0 100.0 0.319 0.319 0.000 8 2 no 0.000 0 0
1 76 GLN QB 256 no 100.0 99.4 0.441 0.444 0.003 2 0 no 0.081 0 0
1 76 GLN QG 255 no 100.0 100.0 1.401 1.401 0.000 2 0 no 0.000 0 0
1 77 ARG QB 108 no 90.0 52.4 0.049 0.093 0.044 6 1 no 0.355 0 0
1 77 ARG QD 180 no 20.0 76.7 0.451 0.588 0.137 3 0 no 0.455 0 0
1 77 ARG QG 64 no 90.0 99.9 0.891 0.892 0.001 9 3 no 0.114 0 0
1 79 ASP QB 62 no 100.0 99.9 6.490 6.500 0.010 9 2 no 0.158 0 0
1 80 LEU QB 39 no 100.0 96.7 3.903 4.037 0.133 13 7 no 0.591 0 1
1 80 LEU QD 20 no 100.0 99.5 16.106 16.191 0.084 19 10 no 0.456 0 0
1 81 VAL QG 12 no 100.0 100.0 0.423 0.423 0.000 23 12 no 0.024 0 0
1 82 GLU QB 179 no 100.0 98.7 1.308 1.326 0.018 3 0 no 0.300 0 0
1 82 GLU QG 254 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 SER QB 52 no 100.0 97.0 2.051 2.114 0.063 11 4 no 0.456 0 0
1 84 LEU QB 38 no 100.0 90.9 2.148 2.363 0.216 13 5 no 0.616 0 1
1 84 LEU QD 25 no 100.0 96.6 14.223 14.717 0.494 18 9 no 0.580 0 3
1 85 CYS QB 178 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 86 SER QB 177 no 90.0 85.7 0.113 0.132 0.019 3 0 no 0.435 0 0
1 87 GLU QB 154 no 40.0 88.1 0.093 0.106 0.013 4 2 no 0.249 0 0
1 87 GLU QG 127 no 100.0 0.0 0.000 0.191 0.191 5 4 no 0.513 0 4
1 88 SER QB 186 no 100.0 97.9 1.703 1.739 0.036 3 1 no 0.275 0 0
1 92 SER QB 253 no 50.0 94.0 0.814 0.866 0.052 2 0 no 0.602 0 1
2 2 GLN QB 252 no 40.0 81.2 0.038 0.047 0.009 2 0 no 0.216 0 0
2 3 LYS QB 251 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 3 LYS QG 335 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 4 SER QB 176 no 100.0 79.7 0.221 0.278 0.056 3 0 no 0.453 0 0
2 5 ILE QG 334 no 10.0 94.0 0.028 0.030 0.002 1 0 no 0.104 0 0
2 6 GLN QB 333 no 40.0 80.9 0.009 0.011 0.002 1 0 no 0.102 0 0
2 7 GLU QB 250 no 80.0 95.7 1.947 2.035 0.088 2 0 no 0.864 0 1
2 8 ILE QG 332 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 9 GLN QB 331 no 30.0 92.1 0.431 0.468 0.037 1 0 no 0.448 0 0
2 9 GLN QG 330 no 20.0 71.8 0.020 0.028 0.008 1 0 no 0.282 0 0
2 10 GLU QB 329 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 10 GLU QG 249 no 40.0 79.7 0.335 0.420 0.085 2 0 no 0.518 0 1
2 11 LEU QB 328 no 70.0 99.2 0.055 0.056 0.000 1 0 no 0.060 0 0
2 11 LEU QD 118 no 60.0 85.6 0.493 0.576 0.083 5 0 no 0.637 0 2
2 12 ASP QB 327 no 100.0 100.0 0.231 0.231 0.000 1 0 no 0.000 0 0
2 13 LYS QB 326 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 13 LYS QD 325 no 50.0 100.0 0.372 0.372 0.000 1 0 no 0.037 0 0
2 13 LYS QG 324 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.111 0 0
2 15 ASP QB 175 no 60.0 66.0 0.060 0.091 0.031 3 0 no 0.363 0 0
2 16 GLU QB 323 no 50.0 100.0 0.303 0.303 0.000 1 0 no 0.000 0 0
2 16 GLU QG 322 no 100.0 100.0 0.003 0.003 0.000 1 0 no 0.137 0 0
2 17 SER QB 174 no 90.0 97.6 2.277 2.334 0.056 3 0 no 0.395 0 0
2 18 LEU QB 321 no 70.0 99.7 0.811 0.813 0.003 1 0 no 0.161 0 0
2 18 LEU QD 248 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 19 ARG QB 320 no 80.0 83.2 0.173 0.209 0.035 1 0 no 0.541 0 1
2 19 ARG QD 247 no 90.0 97.7 0.578 0.592 0.014 2 0 no 0.349 0 0
2 19 ARG QG 319 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 20 LYS QB 318 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 20 LYS QG 317 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 21 TYR QB 246 no 100.0 95.7 0.136 0.142 0.006 2 0 no 0.211 0 0
2 22 LYS QB 245 no 90.0 66.5 0.020 0.030 0.010 2 0 no 0.308 0 0
2 23 GLU QB 316 no 100.0 100.0 0.009 0.009 0.000 1 0 no 0.148 0 0
2 23 GLU QG 244 no 100.0 94.2 1.272 1.350 0.078 2 0 no 0.471 0 0
2 25 LEU QD 243 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 26 LEU QB 173 no 30.0 82.4 0.023 0.028 0.005 3 0 no 0.162 0 0
2 26 LEU QD 242 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 27 GLY QA 241 no 50.0 83.0 0.014 0.016 0.003 2 0 no 0.111 0 0
2 28 ARG QB 315 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 28 ARG QD 314 no 30.0 100.0 0.122 0.122 0.000 1 0 no 0.000 0 0
2 28 ARG QG 313 no 10.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 29 VAL QG 172 no 30.0 100.0 0.094 0.094 0.000 3 0 no 0.000 0 0
2 31 VAL QG 104 no 80.0 98.7 2.049 2.076 0.027 6 0 no 0.441 0 0
2 32 SER QB 240 no 90.0 47.2 0.023 0.050 0.026 2 0 no 0.449 0 0
2 34 ASP QB 239 no 60.0 99.7 0.039 0.039 0.000 2 0 no 0.027 0 0
2 35 PRO QB 238 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 35 PRO QD 237 no 100.0 100.0 0.477 0.477 0.000 2 0 no 0.000 0 0
2 35 PRO QG 312 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 36 ASN QB 311 no 100.0 99.1 0.305 0.307 0.003 1 0 no 0.132 0 0
2 36 ASN QD 310 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.063 0 0
2 37 VAL QG 145 no 80.0 100.0 2.527 2.527 0.000 4 0 no 0.000 0 0
2 38 PRO QB 144 no 100.0 100.0 0.012 0.012 0.000 4 0 no 0.000 0 0
2 38 PRO QD 236 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 38 PRO QG 309 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 39 ASN QB 235 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 39 ASN QD 47 no 100.0 33.3 0.043 0.128 0.086 12 9 no 0.518 0 2
2 40 VAL QG 8 no 100.0 95.1 3.385 3.559 0.174 27 7 no 0.426 0 0
2 41 VAL QG 36 no 100.0 98.6 12.374 12.546 0.172 13 0 no 0.492 0 0
2 42 VAL QG 16 yes 100.0 75.9 0.523 0.688 0.166 21 4 no 0.418 0 0
2 45 LEU QB 308 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 45 LEU QD 15 no 100.0 100.0 10.984 10.986 0.002 21 3 no 0.125 0 0
2 47 LEU QB 153 no 100.0 0.0 0.000 0.003 0.003 4 2 no 0.159 0 0
2 47 LEU QD 27 no 100.0 99.9 3.729 3.734 0.005 16 0 no 0.186 0 0
2 48 VAL QG 55 no 100.0 97.5 8.937 9.166 0.229 10 0 no 0.429 0 0
2 49 CYS QB 307 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 50 SER QB 171 no 100.0 0.0 0.000 0.018 0.018 3 0 no 0.184 0 0
2 51 SER QB 103 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 53 PRO QB 306 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 53 PRO QG 305 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 54 GLY QA 234 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 56 LEU QB 304 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 56 LEU QD 67 no 100.0 99.9 16.175 16.186 0.011 9 6 no 0.261 0 0
2 57 GLU QG 112 no 100.0 0.0 0.000 0.167 0.167 6 4 no 0.516 0 1
2 58 LEU QD 6 no 100.0 91.9 6.636 7.224 0.588 31 13 no 0.716 0 1
2 59 ASP QB 233 no 60.0 95.9 0.019 0.019 0.001 2 0 no 0.050 0 0
2 60 LEU QD 26 no 100.0 98.6 7.122 7.223 0.101 18 10 no 0.577 0 1
2 62 GLY QA 143 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 63 ASP QB 303 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 64 LEU QB 232 no 100.0 100.0 0.041 0.041 0.000 2 0 no 0.000 0 0
2 64 LEU QD 32 no 100.0 100.0 5.368 5.371 0.002 15 3 no 0.078 0 0
2 65 GLU QB 302 no 100.0 99.9 0.075 0.075 0.000 1 0 no 0.449 0 0
2 66 SER QB 231 no 40.0 99.9 0.016 0.016 0.000 2 0 no 0.015 0 0
2 67 PHE QB 102 no 100.0 100.0 0.126 0.126 0.000 6 0 no 0.000 0 0
2 68 LYS QB 230 no 100.0 0.0 0.000 0.046 0.046 2 0 no 0.249 0 0
2 68 LYS QD 301 no 90.0 95.7 0.686 0.717 0.031 1 0 no 0.378 0 0
2 68 LYS QE 300 no 10.0 100.0 0.015 0.015 0.000 1 0 no 0.005 0 0
2 69 LYS QB 142 no 100.0 0.0 0.000 0.063 0.063 4 0 no 0.456 0 0
2 69 LYS QG 299 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 70 GLN QG 58 no 100.0 88.4 3.992 4.517 0.525 10 8 no 0.604 0 8
2 71 SER QB 56 no 100.0 0.0 0.000 0.160 0.160 10 4 no 0.835 0 2
2 72 PHE QB 156 no 10.0 100.0 0.002 0.002 0.000 4 4 no 0.000 0 0
2 73 VAL QG 101 no 100.0 99.7 4.849 4.862 0.013 6 0 no 0.212 0 0
2 74 LEU QB 298 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 74 LEU QD 19 no 100.0 91.8 4.107 4.475 0.368 19 6 no 0.429 0 0
2 75 LYS QB 269 no 100.0 0.0 0.000 0.012 0.012 2 2 no 0.000 0 0
2 75 LYS QD 297 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.015 0 0
2 75 LYS QG 296 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 76 GLU QG 295 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 77 GLY QA 117 no 100.0 0.0 0.000 0.213 0.213 5 0 no 0.685 0 3
2 78 VAL QG 13 yes 100.0 25.5 0.103 0.404 0.301 22 4 yes 0.892 0 5
2 79 GLU QB 294 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 79 GLU QG 293 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 80 TYR QB 268 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 81 ARG QD 267 no 100.0 0.0 0.000 0.071 0.071 2 2 no 0.575 0 1
2 81 ARG QG 292 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 83 LYS QB 170 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 83 LYS QD 291 no 90.0 95.2 0.407 0.427 0.020 1 0 no 0.451 0 0
2 84 ILE QG 290 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 85 SER QB 229 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 86 PHE QB 169 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 86 PHE QE 339 no 80.0 92.1 1.139 1.236 0.097 1 1 no 0.748 0 2
2 87 ARG QB 141 no 40.0 100.0 0.008 0.008 0.000 4 0 no 0.000 0 0
2 87 ARG QG 228 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 88 VAL QG 4 no 100.0 98.4 12.042 12.235 0.193 33 8 no 0.748 0 2
2 89 ASN QB 168 no 100.0 0.0 0.000 0.031 0.031 3 0 no 0.214 0 0
2 90 ARG QB 227 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 91 GLU QB 167 no 80.0 90.4 0.258 0.285 0.027 3 0 no 0.297 0 0
2 91 GLU QG 289 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 93 VAL QG 11 no 100.0 94.2 3.064 3.251 0.188 24 7 no 0.559 0 1
2 94 SER QB 116 no 100.0 0.0 0.000 0.003 0.003 5 0 no 0.159 0 0
2 95 GLY QA 84 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 96 MET QB 185 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
2 96 MET QG 288 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 97 LYS QB 226 no 60.0 96.8 0.448 0.463 0.015 2 0 no 0.387 0 0
2 97 LYS QG 140 no 100.0 100.0 0.035 0.035 0.000 4 0 no 0.412 0 0
2 98 TYR QB 266 yes 90.0 72.9 0.117 0.161 0.044 2 2 no 0.462 0 0
2 98 TYR QD 287 no 100.0 100.0 11.340 11.340 0.000 1 0 no 0.045 0 0
2 99 ILE QG 139 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.098 0 0
2 100 GLN QB 138 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 100 GLN QE 115 no 20.0 24.2 0.046 0.190 0.144 5 0 no 0.681 0 1
2 100 GLN QG 225 no 0.0 0.0 0.000 0.066 0.066 2 0 no 0.391 0 0
2 101 HIS QB 224 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 103 TYR QB 223 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 104 ARG QB 222 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 104 ARG QD 137 no 100.0 0.0 0.000 0.018 0.018 4 0 no 0.305 0 0
2 104 ARG QG 286 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 105 LYS QB 285 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 105 LYS QG 284 no 60.0 100.0 0.067 0.067 0.000 1 0 no 0.000 0 0
2 106 GLY QA 136 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 107 VAL QG 166 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 108 LYS QB 221 no 70.0 100.0 0.033 0.033 0.000 2 0 no 0.000 0 0
2 109 ILE QG 220 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 110 ASP QB 165 no 90.0 100.0 0.138 0.138 0.000 3 0 no 0.000 0 0
2 111 LYS QG 283 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 113 ASP QB 164 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 114 TYR QB 89 no 10.0 100.0 0.005 0.005 0.000 7 1 no 0.000 0 0
2 115 MET QB 135 no 50.0 42.1 0.010 0.023 0.013 4 0 no 0.254 0 0
2 115 MET QG 163 no 90.0 94.1 0.562 0.597 0.035 3 0 no 0.439 0 0
2 116 VAL QG 3 no 100.0 91.0 2.510 2.757 0.247 37 4 no 0.462 0 0
2 117 GLY QA 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 118 SER QB 219 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 119 TYR QB 83 no 100.0 100.0 0.061 0.061 0.000 8 4 no 0.000 0 0
2 120 GLY QA 218 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 121 PRO QB 217 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 122 ARG QB 282 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 122 ARG QG 281 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 124 GLU QG 162 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 125 GLU QG 280 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 126 TYR QB 161 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 127 GLU QB 216 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 127 GLU QG 279 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 128 PHE QB 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 129 LEU QB 215 no 30.0 68.9 0.076 0.110 0.034 2 0 no 0.459 0 0
2 129 LEU QD 42 no 100.0 96.6 3.029 3.136 0.107 12 2 no 0.575 0 1
2 131 PRO QB 278 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 131 PRO QD 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 131 PRO QG 277 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 132 VAL QG 214 no 100.0 99.7 1.188 1.191 0.003 2 0 no 0.176 0 0
2 133 GLU QB 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 133 GLU QG 213 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 134 GLU QB 212 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
2 134 GLU QG 276 no 100.0 100.0 0.143 0.143 0.000 1 0 no 0.000 0 0
2 136 PRO QB 211 no 90.0 100.0 0.014 0.014 0.000 2 0 no 0.000 0 0
2 136 PRO QD 100 no 50.0 100.0 0.109 0.109 0.000 6 0 no 0.000 0 0
2 136 PRO QG 210 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 137 LYS QB 209 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 137 LYS QD 275 no 20.0 100.0 0.003 0.003 0.000 1 0 no 0.000 0 0
2 137 LYS QG 208 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 138 GLY QA 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 139 MET QB 207 yes 100.0 100.0 0.249 0.249 0.000 2 0 no 0.000 0 0
2 139 MET QG 189 no 100.0 99.4 1.249 1.257 0.008 3 2 no 0.158 0 0
2 140 LEU QD 59 no 40.0 51.3 0.138 0.270 0.132 9 0 no 0.414 0 0
2 142 ARG QB 206 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.282 0 0
2 142 ARG QD 129 no 100.0 100.0 0.423 0.423 0.000 4 0 no 0.000 0 0
2 143 GLY QA 160 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 144 SER QB 51 no 30.0 24.8 0.051 0.207 0.156 11 4 no 0.571 0 1
2 145 TYR QB 88 no 100.0 100.0 0.343 0.343 0.000 7 1 no 0.000 0 0
2 146 SER QB 205 no 50.0 100.0 0.015 0.015 0.000 2 0 no 0.000 0 0
2 147 ILE QG 69 no 100.0 100.0 0.027 0.027 0.000 8 0 no 0.242 0 0
2 148 LYS QB 274 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 149 SER QB 128 no 100.0 0.0 0.000 0.161 0.161 4 0 no 0.622 0 4
2 150 ARG QB 204 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 150 ARG QG 203 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 151 PHE QB 202 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 153 ASP QB 114 no 100.0 0.0 0.000 0.001 0.001 5 0 no 0.075 0 0
2 154 ASP QB 82 no 50.0 61.6 0.090 0.146 0.056 8 4 no 0.384 0 0
2 155 ASP QB 201 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 158 ASP QB 159 no 60.0 100.0 0.018 0.018 0.000 3 0 no 0.000 0 0
2 159 HIS QB 200 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 160 LEU QB 273 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 160 LEU QD 33 no 100.0 100.0 5.381 5.381 0.000 15 5 no 0.050 0 0
2 161 SER QB 199 no 100.0 100.0 0.326 0.326 0.000 2 0 no 0.000 0 0
2 162 TRP QB 158 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 163 GLU QB 198 no 60.0 79.7 0.080 0.101 0.020 2 0 no 0.395 0 0
2 163 GLU QG 197 no 60.0 99.8 0.199 0.199 0.000 2 0 no 0.059 0 0
2 165 ASN QB 68 no 100.0 0.0 0.000 0.020 0.020 9 8 no 0.212 0 0
2 166 LEU QB 196 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 166 LEU QD 22 no 100.0 97.8 4.370 4.466 0.096 18 7 no 0.429 0 0
2 168 ILE QG 99 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 169 LYS QB 92 no 90.0 99.0 2.715 2.742 0.026 7 2 no 0.229 0 0
2 169 LYS QG 157 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 170 LYS QB 272 no 80.0 99.6 0.154 0.154 0.001 1 0 no 0.049 0 0
2 170 LYS QD 271 no 90.0 99.4 0.762 0.767 0.005 1 0 no 0.215 0 0
2 170 LYS QG 195 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 171 ASP QB 113 no 100.0 100.0 1.709 1.709 0.000 5 0 no 0.000 0 0
2 172 TRP QB 194 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 173 LYS QB 193 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 173 LYS QD 192 no 50.0 94.7 0.253 0.267 0.014 2 0 no 0.297 0 0
2 173 LYS QG 191 no 10.0 100.0 0.011 0.011 0.000 2 0 no 0.000 0 0
2 174 ASP QB 270 no 50.0 98.5 0.092 0.093 0.001 1 0 no 0.118 0 0
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