NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
623269 |
6ba6   |
30353 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6ba6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 347
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 1.2
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 1.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 41.339
_Stereo_assign_list.Total_e_high_states 968.271
_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 8 MET QG 345 no 90.0 96.8 0.449 0.464 0.015 1 0 no 0.462 0 0
1 9 VAL QG 212 no 100.0 98.7 7.771 7.877 0.106 5 1 no 0.679 0 1
1 11 LEU QB 55 no 100.0 91.8 0.524 0.571 0.047 11 4 no 0.569 0 1
1 11 LEU QD 9 no 100.0 99.2 23.490 23.686 0.195 20 7 no 0.510 0 1
1 12 SER QB 17 no 100.0 93.8 5.298 5.650 0.352 17 7 no 0.539 0 1
1 13 LEU QB 287 no 40.0 80.0 0.069 0.086 0.017 3 0 no 0.223 0 0
1 13 LEU QD 38 no 100.0 94.3 3.686 3.911 0.225 12 4 no 0.475 0 0
1 14 LYS QB 344 no 100.0 100.0 0.009 0.009 0.000 1 0 no 0.134 0 0
1 14 LYS QD 295 no 100.0 92.8 1.245 1.342 0.097 3 1 no 0.439 0 0
1 14 LYS QE 224 no 100.0 93.2 1.961 2.104 0.143 5 4 no 0.492 0 0
1 14 LYS QG 173 no 100.0 93.0 1.728 1.858 0.130 6 2 no 0.359 0 0
1 15 ILE QG 286 no 75.0 93.2 0.349 0.375 0.025 3 0 no 0.350 0 0
1 16 SER QB 31 no 100.0 98.3 15.154 15.410 0.257 13 4 no 0.484 0 0
1 17 ILE QG 294 no 100.0 91.4 1.875 2.052 0.177 3 1 no 0.719 0 3
1 18 GLY QA 115 no 90.0 92.7 0.000 0.000 0.000 7 0 no 0.071 0 0
1 19 ASN QB 343 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 19 ASN QD 41 no 100.0 82.4 3.572 4.336 0.764 12 9 no 0.811 0 20
1 20 VAL QG 300 no 100.0 95.0 4.272 4.497 0.225 3 2 no 0.710 0 2
1 21 VAL QG 131 no 100.0 98.7 13.765 13.942 0.177 7 6 no 0.492 0 0
1 22 LYS QB 285 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 22 LYS QD 347 no 75.0 92.7 0.457 0.493 0.036 1 1 no 0.710 0 1
1 22 LYS QE 329 no 75.0 99.7 0.649 0.651 0.002 2 1 no 0.124 0 0
1 22 LYS QG 293 no 80.0 92.1 0.756 0.820 0.064 3 1 no 0.489 0 0
1 24 MET QB 284 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 24 MET QG 324 no 80.0 25.4 0.001 0.003 0.002 2 0 no 0.165 0 0
1 25 GLN QB 200 no 100.0 90.2 0.660 0.732 0.071 5 0 no 0.331 0 0
1 25 GLN QE 129 no 100.0 93.3 1.326 1.422 0.096 7 2 no 0.329 0 0
1 25 GLN QG 86 no 100.0 97.5 5.731 5.881 0.150 9 2 no 0.539 0 1
1 26 PHE QB 57 no 100.0 87.1 1.324 1.520 0.196 11 5 no 0.800 0 1
1 27 GLU QB 123 no 100.0 98.8 1.580 1.599 0.019 7 1 no 0.159 0 0
1 27 GLU QG 323 no 100.0 100.0 0.935 0.935 0.000 2 0 no 0.091 0 0
1 28 PRO QB 172 no 100.0 95.7 0.422 0.441 0.019 6 2 no 0.212 0 0
1 28 PRO QD 211 no 100.0 93.1 1.153 1.239 0.086 5 1 no 0.474 0 0
1 28 PRO QG 50 no 100.0 86.1 3.024 3.511 0.487 11 2 yes 1.200 1 1
1 29 SER QB 157 no 0.0 0.0 0.000 0.020 0.020 6 0 no 0.188 0 0
1 31 MET QB 199 no 85.0 27.0 0.053 0.196 0.143 5 0 no 0.451 0 0
1 31 MET QG 59 no 100.0 34.3 0.056 0.162 0.107 10 0 no 0.320 0 0
1 32 VAL QG 13 no 100.0 98.4 8.406 8.538 0.132 18 4 no 0.319 0 0
1 33 TYR QB 79 no 100.0 98.6 1.650 1.673 0.023 9 0 no 0.272 0 0
1 34 ASP QB 198 no 100.0 82.5 0.859 1.041 0.182 5 0 no 0.496 0 0
1 36 CYS QB 283 no 70.0 58.7 0.141 0.240 0.099 3 0 no 0.543 0 2
1 37 ARG QB 282 no 30.0 83.5 0.087 0.105 0.017 3 0 no 0.258 0 0
1 37 ARG QD 281 no 100.0 96.3 1.845 1.916 0.071 3 0 no 0.351 0 0
1 37 ARG QG 156 no 60.0 64.0 0.465 0.727 0.262 6 0 no 0.473 0 0
1 38 MET QB 197 no 100.0 99.1 3.553 3.584 0.031 5 0 no 0.327 0 0
1 38 MET QG 155 no 100.0 98.7 2.529 2.563 0.034 6 0 no 0.285 0 0
1 39 ILE QG 196 no 65.0 98.4 0.532 0.540 0.009 5 0 no 0.241 0 0
1 40 ARG QD 210 no 95.0 90.6 1.461 1.612 0.151 5 1 no 0.652 0 2
1 40 ARG QG 322 no 15.0 95.3 0.056 0.059 0.003 2 0 no 0.169 0 0
1 41 GLU QB 342 no 100.0 99.1 0.519 0.524 0.005 1 0 no 0.167 0 0
1 41 GLU QG 154 no 100.0 92.7 1.454 1.569 0.115 6 0 no 0.591 0 1
1 42 ARG QB 280 no 95.0 96.8 3.569 3.687 0.118 3 0 no 0.922 0 2
1 42 ARG QD 341 no 40.0 96.3 0.673 0.698 0.026 1 0 no 0.338 0 0
1 42 ARG QG 321 no 90.0 84.0 0.626 0.746 0.119 2 0 no 0.867 0 3
1 44 PRO QB 254 no 100.0 99.3 0.209 0.210 0.002 4 1 no 0.131 0 0
1 44 PRO QD 292 no 85.0 88.5 0.741 0.837 0.096 3 1 no 0.571 0 2
1 44 PRO QG 171 no 95.0 89.9 0.413 0.460 0.047 6 2 no 0.285 0 0
1 45 GLU QB 279 no 35.0 38.2 0.036 0.094 0.058 3 0 no 0.410 0 0
1 47 LEU QD 122 no 85.0 96.5 3.119 3.230 0.112 7 1 no 0.578 0 2
1 49 GLY QA 301 no 100.0 99.6 0.095 0.095 0.000 3 3 no 0.341 0 0
1 50 PRO QB 253 no 100.0 99.1 1.968 1.985 0.017 4 1 no 0.187 0 0
1 50 PRO QD 223 no 100.0 71.0 0.256 0.361 0.105 5 3 no 0.398 0 0
1 50 PRO QG 346 no 100.0 83.7 0.488 0.583 0.095 1 1 no 0.341 0 0
1 51 PRO QB 328 no 100.0 98.6 3.945 4.002 0.058 2 1 no 0.278 0 0
1 51 PRO QD 340 no 100.0 100.0 0.036 0.036 0.000 1 0 no 0.267 0 0
1 52 ASN QB 278 no 100.0 90.5 0.958 1.058 0.100 3 0 no 0.406 0 0
1 53 ASP QB 246 no 65.0 70.8 0.152 0.214 0.063 4 0 no 0.359 0 0
1 54 PHE QB 153 no 75.0 23.5 0.026 0.111 0.085 6 0 no 0.408 0 0
1 55 GLY QA 209 no 80.0 99.9 0.103 0.103 0.000 5 1 no 0.049 0 0
1 56 LEU QB 162 no 100.0 97.6 3.279 3.359 0.080 6 1 no 0.285 0 0
1 56 LEU QD 24 no 100.0 98.9 22.160 22.405 0.245 14 1 no 0.457 0 0
1 57 PHE QB 195 no 100.0 99.2 3.874 3.905 0.031 5 0 no 0.331 0 0
1 58 LEU QB 40 no 100.0 60.0 0.224 0.373 0.149 12 6 no 0.504 0 1
1 58 LEU QD 54 no 100.0 98.8 12.029 12.174 0.145 11 4 no 0.467 0 0
1 59 SER QB 277 no 100.0 95.8 1.258 1.312 0.055 3 0 no 0.216 0 0
1 60 ASP QB 7 no 100.0 93.6 4.130 4.413 0.283 22 8 no 0.408 0 0
1 61 ASP QB 276 no 100.0 99.9 0.335 0.335 0.000 3 0 no 0.044 0 0
1 62 ASP QB 208 no 100.0 98.2 2.712 2.761 0.049 5 1 no 0.247 0 0
1 63 PRO QB 260 no 100.0 98.8 0.589 0.596 0.007 4 2 no 0.098 0 0
1 63 PRO QD 49 no 100.0 95.9 3.850 4.014 0.164 11 2 no 0.400 0 0
1 63 PRO QG 320 no 100.0 88.6 1.059 1.196 0.136 2 0 no 0.392 0 0
1 64 LYS QB 291 no 100.0 97.3 0.670 0.688 0.018 3 1 no 0.143 0 0
1 64 LYS QD 319 no 40.0 31.1 0.032 0.104 0.072 2 0 no 0.281 0 0
1 64 LYS QE 299 no 100.0 95.7 0.986 1.030 0.044 3 2 no 0.766 0 1
1 64 LYS QG 252 no 100.0 92.3 2.699 2.924 0.225 4 1 no 0.766 0 2
1 65 LYS QB 23 no 100.0 87.5 2.031 2.322 0.291 16 6 no 0.612 0 5
1 65 LYS QD 327 no 75.0 38.0 0.088 0.232 0.144 2 1 no 0.612 0 6
1 65 LYS QE 298 no 100.0 93.8 1.784 1.902 0.118 3 2 no 0.736 0 1
1 65 LYS QG 53 no 100.0 95.8 5.538 5.781 0.243 11 4 no 0.736 0 1
1 66 GLY QA 27 yes 100.0 59.8 0.224 0.374 0.150 14 4 no 0.355 0 0
1 67 ILE QG 71 no 100.0 87.4 2.045 2.339 0.294 10 4 no 0.376 0 0
1 68 TRP QB 194 no 100.0 67.9 0.303 0.446 0.143 5 0 no 0.418 0 0
1 69 LEU QB 251 no 100.0 0.0 0.000 0.012 0.012 4 1 no 0.126 0 0
1 69 LEU QD 5 no 100.0 96.8 10.742 11.096 0.354 25 9 no 0.504 0 1
1 70 GLU QB 85 no 100.0 61.7 0.071 0.115 0.044 9 2 no 0.196 0 0
1 70 GLU QG 193 no 80.0 20.5 0.007 0.036 0.029 5 0 no 0.335 0 0
1 72 GLY QA 152 yes 100.0 74.9 0.121 0.162 0.041 6 0 no 0.459 0 0
1 73 LYS QB 100 no 100.0 97.4 4.472 4.591 0.119 8 2 no 0.403 0 0
1 73 LYS QD 170 no 85.0 81.9 1.104 1.348 0.244 6 2 no 0.817 0 3
1 73 LYS QE 250 no 100.0 89.6 1.387 1.548 0.160 4 1 no 0.418 0 0
1 73 LYS QG 104 no 100.0 81.3 1.022 1.256 0.235 8 3 no 0.376 0 0
1 75 LEU QB 64 no 100.0 94.7 2.006 2.118 0.111 10 3 no 0.364 0 0
1 75 LEU QD 2 no 100.0 99.2 21.743 21.916 0.173 31 9 no 0.376 0 0
1 76 ASP QB 103 no 100.0 93.6 0.989 1.056 0.067 8 3 no 0.250 0 0
1 77 TYR QB 151 no 100.0 55.7 0.087 0.156 0.069 6 0 no 0.369 0 0
1 78 TYR QB 150 no 100.0 0.0 0.000 0.012 0.012 6 0 no 0.154 0 0
1 79 MET QB 318 no 100.0 89.8 0.332 0.370 0.038 2 0 no 0.214 0 0
1 79 MET QG 149 no 100.0 78.3 0.582 0.743 0.161 6 0 no 0.316 0 0
1 80 LEU QB 222 no 100.0 96.6 2.081 2.153 0.072 5 2 no 0.310 0 0
1 80 LEU QD 52 no 100.0 99.2 11.942 12.036 0.094 11 3 no 0.334 0 0
1 81 ARG QB 169 no 90.0 51.9 0.197 0.379 0.182 6 2 no 0.519 0 1
1 81 ARG QD 221 no 100.0 91.2 1.386 1.520 0.133 5 2 no 0.673 0 2
1 81 ARG QG 148 no 100.0 0.0 0.000 0.122 0.122 6 0 no 0.712 0 1
1 82 ASN QB 102 no 100.0 80.1 0.985 1.229 0.244 8 3 no 0.465 0 0
1 83 GLY QA 259 no 60.0 23.2 0.003 0.013 0.010 4 2 no 0.168 0 0
1 84 ASP QB 245 no 65.0 53.7 0.029 0.055 0.025 4 0 no 0.644 0 1
1 86 MET QB 168 no 100.0 99.3 3.543 3.568 0.024 6 2 no 0.205 0 0
1 86 MET QG 207 no 85.0 91.7 0.591 0.645 0.054 5 1 no 0.384 0 0
1 87 GLU QB 175 no 100.0 97.2 8.370 8.612 0.242 6 3 no 0.971 0 3
1 87 GLU QG 174 no 25.0 80.6 0.323 0.400 0.078 6 3 no 0.352 0 0
1 88 TYR QB 147 no 95.0 99.1 1.153 1.164 0.010 6 0 no 0.132 0 0
1 89 ARG QB 56 no 100.0 90.0 2.772 3.081 0.309 11 5 no 0.971 0 5
1 89 ARG QD 72 no 90.0 7.6 0.026 0.346 0.320 10 6 no 0.754 0 2
1 89 ARG QG 339 no 15.0 58.4 0.152 0.260 0.108 1 0 no 0.549 0 2
1 90 LYS QB 95 no 90.0 95.3 2.303 2.416 0.112 8 1 no 0.650 0 4
1 90 LYS QD 290 no 60.0 96.4 0.891 0.925 0.034 3 1 no 0.275 0 0
1 90 LYS QE 338 no 100.0 93.1 2.176 2.336 0.160 1 0 no 0.895 0 2
1 90 LYS QG 114 no 100.0 98.6 7.395 7.504 0.108 7 0 no 0.562 0 1
1 91 LYS QB 62 no 100.0 93.2 3.830 4.109 0.280 10 2 no 0.534 0 1
1 91 LYS QD 317 no 95.0 94.7 1.813 1.914 0.101 2 0 no 0.406 0 0
1 91 LYS QE 89 no 100.0 97.4 6.465 6.638 0.173 9 5 no 0.534 0 1
1 91 LYS QG 35 no 100.0 88.1 1.288 1.462 0.174 12 2 no 0.730 0 1
1 92 GLN QB 244 no 95.0 0.0 0.000 0.133 0.133 4 0 no 0.510 0 1
1 92 GLN QG 275 no 100.0 95.3 0.799 0.838 0.039 3 0 no 0.316 0 0
2 2 MET QB 243 no 100.0 98.1 7.647 7.795 0.148 4 0 no 0.489 0 0
2 2 MET QG 192 no 100.0 96.6 4.482 4.639 0.157 5 0 no 0.547 0 2
2 3 ARG QB 99 no 100.0 73.0 0.934 1.280 0.346 8 2 no 0.732 0 1
2 3 ARG QD 220 no 95.0 91.9 2.504 2.725 0.221 5 2 no 0.738 0 4
2 3 ARG QG 146 no 45.0 85.1 0.938 1.102 0.164 6 0 no 0.556 0 1
2 4 GLU QB 274 no 100.0 83.9 0.608 0.724 0.117 3 0 no 0.343 0 0
2 4 GLU QG 113 no 100.0 94.6 3.060 3.234 0.175 7 0 no 0.605 0 4
2 5 TYR QB 242 no 50.0 63.8 0.071 0.112 0.040 4 0 no 0.363 0 0
2 6 LYS QB 337 no 75.0 14.7 0.003 0.022 0.019 1 0 no 0.376 0 0
2 6 LYS QD 336 no 55.0 62.5 0.270 0.432 0.162 1 0 yes 1.478 1 2
2 6 LYS QE 316 no 100.0 98.4 2.623 2.665 0.043 2 0 no 0.445 0 0
2 6 LYS QG 315 no 20.0 57.5 0.043 0.074 0.032 2 0 no 0.378 0 0
2 7 LEU QB 70 no 70.0 93.0 0.496 0.533 0.037 10 4 no 0.224 0 0
2 7 LEU QD 28 no 100.0 99.2 12.927 13.033 0.106 14 5 no 0.527 0 1
2 8 VAL QG 219 no 100.0 100.0 1.373 1.373 0.000 5 2 no 0.000 0 0
2 9 VAL QG 145 no 100.0 98.8 5.371 5.436 0.065 6 0 no 0.457 0 0
2 10 LEU QB 101 no 100.0 98.8 2.602 2.633 0.031 8 3 no 0.348 0 0
2 10 LEU QD 69 no 100.0 96.0 2.635 2.745 0.110 10 4 no 0.509 0 1
2 11 GLY QA 167 no 100.0 99.4 1.092 1.099 0.007 6 2 no 0.255 0 0
2 12 SER QB 44 no 100.0 99.3 3.080 3.101 0.021 11 1 no 0.246 0 0
2 13 VAL QG 48 no 100.0 94.3 2.474 2.623 0.149 11 2 no 0.368 0 0
2 14 GLY QA 314 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.145 0 0
2 15 VAL QG 36 no 100.0 98.5 11.748 11.921 0.173 12 3 no 0.492 0 0
2 16 GLY QA 206 no 100.0 99.3 0.046 0.047 0.000 5 1 no 0.432 0 0
2 17 LYS QB 241 no 100.0 92.9 0.937 1.009 0.072 4 0 no 0.410 0 0
2 18 SER QB 240 no 70.0 91.0 0.043 0.047 0.004 4 0 no 0.119 0 0
2 20 LEU QB 105 no 100.0 53.1 0.008 0.015 0.007 8 4 no 0.209 0 0
2 20 LEU QD 11 no 100.0 99.7 9.643 9.668 0.025 19 5 no 0.290 0 0
2 24 PHE QB 144 no 95.0 91.7 2.184 2.382 0.198 6 0 no 0.732 0 3
2 25 VAL QG 30 no 65.0 90.5 3.871 4.277 0.405 14 6 no 0.617 0 10
2 26 GLN QB 191 no 100.0 100.0 0.878 0.878 0.000 5 0 no 0.064 0 0
2 26 GLN QG 98 no 100.0 91.4 3.166 3.464 0.299 8 2 no 0.617 0 5
2 27 GLY QA 143 no 100.0 91.3 0.283 0.310 0.027 6 0 no 0.232 0 0
2 28 ILE QG 239 no 100.0 98.8 2.070 2.095 0.024 4 0 no 0.311 0 0
2 29 PHE QB 142 yes 85.0 48.5 0.128 0.264 0.136 6 0 no 0.779 0 5
2 30 VAL QG 22 no 100.0 99.1 23.931 24.155 0.223 16 6 no 0.578 0 2
2 31 GLU QB 335 no 65.0 100.0 0.009 0.009 0.000 1 0 no 0.000 0 0
2 31 GLU QG 238 no 100.0 98.2 3.074 3.130 0.056 4 0 no 0.223 0 0
2 32 LYS QB 273 no 100.0 98.1 1.187 1.209 0.022 3 0 no 0.256 0 0
2 32 LYS QD 190 no 100.0 92.0 3.397 3.690 0.294 5 0 no 0.446 0 0
2 32 LYS QE 326 no 90.0 97.9 0.654 0.668 0.014 2 1 no 0.534 0 1
2 32 LYS QG 84 no 100.0 96.4 3.584 3.717 0.133 9 2 no 0.534 0 1
2 33 TYR QB 205 no 100.0 93.8 0.758 0.808 0.050 5 1 no 0.322 0 0
2 34 ASP QB 258 no 100.0 94.0 1.509 1.606 0.097 4 2 no 0.474 0 0
2 35 PRO QB 289 no 100.0 100.0 0.005 0.005 0.000 3 1 no 0.303 0 0
2 35 PRO QD 218 no 85.0 31.6 0.059 0.188 0.128 5 2 no 0.527 0 1
2 35 PRO QG 237 no 80.0 30.5 0.086 0.282 0.196 4 0 no 0.650 0 3
2 37 ILE QG 189 no 95.0 26.1 0.031 0.117 0.086 5 0 no 0.503 0 1
2 38 GLU QB 141 no 100.0 90.6 2.689 2.967 0.278 6 0 yes 1.152 2 4
2 38 GLU QG 313 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 39 ASP QB 188 no 100.0 96.6 3.426 3.548 0.122 5 0 no 0.654 0 1
2 40 SER QB 51 no 100.0 92.2 2.737 2.968 0.231 11 3 no 0.482 0 0
2 41 TYR QB 112 no 75.0 11.3 0.021 0.183 0.162 7 0 no 0.597 0 2
2 42 ARG QB 249 no 30.0 41.8 0.074 0.177 0.103 4 1 no 0.526 0 2
2 42 ARG QD 97 no 100.0 90.4 1.914 2.117 0.204 8 2 no 0.811 0 6
2 42 ARG QG 128 no 100.0 95.5 6.407 6.705 0.298 7 2 no 0.679 0 5
2 43 LYS QB 217 no 100.0 70.3 0.276 0.393 0.117 5 2 no 0.499 0 0
2 43 LYS QD 161 no 35.0 27.0 0.091 0.338 0.246 6 1 no 0.596 0 5
2 43 LYS QE 130 no 55.0 57.1 0.475 0.832 0.357 7 3 no 0.894 0 4
2 43 LYS QG 216 no 100.0 94.9 3.296 3.473 0.177 5 2 no 0.775 0 3
2 44 GLN QB 215 no 100.0 92.2 1.871 2.030 0.159 5 2 no 0.504 0 1
2 44 GLN QG 111 no 100.0 96.7 3.144 3.251 0.107 7 0 no 0.613 0 1
2 45 VAL QG 20 no 100.0 99.3 22.292 22.451 0.159 16 4 no 0.538 0 1
2 46 GLU QG 12 no 100.0 95.7 6.213 6.491 0.278 18 2 no 0.389 0 0
2 47 VAL QG 4 no 100.0 98.8 36.224 36.669 0.445 25 5 no 0.532 0 1
2 48 ASP QB 140 no 100.0 88.5 1.057 1.195 0.138 6 0 no 0.393 0 0
2 50 GLN QB 91 no 100.0 60.5 0.361 0.597 0.236 8 0 no 0.725 0 3
2 50 GLN QG 110 no 100.0 98.1 6.401 6.526 0.125 7 0 yes 1.172 1 1
2 51 GLN QB 272 no 100.0 93.3 1.550 1.663 0.112 3 0 no 0.374 0 0
2 51 GLN QG 271 no 100.0 98.1 1.649 1.682 0.032 3 0 no 0.300 0 0
2 52 CYS QB 14 no 100.0 90.3 3.854 4.269 0.415 18 5 no 0.540 0 2
2 56 ILE QG 139 no 95.0 87.8 1.308 1.489 0.181 6 0 no 0.601 0 2
2 57 LEU QB 63 no 100.0 0.0 0.000 0.047 0.047 10 3 no 0.363 0 0
2 57 LEU QD 21 no 100.0 99.6 25.688 25.784 0.096 16 6 no 0.466 0 0
2 58 ASP QB 187 no 40.0 55.2 0.036 0.064 0.029 5 0 no 0.531 0 1
2 61 GLY QA 127 no 90.0 88.5 1.302 1.472 0.170 7 2 no 0.538 0 2
2 63 GLU QB 78 no 100.0 96.2 8.198 8.522 0.324 9 0 no 0.477 0 0
2 63 GLU QG 270 no 95.0 88.7 0.356 0.402 0.045 3 0 no 0.658 0 1
2 64 GLN QB 166 no 100.0 98.9 4.097 4.143 0.046 6 2 no 0.277 0 0
2 64 GLN QG 47 no 100.0 83.2 2.450 2.945 0.495 11 2 no 0.495 0 0
2 65 PHE QB 26 no 90.0 58.4 0.667 1.142 0.475 14 3 no 0.590 0 7
2 68 MET QB 121 no 55.0 20.0 0.084 0.419 0.335 7 1 no 0.590 0 3
2 68 MET QG 77 no 100.0 84.7 1.303 1.539 0.236 9 0 no 0.723 0 3
2 69 ARG QB 186 no 100.0 98.4 4.115 4.181 0.066 5 0 no 0.429 0 0
2 69 ARG QD 236 no 100.0 96.0 1.748 1.821 0.073 4 0 no 0.684 0 2
2 69 ARG QG 269 no 90.0 87.2 1.180 1.353 0.173 3 0 no 0.923 0 2
2 70 ASP QB 94 no 100.0 95.8 4.414 4.605 0.192 8 1 no 0.506 0 1
2 71 LEU QB 126 no 100.0 86.5 1.517 1.755 0.238 7 2 no 0.643 0 4
2 71 LEU QD 93 no 90.0 91.3 2.757 3.020 0.262 8 1 no 0.681 0 5
2 72 TYR QB 83 no 55.0 55.4 0.270 0.489 0.218 9 2 no 0.744 0 5
2 73 MET QG 185 no 100.0 92.9 2.998 3.226 0.229 5 0 no 0.550 0 2
2 74 LYS QB 235 no 100.0 95.7 3.011 3.148 0.137 4 0 no 0.404 0 0
2 74 LYS QD 234 no 100.0 99.0 2.662 2.689 0.027 4 0 no 0.169 0 0
2 74 LYS QE 297 no 100.0 98.1 1.646 1.679 0.033 3 2 no 0.222 0 0
2 74 LYS QG 125 no 100.0 89.2 0.730 0.819 0.089 7 2 no 0.256 0 0
2 75 ASN QB 312 no 45.0 74.0 0.024 0.032 0.008 2 0 no 0.159 0 0
2 76 GLY QA 37 no 100.0 81.9 0.919 1.122 0.203 12 4 no 0.501 0 1
2 77 GLN QB 165 no 100.0 98.1 1.074 1.095 0.021 6 2 no 0.190 0 0
2 77 GLN QG 184 no 65.0 26.4 0.019 0.072 0.053 5 0 no 0.305 0 0
2 78 GLY QA 160 no 95.0 97.7 1.362 1.394 0.032 6 1 no 0.343 0 0
2 79 PHE QB 268 no 90.0 96.9 0.696 0.719 0.022 3 0 no 0.520 0 1
2 81 LEU QB 176 no 100.0 0.0 0.000 0.011 0.011 6 4 no 0.137 0 0
2 81 LEU QD 68 no 100.0 97.5 3.705 3.799 0.094 10 4 no 0.527 0 1
2 82 VAL QG 233 no 95.0 98.1 0.214 0.218 0.004 4 0 no 0.174 0 0
2 83 TYR QB 138 no 75.0 91.8 0.347 0.378 0.031 6 0 no 0.316 0 0
2 84 SER QB 76 no 75.0 93.4 0.051 0.055 0.004 9 0 no 0.148 0 0
2 85 ILE QG 334 no 100.0 47.1 0.004 0.009 0.005 1 0 no 0.227 0 0
2 88 GLN QB 232 no 50.0 4.3 0.004 0.092 0.088 4 0 no 0.439 0 0
2 88 GLN QG 137 no 95.0 20.4 0.022 0.108 0.086 6 0 no 0.340 0 0
2 89 SER QB 311 no 85.0 99.6 0.340 0.341 0.001 2 0 no 0.093 0 0
2 91 PHE QB 43 no 100.0 95.2 3.643 3.829 0.185 11 1 no 0.589 0 1
2 92 ASN QB 267 no 100.0 98.9 2.498 2.525 0.027 3 0 no 0.199 0 0
2 93 ASP QB 248 no 100.0 100.0 0.425 0.425 0.000 4 1 no 0.037 0 0
2 94 LEU QB 266 no 100.0 99.0 0.470 0.475 0.005 3 0 no 0.092 0 0
2 94 LEU QD 109 no 100.0 98.8 4.943 5.004 0.061 7 0 no 0.303 0 0
2 95 GLN QB 231 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.249 0 0
2 95 GLN QG 204 no 100.0 91.7 1.395 1.522 0.126 5 1 no 0.458 0 0
2 96 ASP QB 183 no 100.0 94.6 0.714 0.755 0.041 5 0 no 0.290 0 0
2 97 LEU QB 82 no 100.0 93.2 3.444 3.696 0.252 9 2 no 0.409 0 0
2 97 LEU QD 88 no 100.0 96.6 4.492 4.653 0.160 9 3 no 0.410 0 0
2 99 GLU QB 310 no 100.0 100.0 0.008 0.008 0.000 2 0 no 0.113 0 0
2 99 GLU QG 81 no 100.0 97.3 3.399 3.492 0.093 9 2 no 0.402 0 0
2 100 GLN QG 230 no 100.0 92.4 1.404 1.519 0.115 4 0 no 0.843 0 1
2 101 ILE QG 120 no 100.0 90.7 2.591 2.856 0.265 7 1 no 0.755 0 2
2 102 LEU QB 214 no 100.0 100.0 0.079 0.079 0.000 5 2 no 0.351 0 0
2 102 LEU QD 8 no 100.0 98.2 11.495 11.701 0.206 21 6 no 0.402 0 0
2 103 ARG QB 309 no 100.0 97.9 1.651 1.687 0.036 2 0 no 0.266 0 0
2 103 ARG QD 308 no 100.0 95.2 1.326 1.393 0.067 2 0 no 0.266 0 0
2 103 ARG QG 182 no 100.0 98.0 2.499 2.549 0.050 5 0 no 0.164 0 0
2 104 VAL QG 108 no 100.0 96.6 2.416 2.501 0.085 7 0 no 0.408 0 0
2 105 LYS QB 164 no 100.0 88.9 2.438 2.742 0.304 6 2 no 0.922 0 6
2 105 LYS QE 15 no 100.0 86.1 3.837 4.457 0.621 18 8 no 0.922 0 13
2 105 LYS QG 67 no 100.0 91.0 3.488 3.835 0.347 10 4 no 0.834 0 5
2 106 ASP QB 90 no 100.0 94.8 2.106 2.222 0.116 8 0 no 0.321 0 0
2 108 ASP QB 257 no 100.0 0.0 0.000 0.009 0.009 4 2 no 0.157 0 0
2 109 ASP QB 75 no 100.0 78.3 0.270 0.345 0.075 9 0 no 0.236 0 0
2 110 VAL QG 18 no 100.0 97.4 13.097 13.450 0.353 17 9 no 0.841 0 3
2 111 PRO QD 46 no 100.0 86.0 0.594 0.690 0.097 11 2 no 0.338 0 0
2 112 MET QB 159 no 100.0 97.5 6.013 6.165 0.153 6 1 no 0.374 0 0
2 112 MET QG 96 no 85.0 83.3 1.404 1.684 0.281 8 2 no 0.628 0 6
2 113 ILE QG 307 no 90.0 95.6 0.496 0.519 0.023 2 0 no 0.437 0 0
2 114 LEU QB 39 no 100.0 99.4 2.252 2.266 0.013 12 5 no 0.230 0 0
2 114 LEU QD 6 no 100.0 98.8 19.999 20.232 0.233 23 7 no 0.535 0 1
2 115 VAL QG 87 no 100.0 99.8 9.664 9.682 0.018 9 3 no 0.263 0 0
2 116 GLY QA 181 no 95.0 91.1 0.006 0.007 0.001 5 0 no 0.184 0 0
2 117 ASN QB 119 no 100.0 97.7 2.451 2.509 0.059 7 1 no 0.358 0 0
2 118 LYS QB 306 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 119 CYS QB 180 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 120 ASP QB 256 no 100.0 98.6 3.047 3.090 0.043 4 2 no 0.236 0 0
2 121 LEU QB 124 no 100.0 76.2 0.747 0.980 0.234 7 2 no 0.373 0 0
2 121 LEU QD 60 no 100.0 98.5 8.655 8.784 0.129 10 1 no 0.318 0 0
2 122 GLU QB 265 no 60.0 16.1 0.007 0.043 0.036 3 0 no 0.217 0 0
2 122 GLU QG 107 no 100.0 95.7 3.048 3.185 0.136 7 0 no 0.285 0 0
2 123 ASP QB 264 no 100.0 95.9 1.559 1.625 0.066 3 0 no 0.297 0 0
2 124 GLU QB 305 no 100.0 100.0 0.053 0.053 0.000 2 0 no 0.288 0 0
2 124 GLU QG 203 no 100.0 97.0 4.772 4.919 0.147 5 1 no 0.416 0 0
2 125 ARG QB 263 no 100.0 0.0 0.000 0.011 0.011 3 0 no 0.313 0 0
2 125 ARG QD 304 no 100.0 94.2 1.979 2.100 0.121 2 0 no 0.418 0 0
2 126 VAL QG 58 no 100.0 98.6 11.041 11.201 0.160 10 0 no 0.402 0 0
2 127 VAL QG 3 no 100.0 98.9 28.487 28.815 0.328 29 3 no 0.452 0 0
2 128 GLY QA 333 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 129 LYS QB 262 no 100.0 53.9 0.007 0.012 0.006 3 0 no 0.169 0 0
2 129 LYS QD 332 no 100.0 88.1 0.035 0.039 0.005 1 0 no 0.398 0 0
2 129 LYS QE 229 no 100.0 96.2 2.786 2.897 0.111 4 0 no 0.486 0 0
2 129 LYS QG 228 no 100.0 79.1 0.304 0.384 0.080 4 0 no 0.361 0 0
2 130 GLU QB 331 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 130 GLU QG 118 no 100.0 91.2 3.436 3.767 0.331 7 1 no 0.408 0 0
2 131 GLN QB 117 no 100.0 90.2 1.711 1.896 0.185 7 1 no 0.409 0 0
2 131 GLN QG 80 no 100.0 98.7 3.314 3.359 0.045 9 2 no 0.211 0 0
2 132 GLY QA 136 no 100.0 97.8 1.181 1.207 0.027 6 0 no 0.191 0 0
2 133 GLN QB 179 no 100.0 88.4 0.691 0.782 0.090 5 0 no 0.241 0 0
2 133 GLN QG 227 no 100.0 97.5 4.660 4.778 0.118 4 0 no 0.285 0 0
2 134 ASN QB 34 no 100.0 94.2 2.991 3.175 0.184 12 2 no 0.408 0 0
2 135 LEU QB 66 no 100.0 64.5 0.149 0.230 0.082 10 4 no 0.314 0 0
2 135 LEU QD 1 no 100.0 98.4 13.688 13.915 0.227 34 12 no 0.391 0 0
2 137 ARG QB 92 no 100.0 98.3 4.057 4.128 0.071 8 1 no 0.254 0 0
2 137 ARG QD 247 no 100.0 93.0 1.649 1.773 0.124 4 1 no 0.297 0 0
2 137 ARG QG 74 no 100.0 92.7 3.486 3.759 0.273 9 0 no 0.381 0 0
2 138 GLN QB 45 no 100.0 98.3 9.637 9.806 0.169 11 2 no 0.336 0 0
2 138 GLN QG 16 no 100.0 86.4 1.759 2.036 0.277 17 3 no 0.436 0 0
2 139 TRP QB 178 yes 100.0 96.5 0.186 0.192 0.007 5 0 no 0.186 0 0
2 140 ASN QB 177 no 95.0 36.0 0.079 0.220 0.141 5 0 no 0.523 0 1
2 141 ASN QB 135 no 80.0 10.2 0.038 0.370 0.332 6 0 no 0.609 0 5
2 142 CYS QB 10 no 100.0 81.9 2.236 2.729 0.493 19 5 no 0.628 0 7
2 144 PHE QB 106 no 15.0 5.6 0.007 0.120 0.114 7 0 no 0.348 0 0
2 145 LEU QB 33 no 100.0 60.3 0.298 0.493 0.196 13 6 no 0.658 0 2
2 145 LEU QD 32 no 100.0 97.4 6.010 6.168 0.157 13 6 no 0.537 0 1
2 146 GLU QG 330 no 55.0 65.2 0.057 0.087 0.030 1 0 no 0.389 0 0
2 147 SER QB 163 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 148 SER QB 73 no 100.0 100.0 1.132 1.133 0.000 9 0 no 0.055 0 0
2 151 SER QB 29 no 100.0 99.6 3.078 3.092 0.014 14 6 no 0.144 0 0
2 152 LYS QB 255 no 95.0 75.6 0.034 0.045 0.011 4 2 no 0.260 0 0
2 152 LYS QD 288 no 100.0 94.8 0.840 0.886 0.046 3 1 no 0.676 0 2
2 152 LYS QE 296 no 100.0 97.6 3.360 3.442 0.082 3 2 no 0.260 0 0
2 152 LYS QG 116 no 95.0 99.1 4.825 4.867 0.042 7 1 no 0.357 0 0
2 153 ILE QG 65 no 100.0 95.8 1.620 1.690 0.071 10 4 no 0.248 0 0
2 154 ASN QB 213 no 95.0 97.5 1.043 1.070 0.027 5 2 no 0.425 0 0
2 155 VAL QG 19 no 100.0 94.2 5.769 6.123 0.355 16 0 no 0.615 0 1
2 156 ASN QB 226 no 45.0 0.6 0.000 0.056 0.055 4 0 no 0.395 0 0
2 157 GLU QB 303 no 10.0 63.6 0.034 0.053 0.019 2 0 no 0.380 0 0
2 157 GLU QG 61 no 75.0 49.7 0.140 0.281 0.142 10 2 no 0.820 0 2
2 158 ILE QG 134 no 100.0 88.2 1.280 1.450 0.170 6 0 no 0.411 0 0
2 159 PHE QB 202 no 30.0 13.2 0.029 0.223 0.193 5 1 yes 0.619 0 10
2 160 TYR QB 302 no 95.0 99.9 0.194 0.195 0.000 2 0 no 0.051 0 0
2 161 ASP QB 133 no 10.0 46.0 0.057 0.123 0.067 6 0 no 0.416 0 0
2 162 LEU QB 158 no 100.0 93.1 1.657 1.780 0.123 6 1 no 0.414 0 0
2 162 LEU QD 42 no 100.0 95.8 4.691 4.899 0.208 11 1 no 0.620 0 2
2 163 VAL QG 25 no 100.0 98.1 8.303 8.462 0.159 14 2 no 0.540 0 2
2 165 GLN QB 225 no 100.0 98.1 3.153 3.214 0.061 4 0 no 0.369 0 0
2 167 ASN QB 132 no 100.0 92.9 2.602 2.802 0.200 6 0 no 0.524 0 3
2 168 ARG QB 325 no 75.0 89.8 0.352 0.392 0.040 2 1 no 0.073 0 0
2 168 ARG QD 201 no 90.0 71.2 0.376 0.528 0.152 5 1 yes 1.017 1 1
2 168 ARG QG 261 no 75.0 66.6 0.261 0.391 0.131 3 0 no 0.671 0 2
stop_
save_
Contact the webmaster for help, if required. Thursday, May 2, 2024 9:08:35 AM GMT (wattos1)