NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
577718 |
2mhk   |
18853 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mhk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 353
_Stereo_assign_list.Swap_count 114
_Stereo_assign_list.Swap_percentage 32.3
_Stereo_assign_list.Deassign_count 55
_Stereo_assign_list.Deassign_percentage 15.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 156.012
_Stereo_assign_list.Total_e_high_states 1873.725
_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 13 GLY QA 302 yes 80.0 65.6 0.526 0.801 0.275 4 1 no 0.974 0 8
1 14 LEU QB 351 no 50.0 79.1 0.409 0.517 0.108 1 0 yes 1.181 1 1
1 14 LEU QD 344 no 55.0 12.8 0.055 0.433 0.377 2 1 no 0.988 0 9
1 15 VAL QG 269 no 100.0 99.6 6.733 6.759 0.026 6 4 no 0.755 0 4
1 16 PRO QB 332 yes 100.0 99.3 0.641 0.646 0.005 3 2 no 0.239 0 0
1 16 PRO QD 220 no 95.0 40.4 0.261 0.647 0.386 9 5 no 0.069 0 0
1 16 PRO QG 289 yes 90.0 48.9 0.268 0.548 0.280 5 3 no 0.270 0 0
1 17 ARG QB 179 no 90.0 77.6 1.369 1.765 0.395 11 3 no 0.827 0 9
1 17 ARG QD 347 no 55.0 19.1 0.017 0.088 0.072 2 2 no 0.746 0 1
1 17 ARG QG 264 no 55.0 12.7 0.181 1.418 1.237 6 2 yes 1.405 9 17
1 20 HIS QB 338 no 35.0 8.3 0.000 0.004 0.004 2 0 no 0.103 0 0
1 21 MET QB 199 yes 95.0 89.5 0.678 0.757 0.080 10 4 no 0.602 0 1
1 21 MET QG 288 no 60.0 57.2 0.027 0.048 0.020 5 3 no 0.289 0 0
1 22 GLY QA 337 no 55.0 23.6 0.138 0.586 0.448 2 0 yes 1.190 5 6
1 24 HIS QB 258 no 65.0 33.6 0.007 0.021 0.014 6 0 no 0.192 0 0
1 26 PRO QB 178 no 100.0 86.4 0.737 0.852 0.116 11 3 no 0.269 0 0
1 26 PRO QD 164 no 100.0 96.4 3.074 3.191 0.116 12 5 no 0.278 0 0
1 26 PRO QG 290 no 100.0 83.5 0.151 0.181 0.030 5 4 no 0.163 0 0
1 27 ASP QB 293 yes 100.0 99.9 0.613 0.614 0.001 4 0 no 0.056 0 0
1 28 GLN QB 72 yes 100.0 94.1 5.370 5.705 0.335 18 6 no 0.614 0 6
1 28 GLN QE 311 yes 100.0 91.1 0.818 0.898 0.080 4 3 yes 1.061 1 1
1 28 GLN QG 268 no 85.0 75.9 1.273 1.676 0.403 6 4 yes 1.235 3 10
1 29 SER QB 229 no 90.0 93.3 0.444 0.476 0.032 8 2 no 0.667 0 1
1 32 TYR QB 54 no 100.0 95.8 0.829 0.865 0.037 20 5 no 0.368 0 0
1 33 MET QB 184 yes 100.0 96.4 2.743 2.847 0.104 11 5 no 0.212 0 0
1 33 MET QG 93 yes 80.0 71.3 0.256 0.359 0.103 17 10 no 0.412 0 0
1 34 GLN QB 192 no 100.0 97.6 3.169 3.245 0.076 10 0 no 0.230 0 0
1 34 GLN QE 283 no 100.0 99.9 1.086 1.088 0.002 5 2 no 0.102 0 0
1 34 GLN QG 237 no 100.0 98.9 3.484 3.522 0.039 8 5 no 0.205 0 0
1 35 GLY QA 205 no 100.0 96.9 0.576 0.594 0.018 9 0 no 0.140 0 0
1 38 GLN QB 240 yes 100.0 95.3 1.259 1.321 0.063 7 0 no 0.209 0 0
1 38 GLN QE 325 no 100.0 99.5 0.501 0.504 0.003 3 1 no 0.102 0 0
1 38 GLN QG 282 no 100.0 99.6 5.510 5.529 0.020 5 2 no 0.189 0 0
1 40 ASP QB 129 no 100.0 97.3 1.611 1.655 0.044 14 4 no 0.180 0 0
1 43 PHE QB 124 yes 100.0 86.6 0.215 0.248 0.033 14 2 no 0.171 0 0
1 44 TYR QB 38 no 100.0 96.6 0.664 0.688 0.024 24 5 no 0.222 0 0
1 45 LEU QB 153 no 100.0 99.7 2.085 2.092 0.007 12 2 no 0.162 0 0
1 45 LEU QD 43 no 100.0 95.1 20.690 21.753 1.063 23 8 no 0.299 0 0
1 46 GLN QB 106 no 100.0 98.2 3.679 3.746 0.067 16 7 no 0.240 0 0
1 46 GLN QE 256 no 100.0 94.1 0.568 0.603 0.036 7 6 no 0.290 0 0
1 46 GLN QG 66 no 100.0 97.8 4.815 4.922 0.107 19 12 no 0.290 0 0
1 47 GLN QB 147 yes 100.0 99.9 0.245 0.246 0.000 13 5 no 0.064 0 0
1 47 GLN QE 137 no 100.0 99.3 1.666 1.678 0.012 14 10 no 0.204 0 0
1 47 GLN QG 46 no 95.0 88.0 3.405 3.871 0.466 23 11 yes 1.573 4 6
1 48 MET QB 281 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 48 MET QG 85 no 100.0 99.2 9.547 9.628 0.081 17 7 no 0.333 0 0
1 49 GLN QB 331 no 100.0 100.0 0.974 0.974 0.000 3 2 no 0.005 0 0
1 49 GLN QG 292 yes 100.0 99.1 0.796 0.803 0.007 4 0 no 0.132 0 0
1 50 GLN QB 195 no 80.0 77.6 0.408 0.527 0.118 10 2 no 0.803 0 4
1 50 GLN QE 346 no 100.0 95.1 0.587 0.617 0.030 2 2 no 0.177 0 0
1 50 GLN QG 330 no 75.0 71.9 1.384 1.926 0.541 3 2 yes 1.513 5 5
1 51 SER QB 280 no 90.0 91.4 4.039 4.417 0.378 5 2 yes 1.082 1 6
1 52 SER QB 183 yes 95.0 64.0 1.847 2.886 1.039 11 5 yes 1.737 9 10
1 53 ASP QB 132 no 100.0 91.6 8.250 9.010 0.761 14 6 no 0.655 0 2
1 54 ASP QB 251 no 100.0 99.0 8.216 8.302 0.086 7 3 no 0.364 0 0
1 56 ARG QD 80 no 100.0 93.1 4.377 4.700 0.323 17 3 no 0.719 0 1
1 57 ILE QG 225 no 100.0 21.0 0.002 0.010 0.008 8 0 no 0.105 0 0
1 58 ASN QB 204 yes 100.0 99.1 0.255 0.258 0.002 9 0 no 0.131 0 0
1 59 TRP QB 79 no 100.0 99.4 1.370 1.378 0.008 17 3 no 0.081 0 0
1 60 GLN QE 121 yes 90.0 95.4 0.124 0.130 0.006 15 9 no 0.138 0 0
1 60 GLN QG 275 no 100.0 99.9 0.081 0.082 0.000 5 1 no 0.042 0 0
1 61 LEU QD 250 no 95.0 91.6 2.241 2.446 0.206 7 3 yes 1.354 1 4
1 62 LEU QB 173 no 100.0 53.0 0.000 0.000 0.000 11 2 no 0.038 0 0
1 62 LEU QD 12 no 100.0 98.3 32.234 32.800 0.566 44 17 no 0.486 0 0
1 65 ARG QB 157 no 90.0 71.6 0.404 0.564 0.160 12 4 no 0.658 0 2
1 65 ARG QD 108 no 95.0 86.9 2.051 2.361 0.310 16 8 yes 1.283 1 4
1 65 ARG QG 301 no 50.0 44.8 0.558 1.247 0.689 4 1 yes 1.326 10 28
1 67 LEU QB 307 yes 100.0 99.3 0.486 0.489 0.003 4 2 no 0.075 0 0
1 67 LEU QD 94 no 100.0 98.3 38.163 38.822 0.659 17 12 no 0.299 0 0
1 68 VAL QG 16 no 100.0 99.5 17.783 17.881 0.098 38 4 no 0.253 0 0
1 69 LYS QB 253 no 100.0 98.1 5.667 5.774 0.108 7 4 yes 1.201 1 1
1 69 LYS QD 343 no 100.0 99.5 2.363 2.374 0.011 2 1 no 0.125 0 0
1 69 LYS QE 334 no 95.0 90.1 1.618 1.796 0.178 3 3 yes 1.047 2 3
1 69 LYS QG 115 no 100.0 96.1 3.442 3.583 0.141 15 5 no 0.677 0 1
1 70 GLU QB 144 no 100.0 99.2 3.711 3.739 0.028 13 4 no 0.208 0 0
1 70 GLU QG 104 no 100.0 98.9 5.650 5.713 0.063 16 6 no 0.271 0 0
1 71 GLY QA 300 no 100.0 100.0 0.044 0.044 0.000 4 1 no 0.000 0 0
1 72 LYS QB 263 no 100.0 99.9 0.171 0.171 0.000 6 2 no 0.025 0 0
1 72 LYS QD 233 no 100.0 95.9 4.035 4.208 0.173 8 4 no 0.189 0 0
1 72 LYS QE 267 yes 100.0 91.7 0.626 0.682 0.056 6 4 no 0.283 0 0
1 72 LYS QG 255 no 60.0 2.2 0.073 3.361 3.288 7 5 no 0.097 0 0
1 74 GLY QA 67 yes 100.0 99.4 3.995 4.019 0.024 18 3 no 0.444 0 0
1 75 GLN QB 238 no 100.0 99.8 4.103 4.111 0.009 8 6 no 0.115 0 0
1 75 GLN QE 254 yes 100.0 98.5 2.919 2.962 0.043 7 5 no 0.228 0 0
1 75 GLN QG 342 yes 100.0 99.9 3.489 3.492 0.003 2 1 no 0.083 0 0
1 77 VAL QG 25 no 100.0 89.4 23.606 26.410 2.804 30 8 no 0.336 0 0
1 78 GLU QB 324 no 100.0 99.2 1.417 1.428 0.011 3 1 no 0.122 0 0
1 78 GLU QG 163 no 100.0 80.0 5.027 6.280 1.253 12 5 no 0.285 0 0
1 79 LEU QB 146 no 100.0 98.0 5.837 5.955 0.118 13 5 no 0.285 0 0
1 79 LEU QD 35 no 100.0 98.3 28.389 28.890 0.501 26 8 no 0.188 0 0
1 80 PHE QB 30 yes 100.0 95.3 4.371 4.587 0.216 27 7 no 0.336 0 0
1 81 ASN QB 299 no 60.0 88.0 1.350 1.535 0.185 4 1 yes 1.587 11 12
1 82 GLN QB 209 no 100.0 100.0 2.966 2.966 0.000 9 2 no 0.019 0 0
1 82 GLN QG 198 no 100.0 99.0 6.884 6.956 0.072 10 3 no 0.210 0 0
1 83 LEU QB 172 yes 100.0 95.5 1.735 1.816 0.081 12 8 no 0.339 0 0
1 83 LEU QD 6 no 100.0 95.0 24.042 25.308 1.266 60 26 yes 1.204 1 2
1 84 PRO QB 120 no 100.0 99.4 6.099 6.135 0.036 15 9 no 0.146 0 0
1 84 PRO QD 41 yes 100.0 94.8 2.202 2.322 0.121 24 14 no 0.101 0 0
1 84 PRO QG 201 no 100.0 98.3 3.112 3.165 0.053 10 7 no 0.207 0 0
1 85 GLN QB 227 no 100.0 98.2 5.114 5.211 0.096 8 1 no 0.270 0 0
1 85 GLN QG 341 no 75.0 42.9 0.713 1.660 0.947 2 1 yes 1.429 10 10
1 86 GLU QG 208 no 100.0 92.4 7.155 7.743 0.588 9 2 yes 1.575 5 5
1 87 LEU QB 27 yes 100.0 67.9 0.591 0.870 0.279 29 12 no 0.854 0 8
1 87 LEU QD 14 no 100.0 96.1 38.753 40.320 1.567 43 19 no 0.227 0 0
1 88 ASN QB 152 yes 100.0 91.2 3.479 3.814 0.335 12 1 yes 1.240 4 4
1 89 ASP QB 323 no 80.0 44.3 0.384 0.868 0.484 3 1 no 0.937 0 10
1 91 GLN QE 223 yes 95.0 96.1 0.708 0.737 0.029 9 6 no 0.318 0 0
1 91 GLN QG 236 no 50.0 30.0 0.119 0.395 0.276 8 5 no 0.854 0 10
1 92 ARG QB 249 no 100.0 99.1 6.536 6.592 0.056 7 3 no 0.239 0 0
1 92 ARG QD 219 no 100.0 99.3 3.610 3.637 0.027 9 5 no 0.234 0 0
1 92 ARG QG 57 no 100.0 99.2 1.953 1.968 0.015 20 11 no 0.154 0 0
1 93 ARG QB 84 no 100.0 79.3 12.229 15.413 3.184 17 7 no 0.185 0 0
1 93 ARG QD 33 no 100.0 97.2 4.349 4.473 0.125 27 14 no 0.344 0 0
1 93 ARG QG 118 yes 100.0 98.4 3.191 3.242 0.051 15 6 no 0.186 0 0
1 95 LYS QB 123 yes 95.0 86.4 1.005 1.162 0.158 15 10 no 0.853 0 2
1 95 LYS QD 51 no 100.0 27.1 0.383 1.412 1.029 21 11 no 0.593 0 1
1 95 LYS QE 24 no 100.0 78.6 6.496 8.268 1.772 31 18 no 0.563 0 1
1 95 LYS QG 353 no 10.0 100.0 0.003 0.003 0.000 1 1 no 0.000 0 0
1 97 LEU QB 181 no 100.0 97.7 4.259 4.358 0.100 11 4 no 0.301 0 0
1 97 LEU QD 83 no 100.0 97.0 23.471 24.189 0.717 17 7 no 0.176 0 0
1 98 LEU QB 60 no 100.0 99.1 2.460 2.482 0.022 19 5 no 0.154 0 0
1 98 LEU QD 32 no 100.0 99.4 12.840 12.917 0.077 27 11 no 0.205 0 0
1 100 VAL QG 8 no 100.0 92.5 37.962 41.059 3.097 48 19 no 0.257 0 0
1 101 GLU QG 262 no 95.0 91.0 1.856 2.040 0.184 6 1 yes 1.590 1 3
1 102 ILE QG 42 yes 100.0 100.0 2.259 2.260 0.001 23 6 no 0.060 0 0
1 103 LYS QD 122 no 100.0 96.3 2.671 2.774 0.103 15 10 no 0.192 0 0
1 103 LYS QE 138 no 85.0 86.7 4.044 4.666 0.622 14 12 yes 1.249 5 6
1 103 LYS QG 31 no 100.0 67.8 11.170 16.473 5.302 27 11 no 0.268 0 0
1 104 LEU QB 177 no 100.0 99.7 2.116 2.122 0.006 11 3 no 0.155 0 0
1 104 LEU QD 15 no 100.0 98.0 25.610 26.136 0.527 42 12 no 0.923 0 1
1 106 GLN QB 322 no 100.0 99.6 3.199 3.212 0.014 3 1 no 0.185 0 0
1 106 GLN QE 162 yes 100.0 98.5 2.424 2.461 0.037 12 5 no 0.191 0 0
1 106 GLN QG 68 yes 100.0 89.4 3.063 3.425 0.362 18 5 no 0.444 0 0
1 107 LYS QB 217 no 100.0 99.8 2.225 2.229 0.004 9 4 no 0.108 0 0
1 107 LYS QD 230 no 100.0 96.1 1.566 1.630 0.063 8 3 no 0.205 0 0
1 107 LYS QE 226 no 95.0 87.2 2.860 3.281 0.421 8 1 yes 1.773 3 3
1 107 LYS QG 169 no 100.0 97.7 2.989 3.061 0.072 12 7 no 0.239 0 0
1 108 ASP QB 126 yes 100.0 98.2 4.506 4.588 0.082 14 3 no 0.267 0 0
1 109 PHE QB 102 no 100.0 95.2 3.580 3.762 0.182 16 5 no 0.085 0 0
1 111 GLY QA 65 yes 100.0 94.0 5.671 6.030 0.359 19 10 yes 1.224 3 3
1 113 GLN QB 171 no 100.0 99.2 6.224 6.272 0.048 12 8 no 0.192 0 0
1 113 GLN QE 222 no 100.0 99.4 4.751 4.782 0.031 9 6 no 0.174 0 0
1 113 GLN QG 136 yes 100.0 98.7 5.699 5.776 0.076 14 7 no 0.262 0 0
1 114 ASN QB 64 yes 100.0 93.6 10.758 11.499 0.741 19 8 no 0.270 0 0
1 114 ASN QD 329 yes 95.0 96.1 0.550 0.573 0.022 3 2 no 0.463 0 0
1 115 LEU QB 61 no 100.0 31.9 1.243 3.902 2.658 19 6 no 0.126 0 0
1 115 LEU QD 22 no 100.0 85.3 21.865 25.624 3.759 34 17 no 0.254 0 0
1 116 LEU QB 101 yes 100.0 98.1 1.224 1.247 0.023 16 5 no 0.165 0 0
1 116 LEU QD 3 no 100.0 94.5 49.838 52.711 2.873 66 30 no 0.364 0 0
1 118 LYS QB 248 no 100.0 100.0 1.993 1.993 0.000 7 3 no 0.027 0 0
1 118 LYS QD 328 no 100.0 100.0 2.790 2.790 0.000 3 2 no 0.031 0 0
1 118 LYS QE 246 no 100.0 99.9 2.405 2.408 0.002 7 2 no 0.463 0 0
1 118 LYS QG 279 no 100.0 98.3 1.486 1.512 0.026 5 2 no 0.165 0 0
1 119 ILE QG 207 yes 100.0 99.1 3.441 3.471 0.030 9 2 no 0.185 0 0
1 121 PRO QB 37 no 100.0 88.0 2.566 2.915 0.349 25 12 no 0.216 0 0
1 121 PRO QD 55 yes 100.0 97.7 3.050 3.120 0.071 20 7 no 0.210 0 0
1 121 PRO QG 45 yes 100.0 92.3 5.974 6.469 0.495 23 9 no 0.291 0 0
1 123 ASP QB 75 no 100.0 96.8 4.274 4.415 0.141 18 7 no 0.392 0 0
1 124 LEU QB 327 no 100.0 100.0 0.175 0.175 0.000 3 2 no 0.000 0 0
1 124 LEU QD 1 no 100.0 95.8 31.861 33.273 1.412 69 28 no 0.392 0 0
1 125 GLU QB 114 yes 75.0 8.0 0.142 1.772 1.631 15 5 yes 0.905 0 40
1 125 GLU QG 135 no 95.0 69.3 0.854 1.233 0.379 14 7 yes 1.738 1 1
1 126 GLN QB 161 no 100.0 97.4 5.457 5.602 0.146 12 5 no 0.253 0 0
1 126 GLN QE 239 no 100.0 99.3 2.438 2.455 0.017 8 7 no 0.143 0 0
1 126 GLN QG 310 no 100.0 97.6 0.906 0.929 0.023 4 3 no 0.196 0 0
1 127 ASN QB 92 no 100.0 96.1 4.559 4.743 0.184 17 9 yes 1.136 2 20
1 127 ASN QD 266 no 100.0 99.7 1.324 1.329 0.005 6 3 no 0.109 0 0
1 128 GLN QB 188 yes 100.0 98.1 1.016 1.036 0.020 11 7 no 0.222 0 0
1 129 GLN QB 71 no 100.0 90.6 3.379 3.729 0.350 18 6 no 0.092 0 0
1 129 GLN QG 77 no 100.0 95.4 2.316 2.427 0.111 18 9 no 0.337 0 0
1 132 TYR QB 63 yes 100.0 99.4 2.675 2.690 0.015 19 8 no 0.158 0 0
1 133 TRP QB 244 no 100.0 100.0 0.219 0.219 0.000 7 1 no 0.000 0 0
1 134 GLN QG 319 no 55.0 30.0 0.083 0.278 0.195 3 0 yes 0.838 0 10
1 136 LYS QB 34 no 100.0 87.5 6.068 6.934 0.865 26 7 no 0.257 0 0
1 136 LYS QD 150 yes 100.0 97.7 6.797 6.958 0.160 13 7 yes 1.080 1 1
1 136 LYS QE 44 yes 100.0 68.1 3.545 5.207 1.662 23 9 yes 1.166 1 1
1 136 LYS QG 168 yes 100.0 98.5 11.101 11.266 0.164 12 6 no 0.285 0 0
1 138 ASP QB 113 yes 100.0 97.6 1.320 1.352 0.032 15 5 no 0.194 0 0
1 140 SER QB 58 no 100.0 86.1 12.114 14.065 1.950 19 3 no 0.194 0 0
1 141 GLN QB 119 yes 100.0 93.1 4.745 5.098 0.353 15 9 no 0.235 0 0
1 141 GLN QE 235 yes 100.0 97.9 0.939 0.959 0.020 8 5 no 0.179 0 0
1 141 GLN QG 39 no 100.0 86.3 3.838 4.447 0.609 24 10 no 0.317 0 0
1 142 GLY QA 232 no 100.0 88.4 0.633 0.716 0.083 8 4 no 0.292 0 0
1 143 ARG QB 245 yes 100.0 99.0 5.856 5.914 0.058 7 2 no 0.184 0 0
1 143 ARG QD 287 no 100.0 99.7 1.573 1.578 0.005 5 3 no 0.126 0 0
1 143 ARG QG 142 yes 100.0 77.0 0.428 0.555 0.127 13 3 no 0.317 0 0
1 144 PRO QB 286 no 100.0 86.5 4.874 5.633 0.759 5 3 no 0.072 0 0
1 144 PRO QD 151 no 100.0 71.8 3.493 4.863 1.370 13 9 no 0.432 0 0
1 144 PRO QG 313 no 100.0 100.0 0.138 0.138 0.000 4 4 no 0.000 0 0
1 145 SER QB 318 no 60.0 65.7 0.500 0.761 0.261 3 0 no 0.942 0 8
1 146 ILE QG 128 no 100.0 98.9 4.489 4.538 0.049 14 4 no 0.241 0 0
1 147 ASP QB 278 no 95.0 96.1 7.867 8.184 0.317 5 2 yes 1.416 1 4
1 148 LEU QD 26 no 100.0 99.3 28.654 28.861 0.207 29 5 no 0.363 0 0
1 149 LEU QB 160 yes 100.0 99.9 1.954 1.956 0.002 12 5 no 0.087 0 0
1 149 LEU QD 7 no 100.0 96.4 27.765 28.792 1.027 48 16 no 0.676 0 6
1 150 ARG QB 274 no 50.0 28.8 0.026 0.090 0.064 5 1 no 0.873 0 1
1 150 ARG QD 100 no 55.0 37.4 0.252 0.672 0.420 16 5 no 0.934 0 14
1 152 LEU QB 306 yes 100.0 100.0 0.191 0.191 0.000 4 2 no 0.000 0 0
1 152 LEU QD 11 no 100.0 97.0 16.885 17.415 0.530 44 7 no 0.318 0 0
1 153 ILE QG 95 yes 95.0 83.7 0.343 0.410 0.067 16 1 no 0.344 0 0
1 155 GLN QB 336 yes 100.0 99.9 2.444 2.446 0.001 2 0 no 0.100 0 0
1 155 GLN QG 194 yes 100.0 99.2 4.164 4.199 0.035 10 2 no 0.166 0 0
1 157 PRO QB 216 no 100.0 94.3 1.397 1.482 0.084 9 4 no 0.238 0 0
1 157 PRO QD 159 yes 95.0 84.4 0.223 0.264 0.041 12 5 no 0.418 0 0
1 158 LEU QB 197 yes 100.0 95.5 0.293 0.307 0.014 10 3 no 0.151 0 0
1 158 LEU QD 10 no 100.0 98.7 28.081 28.454 0.372 46 14 no 0.418 0 0
1 159 LEU QB 107 no 100.0 98.2 2.529 2.575 0.046 16 8 no 0.169 0 0
1 159 LEU QD 19 no 100.0 96.1 21.595 22.478 0.883 37 20 no 0.690 0 3
1 160 GLY QA 74 yes 100.0 12.8 0.321 2.508 2.187 18 7 yes 1.391 20 20
1 162 LYS QB 298 no 100.0 98.4 3.647 3.707 0.060 4 1 no 0.266 0 0
1 162 LYS QD 309 no 60.0 21.9 0.437 2.000 1.562 4 3 no 0.919 0 8
1 162 LYS QE 308 no 70.0 8.4 0.103 1.217 1.114 4 3 yes 1.683 2 2
1 162 LYS QG 206 no 55.0 71.9 0.669 0.930 0.261 9 2 no 0.708 0 9
1 163 GLU QB 134 yes 100.0 97.8 0.978 0.999 0.022 14 7 no 0.155 0 0
1 163 GLU QG 29 no 100.0 78.3 9.636 12.307 2.671 28 18 yes 1.690 20 23
1 164 LYS QB 154 no 100.0 97.4 5.690 5.845 0.154 12 3 no 0.414 0 0
1 164 LYS QE 200 no 100.0 98.0 3.572 3.645 0.073 10 7 no 0.298 0 0
1 164 LYS QG 211 no 100.0 99.4 8.419 8.466 0.047 9 3 no 0.166 0 0
1 165 GLN QB 297 no 100.0 95.0 0.115 0.121 0.006 4 1 no 0.128 0 0
1 165 GLN QG 350 no 85.0 41.8 0.008 0.019 0.011 1 0 no 0.455 0 0
1 166 GLN QB 228 yes 100.0 91.4 0.113 0.124 0.011 8 2 no 0.119 0 0
1 166 GLN QE 202 yes 85.0 64.9 0.446 0.687 0.241 10 9 no 0.690 0 3
1 166 GLN QG 296 no 100.0 96.3 4.283 4.449 0.166 4 1 no 0.333 0 0
1 167 ASN QB 143 no 100.0 99.8 2.439 2.444 0.005 13 4 no 0.122 0 0
1 168 ILE QG 139 yes 100.0 99.7 2.730 2.738 0.008 13 0 no 0.120 0 0
1 169 ASP QB 203 yes 100.0 98.9 1.373 1.388 0.015 9 0 no 0.170 0 0
1 172 TRP QB 247 yes 100.0 100.0 1.650 1.650 0.000 7 3 no 0.000 0 0
1 173 GLN QB 257 no 100.0 94.5 0.553 0.585 0.032 6 0 no 0.190 0 0
1 173 GLN QE 265 no 100.0 92.8 1.391 1.499 0.108 6 3 no 0.615 0 3
1 173 GLN QG 252 no 100.0 100.0 7.189 7.190 0.001 7 4 no 0.081 0 0
1 175 LEU QB 49 no 100.0 88.5 0.986 1.114 0.128 21 9 no 0.379 0 0
1 175 LEU QD 4 no 100.0 96.2 64.749 67.286 2.537 64 33 no 0.389 0 0
1 176 SER QB 53 yes 80.0 42.5 0.213 0.501 0.288 20 5 no 0.757 0 11
1 177 SER QB 243 no 45.0 40.4 0.706 1.748 1.041 7 1 yes 1.492 11 12
1 178 MET QB 36 no 100.0 92.5 3.776 4.081 0.305 26 11 no 0.401 0 0
1 178 MET QG 20 no 100.0 71.0 10.301 14.510 4.209 36 16 no 0.215 0 0
1 180 GLN QB 89 yes 100.0 83.6 4.326 5.173 0.847 17 8 no 0.227 0 0
1 180 GLN QE 224 yes 95.0 90.6 2.956 3.263 0.307 9 7 no 0.694 0 1
1 180 GLN QG 182 yes 100.0 99.4 11.722 11.788 0.066 11 5 no 0.204 0 0
1 181 GLU QB 231 no 100.0 98.6 5.020 5.091 0.072 8 4 no 0.242 0 0
1 181 GLU QG 109 no 100.0 55.9 5.885 10.532 4.646 16 11 no 0.204 0 0
1 182 GLN QB 81 yes 100.0 94.5 6.500 6.878 0.378 17 4 no 0.528 0 2
1 182 GLN QE 285 yes 90.0 92.3 3.239 3.508 0.269 5 3 yes 1.635 2 2
1 182 GLN QG 167 yes 75.0 52.6 2.572 4.894 2.322 12 6 yes 1.319 8 23
1 184 ASN QB 317 no 100.0 100.0 1.636 1.636 0.000 3 0 no 0.010 0 0
1 184 ASN QD 215 yes 100.0 94.9 3.321 3.499 0.177 9 4 no 0.097 0 0
1 186 LEU QB 141 yes 100.0 93.0 0.222 0.239 0.017 13 2 no 0.106 0 0
1 186 LEU QD 18 no 100.0 98.6 11.046 11.200 0.154 37 4 no 0.241 0 0
1 187 VAL QG 291 no 60.0 19.5 0.002 0.009 0.007 4 0 no 0.095 0 0
1 188 ILE QG 191 no 100.0 98.6 1.558 1.579 0.022 10 0 no 0.191 0 0
1 189 ASN QB 180 no 60.0 60.3 0.571 0.948 0.377 11 4 yes 1.231 12 13
1 189 ASN QD 277 no 80.0 85.1 0.285 0.335 0.050 5 2 no 0.236 0 0
1 191 ASP QB 270 no 85.0 86.5 1.100 1.272 0.172 5 0 no 0.795 0 6
1 192 GLU QG 52 no 100.0 97.6 4.553 4.663 0.110 20 3 no 0.327 0 0
1 193 ASN QB 149 yes 80.0 52.6 0.889 1.691 0.802 13 6 yes 1.231 4 10
1 193 ASN QD 234 no 100.0 91.3 4.347 4.759 0.412 8 5 yes 1.034 3 7
1 194 ILE QG 70 no 100.0 57.0 1.757 3.081 1.324 18 6 yes 1.151 2 4
1 195 LEU QB 156 yes 100.0 99.1 0.584 0.590 0.005 12 4 no 0.099 0 0
1 195 LEU QD 13 no 100.0 96.0 24.659 25.687 1.028 43 7 no 0.934 0 7
1 196 GLN QB 316 yes 100.0 98.5 1.265 1.284 0.019 3 0 no 0.179 0 0
1 196 GLN QE 261 no 100.0 89.6 1.641 1.830 0.190 6 1 no 0.414 0 0
1 196 GLN QG 295 no 100.0 100.0 1.634 1.634 0.000 4 1 no 0.000 0 0
1 197 GLY QA 140 no 100.0 98.5 2.142 2.175 0.033 13 1 no 0.235 0 0
1 198 TRP QB 176 yes 100.0 96.3 1.274 1.323 0.049 11 3 no 0.231 0 0
1 199 LEU QB 131 no 100.0 99.6 2.731 2.741 0.010 14 6 no 0.063 0 0
1 199 LEU QD 9 no 100.0 93.0 36.530 39.279 2.749 47 17 yes 1.505 20 40
1 200 ASP QB 97 no 100.0 98.1 2.215 2.257 0.042 16 4 no 0.183 0 0
1 201 LEU QB 76 yes 100.0 100.0 0.133 0.133 0.000 18 8 no 0.000 0 0
1 201 LEU QD 5 no 100.0 97.6 49.493 50.701 1.208 61 24 no 0.308 0 0
1 202 GLN QB 340 no 100.0 100.0 1.831 1.831 0.001 2 1 no 0.096 0 0
1 202 GLN QE 48 yes 100.0 97.0 1.838 1.895 0.057 22 15 no 0.206 0 0
1 202 GLN QG 91 yes 100.0 98.2 1.517 1.546 0.028 17 9 no 0.179 0 0
1 203 ARG QB 148 no 100.0 93.7 2.806 2.995 0.189 13 6 no 0.809 0 2
1 203 ARG QD 186 no 90.0 35.5 2.431 6.838 4.407 11 6 yes 1.924 26 29
1 203 ARG QG 145 no 100.0 67.2 3.656 5.439 1.782 13 5 no 0.343 0 0
1 204 VAL QG 17 no 100.0 99.1 36.142 36.463 0.321 38 19 no 0.299 0 0
1 205 TRP QB 110 no 100.0 100.0 0.661 0.661 0.000 15 3 no 0.000 0 0
1 206 PHE QB 111 yes 100.0 42.6 1.178 2.765 1.587 15 4 no 0.694 0 1
1 207 ASP QB 193 no 100.0 97.4 0.537 0.551 0.014 10 1 no 0.188 0 0
1 208 ASN QB 273 no 100.0 100.0 0.165 0.165 0.000 5 1 no 0.003 0 0
1 209 ARG QB 117 no 100.0 99.3 2.714 2.732 0.018 15 6 no 0.006 0 0
1 209 ARG QD 133 yes 80.0 43.1 0.225 0.521 0.297 14 7 yes 1.484 2 4
1 209 ARG QG 40 yes 90.0 84.6 3.814 4.508 0.694 24 12 yes 1.693 4 6
1 210 ASN QB 276 no 60.0 55.1 0.534 0.968 0.434 5 2 no 0.284 0 0
1 210 ASN QD 321 yes 100.0 95.6 0.499 0.522 0.023 3 1 no 0.284 0 0
1 211 ASP QB 158 no 100.0 97.8 1.590 1.626 0.036 12 5 no 0.231 0 0
1 212 PRO QB 196 yes 100.0 99.3 3.911 3.938 0.027 10 3 no 0.138 0 0
1 212 PRO QD 88 no 100.0 88.3 0.801 0.907 0.106 17 8 no 0.261 0 0
1 212 PRO QG 78 no 100.0 92.2 7.979 8.652 0.673 18 10 no 0.223 0 0
1 213 ASP QB 242 no 80.0 11.0 0.014 0.123 0.110 7 1 no 0.768 0 1
1 214 MET QB 339 yes 100.0 100.0 0.675 0.675 0.000 2 1 no 0.016 0 0
1 214 MET QG 99 no 100.0 93.7 3.229 3.447 0.218 16 5 no 0.289 0 0
1 215 MET QB 127 yes 100.0 99.8 8.861 8.874 0.013 14 4 no 0.144 0 0
1 215 MET QG 125 no 100.0 100.0 1.966 1.966 0.000 14 3 no 0.049 0 0
1 216 LYS QB 284 no 100.0 98.4 3.096 3.146 0.049 5 3 no 0.244 0 0
1 216 LYS QD 260 no 100.0 99.5 5.118 5.145 0.027 6 1 no 0.161 0 0
1 216 LYS QE 352 yes 100.0 99.7 0.216 0.217 0.001 1 1 no 0.079 0 0
1 216 LYS QG 82 yes 100.0 91.2 4.818 5.281 0.463 17 7 no 0.621 0 4
1 218 GLY QA 47 no 100.0 96.9 2.070 2.136 0.066 22 9 no 0.202 0 0
1 219 ILE QG 56 yes 100.0 99.9 0.839 0.839 0.001 20 9 no 0.053 0 0
1 221 ASP QB 87 yes 100.0 97.3 4.331 4.453 0.122 17 8 no 0.283 0 0
1 222 TRP QB 73 yes 100.0 8.8 0.147 1.663 1.516 18 7 yes 0.660 0 18
1 223 GLN QB 112 yes 100.0 99.2 4.562 4.599 0.037 15 5 no 0.179 0 0
1 223 GLN QG 69 no 100.0 62.2 3.044 4.896 1.852 18 6 no 0.310 0 0
1 224 LYS QB 305 yes 100.0 99.5 0.573 0.575 0.003 4 2 no 0.000 0 0
1 224 LYS QD 304 yes 100.0 99.9 3.418 3.421 0.003 4 2 no 0.075 0 0
1 224 LYS QE 326 no 35.0 18.2 0.231 1.266 1.035 3 2 yes 1.221 6 21
1 224 LYS QG 210 no 100.0 81.5 4.018 4.929 0.911 9 3 yes 1.219 7 14
1 225 ARG QB 62 yes 100.0 98.4 2.223 2.259 0.036 19 7 no 0.219 0 0
1 225 ARG QD 90 yes 95.0 76.4 0.773 1.012 0.239 17 9 no 0.835 0 3
1 225 ARG QG 86 no 65.0 4.9 0.217 4.404 4.186 17 8 yes 1.298 32 80
1 226 TYR QB 175 yes 100.0 99.3 0.597 0.601 0.004 11 3 no 0.076 0 0
1 227 PRO QB 170 yes 100.0 86.4 0.296 0.342 0.046 12 8 no 0.261 0 0
1 227 PRO QD 28 yes 100.0 51.4 3.138 6.112 2.973 28 14 no 0.669 0 8
1 227 PRO QG 189 yes 100.0 99.9 2.120 2.122 0.002 11 9 no 0.942 0 6
1 228 ASN QB 214 yes 100.0 77.7 1.173 1.510 0.337 9 4 no 0.942 0 6
1 228 ASN QD 187 yes 100.0 97.5 3.547 3.637 0.090 11 7 no 0.394 0 0
1 229 ASN QB 59 no 40.0 3.9 0.015 0.389 0.374 19 5 no 0.742 0 8
1 230 PRO QB 185 yes 100.0 61.8 2.328 3.765 1.437 11 6 yes 1.884 8 8
1 230 PRO QD 50 no 45.0 12.2 0.059 0.481 0.423 21 10 no 0.525 0 3
1 230 PRO QG 98 yes 100.0 94.9 1.373 1.447 0.074 16 5 no 0.237 0 0
1 231 GLY QA 190 no 100.0 97.0 0.388 0.400 0.012 10 0 no 0.178 0 0
1 233 LYS QB 241 no 100.0 95.8 2.350 2.453 0.103 7 1 no 0.361 0 0
1 233 LYS QD 272 no 60.0 36.9 1.016 2.753 1.736 5 1 yes 1.675 11 14
1 233 LYS QE 335 no 70.0 66.8 1.083 1.621 0.538 2 0 yes 1.747 11 14
1 233 LYS QG 259 no 100.0 63.2 0.081 0.128 0.047 6 1 no 0.350 0 0
1 234 MET QB 213 no 100.0 98.8 4.155 4.207 0.052 9 4 no 0.216 0 0
1 234 MET QG 166 no 100.0 99.1 5.023 5.068 0.046 12 6 no 0.178 0 0
1 235 LEU QB 130 no 100.0 98.9 4.981 5.039 0.058 14 6 no 0.227 0 0
1 235 LEU QD 23 no 100.0 96.1 22.162 23.064 0.902 33 6 no 0.346 0 0
1 236 PRO QB 165 no 100.0 67.5 0.432 0.640 0.208 12 6 no 0.389 0 0
1 238 GLN QB 155 yes 100.0 100.0 0.756 0.756 0.000 12 4 no 0.029 0 0
1 238 GLN QE 218 yes 100.0 97.7 1.879 1.923 0.044 9 5 no 0.184 0 0
1 238 GLN QG 96 yes 75.0 17.5 0.219 1.250 1.031 16 4 no 0.680 0 17
1 239 LEU QB 294 no 100.0 97.9 1.597 1.632 0.034 4 1 no 0.211 0 0
1 239 LEU QD 2 no 100.0 92.1 43.331 47.061 3.730 68 21 no 0.680 0 5
1 240 VAL QG 103 no 100.0 99.7 26.721 26.805 0.084 16 6 no 0.273 0 0
1 241 ASN QB 212 no 100.0 93.7 8.463 9.037 0.573 9 4 no 0.679 0 2
1 241 ASN QD 271 yes 100.0 99.8 3.640 3.647 0.007 5 1 no 0.128 0 0
1 242 VAL QG 21 no 100.0 91.0 35.910 39.464 3.553 35 14 no 0.345 0 0
1 243 LYS QB 116 no 100.0 98.3 10.881 11.072 0.191 15 6 no 0.340 0 0
1 243 LYS QD 349 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 243 LYS QE 303 no 65.0 53.2 0.650 1.223 0.573 4 2 no 0.771 0 7
1 243 LYS QG 221 no 100.0 85.0 3.672 4.320 0.648 9 6 yes 1.233 7 7
1 245 PHE QB 105 no 100.0 84.8 7.385 8.709 1.325 16 7 yes 1.724 8 12
1 246 LYS QB 174 no 100.0 99.3 5.894 5.936 0.042 11 3 no 0.198 0 0
1 246 LYS QD 333 no 70.0 57.5 2.210 3.841 1.631 3 3 yes 1.381 8 14
1 246 LYS QE 345 no 20.0 18.3 0.000 0.000 0.000 2 2 no 0.055 0 0
1 246 LYS QG 320 yes 95.0 97.1 0.827 0.851 0.024 3 1 no 0.267 0 0
1 247 PRO QB 315 yes 100.0 98.8 0.433 0.439 0.005 3 0 no 0.115 0 0
1 247 PRO QD 312 no 60.0 62.3 0.623 1.000 0.377 4 4 yes 0.940 0 14
1 247 PRO QG 314 yes 100.0 99.6 0.483 0.485 0.002 3 0 no 0.053 0 0
1 249 SER QB 348 no 60.0 66.1 0.064 0.096 0.033 1 0 no 0.469 0 0
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