NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
500449 |
2la3   |
17501 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2la3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 266
_Stereo_assign_list.Swap_count 64
_Stereo_assign_list.Swap_percentage 24.1
_Stereo_assign_list.Deassign_count 72
_Stereo_assign_list.Deassign_percentage 27.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 243.392
_Stereo_assign_list.Total_e_high_states 597.964
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 2 MET QB 245 no 95.0 97.9 0.181 0.184 0.004 4 0 no 0.268 0 0
1 3 ASN QB 124 no 75.0 55.5 0.353 0.636 0.283 10 2 yes 1.086 2 8
1 3 ASN QD 175 no 100.0 99.0 1.214 1.227 0.013 8 2 no 0.129 0 0
1 5 VAL QG 40 no 40.0 2.4 0.072 3.030 2.959 17 4 yes 1.935 23 31
1 6 LYS QB 170 yes 100.0 99.6 2.618 2.627 0.010 8 1 no 0.098 0 0
1 7 ASN QB 70 no 95.0 93.1 1.448 1.555 0.107 14 7 no 0.378 0 0
1 7 ASN QD 57 no 100.0 99.6 1.560 1.567 0.007 15 8 no 0.262 0 0
1 8 LYS QG 69 no 65.0 5.0 0.039 0.781 0.742 14 6 yes 1.520 5 8
1 9 GLN QB 112 yes 90.0 97.5 0.412 0.423 0.011 11 5 no 0.262 0 0
1 9 GLN QE 157 no 55.0 7.1 0.085 1.201 1.116 9 4 yes 1.387 1 2
1 9 GLN QG 239 no 90.0 63.2 2.500 3.955 1.454 5 4 no 0.673 0 1
1 10 GLU QB 99 no 100.0 82.3 6.210 7.547 1.337 12 4 no 0.378 0 0
1 10 GLU QG 151 no 95.0 70.0 0.124 0.178 0.053 9 3 no 0.959 0 1
1 11 ILE QG 65 yes 95.0 37.6 1.829 4.866 3.037 14 4 yes 1.221 1 2
1 12 LEU QB 130 yes 100.0 99.4 1.194 1.201 0.008 10 3 no 0.093 0 0
1 12 LEU QD 5 no 55.0 5.1 0.537 10.451 9.914 35 15 yes 2.365 62 127
1 13 GLU QB 222 no 100.0 94.0 0.146 0.156 0.009 6 2 no 0.085 0 0
1 13 GLU QG 201 no 55.0 39.5 0.007 0.017 0.010 7 2 no 0.185 0 0
1 15 PHE QB 31 no 100.0 83.5 2.096 2.510 0.414 18 4 no 0.084 0 0
1 16 ARG QD 231 no 55.0 75.1 0.418 0.557 0.139 5 0 yes 1.321 1 2
1 16 ARG QG 193 no 30.0 89.3 0.102 0.114 0.012 7 0 no 0.242 0 0
1 17 GLU QB 142 no 95.0 88.5 0.405 0.458 0.053 9 1 no 0.698 0 1
1 17 GLU QG 213 no 95.0 94.3 0.311 0.329 0.019 6 0 no 0.544 0 1
1 18 SER QB 54 no 100.0 95.6 1.367 1.430 0.063 15 6 no 0.166 0 0
1 19 PRO QB 212 no 100.0 99.2 1.314 1.324 0.010 6 0 no 0.084 0 0
1 19 PRO QD 230 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 19 PRO QG 244 no 75.0 35.8 0.010 0.028 0.018 4 0 no 0.195 0 0
1 21 MET QB 45 no 100.0 99.7 2.414 2.421 0.007 16 4 no 0.086 0 0
1 22 MET QG 74 no 80.0 60.6 0.067 0.110 0.043 13 0 no 0.639 0 1
1 24 ILE QG 73 no 95.0 94.6 2.086 2.204 0.119 13 0 yes 1.015 1 3
1 25 LEU QB 156 no 100.0 100.0 0.084 0.084 0.000 9 4 no 0.575 0 2
1 25 LEU QD 129 no 95.0 33.5 0.410 1.224 0.814 10 3 yes 1.906 3 3
1 27 ILE QG 192 yes 100.0 100.0 0.576 0.576 0.000 7 0 no 0.003 0 0
1 28 ILE QG 221 no 30.0 98.8 0.049 0.049 0.001 6 1 no 0.061 0 0
1 29 ARG QD 27 no 60.0 35.2 0.582 1.654 1.072 19 10 yes 1.296 4 22
1 29 ARG QG 121 no 45.0 19.0 0.349 1.843 1.494 10 1 yes 1.366 3 11
1 30 ASP QB 169 yes 100.0 99.2 1.025 1.033 0.009 8 1 no 0.151 0 0
1 31 LEU QB 42 no 100.0 99.4 1.260 1.268 0.008 17 7 no 0.084 0 0
1 31 LEU QD 18 yes 75.0 62.9 1.115 1.772 0.657 22 6 yes 1.149 5 10
1 32 GLY QA 260 yes 100.0 99.1 0.531 0.535 0.005 2 0 no 0.087 0 0
1 33 LEU QB 58 no 95.0 88.8 0.267 0.301 0.034 15 10 no 0.333 0 0
1 33 LEU QD 8 yes 95.0 88.7 5.048 5.691 0.643 32 17 yes 1.202 4 17
1 34 LYS QB 211 no 75.0 70.5 0.082 0.116 0.034 6 0 no 0.586 0 2
1 34 LYS QD 198 yes 90.0 48.3 0.198 0.411 0.212 7 1 yes 1.268 3 4
1 34 LYS QG 164 no 70.0 43.2 0.355 0.823 0.468 8 0 yes 1.429 4 6
1 35 ASP QB 182 no 95.0 85.7 0.136 0.158 0.023 8 4 no 0.631 0 1
1 36 SER QB 26 no 90.0 88.5 1.710 1.933 0.223 19 10 yes 1.237 2 2
1 37 TRP QB 237 no 95.0 95.9 1.721 1.794 0.073 5 1 yes 1.201 1 1
1 38 LEU QB 111 no 100.0 91.1 1.440 1.581 0.141 11 5 no 0.411 0 0
1 38 LEU QD 4 no 55.0 2.6 0.261 9.868 9.608 38 12 yes 1.903 45 112
1 41 GLY QA 150 no 100.0 80.5 1.260 1.566 0.306 9 3 no 0.087 0 0
1 42 SER QB 33 no 55.0 4.8 0.172 3.561 3.389 18 6 no 0.426 0 0
1 43 VAL QG 7 no 55.0 26.6 3.247 12.187 8.940 33 11 yes 2.657 66 119
1 44 ARG QB 155 yes 95.0 67.2 0.811 1.207 0.396 9 4 no 0.072 0 0
1 44 ARG QD 253 no 90.0 97.5 0.653 0.670 0.017 3 0 no 0.519 0 1
1 44 ARG QG 138 yes 100.0 99.2 0.976 0.983 0.007 9 0 no 0.122 0 0
1 45 ASN QB 229 no 100.0 100.0 0.001 0.001 0.000 5 0 no 0.147 0 0
1 45 ASN QD 236 no 80.0 98.0 0.125 0.128 0.003 5 1 no 0.093 0 0
1 46 PHE QB 168 no 100.0 99.6 1.493 1.498 0.005 8 1 no 0.103 0 0
1 47 ILE QG 191 no 100.0 99.7 3.630 3.640 0.011 7 0 no 0.111 0 0
1 48 TRP QB 50 yes 100.0 99.8 3.711 3.719 0.007 15 0 no 0.082 0 0
1 49 ASN QB 56 no 100.0 99.7 1.778 1.783 0.006 15 7 no 0.090 0 0
1 49 ASN QD 134 yes 100.0 98.8 2.431 2.461 0.029 10 4 no 0.084 0 0
1 50 LEU QB 100 no 100.0 98.2 0.422 0.430 0.008 12 5 no 0.104 0 0
1 50 LEU QD 16 no 45.0 2.1 0.216 10.114 9.898 24 10 yes 2.507 58 79
1 51 LEU QB 98 yes 95.0 19.8 0.459 2.316 1.857 12 4 no 0.099 0 0
1 51 LEU QD 14 no 80.0 62.6 16.463 26.282 9.819 27 4 yes 2.613 43 63
1 53 ASP QB 210 no 85.0 69.1 0.038 0.055 0.017 6 0 no 0.356 0 0
1 54 LYS QB 48 yes 100.0 99.1 2.614 2.637 0.023 16 8 no 0.090 0 0
1 54 LYS QE 41 no 85.0 79.9 1.744 2.184 0.440 17 7 yes 1.739 2 7
1 54 LYS QG 91 no 100.0 99.4 1.841 1.852 0.011 12 1 no 0.089 0 0
1 55 SER QB 145 yes 100.0 97.7 0.741 0.758 0.017 9 2 no 0.096 0 0
1 56 PRO QB 32 no 100.0 73.3 6.603 9.003 2.400 18 6 no 0.087 0 0
1 56 PRO QD 81 no 100.0 82.3 3.220 3.911 0.691 13 4 no 0.081 0 0
1 56 PRO QG 64 no 100.0 61.7 5.936 9.622 3.686 14 4 no 0.092 0 0
1 57 PHE QB 149 yes 100.0 99.5 1.397 1.404 0.007 9 3 no 0.089 0 0
1 58 ASP QB 109 no 95.0 75.6 4.668 6.172 1.504 11 3 yes 1.599 1 3
1 59 HIS QB 228 no 80.0 95.8 0.085 0.089 0.004 5 0 no 0.096 0 0
1 60 GLU QB 220 yes 100.0 91.9 1.511 1.645 0.134 6 1 no 0.085 0 0
1 62 ASP QB 197 no 55.0 21.8 0.123 0.564 0.441 7 1 yes 1.060 2 10
1 63 ILE QG 92 no 100.0 97.6 0.222 0.227 0.005 12 2 no 0.093 0 0
1 64 ASP QB 17 no 100.0 58.2 1.227 2.110 0.882 23 2 no 0.105 0 0
1 65 VAL QG 13 no 65.0 57.3 4.174 7.288 3.114 27 4 yes 1.974 43 88
1 66 ILE QG 90 yes 90.0 92.7 0.369 0.398 0.029 12 0 no 0.746 0 1
1 67 PHE QB 29 no 100.0 71.8 3.103 4.322 1.219 19 13 yes 1.203 3 8
1 68 PHE QB 181 yes 95.0 98.1 0.278 0.283 0.005 8 4 no 0.233 0 0
1 69 ASP QB 262 no 85.0 11.9 0.031 0.263 0.232 2 2 no 0.637 0 1
1 70 PRO QB 204 no 100.0 99.1 1.040 1.049 0.009 7 5 no 0.085 0 0
1 70 PRO QD 97 no 100.0 100.0 0.084 0.084 0.000 12 4 no 0.000 0 0
1 70 PRO QG 154 no 100.0 97.7 0.609 0.623 0.014 9 4 no 0.092 0 0
1 71 ASP QB 235 no 100.0 99.9 0.823 0.824 0.001 5 1 no 0.082 0 0
1 72 PHE QB 148 yes 100.0 99.7 1.868 1.874 0.006 9 3 no 0.132 0 0
1 73 SER QB 167 no 100.0 96.4 0.697 0.723 0.026 8 1 no 0.071 0 0
1 74 TYR QB 234 yes 95.0 99.0 0.258 0.260 0.003 5 1 no 0.203 0 0
1 75 GLU QB 219 no 100.0 99.6 0.585 0.588 0.002 6 1 no 0.085 0 0
1 75 GLU QG 158 no 85.0 16.5 0.519 3.137 2.618 9 5 no 0.338 0 0
1 76 GLU QB 190 no 95.0 68.3 0.166 0.243 0.077 7 0 yes 1.036 1 2
1 76 GLU QG 141 yes 95.0 87.9 2.589 2.947 0.358 9 1 no 0.552 0 1
1 78 LEU QB 133 no 60.0 37.3 0.942 2.524 1.582 10 4 yes 0.932 0 33
1 78 LEU QD 22 no 65.0 50.3 3.412 6.781 3.369 20 6 yes 2.562 58 92
1 79 LEU QB 128 yes 100.0 61.5 0.114 0.185 0.071 10 3 no 0.108 0 0
1 79 LEU QD 25 no 60.0 26.8 1.363 5.097 3.733 19 8 yes 1.248 21 72
1 80 LEU QB 259 no 30.0 100.0 0.054 0.054 0.000 2 0 no 0.000 0 0
1 80 LEU QD 63 no 55.0 3.0 0.183 6.021 5.838 14 3 yes 2.071 40 58
1 81 GLU QB 83 no 60.0 4.3 0.108 2.476 2.368 13 5 no 0.921 0 2
1 81 GLU QG 174 yes 75.0 54.9 0.372 0.679 0.307 8 2 no 0.827 0 4
1 82 LYS QB 266 no 75.0 65.6 0.163 0.248 0.085 1 0 no 0.831 0 4
1 82 LYS QD 123 no 100.0 87.0 1.518 1.744 0.226 10 2 no 0.112 0 0
1 82 LYS QG 80 yes 85.0 65.7 0.742 1.128 0.387 13 4 yes 1.176 2 11
1 83 LYS QB 144 no 100.0 94.6 2.532 2.678 0.146 9 2 no 0.052 0 0
1 83 LYS QG 218 no 100.0 99.3 1.302 1.311 0.009 6 1 no 0.111 0 0
1 84 LEU QB 52 no 100.0 99.3 1.401 1.412 0.010 15 1 no 0.104 0 0
1 84 LEU QD 209 no 80.0 88.7 3.663 4.130 0.468 6 0 yes 1.210 5 8
1 85 ARG QB 255 no 95.0 84.6 0.055 0.065 0.010 3 1 no 0.401 0 0
1 85 ARG QD 196 no 75.0 57.9 0.036 0.063 0.026 7 1 no 0.343 0 0
1 86 GLU QB 217 no 100.0 92.3 0.086 0.093 0.007 6 1 no 0.312 0 0
1 86 GLU QG 178 no 100.0 85.5 1.475 1.724 0.250 8 3 no 0.086 0 0
1 87 ASP QB 117 no 40.0 87.1 0.040 0.046 0.006 10 0 no 0.098 0 0
1 88 PHE QB 166 yes 100.0 97.9 0.122 0.125 0.003 8 1 no 0.097 0 0
1 89 PRO QB 258 yes 100.0 100.0 0.233 0.233 0.000 2 0 no 0.000 0 0
1 89 PRO QD 163 no 95.0 100.0 0.240 0.240 0.000 8 0 no 0.000 0 0
1 89 PRO QG 243 no 90.0 87.7 0.010 0.012 0.001 4 0 no 0.067 0 0
1 90 GLN QB 233 no 95.0 92.1 0.037 0.040 0.003 5 1 no 0.299 0 0
1 90 GLN QE 180 no 85.0 99.4 0.513 0.516 0.003 8 4 no 0.083 0 0
1 90 GLN QG 96 yes 100.0 93.1 0.194 0.209 0.014 12 4 no 0.164 0 0
1 91 TYR QB 60 yes 100.0 99.8 2.560 2.565 0.006 14 2 no 0.084 0 0
1 92 GLN QB 68 yes 100.0 51.2 0.332 0.649 0.316 14 6 no 0.287 0 0
1 92 GLN QE 135 yes 100.0 98.5 0.461 0.468 0.007 10 6 no 0.092 0 0
1 92 GLN QG 79 no 100.0 36.2 0.165 0.455 0.290 13 4 no 0.287 0 0
1 93 TRP QB 75 yes 100.0 100.0 1.029 1.029 0.000 13 1 no 0.064 0 0
1 94 GLU QG 51 no 100.0 98.5 0.934 0.948 0.014 15 1 no 0.118 0 0
1 95 LEU QB 53 yes 100.0 97.4 2.058 2.114 0.055 15 4 no 0.921 0 1
1 95 LEU QD 9 no 65.0 45.3 13.260 29.240 15.980 31 11 yes 2.770 90 114
1 96 LYS QB 153 no 20.0 93.2 0.012 0.013 0.001 9 4 no 0.078 0 0
1 96 LYS QD 227 no 45.0 30.6 0.014 0.045 0.031 5 0 no 0.332 0 0
1 96 LYS QE 179 no 55.0 31.2 0.257 0.822 0.566 8 4 yes 1.652 7 13
1 96 LYS QG 127 no 60.0 53.2 0.167 0.313 0.146 10 3 no 0.587 0 5
1 97 ASN QB 106 no 80.0 97.3 0.253 0.260 0.007 11 1 no 0.214 0 0
1 97 ASN QD 24 yes 90.0 51.2 0.941 1.838 0.897 19 7 no 0.930 0 2
1 98 GLN QB 265 no 35.0 100.0 0.049 0.049 0.000 1 0 no 0.000 0 0
1 98 GLN QE 23 no 65.0 83.8 0.101 0.120 0.020 19 4 no 0.328 0 0
1 98 GLN QG 116 no 90.0 90.2 0.072 0.080 0.008 10 0 no 0.217 0 0
1 99 VAL QG 2 yes 85.0 86.2 12.867 14.920 2.053 41 17 yes 2.095 15 22
1 100 TYR QB 248 yes 100.0 99.6 0.115 0.116 0.000 4 2 no 0.070 0 0
1 101 MET QB 242 no 55.0 44.6 0.288 0.645 0.357 4 0 yes 1.085 2 16
1 101 MET QG 226 no 45.0 98.9 0.287 0.290 0.003 5 0 no 0.087 0 0
1 103 GLN QB 247 no 100.0 99.2 0.674 0.680 0.006 4 2 no 0.085 0 0
1 103 GLN QE 183 no 85.0 39.8 0.109 0.275 0.166 8 5 no 0.955 0 1
1 103 GLN QG 108 yes 100.0 97.5 0.459 0.471 0.012 11 3 no 0.085 0 0
1 104 HIS QB 208 no 90.0 84.4 0.088 0.104 0.016 6 0 no 0.865 0 1
1 105 SER QB 224 no 70.0 17.4 0.105 0.607 0.501 6 3 yes 1.552 1 7
1 106 PRO QB 185 no 100.0 70.0 3.247 4.638 1.391 8 6 no 0.085 0 0
1 106 PRO QD 114 no 95.0 66.3 0.894 1.349 0.455 11 8 no 0.528 0 1
1 106 PRO QG 261 no 40.0 20.9 0.109 0.525 0.415 2 1 no 0.000 0 0
1 107 HIS QB 254 no 80.0 14.6 0.011 0.073 0.063 3 1 no 0.510 0 1
1 110 SER QB 162 no 50.0 5.3 0.004 0.080 0.076 8 0 no 0.561 0 3
1 111 TYR QB 115 no 50.0 68.4 0.140 0.204 0.065 10 0 no 0.485 0 0
1 113 SER QB 241 no 35.0 74.6 0.044 0.059 0.015 4 0 no 0.538 0 1
1 114 SER QB 105 no 90.0 92.6 0.980 1.058 0.078 11 1 no 0.883 0 2
1 115 ARG QB 177 no 95.0 99.0 1.455 1.469 0.014 8 3 no 0.389 0 0
1 115 ARG QD 143 no 80.0 88.3 0.111 0.125 0.015 9 2 no 0.277 0 0
1 115 ARG QG 137 no 70.0 59.7 0.706 1.184 0.478 9 0 yes 1.548 12 23
1 116 ASP QB 189 no 85.0 99.9 0.147 0.147 0.000 7 0 no 0.062 0 0
1 118 MET QB 72 no 85.0 99.5 0.290 0.292 0.001 13 0 no 0.076 0 0
1 120 LYS QB 252 no 65.0 100.0 0.011 0.011 0.000 3 0 no 0.000 0 0
1 120 LYS QG 216 no 60.0 44.8 0.769 1.717 0.948 6 1 yes 1.635 9 16
1 121 TYR QB 39 no 100.0 99.2 0.882 0.889 0.007 17 4 no 0.101 0 0
1 122 PRO QB 207 no 35.0 85.9 0.111 0.130 0.018 6 0 no 0.231 0 0
1 122 PRO QD 30 no 100.0 96.6 0.605 0.627 0.021 18 4 no 0.105 0 0
1 122 PRO QG 251 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.035 0 0
1 123 GLU QB 188 no 60.0 67.1 0.171 0.256 0.084 7 0 no 0.931 0 3
1 124 ARG QG 94 yes 90.0 99.7 0.928 0.931 0.003 12 3 no 0.096 0 0
1 129 GLY QA 44 yes 100.0 99.1 0.504 0.509 0.005 16 3 no 0.083 0 0
1 130 LEU QB 113 no 100.0 98.9 1.253 1.267 0.014 11 7 no 0.108 0 0
1 130 LEU QD 3 no 60.0 36.9 9.207 24.984 15.777 39 15 yes 3.228 135 184
1 131 ARG QD 140 no 75.0 58.8 0.201 0.342 0.141 9 1 no 0.790 0 5
1 132 LEU QB 37 no 100.0 96.1 2.229 2.319 0.091 18 9 no 0.111 0 0
1 132 LEU QD 1 no 50.0 11.6 2.114 18.179 16.064 43 17 yes 2.422 100 159
1 133 ASN QB 93 yes 100.0 99.6 2.833 2.845 0.012 12 3 no 0.107 0 0
1 133 ASN QD 47 yes 95.0 93.4 1.876 2.009 0.133 16 7 no 0.818 0 1
1 135 GLU QB 132 yes 95.0 94.0 1.216 1.294 0.078 10 4 no 0.818 0 2
1 136 LEU QB 55 yes 80.0 88.5 0.837 0.945 0.109 15 7 no 0.099 0 0
1 136 LEU QD 21 no 80.0 77.0 13.778 17.898 4.120 21 9 yes 2.072 23 41
1 137 ASP QB 46 no 100.0 26.8 0.803 3.000 2.197 16 7 no 0.645 0 1
1 139 GLU QB 139 no 100.0 99.9 2.194 2.195 0.002 9 1 no 0.081 0 0
1 139 GLU QG 187 yes 90.0 91.2 0.567 0.622 0.054 7 0 no 0.721 0 2
1 140 LEU QB 110 no 95.0 61.7 4.039 6.545 2.506 11 4 no 0.040 0 0
1 140 LEU QD 66 no 60.0 58.0 7.935 13.670 5.735 14 5 yes 2.064 20 35
1 141 TYR QB 104 no 100.0 98.9 0.230 0.232 0.003 11 1 no 0.080 0 0
1 142 VAL QG 38 no 95.0 85.0 4.536 5.338 0.802 17 2 yes 1.974 1 2
1 143 PRO QD 59 no 100.0 99.8 2.489 2.493 0.004 14 1 no 0.095 0 0
1 143 PRO QG 206 yes 100.0 100.0 0.133 0.133 0.000 6 0 no 0.000 0 0
1 144 TYR QB 186 yes 75.0 97.4 0.208 0.213 0.005 7 0 no 0.260 0 0
1 145 GLY QA 120 yes 95.0 85.9 1.711 1.992 0.281 10 1 yes 1.163 1 1
1 146 LEU QB 173 no 90.0 19.1 0.060 0.312 0.252 8 2 yes 1.135 2 9
1 146 LEU QD 78 no 90.0 88.6 3.629 4.095 0.466 13 4 yes 1.271 4 6
1 147 GLU QB 159 no 85.0 22.1 0.290 1.314 1.024 9 6 no 0.309 0 0
1 147 GLU QG 71 no 100.0 39.1 2.085 5.327 3.242 14 8 no 0.110 0 0
1 148 ASP QB 147 yes 75.0 72.4 0.600 0.829 0.229 9 3 no 0.430 0 0
1 149 ILE QG 119 no 95.0 82.0 0.208 0.254 0.046 10 1 yes 1.103 2 5
1 150 LEU QB 126 yes 100.0 100.0 0.712 0.712 0.000 10 3 no 0.065 0 0
1 150 LEU QD 11 no 60.0 25.7 3.326 12.934 9.608 29 11 yes 2.566 79 114
1 151 ASN QB 88 no 100.0 99.4 0.892 0.898 0.006 13 10 no 0.081 0 0
1 151 ASN QD 49 no 100.0 93.6 0.198 0.211 0.014 16 10 no 0.309 0 0
1 152 PHE QB 200 no 90.0 69.4 0.204 0.294 0.090 7 2 no 0.028 0 0
1 153 GLN QB 101 no 100.0 77.7 2.062 2.652 0.591 12 6 no 0.078 0 0
1 153 GLN QE 35 no 100.0 71.7 1.528 2.132 0.603 18 8 yes 1.692 5 8
1 153 GLN QG 20 no 100.0 99.9 5.407 5.413 0.006 21 7 no 0.085 0 0
1 154 VAL QG 10 no 100.0 98.5 19.480 19.777 0.297 29 6 no 0.649 0 1
1 155 ARG QB 184 no 80.0 94.5 1.053 1.114 0.062 8 6 no 0.628 0 2
1 155 ARG QD 199 no 60.0 40.0 0.649 1.623 0.974 7 2 yes 1.037 2 12
1 155 ARG QG 232 no 55.0 25.9 0.170 0.656 0.486 5 1 yes 1.591 7 11
1 156 PRO QB 223 no 100.0 100.0 0.011 0.011 0.000 6 3 no 0.371 0 0
1 156 PRO QD 86 yes 100.0 89.1 0.440 0.494 0.054 13 7 no 0.628 0 2
1 156 PRO QG 107 yes 95.0 98.4 0.572 0.581 0.009 11 2 no 0.109 0 0
1 158 PRO QD 118 no 90.0 99.9 0.066 0.066 0.000 10 1 no 0.038 0 0
1 158 PRO QG 240 no 100.0 100.0 1.065 1.065 0.000 4 0 no 0.000 0 0
1 159 HIS QB 215 yes 100.0 99.7 1.539 1.544 0.005 6 1 no 0.105 0 0
1 160 PHE QB 82 no 75.0 91.6 0.054 0.059 0.005 13 5 no 0.081 0 0
1 161 LEU QB 203 no 60.0 47.0 0.119 0.252 0.134 7 4 no 0.000 0 0
1 161 LEU QD 12 no 50.0 15.1 0.637 4.230 3.592 29 12 yes 2.883 13 28
1 162 GLU QB 250 no 70.0 61.0 0.623 1.021 0.398 3 0 yes 1.202 4 6
1 162 GLU QG 205 no 65.0 86.0 0.145 0.169 0.024 6 0 yes 0.526 0 10
1 163 ASN QB 195 no 80.0 91.9 1.163 1.266 0.103 7 1 yes 1.111 1 2
1 163 ASN QD 172 no 95.0 81.3 0.497 0.611 0.114 8 2 yes 1.025 1 2
1 164 GLU QB 257 yes 100.0 100.0 0.300 0.300 0.000 2 0 no 0.000 0 0
1 164 GLU QG 264 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 165 ASP QB 131 no 95.0 96.2 0.143 0.149 0.006 10 4 no 0.085 0 0
1 166 ARG QB 225 yes 95.0 83.0 0.276 0.333 0.057 5 0 yes 1.039 1 1
1 167 MET QB 249 no 100.0 99.9 1.421 1.422 0.001 3 0 no 0.098 0 0
1 167 MET QG 62 no 40.0 41.2 0.108 0.262 0.154 14 3 no 0.861 0 5
1 168 GLU QG 161 yes 80.0 33.2 0.205 0.616 0.412 8 0 yes 1.356 4 9
1 169 LEU QB 84 no 55.0 17.2 0.116 0.674 0.558 13 6 yes 1.251 5 11
1 169 LEU QD 15 no 55.0 45.2 3.002 6.637 3.635 26 11 yes 1.899 29 61
1 170 TYR QB 76 no 85.0 63.6 0.484 0.760 0.276 13 2 no 0.317 0 0
1 171 GLN QB 202 yes 100.0 64.8 1.336 2.062 0.726 7 3 no 0.000 0 0
1 171 GLN QE 36 no 85.0 29.3 1.310 4.470 3.160 18 9 yes 1.431 2 4
1 171 GLN QG 34 yes 100.0 8.1 0.273 3.396 3.123 18 7 no 0.133 0 0
1 174 LEU QB 125 no 50.0 74.3 0.798 1.075 0.276 10 3 yes 1.075 1 9
1 174 LEU QD 19 no 50.0 5.9 0.748 12.587 11.840 22 12 yes 2.753 56 84
1 176 LYS QE 256 no 55.0 50.0 0.470 0.940 0.470 3 2 yes 1.469 4 8
1 176 LYS QG 246 no 40.0 2.0 0.002 0.101 0.099 4 2 no 0.843 0 2
1 177 LYS QD 160 yes 90.0 94.4 1.035 1.097 0.062 8 0 no 0.884 0 1
1 177 LYS QE 103 no 50.0 10.0 0.268 2.684 2.417 11 1 no 0.759 0 3
1 178 ASN QB 152 no 100.0 89.1 0.963 1.081 0.118 9 4 yes 1.494 1 1
1 178 ASN QD 102 no 100.0 91.4 0.580 0.634 0.054 12 9 no 0.988 0 1
1 179 TRP QB 171 yes 100.0 99.9 0.639 0.640 0.001 8 2 no 0.066 0 0
1 180 GLN QE 238 no 60.0 95.6 0.985 1.031 0.045 5 2 no 0.429 0 0
1 180 GLN QG 77 no 85.0 31.1 0.630 2.027 1.397 13 3 no 0.429 0 0
1 181 GLU QG 165 no 75.0 28.4 0.112 0.394 0.282 8 1 no 0.972 0 6
1 182 LYS QB 43 no 70.0 60.0 1.404 2.341 0.937 17 9 yes 1.415 7 19
1 182 LYS QD 87 no 95.0 96.4 4.816 4.999 0.182 13 9 yes 1.307 1 3
1 182 LYS QE 28 no 95.0 95.7 1.053 1.100 0.047 19 11 no 0.651 0 1
1 182 LYS QG 85 no 85.0 80.4 1.609 2.002 0.393 13 7 no 0.988 0 1
1 183 TRP QB 122 yes 100.0 99.7 0.361 0.362 0.001 10 2 no 0.058 0 0
1 184 LYS QB 214 no 65.0 47.8 0.063 0.131 0.069 6 1 no 0.797 0 1
1 184 LYS QG 194 no 80.0 81.2 0.090 0.111 0.021 7 1 no 0.553 0 1
1 185 ASN QB 136 no 80.0 64.8 0.293 0.452 0.159 9 0 yes 1.280 2 2
1 186 LEU QB 95 yes 100.0 97.2 3.376 3.474 0.098 12 4 no 0.091 0 0
1 186 LEU QD 6 no 50.0 47.8 4.994 10.451 5.456 33 11 yes 2.049 36 108
1 187 ILE QG 61 no 100.0 47.9 0.434 0.907 0.472 14 3 no 0.105 0 0
1 188 PHE QB 176 no 100.0 91.4 1.426 1.561 0.134 8 3 no 0.093 0 0
1 189 LYS QB 89 yes 100.0 99.8 0.289 0.290 0.001 12 0 no 0.075 0 0
1 189 LYS QD 263 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.002 0 0
1 190 ASN QB 67 no 90.0 32.8 0.479 1.460 0.981 14 6 yes 1.083 3 17
1 190 ASN QD 146 no 100.0 99.2 1.795 1.809 0.014 9 3 no 0.107 0 0
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