NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
517700 |
2lg1   |
16195 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lg1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 265
_Stereo_assign_list.Swap_count 90
_Stereo_assign_list.Swap_percentage 34.0
_Stereo_assign_list.Deassign_count 84
_Stereo_assign_list.Deassign_percentage 31.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 137.318
_Stereo_assign_list.Total_e_high_states 979.306
_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 204 no 50.0 7.4 0.013 0.179 0.166 6 5 no 0.432 0 0
1 2 MET QG 162 no 45.0 4.7 0.044 0.935 0.891 9 8 no 0.711 0 3
1 4 LYS QB 100 yes 75.0 28.7 0.794 2.768 1.974 12 4 yes 2.602 9 20
1 4 LYS QD 222 no 60.0 3.3 0.013 0.401 0.388 4 2 no 0.727 0 2
1 4 LYS QG 250 no 100.0 40.6 0.001 0.002 0.001 2 2 no 0.000 0 0
1 5 ASP QB 157 no 55.0 19.5 0.083 0.425 0.342 9 4 yes 1.250 2 9
1 6 ASN QB 199 yes 100.0 100.0 0.101 0.101 0.000 6 2 no 0.010 0 0
1 6 ASN QD 244 yes 90.0 95.5 0.539 0.564 0.025 2 1 no 0.344 0 0
1 7 GLU QB 228 no 60.0 69.8 0.014 0.020 0.006 3 1 no 0.546 0 1
1 8 VAL QG 173 no 75.0 44.0 2.078 4.720 2.641 8 6 yes 2.421 7 18
1 9 GLU QB 224 no 60.0 27.5 0.087 0.315 0.228 3 0 yes 0.807 0 12
1 10 GLN QB 146 no 60.0 25.1 0.143 0.569 0.426 9 2 no 0.934 0 9
1 10 GLN QE 257 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 GLN QG 243 no 70.0 27.7 0.034 0.124 0.089 2 1 no 0.507 0 2
1 11 GLU QB 159 yes 100.0 56.7 4.181 7.370 3.188 9 5 no 0.311 0 0
1 11 GLU QG 256 no 90.0 99.9 0.240 0.240 0.000 1 0 no 0.073 0 0
1 12 ASP QB 76 yes 95.0 39.7 1.899 4.784 2.885 14 5 yes 1.147 1 1
1 15 GLN QB 98 no 40.0 20.7 0.493 2.381 1.888 12 3 yes 1.469 16 40
1 15 GLN QE 239 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 SER QB 198 no 55.0 30.0 0.132 0.440 0.308 6 2 yes 1.818 1 6
1 18 SER QB 232 no 60.0 46.5 0.923 1.985 1.062 3 2 no 0.430 0 0
1 19 LEU QB 161 no 65.0 5.6 0.093 1.644 1.551 9 6 yes 1.814 14 19
1 19 LEU QD 80 no 70.0 18.8 0.628 3.331 2.703 14 8 yes 2.091 30 56
1 20 VAL QG 171 no 90.0 88.6 7.629 8.606 0.977 8 5 yes 2.061 4 5
1 21 LYS QB 191 no 100.0 82.7 2.994 3.622 0.628 6 1 no 0.226 0 0
1 21 LYS QG 265 no 95.0 87.3 0.000 0.000 0.000 1 1 no 0.000 0 0
1 22 ASP QB 148 yes 80.0 74.2 0.392 0.528 0.136 9 3 no 0.768 0 3
1 23 VAL QG 264 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 24 ILE QG 126 no 100.0 98.2 1.513 1.540 0.027 10 2 no 0.230 0 0
1 25 GLY QA 249 no 100.0 100.0 1.568 1.569 0.000 2 2 no 0.033 0 0
1 27 VAL QG 210 no 100.0 93.0 5.475 5.886 0.411 5 2 no 0.291 0 0
1 28 ASP QB 184 yes 100.0 96.6 0.564 0.584 0.020 7 3 no 0.229 0 0
1 29 SER QB 115 no 80.0 74.1 2.449 3.306 0.857 11 6 yes 1.777 4 12
1 30 LYS QD 263 no 100.0 33.5 0.000 0.000 0.000 1 1 no 0.000 0 0
1 30 LYS QE 242 no 55.0 39.7 0.015 0.039 0.023 2 1 no 0.334 0 0
1 30 LYS QG 79 yes 100.0 90.7 6.568 7.241 0.673 14 7 yes 1.035 2 3
1 31 VAL QG 19 yes 100.0 99.0 21.481 21.700 0.218 23 8 no 0.464 0 0
1 33 SER QB 89 yes 85.0 80.5 6.461 8.023 1.561 13 6 yes 1.627 6 18
1 34 TYR QB 73 no 100.0 99.2 2.194 2.212 0.018 14 3 no 0.136 0 0
1 35 GLU QB 33 no 100.0 93.0 1.204 1.295 0.091 19 7 no 0.438 0 0
1 35 GLU QG 21 no 80.0 82.8 1.229 1.485 0.256 23 11 no 0.464 0 0
1 36 LYS QB 118 no 100.0 100.0 0.327 0.327 0.000 11 7 no 0.015 0 0
1 36 LYS QD 67 yes 100.0 91.8 2.146 2.338 0.192 15 11 no 0.407 0 0
1 36 LYS QE 66 no 100.0 83.7 8.900 10.635 1.736 15 11 yes 1.451 6 6
1 36 LYS QG 34 no 100.0 52.2 2.130 4.083 1.953 19 12 yes 1.085 2 3
1 37 LYS QE 262 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 37 LYS QG 72 yes 100.0 94.8 1.060 1.118 0.058 14 3 no 0.228 0 0
1 38 VAL QG 10 no 100.0 87.5 30.939 35.356 4.417 32 17 yes 1.363 6 11
1 39 ARG QB 261 no 5.0 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 39 ARG QD 136 no 30.0 44.4 0.338 0.761 0.423 10 4 no 0.963 0 7
1 40 LEU QB 183 no 100.0 100.0 0.298 0.298 0.000 7 3 no 0.003 0 0
1 40 LEU QD 29 no 100.0 98.0 21.760 22.195 0.435 20 10 no 0.258 0 0
1 41 ASN QB 46 yes 100.0 37.3 1.021 2.736 1.715 17 8 no 0.165 0 0
1 41 ASN QD 216 yes 95.0 92.6 0.763 0.824 0.061 5 4 no 0.558 0 1
1 42 GLU QB 35 no 100.0 95.7 3.607 3.770 0.164 18 3 no 0.248 0 0
1 42 GLU QG 156 yes 75.0 67.4 1.376 2.042 0.666 9 4 no 0.911 0 6
1 43 ILE QG 125 yes 100.0 98.4 3.464 3.520 0.056 10 2 no 0.026 0 0
1 44 TYR QB 87 yes 100.0 99.4 3.253 3.272 0.019 13 4 no 0.167 0 0
1 46 LYS QB 42 yes 100.0 98.1 6.379 6.504 0.125 18 12 no 0.414 0 0
1 46 LYS QD 26 no 100.0 98.1 5.264 5.367 0.103 21 13 no 0.203 0 0
1 46 LYS QE 25 yes 95.0 6.1 0.261 4.287 4.027 21 11 yes 1.036 1 4
1 46 LYS QG 41 no 100.0 96.8 3.372 3.485 0.113 18 12 no 0.213 0 0
1 48 ASP QB 105 yes 100.0 100.0 3.795 3.796 0.001 11 2 no 0.049 0 0
1 49 SER QB 248 no 5.0 29.1 0.000 0.001 0.000 2 2 no 0.006 0 0
1 50 LYS QB 140 no 80.0 79.5 1.099 1.383 0.283 10 5 no 0.919 0 4
1 50 LYS QD 120 no 100.0 75.8 0.598 0.788 0.190 11 8 no 0.919 0 4
1 50 LYS QE 247 no 40.0 43.0 0.226 0.526 0.300 2 2 no 0.794 0 8
1 50 LYS QG 38 yes 85.0 60.5 1.387 2.293 0.906 18 10 yes 1.153 8 20
1 51 SER QB 238 no 75.0 63.1 0.723 1.146 0.423 2 0 no 0.959 0 10
1 52 ILE QG 44 no 100.0 96.9 2.270 2.344 0.074 17 3 no 0.198 0 0
1 53 MET QB 101 no 100.0 83.7 0.635 0.759 0.124 12 6 no 0.349 0 0
1 53 MET QG 92 no 65.0 42.6 0.368 0.863 0.495 13 8 yes 1.133 13 13
1 54 ARG QB 197 no 55.0 15.5 0.055 0.352 0.298 6 2 no 0.758 0 11
1 54 ARG QG 221 no 45.0 24.5 0.145 0.590 0.446 4 2 no 0.080 0 0
1 55 MET QB 130 no 45.0 45.0 0.157 0.349 0.192 10 3 yes 1.025 1 7
1 55 MET QG 164 no 35.0 2.3 0.020 0.869 0.848 8 2 yes 1.093 1 31
1 56 LYS QB 119 yes 100.0 45.6 1.173 2.576 1.402 11 8 yes 1.159 1 3
1 56 LYS QD 190 yes 95.0 73.6 1.756 2.387 0.631 7 6 no 0.918 0 1
1 56 LYS QE 212 yes 95.0 63.0 4.711 7.482 2.772 5 3 yes 1.126 1 1
1 56 LYS QG 187 no 45.0 79.2 1.094 1.381 0.287 7 4 yes 0.816 0 11
1 58 GLY QA 135 yes 90.0 23.1 0.135 0.584 0.449 10 4 yes 1.085 2 11
1 59 GLN QB 167 no 100.0 99.2 4.493 4.531 0.038 8 3 no 0.215 0 0
1 59 GLN QE 237 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 59 GLN QG 97 yes 100.0 96.9 3.639 3.755 0.116 12 3 no 0.323 0 0
1 60 MET QB 134 no 100.0 45.2 0.096 0.212 0.116 10 4 no 0.492 0 0
1 60 MET QG 37 no 35.0 64.5 0.080 0.124 0.044 18 8 no 0.226 0 0
1 61 PHE QB 86 yes 100.0 96.8 0.207 0.214 0.007 13 4 no 0.272 0 0
1 63 LYS QB 75 yes 100.0 93.2 0.711 0.763 0.052 14 4 no 0.278 0 0
1 63 LYS QD 78 no 100.0 94.7 0.537 0.566 0.030 14 6 no 0.224 0 0
1 63 LYS QE 45 no 85.0 60.1 0.284 0.472 0.188 17 8 no 0.711 0 8
1 63 LYS QG 24 yes 100.0 89.3 0.505 0.566 0.061 21 10 no 0.598 0 3
1 64 GLU QB 174 no 75.0 49.8 0.250 0.501 0.252 7 0 no 0.875 0 8
1 64 GLU QG 255 no 100.0 100.0 0.003 0.003 0.000 1 0 no 0.233 0 0
1 65 ASP QB 49 yes 80.0 92.1 5.642 6.124 0.483 16 5 yes 1.164 1 12
1 66 LEU QB 18 no 95.0 74.2 2.665 3.594 0.929 23 8 yes 1.205 2 6
1 66 LEU QD 8 yes 100.0 93.7 24.164 25.789 1.625 35 15 no 0.720 0 2
1 67 LYS QB 112 no 75.0 66.3 0.221 0.334 0.113 11 4 no 0.611 0 2
1 67 LYS QD 53 no 95.0 78.2 4.955 6.340 1.385 16 8 yes 1.451 4 6
1 67 LYS QG 28 yes 100.0 77.7 4.375 5.628 1.254 20 10 yes 1.292 2 10
1 68 ARG QB 129 yes 100.0 86.0 1.486 1.728 0.242 10 3 no 0.792 0 2
1 68 ARG QD 231 no 65.0 76.6 0.400 0.523 0.122 3 2 yes 1.093 1 11
1 68 ARG QG 196 yes 85.0 79.6 3.227 4.052 0.825 6 2 yes 1.445 6 15
1 69 LYS QB 236 yes 85.0 78.3 0.586 0.748 0.162 2 0 no 0.972 0 3
1 69 LYS QD 91 yes 100.0 99.2 2.578 2.598 0.020 13 7 no 0.205 0 0
1 69 LYS QE 47 yes 95.0 85.5 3.367 3.937 0.570 17 9 no 0.449 0 0
1 70 LYS QG 128 yes 100.0 95.3 1.264 1.326 0.062 10 3 no 0.199 0 0
1 71 LEU QB 114 yes 100.0 97.5 0.296 0.304 0.008 11 6 no 0.132 0 0
1 71 LEU QD 215 no 100.0 100.0 6.077 6.077 0.000 5 4 no 0.032 0 0
1 72 VAL QG 70 no 95.0 85.3 1.009 1.183 0.174 14 0 yes 1.583 1 2
1 73 ARG QB 139 yes 80.0 86.9 0.987 1.135 0.149 10 5 no 0.948 0 4
1 73 ARG QD 63 no 85.0 64.5 1.434 2.221 0.788 15 7 yes 1.517 2 6
1 73 ARG QG 111 no 100.0 96.5 1.633 1.692 0.060 11 4 no 0.294 0 0
1 74 ASP QB 110 no 100.0 99.9 0.243 0.244 0.000 11 4 no 0.037 0 0
1 75 GLY QA 178 no 100.0 97.4 0.232 0.239 0.006 7 2 no 0.102 0 0
1 76 SER QB 220 no 25.0 42.7 0.366 0.858 0.492 4 1 yes 0.759 0 14
1 77 VAL QG 31 no 100.0 99.6 19.607 19.679 0.073 19 4 no 0.229 0 0
1 78 PHE QB 133 no 100.0 36.9 0.000 0.000 0.000 10 4 no 0.072 0 0
1 79 LEU QB 103 no 95.0 86.9 0.371 0.427 0.056 12 9 no 0.448 0 0
1 79 LEU QD 4 yes 95.0 94.3 25.102 26.621 1.519 43 21 yes 2.343 7 14
1 80 LYS QB 81 no 100.0 99.3 3.416 3.439 0.022 14 10 no 0.248 0 0
1 80 LYS QD 40 no 100.0 64.2 1.445 2.251 0.806 18 11 no 0.225 0 0
1 80 LYS QE 56 yes 100.0 88.3 0.455 0.515 0.060 16 16 no 0.308 0 0
1 81 ASN QB 127 no 75.0 67.0 0.739 1.102 0.364 10 3 yes 1.251 5 5
1 84 GLY QA 90 yes 80.0 86.9 0.827 0.952 0.124 13 7 no 0.649 0 2
1 85 ARG QB 155 no 100.0 91.5 0.489 0.535 0.045 9 4 no 0.152 0 0
1 85 ARG QG 117 no 100.0 95.6 7.578 7.927 0.349 11 7 yes 0.753 0 13
1 86 LEU QB 109 no 30.0 65.6 0.248 0.379 0.130 11 4 yes 1.291 4 6
1 86 LEU QD 2 no 100.0 96.5 14.863 15.408 0.545 44 18 no 0.310 0 0
1 87 LYS QB 189 no 100.0 99.4 1.358 1.366 0.009 7 5 no 0.144 0 0
1 87 LYS QD 260 no 100.0 84.6 0.095 0.112 0.017 1 1 no 0.000 0 0
1 87 LYS QE 69 no 70.0 21.8 0.106 0.484 0.378 15 13 no 0.448 0 0
1 87 LYS QG 39 yes 100.0 90.8 0.303 0.334 0.031 18 11 no 0.180 0 0
1 88 GLU QB 143 yes 100.0 100.0 0.737 0.737 0.000 9 0 no 0.016 0 0
1 88 GLU QG 57 no 100.0 73.4 0.139 0.189 0.050 15 1 no 0.264 0 0
1 89 VAL QG 3 no 100.0 99.7 33.035 33.136 0.101 43 15 no 0.329 0 0
1 90 GLN QE 186 yes 100.0 62.2 0.138 0.222 0.084 7 4 no 0.318 0 0
1 90 GLN QG 203 yes 90.0 86.9 0.819 0.942 0.123 6 4 yes 1.055 2 2
1 92 VAL QG 13 yes 100.0 99.7 12.365 12.407 0.042 28 16 no 0.258 0 0
1 93 LEU QD 15 no 85.0 38.4 2.475 6.448 3.973 25 9 no 0.954 0 15
1 94 LEU QB 77 yes 90.0 80.1 2.850 3.556 0.706 14 6 yes 1.494 8 8
1 94 LEU QD 14 no 100.0 99.5 30.431 30.585 0.154 27 10 no 0.965 0 2
1 96 ASP QB 195 no 80.0 78.3 3.063 3.910 0.847 6 2 no 0.463 0 0
1 97 ILE QG 48 no 100.0 99.5 3.051 3.065 0.014 16 5 no 0.186 0 0
1 98 LEU QB 170 no 100.0 99.6 0.854 0.858 0.004 8 4 no 0.121 0 0
1 98 LEU QD 9 no 100.0 94.9 36.372 38.324 1.951 33 14 yes 1.031 3 27
1 99 VAL QG 6 yes 100.0 90.7 30.317 33.428 3.111 37 13 yes 0.995 0 13
1 100 PHE QB 121 no 100.0 98.3 0.401 0.408 0.007 10 0 no 0.135 0 0
1 101 LEU QB 154 no 100.0 100.0 0.120 0.120 0.000 9 4 no 0.000 0 0
1 101 LEU QD 1 no 100.0 88.6 36.939 41.686 4.747 45 19 no 0.211 0 0
1 102 GLN QB 22 no 65.0 34.9 0.012 0.035 0.023 22 11 no 0.372 0 0
1 102 GLN QG 61 yes 100.0 96.0 0.828 0.862 0.034 15 6 no 0.228 0 0
1 103 GLU QB 176 yes 100.0 99.3 1.071 1.078 0.007 7 1 no 0.130 0 0
1 103 GLU QG 217 no 100.0 99.9 3.928 3.931 0.003 4 0 no 0.080 0 0
1 104 LYS QB 52 yes 95.0 95.0 2.027 2.135 0.108 16 8 no 0.564 0 1
1 104 LYS QD 214 no 85.0 19.0 0.066 0.347 0.281 5 4 yes 1.133 1 2
1 104 LYS QG 95 yes 85.0 79.2 0.466 0.589 0.122 13 11 no 0.547 0 3
1 105 ASP QB 54 no 45.0 7.7 0.174 2.267 2.094 16 9 yes 1.802 12 17
1 106 GLN QB 194 yes 100.0 90.0 1.962 2.181 0.219 6 2 yes 0.635 0 11
1 106 GLN QE 241 no 100.0 100.0 0.003 0.003 0.000 2 1 no 0.161 0 0
1 106 GLN QG 230 no 60.0 18.7 0.534 2.850 2.316 3 2 yes 1.303 11 24
1 107 LYS QB 124 no 100.0 64.2 0.901 1.403 0.502 10 2 yes 1.045 4 9
1 107 LYS QD 182 no 55.0 27.4 0.675 2.465 1.790 7 3 yes 1.791 9 18
1 107 LYS QG 200 yes 100.0 99.2 5.333 5.378 0.045 6 3 no 0.255 0 0
1 108 TYR QB 208 no 100.0 99.1 0.872 0.880 0.008 5 1 no 0.157 0 0
1 109 ILE QG 74 yes 100.0 64.5 0.200 0.310 0.110 14 4 no 0.418 0 0
1 110 PHE QB 85 no 100.0 85.3 0.033 0.039 0.006 13 4 no 0.134 0 0
1 112 SER QB 254 yes 90.0 86.8 0.285 0.328 0.043 1 0 no 0.668 0 2
1 113 LEU QB 153 yes 100.0 91.5 2.706 2.957 0.251 9 4 yes 1.002 1 4
1 113 LEU QD 16 no 100.0 98.3 16.986 17.287 0.301 25 12 yes 1.453 3 7
1 114 ASP QB 240 no 70.0 12.1 0.023 0.188 0.165 2 1 no 0.824 0 3
1 115 GLN QB 219 yes 100.0 99.0 0.198 0.200 0.002 4 1 no 0.522 0 6
1 115 GLN QG 233 yes 85.0 77.0 2.238 2.906 0.668 3 3 yes 1.002 1 11
1 116 LYS QG 246 no 65.0 75.8 0.211 0.278 0.067 2 2 yes 0.650 0 10
1 117 SER QB 158 no 85.0 30.6 0.091 0.297 0.206 9 5 no 0.672 0 2
1 119 VAL QG 5 no 100.0 98.4 33.240 33.783 0.543 41 17 no 0.654 0 5
1 120 ILE QG 152 no 65.0 74.3 1.066 1.434 0.368 9 4 yes 0.907 0 13
1 121 SER QB 84 yes 95.0 90.1 3.442 3.820 0.378 13 4 yes 1.016 1 4
1 122 LEU QB 169 yes 85.0 96.8 0.901 0.930 0.030 8 4 no 0.686 0 1
1 122 LEU QD 211 no 60.0 68.4 0.559 0.818 0.259 5 3 no 0.708 0 9
1 123 LYS QB 55 yes 100.0 95.0 7.999 8.416 0.417 16 13 no 0.663 0 2
1 123 LYS QD 177 no 85.0 90.2 6.876 7.621 0.744 7 2 yes 1.483 5 8
1 123 LYS QE 213 no 45.0 9.3 0.132 1.424 1.292 5 4 yes 1.119 10 11
1 123 LYS QG 43 yes 100.0 81.1 2.328 2.872 0.544 18 13 no 0.338 0 0
1 124 LYS QG 108 no 90.0 82.0 1.994 2.432 0.438 11 4 yes 1.356 2 9
1 125 LEU QB 51 no 100.0 96.8 1.872 1.933 0.062 16 8 no 0.311 0 0
1 125 LEU QD 17 yes 100.0 86.7 15.904 18.334 2.430 25 15 no 0.954 0 2
1 126 ILE QG 71 no 90.0 87.6 0.762 0.871 0.108 14 3 no 0.616 0 3
1 127 VAL QG 23 yes 100.0 95.1 26.278 27.640 1.362 21 8 yes 1.527 15 15
1 128 ARG QB 36 no 80.0 23.2 0.253 1.091 0.838 18 6 no 0.805 0 6
1 128 ARG QD 60 yes 100.0 95.7 0.627 0.655 0.028 15 4 no 0.200 0 0
1 128 ARG QG 253 no 100.0 100.0 0.219 0.219 0.000 1 0 no 0.000 0 0
1 129 GLU QB 245 no 65.0 76.8 0.125 0.163 0.038 2 2 no 0.357 0 0
1 129 GLU QG 145 yes 100.0 86.4 0.466 0.539 0.073 9 2 no 0.357 0 0
1 130 VAL QG 11 yes 100.0 98.4 14.777 15.022 0.245 31 7 yes 1.852 1 1
1 132 HIS QB 206 no 100.0 97.4 0.458 0.470 0.012 5 0 no 0.146 0 0
1 133 GLU QG 88 yes 85.0 78.3 1.467 1.874 0.407 13 5 yes 1.792 3 3
1 134 GLU QG 65 no 70.0 38.9 1.530 3.933 2.403 15 8 yes 2.031 21 28
1 135 LYS QB 132 no 75.0 81.0 0.681 0.840 0.159 10 4 no 0.685 0 1
1 135 LYS QD 151 no 60.0 6.2 0.067 1.082 1.015 9 4 yes 1.166 6 25
1 135 LYS QE 259 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 135 LYS QG 102 no 40.0 52.7 0.176 0.334 0.158 12 8 no 0.251 0 0
1 136 GLY QA 123 no 100.0 97.0 0.306 0.316 0.010 10 2 no 0.138 0 0
1 137 LEU QB 160 no 90.0 57.8 0.009 0.016 0.007 9 6 no 0.170 0 0
1 137 LEU QD 12 yes 100.0 96.8 14.200 14.677 0.476 29 11 yes 1.743 3 3
1 138 PHE QB 142 no 100.0 99.9 2.844 2.846 0.002 9 0 no 0.073 0 0
1 139 LEU QB 175 yes 100.0 97.0 0.774 0.798 0.024 7 1 no 0.144 0 0
1 139 LEU QD 166 no 90.0 89.5 11.276 12.603 1.327 8 3 yes 2.441 4 13
1 140 ILE QG 144 yes 85.0 72.4 0.317 0.438 0.121 9 2 no 0.729 0 3
1 141 SER QB 99 no 45.0 18.0 0.575 3.202 2.627 12 4 yes 1.403 9 29
1 142 MET QB 106 no 100.0 95.1 1.069 1.124 0.055 11 3 no 0.616 0 1
1 142 MET QG 202 yes 100.0 92.5 1.020 1.103 0.082 6 4 no 0.395 0 0
1 143 GLY QA 227 yes 100.0 99.6 2.636 2.646 0.010 3 1 no 0.000 0 0
1 144 MET QB 113 no 95.0 61.1 0.105 0.171 0.066 11 5 no 0.428 0 0
1 144 MET QG 138 no 100.0 89.2 0.465 0.521 0.056 10 5 no 0.289 0 0
1 146 ASP QB 185 yes 100.0 86.6 0.513 0.592 0.079 7 4 no 0.542 0 1
1 147 PRO QB 30 no 100.0 87.8 3.107 3.539 0.432 20 13 yes 0.912 0 11
1 147 PRO QD 68 yes 100.0 92.6 2.648 2.859 0.211 15 13 no 0.542 0 1
1 147 PRO QG 131 no 100.0 96.2 0.876 0.910 0.035 10 4 no 0.244 0 0
1 149 MET QB 58 no 100.0 99.5 1.990 2.000 0.010 15 3 no 0.082 0 0
1 150 VAL QG 20 yes 95.0 92.7 6.336 6.833 0.497 23 10 yes 1.640 4 4
1 151 GLU QB 229 no 50.0 99.4 0.001 0.001 0.000 3 2 no 0.010 0 0
1 151 GLU QG 116 no 95.0 81.5 1.530 1.878 0.348 11 7 no 0.839 0 1
1 152 VAL QG 32 no 100.0 99.7 15.262 15.301 0.040 19 5 no 0.133 0 0
1 155 SER QB 209 no 80.0 29.4 0.355 1.207 0.852 5 2 yes 1.295 2 4
1 156 SER QB 205 no 70.0 87.8 0.185 0.211 0.026 5 0 no 0.802 0 8
1 157 LYS QB 172 no 90.0 88.9 2.738 3.080 0.342 8 6 no 0.446 0 0
1 157 LYS QD 258 no 100.0 98.7 0.331 0.335 0.004 1 1 no 0.142 0 0
1 157 LYS QE 94 yes 90.0 61.4 1.540 2.508 0.968 13 9 no 0.887 0 1
1 157 LYS QG 93 no 45.0 28.8 0.695 2.416 1.721 13 9 yes 1.877 11 14
1 158 GLU QB 181 no 75.0 10.7 0.051 0.475 0.424 7 3 yes 0.653 0 15
1 158 GLU QG 168 no 65.0 53.9 0.958 1.778 0.820 8 4 yes 1.634 13 14
1 159 GLU QB 27 yes 100.0 65.1 0.474 0.729 0.255 20 4 no 0.500 0 0
1 159 GLU QG 62 no 100.0 39.9 0.612 1.534 0.922 15 7 yes 1.794 5 7
1 160 ARG QB 122 no 95.0 91.7 1.848 2.015 0.168 10 1 yes 1.128 2 3
1 161 ASN QB 141 no 75.0 50.3 0.576 1.146 0.570 9 0 yes 1.438 4 14
1 161 ASN QD 223 no 75.0 93.9 1.608 1.713 0.105 3 0 no 0.831 0 4
1 163 TRP QB 83 no 60.0 2.8 0.031 1.087 1.057 13 4 no 0.108 0 0
1 164 ILE QG 150 yes 100.0 99.5 4.619 4.641 0.022 9 4 no 0.163 0 0
1 165 GLN QB 163 no 100.0 98.5 2.395 2.431 0.037 8 2 no 0.176 0 0
1 165 GLN QE 201 no 100.0 85.8 0.420 0.490 0.070 6 4 no 0.200 0 0
1 165 GLN QG 137 no 100.0 91.5 1.136 1.242 0.105 10 5 no 0.259 0 0
1 166 ILE QG 50 yes 80.0 91.3 4.917 5.388 0.470 16 6 yes 1.321 6 6
1 168 GLN QB 226 no 90.0 56.7 0.466 0.821 0.356 3 1 no 0.140 0 0
1 168 GLN QG 180 no 65.0 44.4 0.693 1.561 0.868 7 3 yes 1.186 12 31
1 169 ASP QB 96 yes 85.0 89.9 0.521 0.579 0.059 12 0 no 0.466 0 0
1 171 ILE QG 59 no 100.0 97.4 2.643 2.713 0.071 15 4 no 0.304 0 0
1 172 ASN QB 107 yes 100.0 96.8 1.888 1.950 0.062 11 4 no 0.281 0 0
1 172 ASN QD 188 no 60.0 48.2 0.056 0.116 0.060 7 5 no 0.647 0 1
1 174 LEU QB 64 yes 100.0 99.9 1.591 1.592 0.001 15 8 no 0.087 0 0
1 174 LEU QD 7 no 100.0 86.6 26.264 30.337 4.074 37 21 yes 1.546 16 23
1 175 ASN QB 165 no 85.0 65.8 0.182 0.277 0.095 8 3 no 0.579 0 3
1 175 ASN QD 179 no 45.0 89.3 0.022 0.025 0.003 7 3 no 0.208 0 0
1 176 ARG QB 149 no 55.0 41.4 1.107 2.672 1.565 9 4 yes 1.905 22 37
1 176 ARG QD 193 no 65.0 23.3 0.605 2.598 1.993 6 2 yes 1.408 13 25
1 176 ARG QG 82 no 55.0 35.1 1.358 3.869 2.511 13 4 yes 0.961 0 32
1 177 ASP QB 147 no 60.0 20.5 0.341 1.667 1.326 9 3 yes 1.606 15 24
1 178 GLU QB 207 yes 95.0 95.0 1.581 1.664 0.083 5 1 yes 1.062 1 1
1 178 GLU QG 225 no 50.0 46.2 0.315 0.682 0.367 3 1 yes 0.983 0 18
1 179 ASP QB 218 yes 85.0 64.8 0.263 0.406 0.143 4 1 no 0.805 0 6
1 180 GLU QB 252 no 60.0 62.8 0.114 0.181 0.067 1 0 no 0.732 0 2
1 180 GLU QG 251 no 35.0 84.1 0.121 0.144 0.023 1 0 no 0.489 0 0
1 181 GLY QA 235 no 90.0 87.8 0.611 0.695 0.085 2 0 no 0.635 0 2
1 182 ILE QG 104 yes 100.0 76.9 0.285 0.370 0.085 11 2 no 0.250 0 0
1 184 SER QB 234 yes 85.0 77.4 0.230 0.298 0.067 2 0 no 0.622 0 3
1 185 GLU QB 192 no 80.0 75.3 0.975 1.295 0.320 6 2 yes 1.971 1 3
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