NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
463402 |
2jw8   |
15511 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jw8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 318
_Stereo_assign_list.Swap_count 13
_Stereo_assign_list.Swap_percentage 4.1
_Stereo_assign_list.Deassign_count 112
_Stereo_assign_list.Deassign_percentage 35.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 144.112
_Stereo_assign_list.Total_e_high_states 825.873
_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 12 LYS QB 255 no 100.0 98.6 0.168 0.171 0.002 2 0 no 0.170 0 0
1 12 LYS QG 308 no 40.0 88.0 0.090 0.102 0.012 1 0 no 0.357 0 0
1 13 LYS QB 254 no 90.0 96.5 0.452 0.468 0.017 2 0 no 0.326 0 0
1 13 LYS QD 318 no 95.0 97.7 0.240 0.245 0.006 1 1 no 0.214 0 0
1 13 LYS QE 317 no 95.0 97.7 0.238 0.244 0.006 1 1 no 0.214 0 0
1 13 LYS QG 253 no 25.0 61.3 0.024 0.040 0.015 2 0 no 0.458 0 0
1 14 SER QB 307 no 25.0 80.8 0.032 0.039 0.008 1 0 no 0.387 0 0
1 17 GLU QB 201 no 80.0 93.2 0.048 0.052 0.004 3 0 no 0.188 0 0
1 17 GLU QG 252 no 75.0 91.9 0.227 0.247 0.020 2 0 no 0.369 0 0
1 19 SER QB 200 no 85.0 88.2 0.263 0.298 0.035 3 0 no 0.744 0 1
1 20 LYS QB 251 no 5.0 12.9 0.000 0.000 0.000 2 0 no 0.072 0 0
1 20 LYS QG 250 no 15.0 100.0 0.015 0.015 0.000 2 0 no 0.000 0 0
1 21 LYS QB 217 no 100.0 99.3 2.554 2.572 0.018 3 1 no 0.371 0 0
1 21 LYS QG 249 no 50.0 33.5 0.040 0.118 0.078 2 0 no 0.686 0 2
1 22 PRO QB 306 no 90.0 99.9 0.089 0.089 0.000 1 0 no 0.037 0 0
1 22 PRO QG 316 no 100.0 98.3 0.885 0.900 0.015 1 1 no 0.371 0 0
1 23 ARG QB 269 no 90.0 96.6 0.177 0.184 0.006 2 1 no 0.128 0 0
1 23 ARG QD 172 no 100.0 67.5 0.824 1.220 0.396 4 1 yes 1.574 3 6
1 23 ARG QG 248 yes 95.0 91.2 0.311 0.341 0.030 2 0 no 0.776 0 1
1 25 LYS QB 221 no 90.0 62.8 1.985 3.159 1.175 3 2 yes 1.715 6 10
1 25 LYS QD 120 no 90.0 72.8 2.400 3.296 0.896 5 1 yes 2.036 6 17
1 25 LYS QG 247 no 60.0 49.6 0.449 0.905 0.456 2 0 yes 1.483 4 9
1 26 ARG QB 171 no 75.0 66.9 0.916 1.371 0.454 4 1 yes 1.304 2 11
1 30 LYS QB 216 no 100.0 92.9 2.355 2.533 0.179 3 1 no 0.987 0 4
1 30 LYS QE 268 no 85.0 86.3 1.231 1.427 0.196 2 1 yes 1.132 1 4
1 30 LYS QG 40 no 40.0 35.7 0.958 2.679 1.721 8 2 yes 1.993 12 27
1 31 GLN QB 199 no 60.0 48.5 0.158 0.326 0.168 3 0 yes 1.257 2 6
1 31 GLN QG 94 no 100.0 77.5 2.970 3.834 0.864 6 2 yes 1.849 4 9
1 32 TYR QB 54 no 65.0 70.2 1.699 2.419 0.720 7 2 yes 1.036 1 8
1 32 TYR QE 170 yes 85.0 87.6 20.645 23.556 2.911 4 1 yes 2.936 8 9
1 34 VAL QG 18 no 90.0 91.3 4.419 4.840 0.421 12 3 yes 1.287 2 11
1 36 GLN QB 144 no 100.0 91.8 2.525 2.751 0.226 4 0 yes 1.702 1 4
1 36 GLN QE 183 no 100.0 87.8 1.119 1.275 0.156 4 2 no 0.693 0 3
1 36 GLN QG 93 no 100.0 95.6 1.003 1.049 0.046 6 2 no 0.415 0 0
1 38 PHE QB 136 no 90.0 96.4 4.441 4.605 0.165 5 3 no 0.814 0 5
1 38 PHE QE 14 no 100.0 91.6 45.376 49.545 4.169 12 1 yes 2.335 29 58
1 39 GLY QA 246 yes 100.0 93.4 0.104 0.112 0.007 2 0 no 0.359 0 0
1 40 ARG QB 305 no 35.0 67.3 0.036 0.053 0.017 1 0 no 0.435 0 0
1 41 ARG QB 198 no 60.0 91.5 0.636 0.695 0.059 3 0 no 0.775 0 2
1 41 ARG QD 143 no 85.0 90.0 0.756 0.841 0.084 4 0 no 0.466 0 0
1 42 GLY QA 304 no 40.0 100.0 0.015 0.015 0.000 1 0 no 0.000 0 0
1 43 PRO QD 303 no 100.0 100.0 0.008 0.008 0.000 1 0 no 0.386 0 0
1 44 GLU QB 42 no 55.0 1.8 0.043 2.377 2.335 8 3 yes 2.882 13 28
1 44 GLU QG 245 no 80.0 70.3 0.414 0.589 0.175 2 0 no 0.985 0 5
1 45 GLN QB 169 no 90.0 47.0 0.332 0.706 0.374 4 1 no 0.306 0 0
1 45 GLN QE 278 no 100.0 0.0 0.000 0.015 0.015 2 2 no 0.000 0 0
1 45 GLN QG 36 no 75.0 87.8 3.138 3.572 0.434 9 2 yes 1.069 2 9
1 47 GLN QB 197 no 100.0 99.7 0.705 0.707 0.002 3 0 no 0.154 0 0
1 47 GLN QE 98 no 100.0 58.1 3.777 6.496 2.719 6 3 yes 1.880 9 23
1 47 GLN QG 92 no 100.0 94.5 2.515 2.661 0.146 6 2 yes 1.039 1 3
1 48 GLY QA 244 yes 95.0 100.0 0.109 0.109 0.000 2 0 no 0.008 0 0
1 49 ASN QB 302 no 25.0 77.6 0.173 0.223 0.050 1 0 no 0.522 0 1
1 50 PHE QB 267 no 90.0 73.9 0.029 0.039 0.010 2 1 no 0.878 0 1
1 51 GLY QA 315 yes 100.0 100.0 0.223 0.223 0.000 1 1 no 0.030 0 0
1 52 ASP QB 301 no 50.0 65.3 0.023 0.036 0.012 1 0 no 0.494 0 0
1 53 GLN QB 266 no 95.0 98.0 0.002 0.002 0.000 2 1 no 0.016 0 0
1 53 GLN QE 277 no 0.0 0.0 0.000 0.530 0.530 2 2 yes 1.350 2 3
1 53 GLN QG 91 no 75.0 77.3 0.800 1.035 0.235 6 2 yes 1.010 1 5
1 54 ASP QB 215 no 100.0 92.0 1.542 1.676 0.134 3 1 no 0.336 0 0
1 55 LEU QB 119 no 90.0 76.7 0.851 1.109 0.258 5 1 no 0.900 0 1
1 55 LEU QD 28 no 100.0 99.0 11.430 11.545 0.116 10 3 no 0.483 0 0
1 57 ARG QB 168 no 90.0 84.3 0.335 0.397 0.062 4 1 no 0.793 0 1
1 57 ARG QD 132 no 95.0 70.8 0.336 0.474 0.138 5 2 no 0.762 0 4
1 57 ARG QG 214 no 90.0 80.1 0.670 0.837 0.166 3 1 yes 1.262 1 3
1 58 GLN QB 90 no 95.0 96.5 0.662 0.686 0.024 6 2 no 0.692 0 1
1 58 GLN QG 118 no 100.0 90.1 6.182 6.865 0.683 5 1 yes 1.061 1 3
1 59 GLY QA 35 yes 85.0 59.6 0.401 0.674 0.272 9 2 yes 1.486 1 1
1 61 ASP QB 117 no 85.0 84.0 1.341 1.596 0.255 5 1 yes 1.201 3 4
1 62 TYR QB 39 no 100.0 99.6 3.182 3.195 0.013 8 2 no 0.419 0 0
1 63 LYS QB 89 no 95.0 86.5 4.972 5.748 0.776 6 2 yes 1.895 6 13
1 63 LYS QD 131 no 90.0 73.6 5.286 7.181 1.896 5 2 yes 2.258 11 20
1 63 LYS QE 182 no 60.0 46.4 1.176 2.532 1.356 4 2 yes 2.207 9 12
1 63 LYS QG 243 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 64 HIS QB 220 no 100.0 99.6 2.232 2.240 0.008 3 2 no 0.247 0 0
1 66 PRO QB 242 no 100.0 91.9 0.657 0.715 0.058 2 0 no 0.798 0 1
1 66 PRO QD 196 no 100.0 100.0 0.017 0.017 0.000 3 0 no 0.221 0 0
1 66 PRO QG 300 no 100.0 100.0 0.589 0.589 0.000 1 0 no 0.000 0 0
1 67 GLN QB 130 no 60.0 67.1 0.267 0.398 0.131 5 2 no 0.687 0 1
1 67 GLN QE 44 no 100.0 0.0 0.000 0.346 0.346 8 4 yes 1.095 1 4
1 67 GLN QG 32 no 90.0 83.8 2.110 2.518 0.408 10 6 no 0.758 0 3
1 70 GLN QB 181 no 95.0 82.9 0.026 0.031 0.005 4 2 no 0.279 0 0
1 70 GLN QE 4 no 100.0 77.6 9.957 12.832 2.875 17 8 yes 3.246 19 39
1 70 GLN QG 88 no 90.0 98.9 0.625 0.632 0.007 6 2 no 0.317 0 0
1 71 PHE QB 213 no 100.0 99.5 1.357 1.364 0.006 3 1 no 0.317 0 0
1 73 PRO QB 195 no 100.0 93.9 1.814 1.932 0.119 3 0 yes 1.112 1 1
1 73 PRO QG 116 no 80.0 80.9 0.569 0.703 0.134 5 1 no 0.957 0 2
1 76 SER QB 167 no 95.0 83.5 4.700 5.629 0.928 4 1 yes 1.792 5 14
1 78 PHE QB 72 no 90.0 86.1 0.918 1.066 0.148 6 1 yes 1.174 1 2
1 79 PHE QB 299 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 80 GLY QA 212 no 100.0 96.9 2.945 3.040 0.095 3 1 yes 1.005 1 1
1 81 MET QB 211 no 100.0 100.0 0.007 0.007 0.000 3 1 no 0.270 0 0
1 81 MET QG 166 no 55.0 85.9 0.289 0.336 0.047 4 1 no 0.639 0 2
1 82 SER QB 210 yes 85.0 60.4 1.220 2.018 0.798 3 1 no 0.994 0 4
1 83 ARG QB 265 no 70.0 94.0 0.477 0.507 0.030 2 1 no 0.536 0 1
1 83 ARG QD 165 no 65.0 53.0 0.343 0.647 0.304 4 1 no 0.227 0 0
1 83 ARG QG 298 no 80.0 96.6 0.024 0.025 0.001 1 0 no 0.114 0 0
1 84 ILE QG 48 no 100.0 94.1 3.108 3.303 0.194 7 1 no 0.841 0 6
1 85 GLY QA 102 yes 100.0 98.1 0.874 0.892 0.017 5 0 no 0.464 0 0
1 86 MET QB 97 no 100.0 87.2 0.837 0.960 0.123 6 3 no 0.774 0 2
1 86 MET QG 12 no 65.0 48.7 1.586 3.257 1.671 13 5 yes 1.649 9 25
1 87 GLU QB 241 no 100.0 99.6 0.336 0.337 0.001 2 0 no 0.097 0 0
1 87 GLU QG 62 no 70.0 54.9 2.419 4.403 1.985 6 0 yes 1.965 10 35
1 88 VAL QG 61 no 100.0 99.0 4.713 4.760 0.047 6 0 no 0.709 0 2
1 90 PRO QB 297 no 100.0 99.8 1.743 1.746 0.003 1 0 no 0.220 0 0
1 90 PRO QG 194 no 100.0 73.3 1.570 2.142 0.572 3 0 yes 1.285 6 12
1 91 SER QB 296 no 55.0 82.8 0.021 0.026 0.004 1 0 no 0.212 0 0
1 92 GLY QA 295 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 95 LEU QB 53 no 100.0 95.0 4.018 4.230 0.212 7 2 no 0.814 0 5
1 95 LEU QD 11 no 100.0 92.8 11.567 12.468 0.901 13 5 yes 1.409 5 19
1 97 TYR QB 240 no 10.0 62.7 0.020 0.032 0.012 2 0 no 0.345 0 0
1 97 TYR QE 8 no 65.0 44.9 12.235 27.234 14.999 14 3 yes 4.508 47 75
1 98 HIS QB 87 no 75.0 66.6 0.518 0.777 0.259 6 2 no 0.828 0 9
1 99 GLY QA 129 no 100.0 91.9 1.498 1.630 0.132 5 2 no 0.752 0 2
1 101 ILE QG 115 no 100.0 64.6 2.458 3.807 1.349 5 1 no 0.258 0 0
1 102 LYS QB 180 no 60.0 79.5 0.110 0.138 0.028 4 2 no 0.096 0 0
1 102 LYS QD 71 no 100.0 93.1 5.450 5.851 0.401 6 1 yes 1.149 3 7
1 102 LYS QE 128 no 100.0 92.8 4.194 4.519 0.326 5 2 yes 1.016 1 8
1 102 LYS QG 114 no 90.0 64.5 0.806 1.250 0.443 5 1 yes 2.150 2 7
1 103 LEU QB 60 no 30.0 2.9 0.008 0.286 0.278 6 0 yes 1.197 2 5
1 103 LEU QD 2 no 100.0 87.8 11.330 12.904 1.574 17 5 yes 2.403 8 26
1 104 ASP QB 294 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 105 ASP QB 164 no 85.0 61.7 0.781 1.264 0.484 4 1 yes 1.637 2 3
1 106 LYS QB 239 no 95.0 94.9 0.003 0.004 0.000 2 0 no 0.061 0 0
1 106 LYS QD 101 no 90.0 94.4 5.511 5.835 0.324 5 0 yes 1.057 1 6
1 106 LYS QG 193 no 70.0 73.2 1.722 2.354 0.632 3 0 yes 1.299 4 13
1 107 ASP QB 86 no 45.0 10.4 0.043 0.409 0.366 6 2 no 0.885 0 9
1 108 PRO QD 127 no 100.0 96.4 3.146 3.265 0.119 5 2 no 0.728 0 1
1 108 PRO QG 276 no 100.0 89.7 1.918 2.139 0.221 2 2 no 0.885 0 7
1 109 GLN QB 85 no 90.0 68.3 0.495 0.724 0.229 6 2 no 0.943 0 7
1 109 GLN QE 275 no 100.0 0.0 0.000 0.005 0.005 2 2 no 0.147 0 0
1 109 GLN QG 46 no 100.0 97.9 2.356 2.406 0.050 8 5 no 0.482 0 0
1 110 PHE QB 52 no 100.0 85.8 2.711 3.158 0.447 7 2 yes 1.001 1 12
1 111 LYS QB 163 no 60.0 22.0 0.025 0.112 0.087 4 1 no 0.729 0 3
1 111 LYS QE 264 no 55.0 75.7 1.032 1.363 0.331 2 1 yes 1.445 1 8
1 111 LYS QG 162 no 80.0 87.6 1.729 1.974 0.245 4 1 no 0.983 0 5
1 112 ASP QB 70 no 95.0 82.8 2.418 2.919 0.501 6 1 no 0.943 0 15
1 113 ASN QB 142 no 100.0 98.8 2.439 2.468 0.028 4 0 no 0.452 0 0
1 113 ASN QD 30 no 0.0 0.0 0.000 0.636 0.636 10 4 yes 1.508 3 7
1 114 VAL QG 6 no 100.0 99.0 10.832 10.943 0.111 14 2 no 0.475 0 0
1 116 LEU QB 22 no 100.0 88.5 5.392 6.095 0.704 11 3 yes 1.386 5 13
1 116 LEU QD 16 no 100.0 95.2 4.350 4.567 0.217 12 2 yes 1.014 1 4
1 117 LEU QB 161 no 30.0 100.0 0.062 0.062 0.000 4 1 no 0.000 0 0
1 117 LEU QD 20 no 95.0 91.5 7.375 8.062 0.687 12 4 yes 1.370 4 9
1 118 ASN QB 24 no 100.0 96.6 5.809 6.016 0.207 10 1 yes 1.451 2 3
1 118 ASN QD 26 no 100.0 89.6 4.538 5.062 0.524 10 2 yes 1.452 1 9
1 119 LYS QB 69 no 100.0 98.6 4.499 4.561 0.062 6 1 no 0.550 0 3
1 119 LYS QD 160 no 95.0 92.4 1.421 1.538 0.117 4 1 no 0.885 0 2
1 119 LYS QE 263 no 95.0 91.3 1.045 1.144 0.099 2 1 no 0.871 0 3
1 119 LYS QG 113 no 100.0 97.7 0.907 0.928 0.021 5 1 no 0.320 0 0
1 120 HIS QB 68 no 100.0 94.3 4.202 4.454 0.252 6 1 no 0.530 0 1
1 122 ASP QB 59 no 100.0 99.3 2.671 2.689 0.018 6 0 no 0.303 0 0
1 124 TYR QB 141 no 100.0 78.9 5.267 6.675 1.408 4 0 yes 2.142 10 21
1 125 LYS QB 84 no 65.0 52.1 0.245 0.470 0.225 6 2 yes 1.100 1 6
1 125 LYS QD 159 no 25.0 83.9 0.048 0.057 0.009 4 1 no 0.301 0 0
1 125 LYS QE 179 no 70.0 40.2 0.175 0.435 0.260 4 2 yes 1.454 1 4
1 125 LYS QG 112 no 90.0 68.6 0.023 0.034 0.011 5 1 no 0.554 0 1
1 127 PHE QB 178 no 100.0 99.4 3.853 3.875 0.021 4 2 no 0.326 0 0
1 128 PRO QD 135 no 70.0 54.7 0.964 1.763 0.798 5 3 yes 1.787 3 19
1 128 PRO QG 314 no 100.0 98.3 0.864 0.879 0.015 1 1 no 0.326 0 0
2 12 LYS QB 238 no 100.0 99.8 0.173 0.174 0.000 2 0 no 0.085 0 0
2 12 LYS QG 293 no 25.0 75.4 0.058 0.076 0.019 1 0 no 0.394 0 0
2 13 LYS QB 237 no 95.0 95.7 0.886 0.926 0.040 2 0 no 0.529 0 1
2 13 LYS QD 313 no 90.0 98.8 0.232 0.234 0.003 1 1 no 0.134 0 0
2 13 LYS QE 312 no 95.0 98.8 0.232 0.235 0.003 1 1 no 0.134 0 0
2 13 LYS QG 236 no 65.0 97.9 0.333 0.340 0.007 2 0 no 0.263 0 0
2 14 SER QB 292 no 50.0 96.8 0.072 0.075 0.002 1 0 no 0.167 0 0
2 17 GLU QB 192 no 40.0 19.3 0.008 0.039 0.032 3 0 no 0.428 0 0
2 17 GLU QG 235 no 65.0 82.2 0.215 0.262 0.047 2 0 no 0.660 0 2
2 19 SER QB 191 no 75.0 82.7 0.197 0.238 0.041 3 0 no 0.477 0 0
2 20 LYS QB 234 no 15.0 96.6 0.002 0.002 0.000 2 0 no 0.038 0 0
2 20 LYS QG 233 no 15.0 97.3 0.017 0.017 0.000 2 0 no 0.098 0 0
2 21 LYS QB 209 no 100.0 99.4 2.480 2.494 0.014 3 1 no 0.356 0 0
2 21 LYS QG 232 no 20.0 28.9 0.012 0.043 0.031 2 0 no 0.656 0 2
2 22 PRO QB 291 no 75.0 99.9 0.055 0.055 0.000 1 0 no 0.025 0 0
2 22 PRO QG 311 no 100.0 98.5 0.838 0.852 0.013 1 1 no 0.356 0 0
2 23 ARG QB 262 no 70.0 87.4 0.118 0.135 0.017 2 1 no 0.098 0 0
2 23 ARG QD 158 no 90.0 65.6 1.234 1.882 0.648 4 1 yes 1.553 6 12
2 23 ARG QG 231 no 30.0 39.1 0.257 0.659 0.401 2 0 yes 1.039 2 11
2 25 LYS QB 219 no 95.0 68.9 1.569 2.278 0.709 3 2 yes 1.462 4 8
2 25 LYS QD 111 no 65.0 39.6 0.694 1.750 1.056 5 1 yes 2.129 8 11
2 25 LYS QG 230 no 85.0 83.7 1.226 1.466 0.240 2 0 yes 1.404 2 5
2 26 ARG QB 157 no 70.0 96.2 1.221 1.270 0.048 4 1 no 0.609 0 1
2 30 LYS QB 208 no 100.0 95.5 2.802 2.935 0.132 3 1 no 0.829 0 4
2 30 LYS QE 261 no 95.0 96.5 1.538 1.593 0.055 2 1 no 0.810 0 1
2 30 LYS QG 38 no 40.0 27.0 0.625 2.318 1.693 8 2 yes 2.183 7 26
2 31 GLN QB 190 no 50.0 55.0 0.158 0.286 0.129 3 0 no 0.963 0 6
2 31 GLN QG 83 no 100.0 85.9 3.375 3.929 0.554 6 2 no 0.975 0 4
2 32 TYR QB 51 no 55.0 71.2 1.575 2.213 0.638 7 2 yes 1.019 1 10
2 32 TYR QE 156 yes 80.0 68.5 12.576 18.362 5.786 4 1 yes 4.056 12 14
2 34 VAL QG 17 no 85.0 94.8 5.050 5.324 0.274 12 3 yes 1.016 1 6
2 36 GLN QB 140 no 100.0 95.9 2.379 2.480 0.101 4 0 no 0.965 0 2
2 36 GLN QE 274 no 100.0 0.0 0.000 0.009 0.009 2 2 no 0.290 0 0
2 36 GLN QG 82 no 90.0 87.0 0.746 0.857 0.111 6 2 no 0.677 0 3
2 38 PHE QB 134 no 100.0 98.3 3.701 3.764 0.063 5 3 no 0.639 0 2
2 38 PHE QE 13 no 100.0 94.9 45.983 48.458 2.474 12 1 yes 1.966 17 52
2 39 GLY QA 229 no 100.0 62.3 0.096 0.155 0.058 2 0 yes 1.200 1 3
2 40 ARG QB 290 no 25.0 81.1 0.069 0.084 0.016 1 0 no 0.488 0 0
2 41 ARG QB 189 no 55.0 92.3 0.753 0.816 0.063 3 0 yes 1.001 1 1
2 41 ARG QD 139 no 55.0 85.3 0.462 0.542 0.080 4 0 no 0.536 0 1
2 42 GLY QA 289 no 50.0 99.1 0.158 0.159 0.001 1 0 no 0.168 0 0
2 43 PRO QD 288 no 100.0 100.0 0.013 0.013 0.000 1 0 no 0.507 0 1
2 44 GLU QB 41 no 55.0 56.1 1.661 2.962 1.301 8 3 yes 2.212 24 38
2 44 GLU QG 228 no 85.0 75.4 0.611 0.810 0.199 2 0 no 0.995 0 6
2 45 GLN QB 155 no 80.0 18.2 0.083 0.456 0.373 4 1 yes 1.377 2 7
2 45 GLN QE 273 no 100.0 0.0 0.000 0.012 0.012 2 2 no 0.000 0 0
2 45 GLN QG 34 no 85.0 92.6 4.029 4.350 0.321 9 2 yes 1.019 3 5
2 47 GLN QB 188 no 100.0 96.5 0.938 0.972 0.034 3 0 no 0.596 0 2
2 47 GLN QE 96 no 100.0 60.4 4.057 6.723 2.666 6 3 yes 1.834 11 29
2 47 GLN QG 81 no 100.0 96.9 2.698 2.786 0.088 6 2 no 0.612 0 2
2 48 GLY QA 227 yes 100.0 100.0 0.196 0.196 0.000 2 0 no 0.000 0 0
2 49 ASN QB 287 no 15.0 21.4 0.010 0.046 0.036 1 0 no 0.498 0 0
2 50 PHE QB 260 no 100.0 100.0 0.004 0.004 0.000 2 1 no 0.220 0 0
2 51 GLY QA 310 no 100.0 100.0 0.051 0.051 0.000 1 1 no 0.605 0 1
2 52 ASP QB 286 yes 85.0 82.7 0.240 0.291 0.050 1 0 no 0.965 0 1
2 53 GLN QB 259 no 100.0 100.0 0.002 0.002 0.000 2 1 no 0.019 0 0
2 53 GLN QE 272 no 100.0 0.0 0.000 0.288 0.288 2 2 no 0.254 0 0
2 53 GLN QG 80 no 90.0 62.0 0.294 0.475 0.180 6 2 yes 1.308 2 2
2 54 ASP QB 207 no 90.0 96.2 1.083 1.126 0.043 3 1 no 0.406 0 0
2 55 LEU QB 110 no 100.0 83.5 0.833 0.997 0.164 5 1 no 0.625 0 1
2 55 LEU QD 27 no 100.0 98.8 9.016 9.121 0.105 10 3 no 0.543 0 1
2 57 ARG QB 154 no 65.0 66.4 0.131 0.197 0.066 4 1 no 0.496 0 0
2 57 ARG QD 126 no 95.0 88.6 0.379 0.428 0.049 5 2 no 0.449 0 0
2 57 ARG QG 206 no 100.0 83.0 0.770 0.927 0.157 3 1 no 0.919 0 6
2 58 GLN QB 79 no 100.0 98.8 0.915 0.926 0.011 6 2 no 0.345 0 0
2 58 GLN QG 109 no 100.0 90.0 6.235 6.926 0.691 5 1 yes 1.179 2 7
2 59 GLY QA 33 yes 85.0 78.5 0.505 0.644 0.139 9 2 no 0.452 0 0
2 61 ASP QB 108 no 90.0 94.0 1.678 1.785 0.107 5 1 no 0.901 0 3
2 62 TYR QB 37 no 100.0 99.7 3.098 3.109 0.011 8 2 no 0.345 0 0
2 63 LYS QB 78 no 100.0 88.1 5.066 5.747 0.681 6 2 yes 1.796 6 10
2 63 LYS QD 125 no 75.0 57.3 3.322 5.800 2.479 5 2 yes 3.027 13 19
2 63 LYS QE 177 no 70.0 40.9 1.192 2.913 1.721 4 2 yes 2.547 12 14
2 63 LYS QG 226 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.102 0 0
2 64 HIS QB 218 no 100.0 99.7 1.886 1.891 0.005 3 2 no 0.237 0 0
2 66 PRO QB 225 no 100.0 95.4 0.602 0.631 0.029 2 0 no 0.372 0 0
2 66 PRO QD 187 no 100.0 100.0 0.018 0.018 0.000 3 0 no 0.393 0 0
2 66 PRO QG 285 no 100.0 100.0 0.633 0.633 0.000 1 0 no 0.000 0 0
2 67 GLN QB 124 no 40.0 60.7 0.149 0.245 0.096 5 2 no 0.917 0 1
2 67 GLN QE 43 no 0.0 0.0 0.000 0.213 0.213 8 4 no 0.619 0 3
2 67 GLN QG 31 no 100.0 87.4 1.957 2.238 0.281 10 6 no 0.533 0 1
2 70 GLN QB 176 no 100.0 88.9 0.024 0.027 0.003 4 2 no 0.192 0 0
2 70 GLN QE 3 no 100.0 80.5 8.989 11.166 2.177 17 8 yes 2.695 11 30
2 70 GLN QG 77 no 95.0 99.5 0.626 0.630 0.003 6 2 no 0.011 0 0
2 71 PHE QB 205 no 100.0 99.9 1.237 1.237 0.001 3 1 no 0.109 0 0
2 73 PRO QB 186 no 100.0 91.1 2.074 2.278 0.203 3 0 yes 1.364 1 4
2 73 PRO QG 107 no 100.0 75.3 0.683 0.907 0.224 5 1 no 0.818 0 3
2 76 SER QB 153 no 95.0 81.3 6.666 8.196 1.530 4 1 yes 2.049 13 19
2 78 PHE QB 67 no 100.0 93.0 0.903 0.971 0.068 6 1 no 0.718 0 1
2 79 PHE QB 284 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 80 GLY QA 204 no 100.0 90.4 4.039 4.470 0.431 3 1 yes 1.382 3 9
2 81 MET QB 203 no 95.0 99.8 0.005 0.005 0.000 3 1 no 0.190 0 0
2 81 MET QG 152 no 75.0 86.8 0.888 1.023 0.135 4 1 no 0.814 0 4
2 82 SER QB 202 no 60.0 29.3 0.803 2.741 1.938 3 1 no 0.001 0 0
2 83 ARG QB 258 no 70.0 97.0 0.218 0.224 0.007 2 1 no 0.324 0 0
2 83 ARG QD 151 no 55.0 46.2 0.331 0.716 0.385 4 1 yes 1.312 2 10
2 83 ARG QG 283 no 70.0 97.8 0.025 0.025 0.001 1 0 no 0.091 0 0
2 84 ILE QG 47 no 100.0 91.7 2.573 2.805 0.232 7 1 no 0.919 0 5
2 85 GLY QA 100 yes 100.0 93.3 1.126 1.207 0.080 5 0 yes 1.055 1 2
2 86 MET QB 95 no 95.0 75.7 1.138 1.504 0.365 6 3 yes 1.403 1 4
2 86 MET QG 10 no 60.0 20.2 0.623 3.080 2.457 13 5 yes 1.538 13 33
2 87 GLU QB 224 no 100.0 99.2 0.437 0.440 0.004 2 0 no 0.164 0 0
2 87 GLU QG 58 no 60.0 20.8 0.598 2.871 2.274 6 0 yes 2.487 15 42
2 88 VAL QG 57 no 100.0 98.1 5.015 5.110 0.095 6 0 no 0.729 0 3
2 90 PRO QB 282 no 100.0 99.3 1.827 1.841 0.014 1 0 no 0.272 0 0
2 90 PRO QG 185 no 100.0 69.7 1.527 2.192 0.665 3 0 yes 1.256 5 12
2 91 SER QB 281 no 40.0 81.4 0.015 0.018 0.003 1 0 no 0.226 0 0
2 92 GLY QA 280 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 95 LEU QB 50 no 100.0 94.9 3.299 3.478 0.179 7 2 yes 1.093 1 5
2 95 LEU QD 9 no 100.0 90.9 15.396 16.937 1.540 13 5 yes 1.676 12 28
2 97 TYR QB 223 no 45.0 47.2 0.037 0.078 0.041 2 0 no 0.605 0 2
2 97 TYR QE 7 no 70.0 47.3 13.401 28.310 14.909 14 3 yes 4.820 42 73
2 98 HIS QB 76 no 90.0 84.3 0.631 0.749 0.117 6 2 no 0.779 0 3
2 99 GLY QA 123 no 90.0 90.5 1.066 1.178 0.112 5 2 no 0.889 0 3
2 101 ILE QG 106 no 95.0 62.5 2.264 3.623 1.358 5 1 yes 1.072 1 1
2 102 LYS QB 175 no 70.0 68.8 0.109 0.159 0.049 4 2 no 0.238 0 0
2 102 LYS QD 66 no 100.0 94.0 5.365 5.707 0.342 6 1 no 0.947 0 8
2 102 LYS QE 122 no 100.0 90.5 4.197 4.640 0.443 5 2 yes 1.153 2 10
2 102 LYS QG 105 no 95.0 80.1 0.741 0.925 0.184 5 1 no 0.953 0 6
2 103 LEU QB 56 no 25.0 21.2 0.079 0.375 0.296 6 0 yes 1.543 2 9
2 103 LEU QD 1 no 100.0 92.2 13.206 14.327 1.120 17 5 yes 1.560 9 21
2 104 ASP QB 279 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 105 ASP QB 150 no 60.0 81.4 0.471 0.579 0.108 4 1 no 0.419 0 0
2 106 LYS QB 222 no 95.0 100.0 0.003 0.003 0.000 2 0 no 0.000 0 0
2 106 LYS QD 99 no 75.0 74.6 3.414 4.576 1.162 5 0 yes 1.511 11 18
2 106 LYS QG 184 no 80.0 76.0 1.497 1.970 0.474 3 0 yes 1.563 3 7
2 107 ASP QB 75 no 65.0 12.6 0.045 0.358 0.313 6 2 no 0.768 0 6
2 108 PRO QD 121 no 100.0 96.5 3.024 3.134 0.109 5 2 no 0.627 0 2
2 108 PRO QG 271 no 100.0 91.8 2.007 2.185 0.178 2 2 no 0.768 0 6
2 109 GLN QB 74 no 85.0 58.6 0.429 0.733 0.304 6 2 no 0.867 0 4
2 109 GLN QE 270 no 100.0 0.0 0.000 0.003 0.003 2 2 no 0.139 0 0
2 109 GLN QG 45 no 100.0 97.5 2.622 2.689 0.068 8 5 no 0.627 0 2
2 110 PHE QB 49 no 95.0 86.4 2.743 3.176 0.433 7 2 yes 1.366 3 8
2 111 LYS QB 149 no 55.0 57.6 0.058 0.101 0.043 4 1 no 0.600 0 1
2 111 LYS QE 257 no 45.0 70.0 0.712 1.017 0.305 2 1 yes 1.167 3 6
2 111 LYS QG 148 no 85.0 83.0 1.357 1.636 0.279 4 1 no 0.930 0 7
2 112 ASP QB 65 no 80.0 80.6 2.628 3.262 0.634 6 1 yes 1.100 1 20
2 113 ASN QB 138 no 100.0 98.3 2.252 2.291 0.039 4 0 no 0.562 0 1
2 113 ASN QD 29 no 95.0 0.0 0.000 0.616 0.616 10 4 yes 1.563 3 8
2 114 VAL QG 5 no 95.0 99.2 10.165 10.246 0.081 14 2 no 0.487 0 0
2 116 LEU QB 21 no 100.0 90.2 5.661 6.278 0.617 11 3 yes 1.105 2 16
2 116 LEU QD 15 no 100.0 96.1 3.611 3.758 0.148 12 2 no 0.715 0 3
2 117 LEU QB 147 no 5.0 100.0 0.001 0.001 0.000 4 1 no 0.000 0 0
2 117 LEU QD 19 no 100.0 93.9 7.544 8.035 0.492 12 4 yes 1.324 1 10
2 118 ASN QB 23 no 100.0 95.8 6.243 6.516 0.273 10 1 yes 1.512 3 3
2 118 ASN QD 25 no 100.0 83.5 3.812 4.565 0.753 10 2 yes 1.766 1 12
2 119 LYS QB 64 no 100.0 98.5 3.434 3.487 0.053 6 1 no 0.795 0 1
2 119 LYS QD 146 no 95.0 85.7 1.399 1.633 0.233 4 1 yes 1.703 1 3
2 119 LYS QE 256 no 100.0 91.4 1.105 1.208 0.103 2 1 yes 1.053 1 3
2 119 LYS QG 104 no 100.0 96.0 0.795 0.828 0.033 5 1 no 0.589 0 1
2 120 HIS QB 63 no 100.0 97.9 3.659 3.735 0.077 6 1 no 0.605 0 1
2 122 ASP QB 55 no 100.0 99.6 2.675 2.686 0.011 6 0 no 0.307 0 0
2 124 TYR QB 137 no 100.0 79.2 4.784 6.039 1.254 4 0 yes 2.284 8 19
2 125 LYS QB 73 no 70.0 42.7 0.296 0.695 0.398 6 2 yes 1.172 2 11
2 125 LYS QD 145 no 50.0 61.6 0.056 0.091 0.035 4 1 no 0.345 0 0
2 125 LYS QE 174 no 60.0 44.8 0.288 0.641 0.354 4 2 yes 1.993 2 4
2 125 LYS QG 103 no 85.0 46.6 0.022 0.047 0.025 5 1 no 0.691 0 2
2 127 PHE QB 173 no 100.0 98.9 4.079 4.123 0.044 4 2 no 0.741 0 1
2 128 PRO QD 133 no 65.0 34.9 0.228 0.652 0.424 5 3 yes 1.235 2 11
2 128 PRO QG 309 no 100.0 95.9 0.962 1.003 0.041 1 1 no 0.741 0 1
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