NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
538461 |
2lnk   |
18169 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lnk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 371
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 0.5
_Stereo_assign_list.Deassign_count 15
_Stereo_assign_list.Deassign_percentage 4.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 18.069
_Stereo_assign_list.Total_e_high_states 659.256
_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 1 GLN QB 242 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 1 GLN QE 147 no 65.0 66.8 0.348 0.521 0.173 15 10 yes 1.496 2 5
1 1 GLN QG 170 yes 80.0 73.1 0.459 0.628 0.169 14 10 no 0.580 0 2
1 2 ARG QB 87 no 65.0 73.5 0.209 0.285 0.076 21 5 no 0.391 0 0
1 2 ARG QD 371 no 80.0 27.6 0.067 0.242 0.175 1 1 yes 1.426 1 2
1 2 ARG QG 329 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 GLU QB 215 no 100.0 99.1 0.418 0.422 0.004 10 4 no 0.132 0 0
1 3 GLU QG 107 no 100.0 96.6 2.337 2.418 0.082 18 5 no 0.244 0 0
1 4 LEU QB 52 yes 90.0 36.2 0.171 0.472 0.301 28 15 no 0.819 0 7
1 4 LEU QD 1 no 100.0 99.6 21.608 21.696 0.088 113 54 no 0.282 0 0
1 5 GLU QB 276 no 90.0 79.8 0.036 0.045 0.009 5 0 no 0.367 0 0
1 6 ASP QB 281 no 60.0 81.2 0.220 0.271 0.051 5 1 no 0.565 0 2
1 9 GLU QB 313 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 9 GLU QG 81 no 75.0 36.1 0.058 0.160 0.102 22 2 no 0.537 0 4
1 12 ASP QB 73 no 100.0 100.0 0.242 0.242 0.000 23 3 no 0.000 0 0
1 14 MET QB 49 no 100.0 99.4 1.661 1.671 0.010 29 13 no 0.125 0 0
1 14 MET QG 192 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.052 0 0
1 15 ASN QB 36 no 100.0 76.9 0.250 0.325 0.075 49 29 no 0.346 0 0
1 15 ASN QD 33 no 95.0 85.4 0.528 0.618 0.090 55 38 no 0.668 0 1
1 16 ARG QB 56 no 60.0 47.1 0.251 0.532 0.282 27 7 no 0.925 0 6
1 16 ARG QD 167 no 60.0 9.7 0.003 0.034 0.031 14 8 no 0.368 0 0
1 16 ARG QG 92 no 20.0 78.5 0.024 0.030 0.007 21 10 no 0.205 0 0
1 17 GLU QB 309 no 100.0 32.6 0.000 0.000 0.000 3 1 no 0.012 0 0
1 17 GLU QG 41 no 100.0 98.9 4.020 4.066 0.046 36 19 no 0.424 0 0
1 18 VAL QG 3 no 100.0 97.8 12.022 12.291 0.269 107 56 no 0.573 0 3
1 19 SER QB 246 no 90.0 79.5 0.554 0.696 0.143 8 5 no 0.142 0 0
1 20 SER QB 84 no 25.0 50.5 0.055 0.110 0.054 21 2 no 0.491 0 0
1 21 LEU QB 59 no 70.0 72.5 0.084 0.115 0.032 27 19 no 0.000 0 0
1 21 LEU QD 4 no 75.0 49.5 3.348 6.767 3.420 101 63 yes 2.273 24 52
1 22 LYS QB 155 no 100.0 99.7 3.053 3.062 0.009 14 3 no 0.143 0 0
1 22 LYS QD 57 no 90.0 80.4 0.954 1.187 0.233 27 8 yes 1.361 1 3
1 22 LYS QG 294 no 90.0 99.2 0.196 0.197 0.002 4 1 no 0.107 0 0
1 23 ASN QB 74 no 100.0 100.0 0.142 0.142 0.000 23 7 no 0.000 0 0
1 23 ASN QD 250 no 100.0 100.0 0.003 0.003 0.000 8 7 no 0.223 0 0
1 24 LYS QB 299 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 24 LYS QG 60 no 90.0 72.2 3.468 4.803 1.335 26 9 no 0.630 0 3
1 25 LEU QB 64 no 100.0 94.9 0.769 0.810 0.041 25 12 no 0.383 0 0
1 25 LEU QD 15 no 100.0 99.1 15.192 15.328 0.136 73 49 no 0.359 0 0
1 26 ARG QB 95 no 40.0 62.5 0.154 0.247 0.093 20 7 no 0.495 0 0
1 26 ARG QD 319 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 26 ARG QG 120 no 65.0 5.3 0.031 0.579 0.548 17 6 yes 1.260 7 7
1 27 ARG QB 86 no 50.0 2.8 0.005 0.168 0.163 21 5 yes 1.473 1 2
1 27 ARG QG 226 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 28 GLY QA 241 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 29 ASP QB 305 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 30 LEU QB 77 no 60.0 94.5 0.073 0.077 0.004 23 16 no 0.259 0 0
1 30 LEU QD 13 no 100.0 99.0 7.653 7.726 0.074 76 38 no 0.359 0 0
1 31 PRO QB 283 no 95.0 99.7 0.055 0.056 0.000 5 2 no 0.058 0 0
1 31 PRO QD 70 no 50.0 99.6 0.103 0.103 0.000 24 14 no 0.050 0 0
1 31 PRO QG 69 no 95.0 98.5 1.270 1.290 0.019 25 19 no 0.433 0 0
1 32 PHE QB 44 no 100.0 92.0 1.147 1.246 0.099 32 13 no 0.373 0 0
1 33 VAL QG 10 no 95.0 95.1 9.492 9.982 0.490 77 26 yes 1.376 3 7
1 34 VAL QG 29 no 100.0 99.9 16.392 16.408 0.016 56 19 no 0.183 0 0
1 35 PRO QB 361 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 35 PRO QD 248 no 100.0 97.3 0.684 0.703 0.019 8 6 no 0.022 0 0
1 35 PRO QG 360 no 100.0 99.6 1.052 1.056 0.004 1 0 no 0.110 0 0
1 36 ARG QB 304 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 36 ARG QG 328 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 37 ARG QB 290 no 35.0 51.2 0.065 0.127 0.062 4 0 no 0.750 0 1
1 37 ARG QD 359 no 45.0 72.0 0.482 0.670 0.187 1 0 yes 1.269 2 3
1 37 ARG QG 303 no 95.0 93.7 0.049 0.052 0.003 3 0 no 0.722 0 2
1 38 MET QB 202 no 65.0 100.0 0.000 0.000 0.000 11 5 no 0.000 0 0
1 38 MET QG 204 no 55.0 98.8 0.036 0.036 0.000 11 6 no 0.094 0 0
2 15 CYS QB 182 no 55.0 100.0 0.030 0.030 0.000 13 8 no 0.000 0 0
2 16 PRO QB 55 no 90.0 99.2 0.013 0.014 0.000 28 23 no 0.034 0 0
2 16 PRO QD 358 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 16 PRO QG 104 no 100.0 100.0 0.001 0.001 0.000 19 13 no 0.071 0 0
2 17 LEU QB 166 no 100.0 99.7 0.043 0.043 0.000 14 8 no 0.040 0 0
2 17 LEU QD 38 no 100.0 99.9 5.047 5.054 0.007 44 23 no 0.183 0 0
2 18 GLU QB 370 no 100.0 100.0 1.029 1.029 0.000 1 1 no 0.030 0 0
2 19 LYS QB 50 no 100.0 97.7 1.596 1.634 0.038 29 22 no 0.294 0 0
2 19 LYS QG 255 no 90.0 99.7 0.152 0.152 0.000 7 4 no 0.100 0 0
2 21 LEU QB 115 no 100.0 100.0 0.069 0.069 0.000 18 11 no 0.000 0 0
2 21 LEU QD 9 no 100.0 99.3 12.310 12.396 0.086 79 46 no 0.333 0 0
2 22 ASP QB 298 no 95.0 100.0 0.122 0.122 0.000 4 2 no 0.000 0 0
2 23 VAL QG 16 no 100.0 99.2 3.181 3.205 0.025 71 56 no 0.296 0 0
2 24 MET QB 53 no 100.0 100.0 0.326 0.326 0.000 28 17 no 0.000 0 0
2 24 MET QG 47 no 100.0 99.4 0.502 0.505 0.003 30 18 no 0.084 0 0
2 25 VAL QG 32 no 100.0 99.3 9.876 9.943 0.067 55 34 no 0.312 0 0
2 28 PHE QB 163 no 55.0 99.8 0.051 0.051 0.000 14 7 no 0.033 0 0
2 29 HIS QB 289 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 30 LYS QB 100 no 75.0 83.9 0.105 0.125 0.020 19 6 no 0.263 0 0
2 30 LYS QD 224 no 15.0 99.5 0.002 0.002 0.000 10 9 no 0.010 0 0
2 30 LYS QE 318 no 55.0 92.5 0.155 0.168 0.013 3 3 no 0.492 0 0
2 30 LYS QG 219 no 100.0 0.0 0.000 0.013 0.013 10 6 no 0.492 0 0
2 31 TYR QB 138 no 100.0 100.0 0.001 0.001 0.000 16 13 no 0.065 0 0
2 32 SER QB 113 no 100.0 96.4 1.011 1.049 0.038 18 9 no 0.288 0 0
2 33 GLY QA 98 no 90.0 38.3 0.000 0.000 0.000 20 17 no 0.079 0 0
2 34 LYS QB 185 no 70.0 99.5 0.777 0.781 0.004 13 10 no 0.153 0 0
2 34 LYS QD 139 no 45.0 82.2 0.037 0.045 0.008 16 14 no 0.229 0 0
2 34 LYS QG 117 no 100.0 100.0 0.000 0.000 0.000 18 12 no 0.018 0 0
2 35 GLU QB 173 no 100.0 88.6 0.003 0.004 0.000 14 14 no 0.198 0 0
2 35 GLU QG 187 no 80.0 7.1 0.001 0.010 0.009 13 13 no 0.231 0 0
2 36 GLY QA 274 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
2 37 ASP QB 237 no 30.0 91.1 0.019 0.021 0.002 9 6 no 0.127 0 0
2 38 LYS QB 118 no 100.0 90.3 0.019 0.021 0.002 18 17 no 0.321 0 0
2 38 LYS QD 369 no 5.0 10.7 0.000 0.004 0.003 1 1 no 0.244 0 0
2 38 LYS QG 142 no 100.0 86.5 0.015 0.017 0.002 16 16 no 0.243 0 0
2 39 PHE QB 222 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
2 40 LYS QB 300 no 15.0 99.9 0.012 0.012 0.000 4 3 no 0.019 0 0
2 40 LYS QD 141 no 90.0 96.9 1.473 1.521 0.048 16 16 no 0.288 0 0
2 40 LYS QG 205 no 10.0 92.3 0.001 0.001 0.000 11 10 no 0.023 0 0
2 41 LEU QB 172 no 100.0 100.0 0.019 0.019 0.000 14 14 no 0.065 0 0
2 41 LEU QD 14 no 100.0 97.1 7.469 7.691 0.223 74 51 yes 1.361 2 2
2 42 ASN QB 162 no 95.0 99.9 0.278 0.279 0.000 14 7 no 0.065 0 0
2 42 ASN QD 140 no 90.0 13.2 0.001 0.004 0.004 16 15 no 0.198 0 0
2 43 LYS QB 293 no 100.0 1.0 0.000 0.001 0.001 4 1 no 0.089 0 0
2 43 LYS QD 337 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 43 LYS QG 200 no 75.0 99.1 0.240 0.242 0.002 11 4 no 0.132 0 0
2 44 SER QB 357 no 20.0 64.2 0.059 0.092 0.033 1 0 no 0.577 0 2
2 45 GLU QB 194 no 100.0 100.0 1.222 1.222 0.000 12 8 no 0.022 0 0
2 45 GLU QG 149 no 10.0 22.9 0.000 0.001 0.001 15 11 no 0.077 0 0
2 46 LEU QB 90 no 100.0 99.6 0.172 0.172 0.001 21 9 no 0.000 0 0
2 46 LEU QD 34 no 100.0 100.0 21.489 21.492 0.003 54 32 no 0.118 0 0
2 47 LYS QB 82 no 100.0 100.0 0.379 0.379 0.000 22 9 no 0.000 0 0
2 47 LYS QD 336 no 100.0 100.0 0.001 0.001 0.000 2 1 no 0.097 0 0
2 47 LYS QE 265 no 100.0 96.4 1.506 1.561 0.056 6 0 no 0.413 0 0
2 47 LYS QG 178 no 5.0 100.0 0.020 0.020 0.000 13 6 no 0.000 0 0
2 48 GLU QB 312 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
2 48 GLU QG 66 no 100.0 98.2 0.907 0.923 0.017 25 14 no 0.201 0 0
2 49 LEU QB 151 no 100.0 100.0 0.800 0.800 0.000 15 12 no 0.039 0 0
2 49 LEU QD 27 no 100.0 99.9 6.440 6.447 0.007 58 52 no 0.148 0 0
2 50 LEU QB 58 no 100.0 100.0 1.386 1.387 0.000 27 11 no 0.064 0 0
2 50 LEU QD 22 no 100.0 100.0 6.063 6.065 0.002 66 33 no 0.149 0 0
2 52 ARG QB 165 no 100.0 99.8 0.137 0.137 0.000 14 8 no 0.059 0 0
2 52 ARG QD 292 no 100.0 98.9 0.434 0.438 0.005 4 1 no 0.161 0 0
2 52 ARG QG 71 no 100.0 100.0 0.232 0.232 0.000 24 15 no 0.029 0 0
2 53 GLU QB 78 no 100.0 99.4 0.195 0.196 0.001 23 17 no 0.102 0 0
2 53 GLU QG 280 no 95.0 100.0 1.256 1.257 0.001 5 1 no 0.058 0 0
2 54 LEU QB 193 no 100.0 99.5 2.064 2.075 0.011 12 7 no 0.178 0 0
2 54 LEU QD 18 no 100.0 99.7 28.626 28.714 0.088 70 40 no 0.338 0 0
2 55 PRO QB 254 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
2 55 PRO QD 177 no 100.0 99.9 0.635 0.635 0.001 13 6 no 0.071 0 0
2 55 PRO QG 327 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 56 SER QB 288 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 57 PHE QB 97 no 100.0 99.8 0.627 0.628 0.001 20 12 no 0.079 0 0
2 58 LEU QB 308 no 100.0 98.9 3.468 3.507 0.038 3 1 no 0.351 0 0
2 58 LEU QD 37 no 100.0 97.1 28.145 28.979 0.834 45 21 yes 1.001 1 9
2 59 GLY QA 230 no 20.0 98.2 0.294 0.300 0.005 9 2 no 0.210 0 0
2 60 LYS QB 251 no 15.0 82.2 0.017 0.021 0.004 7 0 no 0.182 0 0
2 60 LYS QD 326 no 65.0 99.3 0.349 0.352 0.002 2 0 no 0.125 0 0
2 61 ARG QB 212 no 100.0 99.5 0.841 0.845 0.004 10 3 no 0.179 0 0
2 61 ARG QD 232 no 100.0 0.0 0.000 0.005 0.005 9 4 no 0.177 0 0
2 61 ARG QG 214 no 90.0 99.8 0.268 0.269 0.000 10 4 no 0.057 0 0
2 63 ASP QB 197 no 100.0 99.7 0.096 0.096 0.000 11 1 no 0.052 0 0
2 64 GLU QB 211 no 100.0 100.0 0.501 0.501 0.000 10 3 no 0.000 0 0
2 64 GLU QG 325 no 100.0 99.9 0.260 0.260 0.000 2 0 no 0.072 0 0
2 67 PHE QB 154 no 100.0 99.1 0.166 0.168 0.001 14 3 no 0.072 0 0
2 68 GLN QB 207 no 100.0 99.9 0.300 0.301 0.000 10 1 no 0.073 0 0
2 68 GLN QE 311 no 25.0 99.8 0.028 0.028 0.000 3 2 no 0.029 0 0
2 68 GLN QG 335 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 69 LYS QB 145 no 15.0 99.8 0.044 0.045 0.000 15 8 no 0.034 0 0
2 69 LYS QD 131 no 95.0 99.3 1.565 1.576 0.010 16 8 no 0.225 0 0
2 69 LYS QE 334 no 100.0 99.8 2.135 2.139 0.004 2 1 no 0.173 0 0
2 69 LYS QG 161 no 100.0 0.0 0.000 0.000 0.000 14 7 no 0.000 0 0
2 70 LEU QB 156 no 100.0 100.0 0.214 0.214 0.000 14 4 no 0.000 0 0
2 70 LEU QD 6 no 100.0 99.6 25.441 25.543 0.102 91 45 no 0.786 0 2
2 71 MET QB 121 no 100.0 98.3 0.173 0.176 0.003 17 8 no 0.138 0 0
2 71 MET QG 54 no 100.0 99.6 2.130 2.138 0.008 28 18 no 0.209 0 0
2 72 SER QB 333 no 95.0 95.5 1.260 1.320 0.060 2 1 no 0.375 0 0
2 73 ASN QB 110 no 100.0 99.9 1.514 1.515 0.002 18 8 no 0.080 0 0
2 73 ASN QD 260 no 100.0 15.2 0.001 0.004 0.003 7 6 no 0.225 0 0
2 74 LEU QB 114 no 95.0 100.0 0.091 0.091 0.000 18 10 no 0.000 0 0
2 74 LEU QD 21 no 100.0 99.8 12.902 12.921 0.019 69 32 no 0.293 0 0
2 75 ASP QB 160 no 10.0 90.8 0.015 0.016 0.002 14 7 no 0.077 0 0
2 76 SER QB 42 no 100.0 99.5 2.694 2.708 0.014 36 23 no 0.219 0 0
2 77 ASN QB 236 no 95.0 99.9 2.531 2.533 0.001 9 6 no 0.136 0 0
2 77 ASN QD 258 no 40.0 21.1 0.001 0.003 0.003 7 5 no 0.219 0 0
2 78 ARG QB 356 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 78 ARG QD 279 no 85.0 100.0 0.189 0.189 0.000 5 1 no 0.000 0 0
2 78 ARG QG 291 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
2 79 ASP QB 270 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 80 ASN QB 101 no 100.0 96.0 0.828 0.863 0.035 19 9 no 0.298 0 0
2 80 ASN QD 261 no 100.0 94.7 0.583 0.615 0.032 7 7 no 0.298 0 0
2 81 GLU QB 150 no 85.0 100.0 0.055 0.055 0.000 15 12 no 0.012 0 0
2 81 GLU QG 169 no 100.0 100.0 0.268 0.268 0.000 14 10 no 0.034 0 0
2 82 VAL QG 35 no 100.0 99.5 22.855 22.961 0.107 50 25 no 0.548 0 2
2 83 ASP QB 252 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
2 84 PHE QB 189 no 100.0 100.0 0.092 0.092 0.000 12 2 no 0.000 0 0
2 85 GLN QB 272 no 100.0 22.9 0.037 0.159 0.123 6 5 no 0.627 0 1
2 85 GLN QE 286 no 30.0 99.1 0.116 0.117 0.001 5 4 no 0.085 0 0
2 85 GLN QG 273 no 100.0 100.0 0.000 0.000 0.000 6 6 no 0.024 0 0
2 86 GLU QB 257 no 100.0 69.9 0.234 0.334 0.100 7 5 no 0.548 0 2
2 86 GLU QG 75 no 100.0 99.3 0.778 0.783 0.005 23 12 no 0.135 0 0
2 87 TYR QB 112 no 80.0 41.4 0.023 0.055 0.032 18 9 no 0.368 0 0
2 88 CYS QB 68 no 50.0 27.0 0.019 0.070 0.051 25 16 no 0.353 0 0
2 89 VAL QG 2 no 100.0 100.0 16.964 16.969 0.004 109 53 no 0.110 0 0
2 90 PHE QB 119 no 5.0 1.1 0.000 0.001 0.001 17 4 no 0.070 0 0
2 91 LEU QB 89 no 100.0 99.8 2.075 2.080 0.005 21 9 no 0.183 0 0
2 91 LEU QD 23 no 100.0 100.0 19.085 19.090 0.006 65 32 no 0.103 0 0
2 92 SER QB 45 no 100.0 99.8 0.925 0.927 0.002 32 18 no 0.130 0 0
2 93 CYS QB 46 no 100.0 99.8 4.404 4.411 0.007 31 7 no 0.101 0 0
2 94 ILE QG 51 no 100.0 100.0 6.232 6.233 0.001 28 14 no 0.065 0 0
2 96 MET QB 231 no 100.0 100.0 0.082 0.082 0.000 9 4 no 0.000 0 0
2 96 MET QG 88 no 100.0 100.0 0.468 0.468 0.000 21 6 no 0.000 0 0
2 97 MET QB 85 no 100.0 53.3 1.233 2.314 1.081 21 4 yes 1.610 9 10
2 97 MET QG 106 no 100.0 59.6 1.598 2.682 1.083 18 5 yes 1.099 4 9
2 98 CYS QB 130 no 25.0 100.0 0.019 0.019 0.000 16 8 no 0.000 0 0
2 99 ASN QB 176 no 95.0 65.9 0.078 0.118 0.040 13 6 no 0.324 0 0
2 100 GLU QB 158 no 65.0 96.8 0.093 0.096 0.003 14 6 no 0.131 0 0
2 100 GLU QG 213 no 100.0 78.6 0.000 0.000 0.000 10 4 no 0.057 0 0
2 101 PHE QB 206 no 65.0 42.9 0.182 0.424 0.242 10 1 yes 1.805 2 2
2 102 PHE QB 198 no 90.0 99.9 0.096 0.096 0.000 11 2 no 0.038 0 0
2 103 GLU QB 146 no 10.0 98.2 0.000 0.000 0.000 15 9 no 0.012 0 0
2 103 GLU QG 164 no 30.0 100.0 0.222 0.222 0.000 14 8 no 0.025 0 0
2 104 GLY QA 275 no 100.0 99.9 2.338 2.341 0.003 5 0 no 0.114 0 0
2 105 PHE QB 181 no 75.0 98.1 0.788 0.804 0.015 13 8 no 0.250 0 0
2 106 PRO QB 324 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 106 PRO QD 235 no 75.0 98.9 0.004 0.004 0.000 9 6 no 0.031 0 0
2 107 ASP QB 297 no 5.0 0.4 0.000 0.000 0.000 4 2 no 0.076 0 0
2 108 LYS QB 302 no 60.0 99.9 0.188 0.188 0.000 3 0 no 0.041 0 0
2 109 GLN QB 323 no 50.0 99.9 0.095 0.095 0.000 2 0 no 0.046 0 0
2 110 PRO QB 368 no 100.0 100.0 0.001 0.001 0.000 1 1 no 0.103 0 0
2 110 PRO QD 355 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 110 PRO QG 354 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 111 ARG QB 344 no 100.0 100.0 0.000 0.000 0.000 2 2 no 0.067 0 0
2 112 LYS QB 317 no 5.0 100.0 0.000 0.000 0.000 3 3 no 0.000 0 0
2 113 LYS QB 367 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
3 15 CYS QB 184 no 80.0 100.0 0.051 0.051 0.000 13 10 no 0.000 0 0
3 16 PRO QB 80 no 100.0 67.3 0.015 0.022 0.007 23 21 no 0.181 0 0
3 16 PRO QD 366 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
3 16 PRO QG 79 no 100.0 99.4 1.255 1.263 0.007 23 18 no 0.181 0 0
3 17 LEU QB 159 no 100.0 99.2 0.934 0.942 0.007 14 7 no 0.143 0 0
3 17 LEU QD 30 no 100.0 100.0 13.084 13.090 0.006 56 29 no 0.130 0 0
3 18 GLU QB 343 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
3 19 LYS QB 62 no 100.0 98.2 2.476 2.520 0.044 26 20 no 0.294 0 0
3 19 LYS QD 365 no 5.0 8.8 0.000 0.001 0.001 1 1 no 0.104 0 0
3 19 LYS QG 268 no 90.0 99.3 0.229 0.231 0.002 6 2 no 0.174 0 0
3 21 LEU QB 96 no 100.0 79.8 0.142 0.178 0.036 20 11 no 0.254 0 0
3 21 LEU QD 11 no 100.0 99.7 12.470 12.504 0.034 77 43 no 0.178 0 0
3 22 ASP QB 243 no 35.0 93.7 0.004 0.004 0.000 8 2 no 0.075 0 0
3 23 VAL QG 20 no 100.0 99.3 2.410 2.427 0.016 70 56 no 0.296 0 0
3 24 MET QG 40 no 100.0 98.5 0.708 0.719 0.011 38 15 no 0.196 0 0
3 25 VAL QG 31 no 100.0 99.7 6.800 6.821 0.021 55 34 no 0.263 0 0
3 28 PHE QB 217 no 30.0 99.9 0.003 0.003 0.000 10 5 no 0.006 0 0
3 29 HIS QB 264 no 55.0 99.7 0.578 0.580 0.002 6 0 no 0.104 0 0
3 30 LYS QB 180 no 100.0 100.0 0.615 0.615 0.000 13 7 no 0.028 0 0
3 30 LYS QD 225 no 15.0 99.5 0.002 0.002 0.000 10 10 no 0.010 0 0
3 30 LYS QE 316 no 100.0 69.3 0.004 0.005 0.002 3 3 no 0.187 0 0
3 30 LYS QG 183 no 20.0 55.7 0.007 0.012 0.005 13 9 no 0.187 0 0
3 31 TYR QB 137 no 100.0 99.6 0.141 0.142 0.001 16 12 no 0.065 0 0
3 32 SER QB 253 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
3 33 GLY QA 93 no 90.0 18.1 0.000 0.000 0.000 21 17 no 0.079 0 0
3 34 LYS QB 148 no 80.0 99.4 0.776 0.781 0.005 15 11 no 0.156 0 0
3 34 LYS QD 122 no 70.0 98.1 0.743 0.758 0.014 17 14 no 0.229 0 0
3 34 LYS QE 342 no 95.0 62.9 0.001 0.002 0.001 2 2 no 0.123 0 0
3 34 LYS QG 103 no 100.0 100.0 0.002 0.002 0.000 19 13 no 0.123 0 0
3 35 GLU QB 152 no 100.0 88.3 0.003 0.004 0.000 15 14 no 0.198 0 0
3 35 GLU QG 186 no 80.0 8.7 0.001 0.010 0.009 13 13 no 0.231 0 0
3 36 GLY QA 259 no 100.0 0.0 0.000 0.000 0.000 7 6 no 0.000 0 0
3 37 ASP QB 234 no 15.0 88.9 0.015 0.017 0.002 9 6 no 0.127 0 0
3 38 LYS QB 105 no 45.0 90.9 0.218 0.240 0.022 19 17 no 0.321 0 0
3 38 LYS QD 364 no 5.0 12.9 0.000 0.004 0.003 1 1 no 0.244 0 0
3 38 LYS QE 353 no 20.0 56.9 0.004 0.007 0.003 1 0 no 0.239 0 0
3 38 LYS QG 124 no 100.0 86.7 0.015 0.017 0.002 17 16 no 0.243 0 0
3 39 PHE QB 238 no 100.0 0.0 0.000 0.000 0.000 9 8 no 0.000 0 0
3 40 LYS QB 315 no 55.0 86.0 0.033 0.038 0.005 3 3 no 0.148 0 0
3 40 LYS QD 136 no 85.0 97.9 0.788 0.805 0.017 16 12 no 0.282 0 0
3 40 LYS QE 352 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 40 LYS QG 195 no 100.0 0.0 0.000 0.000 0.000 12 10 no 0.000 0 0
3 41 LEU QB 135 no 100.0 98.7 0.252 0.255 0.003 16 11 no 0.148 0 0
3 41 LEU QD 19 no 100.0 99.7 3.389 3.397 0.009 70 46 no 0.293 0 0
3 42 ASN QB 203 no 95.0 100.0 0.254 0.254 0.000 11 6 no 0.000 0 0
3 42 ASN QD 123 no 90.0 32.6 0.002 0.005 0.003 17 16 no 0.198 0 0
3 43 LYS QD 332 no 100.0 100.0 0.002 0.002 0.000 2 1 no 0.139 0 0
3 43 LYS QG 175 no 100.0 99.5 0.107 0.107 0.001 13 4 no 0.076 0 0
3 45 GLU QB 247 no 100.0 100.0 0.422 0.422 0.000 8 6 no 0.022 0 0
3 45 GLU QG 223 no 85.0 98.9 0.065 0.066 0.001 10 9 no 0.068 0 0
3 46 LEU QB 201 no 100.0 99.8 0.676 0.677 0.001 11 5 no 0.075 0 0
3 46 LEU QD 12 no 100.0 99.9 21.207 21.231 0.024 77 51 no 0.141 0 0
3 47 LYS QB 153 no 100.0 100.0 0.016 0.016 0.000 14 3 no 0.000 0 0
3 47 LYS QD 99 no 95.0 99.7 0.696 0.698 0.002 19 4 no 0.111 0 0
3 47 LYS QE 278 no 90.0 98.1 0.196 0.200 0.004 5 1 no 0.118 0 0
3 47 LYS QG 341 no 95.0 98.8 1.828 1.850 0.022 2 2 no 0.235 0 0
3 48 GLU QB 310 no 80.0 40.7 0.058 0.142 0.084 3 2 no 0.493 0 0
3 48 GLU QG 67 no 45.0 20.6 0.007 0.033 0.026 25 16 no 0.235 0 0
3 49 LEU QB 171 no 100.0 99.0 1.350 1.363 0.013 14 11 no 0.174 0 0
3 49 LEU QD 26 no 100.0 99.9 9.877 9.883 0.006 60 48 no 0.148 0 0
3 50 LEU QB 102 no 100.0 99.1 1.392 1.404 0.012 19 10 no 0.141 0 0
3 50 LEU QD 25 no 100.0 99.8 20.633 20.674 0.042 61 25 no 0.131 0 0
3 52 ARG QB 168 no 100.0 63.9 0.249 0.390 0.141 14 10 no 0.493 0 0
3 52 ARG QD 307 no 100.0 99.2 0.424 0.427 0.003 3 1 no 0.161 0 0
3 52 ARG QG 76 no 100.0 100.0 0.258 0.258 0.000 23 16 no 0.000 0 0
3 53 GLU QB 72 no 100.0 99.5 0.618 0.621 0.003 24 16 no 0.108 0 0
3 53 GLU QG 287 no 95.0 98.2 2.146 2.186 0.040 4 0 no 0.338 0 0
3 54 LEU QB 111 no 100.0 100.0 1.207 1.207 0.000 18 9 no 0.000 0 0
3 54 LEU QD 24 no 100.0 99.4 10.134 10.198 0.065 63 33 no 0.280 0 0
3 55 PRO QB 282 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
3 55 PRO QD 191 no 100.0 99.9 0.998 0.999 0.001 12 6 no 0.075 0 0
3 55 PRO QG 296 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
3 56 SER QB 351 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 57 PHE QB 129 no 100.0 99.9 0.146 0.146 0.000 16 7 no 0.050 0 0
3 58 LEU QB 143 no 100.0 98.7 0.520 0.527 0.007 15 6 no 0.252 0 0
3 58 LEU QD 39 no 100.0 100.0 12.025 12.026 0.001 40 13 no 0.000 0 0
3 59 GLY QA 116 no 90.0 96.7 0.188 0.194 0.006 18 12 no 0.142 0 0
3 60 LYS QB 263 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.105 0 0
3 60 LYS QD 363 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
3 60 LYS QG 350 no 30.0 90.0 0.031 0.035 0.003 1 0 no 0.212 0 0
3 61 ARG QB 190 no 65.0 100.0 0.004 0.004 0.000 12 4 no 0.000 0 0
3 61 ARG QD 349 no 70.0 100.0 0.179 0.179 0.000 1 0 no 0.000 0 0
3 61 ARG QG 199 no 100.0 100.0 1.049 1.049 0.000 11 3 no 0.073 0 0
3 63 ASP QB 188 no 100.0 98.0 0.372 0.379 0.008 12 1 no 0.166 0 0
3 64 GLU QB 229 no 100.0 99.6 0.036 0.036 0.000 9 2 no 0.055 0 0
3 67 PHE QB 348 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 68 GLN QE 340 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
3 68 GLN QG 347 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 69 LYS QB 245 no 100.0 99.8 0.550 0.551 0.001 8 4 no 0.094 0 0
3 69 LYS QD 228 no 100.0 97.0 1.288 1.328 0.040 9 2 no 0.324 0 0
3 69 LYS QE 331 no 60.0 99.8 0.071 0.071 0.000 2 1 no 0.054 0 0
3 69 LYS QG 267 no 95.0 100.0 0.034 0.034 0.000 6 2 no 0.000 0 0
3 70 LEU QB 91 no 100.0 100.0 0.032 0.032 0.000 21 10 no 0.000 0 0
3 70 LEU QD 7 no 100.0 98.7 10.556 10.693 0.137 90 60 no 0.446 0 0
3 71 MET QB 109 no 100.0 100.0 2.115 2.116 0.001 18 8 no 0.089 0 0
3 71 MET QG 83 no 100.0 99.9 1.060 1.061 0.002 22 13 no 0.079 0 0
3 72 SER QB 330 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
3 73 ASN QB 61 no 100.0 62.7 1.302 2.078 0.776 26 18 no 0.124 0 0
3 73 ASN QD 227 no 80.0 99.9 0.209 0.209 0.000 9 2 no 0.046 0 0
3 74 LEU QB 133 no 100.0 98.4 0.049 0.050 0.001 16 10 no 0.077 0 0
3 74 LEU QD 5 no 100.0 99.2 20.069 20.223 0.154 100 66 no 0.403 0 0
3 75 ASP QB 128 no 80.0 92.6 0.040 0.043 0.003 16 7 no 0.130 0 0
3 76 SER QB 210 no 85.0 99.9 0.916 0.917 0.001 10 3 no 0.130 0 0
3 77 ASN QB 216 no 5.0 96.8 0.035 0.036 0.001 10 5 no 0.130 0 0
3 77 ASN QD 284 no 20.0 100.0 0.001 0.001 0.000 5 3 no 0.000 0 0
3 78 ARG QD 322 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 78 ARG QG 346 no 15.0 100.0 0.009 0.009 0.000 1 0 no 0.000 0 0
3 79 ASP QB 269 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
3 80 ASN QB 157 no 100.0 98.3 0.517 0.527 0.009 14 6 no 0.197 0 0
3 80 ASN QD 271 no 70.0 98.5 0.139 0.141 0.002 6 5 no 0.168 0 0
3 81 GLU QB 306 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
3 81 GLU QG 249 no 90.0 99.7 1.723 1.728 0.005 8 7 no 0.148 0 0
3 82 VAL QG 17 no 100.0 99.3 14.321 14.423 0.103 70 40 no 0.548 0 2
3 83 ASP QB 262 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.109 0 0
3 84 PHE QB 240 no 100.0 100.0 0.494 0.494 0.000 8 0 no 0.000 0 0
3 85 GLN QB 233 no 55.0 28.8 0.085 0.294 0.209 9 6 no 0.627 0 1
3 85 GLN QE 285 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
3 85 GLN QG 221 no 100.0 100.0 1.258 1.258 0.000 10 8 no 0.024 0 0
3 86 GLU QB 218 no 85.0 97.7 0.098 0.100 0.002 10 6 no 0.548 0 2
3 86 GLU QG 134 no 100.0 96.7 1.151 1.191 0.040 16 11 no 0.274 0 0
3 87 TYR QB 125 no 100.0 99.6 2.618 2.629 0.011 16 4 no 0.131 0 0
3 88 CYS QB 94 no 100.0 19.5 0.268 1.374 1.105 20 6 yes 1.391 8 9
3 89 VAL QG 8 no 100.0 99.3 18.004 18.140 0.135 84 39 yes 1.017 1 2
3 90 PHE QB 132 no 80.0 41.1 0.047 0.113 0.067 16 9 no 0.011 0 0
3 91 LEU QB 63 no 100.0 99.8 0.693 0.694 0.001 25 10 no 0.208 0 0
3 91 LEU QD 28 no 100.0 99.2 11.315 11.412 0.097 57 21 no 0.397 0 0
3 92 SER QB 65 no 100.0 98.5 0.073 0.074 0.001 25 13 no 0.078 0 0
3 93 CYS QB 48 no 85.0 79.0 0.026 0.033 0.007 30 22 no 0.224 0 0
3 94 ILE QG 43 no 85.0 99.3 0.047 0.048 0.000 33 13 no 0.046 0 0
3 96 MET QB 256 no 100.0 58.7 0.000 0.000 0.000 7 5 no 0.037 0 0
3 96 MET QG 127 no 100.0 100.0 0.170 0.170 0.000 16 6 no 0.000 0 0
3 97 MET QB 126 no 100.0 99.2 3.147 3.174 0.027 16 6 no 0.280 0 0
3 97 MET QG 209 no 100.0 91.3 0.234 0.257 0.022 10 3 no 0.252 0 0
3 98 CYS QB 108 no 85.0 100.0 0.843 0.843 0.000 18 8 no 0.037 0 0
3 99 ASN QB 239 no 10.0 99.9 0.009 0.009 0.000 8 0 no 0.012 0 0
3 100 GLU QB 244 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
3 100 GLU QG 266 no 60.0 99.4 0.588 0.592 0.004 6 2 no 0.157 0 0
3 101 PHE QB 196 no 95.0 91.9 0.366 0.398 0.032 11 1 no 0.312 0 0
3 102 PHE QB 174 no 100.0 98.4 2.214 2.250 0.035 13 4 no 0.316 0 0
3 103 GLU QB 179 no 15.0 88.0 0.141 0.160 0.019 13 7 no 0.263 0 0
3 103 GLU QG 208 no 40.0 90.2 0.021 0.023 0.002 10 2 no 0.111 0 0
3 104 GLY QA 277 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
3 105 PHE QB 144 no 100.0 99.3 1.814 1.827 0.013 15 8 no 0.275 0 0
3 106 PRO QB 321 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 106 PRO QD 220 no 5.0 7.8 0.000 0.001 0.001 10 7 no 0.091 0 0
3 107 ASP QB 295 no 50.0 97.3 0.068 0.069 0.002 4 2 no 0.111 0 0
3 108 LYS QB 301 no 90.0 31.6 0.001 0.003 0.002 3 0 no 0.191 0 0
3 109 GLN QB 320 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.088 0 0
3 110 PRO QB 362 no 5.0 0.5 0.000 0.001 0.001 1 1 no 0.103 0 0
3 110 PRO QD 345 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 111 ARG QB 339 no 100.0 100.0 0.000 0.000 0.000 2 2 no 0.067 0 0
3 112 LYS QB 314 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
3 113 LYS QB 338 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
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