NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
569924 |
2mbg   |
17608 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mbg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 333
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 2.7
_Stereo_assign_list.Deassign_count 16
_Stereo_assign_list.Deassign_percentage 4.8
_Stereo_assign_list.Model_count 35
_Stereo_assign_list.Total_e_low_states 13.654
_Stereo_assign_list.Total_e_high_states 77.894
_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 77 no 45.7 29.7 0.028 0.094 0.066 12 6 no 0.513 0 12
1 2 MET QG 150 no 34.3 28.1 0.026 0.092 0.066 9 7 no 0.513 0 12
1 3 PRO QB 99 no 85.7 65.4 0.012 0.018 0.006 11 5 no 0.163 0 0
1 3 PRO QD 129 no 100.0 0.0 0.000 0.004 0.004 10 6 no 0.105 0 0
1 4 ASN QB 73 yes 91.4 93.0 0.675 0.726 0.051 12 5 no 0.863 0 3
1 4 ASN QD 56 no 22.9 91.4 0.074 0.081 0.007 13 5 no 0.296 0 0
1 6 LYS QB 171 no 91.4 79.0 0.001 0.001 0.000 7 0 no 0.145 0 0
1 6 LYS QD 218 no 2.9 48.0 0.001 0.003 0.002 5 1 no 0.112 0 0
1 6 LYS QG 140 no 74.3 38.5 0.018 0.047 0.029 9 3 no 0.719 0 3
1 7 PRO QB 221 no 97.1 96.4 0.004 0.004 0.000 5 2 no 0.296 0 0
1 8 ILE QG 264 no 14.3 100.0 0.009 0.009 0.000 3 2 no 0.000 0 0
1 9 PHE QB 185 no 100.0 21.4 0.000 0.000 0.000 7 5 no 0.014 0 0
1 10 GLY QA 174 no 34.3 100.0 0.055 0.055 0.000 7 2 no 0.014 0 0
1 11 ILE QG 263 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 12 PRO QB 156 no 100.0 99.9 0.460 0.460 0.000 8 1 no 0.075 0 0
1 12 PRO QD 201 no 100.0 99.8 0.029 0.029 0.000 6 2 no 0.349 0 0
1 12 PRO QG 200 no 82.9 100.0 0.031 0.031 0.000 6 2 no 0.000 0 0
1 15 ASP QB 167 no 77.1 78.0 0.172 0.220 0.048 8 5 no 0.863 0 3
1 18 GLU QB 128 no 100.0 100.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 19 ARG QB 333 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 19 ARG QD 332 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 19 ARG QG 184 no 60.0 20.6 0.010 0.048 0.038 7 5 no 0.759 0 3
1 21 MET QB 98 no 94.3 84.0 0.086 0.102 0.016 11 5 no 0.625 0 1
1 21 MET QG 45 no 82.9 71.5 0.117 0.164 0.047 14 8 no 0.645 0 2
1 22 MET QB 316 no 45.7 88.4 0.364 0.412 0.048 1 0 no 0.735 0 2
1 23 TYR QB 283 no 42.9 100.0 0.009 0.009 0.000 2 1 no 0.000 0 0
1 24 ASP QB 158 no 97.1 79.9 0.001 0.001 0.000 8 2 no 0.146 0 0
1 25 GLY QA 88 no 97.1 97.9 0.003 0.003 0.000 11 2 no 0.319 0 0
1 26 ILE QG 217 no 100.0 100.0 0.034 0.034 0.000 5 1 no 0.008 0 0
1 27 ARG QB 113 no 68.6 97.3 0.035 0.036 0.001 10 3 no 0.117 0 0
1 27 ARG QD 244 no 2.9 91.4 0.000 0.000 0.000 4 1 no 0.023 0 0
1 28 LEU QB 315 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 PRO QB 225 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 29 PRO QD 194 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 29 PRO QG 253 no 37.1 27.3 0.018 0.065 0.048 4 4 no 0.759 0 3
1 32 PHE QB 76 no 97.1 92.7 0.159 0.171 0.012 12 6 no 0.625 0 1
1 33 ARG QB 282 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 33 ARG QD 292 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 33 ARG QG 314 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.099 0 0
1 34 GLU QB 313 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 34 GLU QG 281 no 28.6 5.9 0.000 0.003 0.003 2 1 no 0.285 0 0
1 35 CYS QB 95 no 51.4 40.9 0.524 1.280 0.756 11 4 yes 1.694 18 18
1 36 ILE QG 108 no 100.0 0.0 0.000 0.000 0.000 10 1 no 0.000 0 0
1 37 ASP QB 59 no 28.6 98.0 0.001 0.001 0.000 13 6 no 0.016 0 0
1 38 TYR QB 272 no 100.0 99.6 0.007 0.007 0.000 2 0 no 0.338 0 0
1 40 GLU QB 220 no 97.1 99.8 0.004 0.004 0.000 5 2 no 0.258 0 0
1 40 GLU QG 228 no 100.0 2.2 0.000 0.000 0.000 5 5 no 0.039 0 0
1 41 LYS QB 50 no 97.1 96.5 0.463 0.480 0.017 13 2 no 0.738 0 1
1 41 LYS QD 216 no 91.4 95.8 0.859 0.896 0.037 5 1 no 0.839 0 1
1 41 LYS QE 291 no 2.9 100.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 41 LYS QG 43 no 91.4 84.5 0.779 0.923 0.143 14 4 no 0.936 0 5
1 42 TYR QB 188 no 85.7 100.0 0.080 0.080 0.000 6 0 no 0.000 0 0
1 43 GLY QA 154 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 44 MET QG 71 no 80.0 67.1 0.041 0.062 0.020 12 4 no 0.507 0 1
1 45 LYS QB 42 no 68.6 92.2 0.039 0.042 0.003 14 3 no 0.686 0 1
1 45 LYS QD 331 no 100.0 83.1 0.000 0.000 0.000 1 1 no 0.112 0 0
1 45 LYS QG 69 no 37.1 8.2 0.002 0.021 0.019 12 3 no 0.452 0 0
1 46 CYS QB 21 no 68.6 80.2 0.378 0.471 0.093 17 5 no 0.991 0 4
1 47 GLU QB 147 no 74.3 98.0 0.119 0.121 0.002 9 5 no 0.230 0 0
1 47 GLU QG 38 no 62.9 2.6 0.004 0.143 0.139 15 9 no 0.962 0 6
1 48 GLY QA 258 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 49 ILE QG 312 no 28.6 100.0 0.011 0.011 0.000 1 0 no 0.000 0 0
1 50 TYR QB 330 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 51 ARG QB 122 no 100.0 0.0 0.000 0.000 0.000 10 5 no 0.000 0 0
1 51 ARG QD 183 no 57.1 43.2 0.179 0.415 0.236 7 5 no 0.735 0 2
1 51 ARG QG 290 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 53 SER QB 193 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 54 GLY QA 192 no 20.0 38.3 0.002 0.006 0.004 6 1 no 0.271 0 0
1 55 ILE QG 215 no 45.7 100.0 0.006 0.006 0.000 5 1 no 0.000 0 0
1 56 LYS QB 236 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 LYS QG 271 no 5.7 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LYS QB 149 no 100.0 42.0 0.003 0.008 0.004 9 7 no 0.214 0 0
1 58 LYS QD 148 no 77.1 65.7 0.382 0.582 0.200 9 6 no 0.773 0 5
1 58 LYS QE 329 no 100.0 45.7 0.000 0.000 0.000 1 1 no 0.076 0 0
1 58 LYS QG 121 no 42.9 92.2 0.165 0.179 0.014 10 5 yes 1.756 2 7
1 60 ASP QB 137 no 11.4 99.6 0.001 0.001 0.000 9 2 no 0.010 0 0
1 61 GLU QB 180 no 22.9 5.7 0.000 0.002 0.002 7 4 no 0.098 0 0
1 61 GLU QG 127 no 28.6 41.4 0.032 0.076 0.045 10 6 no 0.773 0 3
1 62 LEU QB 157 no 5.7 100.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 63 LYS QB 249 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 63 LYS QD 94 no 60.0 33.3 0.099 0.297 0.198 11 4 yes 1.427 3 10
1 63 LYS QE 270 no 88.6 91.0 0.032 0.035 0.003 2 0 no 0.725 0 3
1 63 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.000 0 0
1 66 TYR QB 311 no 37.1 98.0 0.032 0.033 0.001 1 0 no 0.136 0 0
1 67 ASP QB 67 yes 100.0 99.9 0.191 0.192 0.000 12 2 no 0.057 0 0
1 68 ARG QB 166 no 82.9 73.3 0.024 0.033 0.009 8 5 no 0.333 0 0
1 68 ARG QD 243 no 5.7 95.9 0.000 0.000 0.000 4 1 no 0.013 0 0
1 68 ARG QG 182 no 97.1 58.4 0.004 0.008 0.003 7 5 no 0.346 0 0
1 70 GLU QB 58 no 62.9 50.1 0.060 0.120 0.060 13 6 yes 1.089 1 5
1 70 GLU QG 181 no 97.1 33.7 0.002 0.005 0.003 7 5 no 0.383 0 0
1 71 SER QB 107 no 65.7 93.8 0.250 0.267 0.017 10 1 no 0.528 0 1
1 73 ASN QB 9 yes 88.6 90.1 0.244 0.271 0.027 21 11 no 0.343 0 0
1 73 ASN QD 1 no 100.0 99.6 0.480 0.483 0.002 27 14 no 0.157 0 0
1 74 LEU QB 106 no 71.4 34.9 0.065 0.187 0.122 10 1 no 0.225 0 0
1 75 GLU QB 224 no 88.6 84.7 0.017 0.020 0.003 5 3 no 0.215 0 0
1 75 GLU QG 63 no 85.7 89.4 0.061 0.068 0.007 13 7 no 0.193 0 0
1 76 ASP QB 170 no 25.7 58.5 0.001 0.001 0.000 7 0 no 0.080 0 0
1 77 TYR QB 280 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 78 GLU QB 262 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 78 GLU QG 269 no 5.7 89.5 0.000 0.000 0.000 2 0 no 0.041 0 0
1 79 PRO QD 199 yes 100.0 99.7 0.329 0.330 0.001 6 2 no 0.112 0 0
1 80 ASN QB 100 no 94.3 23.6 0.001 0.004 0.003 11 6 no 0.271 0 0
1 80 ASN QD 44 no 40.0 39.5 0.223 0.564 0.341 14 7 no 0.214 0 0
1 84 SER QB 310 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 85 LEU QB 289 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 86 LEU QB 210 no 97.1 98.7 0.410 0.416 0.005 5 0 no 0.398 0 0
1 87 LYS QE 242 no 48.6 30.2 0.024 0.079 0.055 4 1 no 0.735 0 2
1 88 GLN QB 139 no 68.6 76.2 1.599 2.098 0.498 9 3 yes 1.213 1 10
1 88 GLN QE 87 no 77.1 99.6 0.186 0.186 0.001 11 2 no 0.090 0 0
1 88 GLN QG 279 no 100.0 100.0 0.000 0.000 0.000 2 1 no 0.075 0 0
1 89 TYR QB 223 no 11.4 0.8 0.000 0.003 0.003 5 3 no 0.285 0 0
1 90 LEU QB 235 no 77.1 18.3 0.009 0.048 0.039 4 0 no 0.469 0 0
1 91 ARG QB 126 no 62.9 99.9 0.088 0.088 0.000 10 6 no 0.047 0 0
1 91 ARG QG 251 no 65.7 97.1 0.150 0.154 0.004 4 3 no 0.239 0 0
1 92 ASP QB 125 no 80.0 3.3 0.000 0.003 0.003 10 6 no 0.285 0 0
1 93 LEU QB 198 no 100.0 100.0 0.062 0.062 0.000 6 2 no 0.000 0 0
1 94 PRO QB 261 no 91.4 99.8 0.127 0.127 0.000 3 1 no 0.093 0 0
1 94 PRO QD 120 no 100.0 100.0 0.194 0.194 0.000 10 5 no 0.014 0 0
1 94 PRO QG 309 no 100.0 100.0 0.568 0.569 0.000 1 0 no 0.066 0 0
1 95 GLU QB 328 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 95 GLU QG 49 no 100.0 99.2 1.361 1.372 0.011 13 2 no 0.181 0 0
1 96 ASN QB 27 no 74.3 99.3 0.014 0.014 0.000 16 7 no 0.047 0 0
1 96 ASN QD 13 no 80.0 76.5 0.061 0.079 0.019 20 11 no 0.228 0 0
1 97 LEU QB 119 no 57.1 100.0 0.004 0.004 0.000 10 5 no 0.000 0 0
1 98 LEU QB 24 no 77.1 1.9 0.025 1.277 1.253 17 11 yes 1.687 23 24
1 100 LYS QB 29 no 100.0 100.0 0.883 0.883 0.000 16 10 no 0.000 0 0
1 100 LYS QD 327 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 100 LYS QG 288 no 91.4 40.6 0.849 2.093 1.243 2 2 no 0.423 0 0
1 101 GLU QB 143 no 100.0 81.9 0.104 0.127 0.023 9 4 no 0.000 0 0
1 101 GLU QG 142 no 65.7 20.5 0.265 1.292 1.027 9 4 yes 1.591 23 24
1 102 LEU QB 130 no 14.3 85.9 0.001 0.001 0.000 10 7 no 0.052 0 0
1 104 PRO QB 80 no 100.0 0.0 0.000 0.000 0.000 12 7 no 0.000 0 0
1 104 PRO QD 23 no 100.0 100.0 0.116 0.116 0.000 17 8 no 0.000 0 0
1 105 ARG QD 248 no 11.4 13.8 0.002 0.016 0.014 4 2 no 0.434 0 0
1 106 PHE QB 70 no 100.0 38.4 0.005 0.014 0.009 12 4 no 0.434 0 0
1 107 GLU QB 227 no 14.3 44.9 0.000 0.000 0.000 5 4 no 0.023 0 0
1 107 GLU QG 287 no 100.0 100.0 0.000 0.000 0.000 2 2 no 0.252 0 0
1 108 GLU QB 207 no 74.3 92.4 0.005 0.006 0.000 6 4 no 0.068 0 0
1 108 GLU QG 260 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 110 CYS QB 93 no 2.9 88.8 0.003 0.003 0.000 11 4 no 0.106 0 0
1 111 GLY QA 112 no 14.3 100.0 0.000 0.000 0.000 10 3 no 0.000 0 0
1 112 ARG QB 308 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 112 ARG QD 3 no 80.0 71.1 0.032 0.044 0.013 23 7 no 0.417 0 0
1 112 ARG QG 62 no 97.1 99.3 1.055 1.062 0.008 13 7 no 0.210 0 0
1 115 GLU QB 173 no 60.0 72.2 0.105 0.145 0.040 7 2 no 0.559 0 2
1 117 GLU QB 103 no 65.7 99.5 0.108 0.109 0.001 11 9 no 0.135 0 0
1 117 GLU QG 307 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 118 LYS QB 40 no 100.0 100.0 0.597 0.597 0.000 14 2 no 0.000 0 0
1 118 LYS QD 306 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 118 LYS QE 136 no 25.7 83.6 0.067 0.080 0.013 9 2 no 0.343 0 0
1 120 GLN QB 153 no 8.6 93.7 0.006 0.006 0.000 9 9 no 0.079 0 0
1 120 GLN QE 37 no 100.0 91.1 0.500 0.549 0.049 15 7 no 0.657 0 3
1 120 GLN QG 48 no 91.4 86.5 0.950 1.098 0.148 14 12 yes 1.201 3 6
1 121 GLU QB 152 no 14.3 88.1 0.004 0.004 0.001 9 9 no 0.135 0 0
1 121 GLU QG 28 no 17.1 11.7 0.027 0.230 0.203 16 10 no 0.923 0 10
1 122 PHE QB 155 no 100.0 100.0 0.080 0.080 0.000 8 1 no 0.000 0 0
1 123 GLN QB 6 no 82.9 23.4 0.066 0.283 0.216 23 16 no 0.923 0 11
1 123 GLN QE 19 no 100.0 100.0 0.585 0.585 0.000 18 13 no 0.000 0 0
1 123 GLN QG 8 no 100.0 100.0 0.811 0.811 0.000 22 15 no 0.033 0 0
1 124 ARG QB 326 no 100.0 100.0 0.001 0.001 0.000 1 1 no 0.217 0 0
1 124 ARG QD 26 no 100.0 83.8 1.398 1.668 0.270 16 7 no 0.923 0 10
1 124 ARG QG 252 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 125 LEU QB 234 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 126 LEU QB 247 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 127 LYS QB 241 no 100.0 100.0 0.015 0.015 0.000 4 1 no 0.000 0 0
1 127 LYS QD 266 no 97.1 95.8 1.659 1.732 0.073 3 3 no 0.398 0 0
1 127 LYS QG 11 no 100.0 100.0 2.387 2.387 0.000 20 7 no 0.085 0 0
1 128 GLU QB 286 no 34.3 2.1 0.001 0.040 0.039 2 2 no 0.357 0 0
1 128 GLU QG 72 no 82.9 76.9 0.248 0.322 0.074 12 5 yes 1.099 1 1
1 129 LEU QB 131 no 100.0 1.8 0.022 1.252 1.230 10 8 yes 1.627 23 24
1 130 PRO QB 97 no 100.0 100.0 1.255 1.255 0.000 11 5 no 0.000 0 0
1 130 PRO QD 118 no 100.0 0.0 0.000 0.000 0.000 10 5 no 0.000 0 0
1 131 GLU QB 205 no 22.9 30.4 0.007 0.024 0.016 6 3 no 0.453 0 0
1 131 GLU QG 124 no 28.6 51.6 0.060 0.116 0.056 10 6 no 0.806 0 4
1 132 CYS QB 240 yes 77.1 74.4 0.111 0.149 0.038 4 1 no 0.480 0 0
1 133 ASN QB 197 no 71.4 15.1 0.000 0.002 0.001 6 2 no 0.175 0 0
1 133 ASN QD 105 no 8.6 29.4 0.001 0.002 0.002 10 1 no 0.112 0 0
1 134 TYR QB 111 no 60.0 100.0 0.004 0.004 0.000 10 3 no 0.000 0 0
1 136 LEU QB 110 no 42.9 100.0 0.002 0.002 0.000 10 3 no 0.000 0 0
1 137 ILE QG 39 no 100.0 100.0 1.100 1.100 0.000 14 2 no 0.004 0 0
1 138 SER QB 32 no 88.6 92.5 1.137 1.230 0.093 15 4 no 0.832 0 7
1 139 TRP QB 146 no 82.9 72.5 0.007 0.010 0.003 9 5 no 0.135 0 0
1 140 LEU QB 176 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 141 ILE QG 141 no 100.0 98.1 0.093 0.095 0.002 9 4 no 0.093 0 0
1 143 HIS QB 133 no 97.1 97.9 0.130 0.133 0.003 9 1 no 0.135 0 0
1 144 MET QB 179 no 22.9 100.0 0.010 0.010 0.000 7 4 no 0.000 0 0
1 144 MET QG 116 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 145 ASP QB 104 no 100.0 100.0 0.038 0.038 0.000 10 1 no 0.016 0 0
1 148 ILE QG 305 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 150 LYS QB 233 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 150 LYS QD 278 no 60.0 56.2 0.319 0.567 0.248 2 1 no 0.998 0 9
1 150 LYS QE 257 no 62.9 7.5 0.022 0.289 0.268 3 0 yes 1.245 6 7
1 150 LYS QG 161 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 151 GLU QB 41 no 74.3 62.6 0.156 0.249 0.093 14 3 no 0.622 0 8
1 151 GLU QG 145 no 25.7 72.7 0.028 0.038 0.010 9 5 no 0.326 0 0
1 152 LEU QB 25 no 85.7 66.8 0.517 0.773 0.256 16 3 yes 1.420 3 9
1 153 GLU QG 89 no 22.9 23.9 0.062 0.260 0.198 11 3 no 0.998 0 9
1 155 LYS QB 246 no 100.0 96.5 0.001 0.001 0.000 4 2 no 0.137 0 0
1 155 LYS QD 53 no 68.6 30.6 0.187 0.611 0.424 13 3 yes 1.212 10 18
1 155 LYS QE 304 no 88.6 56.7 0.013 0.023 0.010 1 0 no 0.417 0 0
1 155 LYS QG 61 no 65.7 58.2 0.263 0.452 0.189 13 7 no 0.962 0 7
1 156 MET QB 83 no 94.3 96.8 0.267 0.275 0.009 12 9 no 0.320 0 0
1 156 MET QG 169 yes 97.1 98.2 0.188 0.191 0.004 8 6 no 0.240 0 0
1 157 ASN QB 35 no 100.0 0.0 0.000 0.000 0.000 15 6 no 0.000 0 0
1 157 ASN QD 55 no 94.3 98.6 0.057 0.058 0.001 13 4 no 0.082 0 0
1 158 ILE QG 172 no 97.1 93.7 0.044 0.047 0.003 7 2 no 0.244 0 0
1 159 GLN QB 82 no 100.0 90.9 0.541 0.596 0.054 12 8 no 0.735 0 2
1 159 GLN QE 7 no 80.0 67.5 0.382 0.566 0.184 22 11 yes 1.068 1 7
1 160 ASN QB 277 no 8.6 1.9 0.000 0.001 0.001 2 1 no 0.114 0 0
1 160 ASN QD 33 yes 80.0 56.0 0.256 0.458 0.201 15 5 no 0.349 0 0
1 161 ILE QG 232 no 100.0 100.0 0.002 0.002 0.000 4 0 no 0.188 0 0
1 163 ILE QG 5 no 100.0 100.0 0.245 0.245 0.000 23 11 no 0.036 0 0
1 165 LEU QB 17 no 51.4 81.3 1.105 1.358 0.253 19 9 no 0.848 0 3
1 166 SER QB 303 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 167 PRO QB 206 no 97.1 100.0 0.127 0.127 0.000 6 4 no 0.000 0 0
1 167 PRO QD 75 no 100.0 82.2 0.478 0.581 0.104 12 6 no 0.621 0 1
1 167 PRO QG 102 no 100.0 100.0 0.054 0.054 0.000 11 9 no 0.735 0 2
1 170 GLN QB 30 no 2.9 3.2 0.000 0.001 0.001 16 12 no 0.131 0 0
1 170 GLN QE 16 no 25.7 97.6 0.052 0.054 0.001 19 9 no 0.109 0 0
1 170 GLN QG 10 no 77.1 56.4 0.233 0.412 0.180 21 12 no 0.850 0 9
1 171 ILE QG 66 no 97.1 95.9 0.047 0.049 0.002 13 10 no 0.234 0 0
1 172 SER QB 302 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 173 ASN QB 231 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 173 ASN QD 14 no 97.1 99.7 0.049 0.050 0.000 19 4 no 0.033 0 0
1 174 ARG QD 301 no 68.6 22.9 0.007 0.030 0.023 1 0 no 0.550 0 2
1 174 ARG QG 300 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 176 LEU QB 204 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 177 TYR QB 86 no 100.0 100.0 0.456 0.456 0.000 11 2 no 0.000 0 0
1 179 PHE QB 115 no 74.3 34.5 0.004 0.011 0.007 10 4 no 0.356 0 0
1 180 PHE QB 175 no 100.0 0.0 0.000 0.002 0.002 7 3 no 0.114 0 0
1 182 HIS QB 196 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 184 GLN QB 276 no 100.0 97.7 2.112 2.162 0.050 2 1 no 0.417 0 0
1 184 GLN QE 31 no 100.0 99.7 1.782 1.788 0.005 15 4 no 0.215 0 0
1 184 GLN QG 265 no 100.0 100.0 1.107 1.107 0.000 3 3 no 0.000 0 0
1 185 GLU QG 256 no 65.7 98.1 0.009 0.009 0.000 3 0 no 0.067 0 0
1 186 LEU QB 187 yes 91.4 89.5 0.344 0.384 0.041 6 0 no 0.937 0 1
1 187 PHE QB 109 no 62.9 76.4 0.003 0.004 0.001 10 2 no 0.394 0 0
1 188 GLY QA 54 no 100.0 89.3 0.219 0.245 0.026 13 4 no 0.221 0 0
1 189 ASN QD 85 no 100.0 98.7 1.440 1.459 0.019 11 1 no 0.221 0 0
1 192 LEU QB 135 no 5.7 100.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 193 LYS QB 20 no 77.1 5.0 0.001 0.020 0.019 17 1 no 0.680 0 1
1 193 LYS QE 299 no 97.1 98.4 0.008 0.009 0.000 1 0 no 0.377 0 0
1 193 LYS QG 250 no 31.4 90.8 0.018 0.020 0.002 4 3 no 0.221 0 0
1 194 GLN QB 255 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 194 GLN QE 15 no 100.0 89.4 0.888 0.994 0.105 19 7 yes 1.313 1 2
1 194 GLN QG 195 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 196 MET QB 268 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 196 MET QG 164 no 88.6 81.5 0.033 0.041 0.008 8 4 no 0.477 0 0
1 197 LYS QG 214 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 198 PRO QB 165 no 100.0 0.0 0.000 0.000 0.000 8 5 no 0.000 0 0
1 198 PRO QD 47 no 2.9 89.8 0.007 0.008 0.001 14 9 no 0.082 0 0
1 198 PRO QG 298 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 199 LEU QB 191 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.080 0 0
1 200 ARG QD 275 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 201 TRP QB 245 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 202 SER QB 325 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 203 ASN QD 267 no 85.7 89.0 0.050 0.056 0.006 2 0 no 0.157 0 0
1 204 MET QB 230 no 28.6 94.4 0.042 0.045 0.003 4 0 no 0.166 0 0
1 204 MET QG 213 yes 94.3 83.5 2.037 2.441 0.404 5 1 yes 1.707 4 13
1 207 MET QB 160 no 80.0 99.4 0.420 0.423 0.003 8 3 no 0.122 0 0
1 207 MET QG 226 no 68.6 73.9 0.099 0.134 0.035 5 4 no 0.000 0 0
1 208 PRO QB 212 no 20.0 100.0 0.001 0.001 0.000 5 1 no 0.000 0 0
1 208 PRO QD 163 no 48.6 9.2 0.000 0.005 0.004 8 4 no 0.368 0 0
1 208 PRO QG 208 no 88.6 100.0 0.003 0.003 0.000 6 5 no 0.000 0 0
1 210 LEU QB 239 no 100.0 100.0 0.000 0.000 0.000 4 1 no 0.016 0 0
1 211 PRO QB 151 no 14.3 100.0 0.003 0.003 0.000 9 8 no 0.000 0 0
1 211 PRO QD 96 no 31.4 64.8 0.003 0.004 0.001 11 5 no 0.167 0 0
1 212 GLU QB 162 no 25.7 94.5 0.001 0.001 0.000 8 4 no 0.227 0 0
1 212 GLU QG 92 no 91.4 99.5 0.068 0.068 0.000 11 4 no 0.091 0 0
1 214 GLN QB 274 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 214 GLN QE 2 no 100.0 98.3 0.993 1.011 0.017 24 7 no 0.202 0 0
1 214 GLN QG 46 no 60.0 31.4 0.015 0.049 0.033 14 9 no 0.219 0 0
1 217 ILE QG 79 no 100.0 100.0 0.025 0.025 0.000 12 7 no 0.000 0 0
1 218 LYS QB 159 no 94.3 85.0 0.001 0.001 0.000 8 3 no 0.174 0 0
1 218 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 13 8 no 0.000 0 0
1 219 GLU QB 324 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 219 GLU QG 138 no 71.4 32.0 0.083 0.259 0.176 9 3 no 0.815 0 10
1 220 GLU QB 297 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 222 ARG QB 296 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 222 ARG QG 203 no 100.0 100.0 0.000 0.000 0.000 6 3 no 0.091 0 0
1 223 ARG QG 295 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 224 GLN QB 294 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 225 GLU QB 285 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 225 GLU QG 132 no 34.3 95.7 0.004 0.005 0.000 9 1 no 0.083 0 0
1 226 PHE QB 222 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 227 LEU QB 178 no 100.0 100.0 0.000 0.000 0.000 7 4 no 0.042 0 0
1 228 LEU QB 78 no 100.0 100.0 0.427 0.427 0.000 12 7 no 0.000 0 0
1 229 ASN QB 60 no 97.1 91.1 0.034 0.038 0.003 13 7 no 0.171 0 0
1 229 ASN QD 36 no 100.0 99.7 2.323 2.330 0.007 15 7 no 0.231 0 0
1 230 CYS QB 114 no 82.9 90.7 0.033 0.036 0.003 10 4 no 0.171 0 0
1 231 LEU QB 202 no 80.0 32.6 0.001 0.002 0.002 6 3 no 0.162 0 0
1 232 HIS QB 52 no 100.0 100.0 0.000 0.000 0.000 13 3 no 0.023 0 0
1 233 ARG QB 219 no 11.4 100.0 0.017 0.017 0.000 5 2 no 0.000 0 0
1 233 ARG QD 323 no 5.7 99.2 0.003 0.003 0.000 1 1 no 0.023 0 0
1 233 ARG QG 322 no 77.1 99.4 0.229 0.231 0.001 1 1 no 0.115 0 0
1 234 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 15 6 no 0.039 0 0
1 235 LEU QB 177 no 8.6 99.2 0.008 0.008 0.000 7 4 no 0.039 0 0
1 236 GLN QB 273 no 2.9 100.0 0.001 0.001 0.000 2 1 no 0.000 0 0
1 236 GLN QE 51 no 100.0 99.7 2.043 2.050 0.007 13 3 no 0.168 0 0
1 237 GLY QA 168 no 2.9 93.8 0.053 0.056 0.003 8 6 no 0.271 0 0
1 238 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.010 0 0
1 239 ILE QG 22 no 100.0 99.6 0.774 0.778 0.003 17 6 no 0.271 0 0
1 240 LYS QB 209 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 240 LYS QD 259 no 97.1 100.0 0.626 0.626 0.000 3 1 no 0.000 0 0
1 240 LYS QG 190 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 241 ASP QB 84 no 68.6 94.1 0.015 0.016 0.001 11 0 no 0.101 0 0
1 242 LEU QB 144 no 77.1 97.0 0.090 0.093 0.003 9 5 no 0.224 0 0
1 243 SER QB 254 no 42.9 98.8 0.004 0.004 0.000 3 0 no 0.040 0 0
1 244 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 13 6 no 0.000 0 0
1 244 LYS QD 321 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 244 LYS QG 134 no 94.3 100.0 0.313 0.313 0.000 9 2 no 0.018 0 0
1 245 GLU QB 320 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 245 GLU QG 12 no 100.0 98.6 0.069 0.070 0.001 20 9 no 0.083 0 0
1 246 GLU QB 238 no 62.9 78.8 0.011 0.014 0.003 4 1 no 0.116 0 0
1 246 GLU QG 117 no 80.0 95.4 0.020 0.021 0.001 10 5 no 0.083 0 0
1 247 ARG QB 319 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 248 LEU QB 4 no 77.1 28.1 0.003 0.011 0.008 23 9 no 0.188 0 0
1 252 GLN QB 81 no 25.7 99.7 0.015 0.015 0.000 12 8 no 0.042 0 0
1 252 GLN QE 18 no 100.0 98.9 0.128 0.129 0.001 19 10 no 0.102 0 0
1 252 GLN QG 65 no 60.0 97.4 0.052 0.053 0.001 13 9 no 0.155 0 0
1 255 LEU QB 68 no 68.6 99.8 0.018 0.018 0.000 12 3 no 0.032 0 0
1 258 LEU QB 186 no 2.9 100.0 0.000 0.000 0.000 7 6 no 0.000 0 0
1 259 LYS QD 318 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 259 LYS QE 189 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 260 ARG QD 317 no 51.4 99.0 0.132 0.133 0.001 1 1 no 0.167 0 0
1 261 LYS QB 284 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 261 LYS QG 237 no 91.4 98.7 1.811 1.834 0.023 4 1 no 0.293 0 0
1 262 LEU QB 229 no 11.4 100.0 0.028 0.028 0.000 4 0 no 0.000 0 0
1 263 ARG QB 123 no 100.0 89.1 0.334 0.375 0.041 10 6 no 0.357 0 0
1 263 ARG QD 293 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 263 ARG QG 101 no 100.0 99.9 1.573 1.574 0.001 11 7 no 0.107 0 0
1 264 GLU QB 91 no 100.0 99.9 1.769 1.771 0.002 11 4 no 0.116 0 0
1 264 GLU QG 211 no 100.0 99.3 2.885 2.904 0.019 5 1 no 0.219 0 0
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