NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
642353 |
6psi   |
30638 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6psi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 282
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.141
_Stereo_assign_list.Total_e_high_states 583.336
_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
1 116 GLY QA 264 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 ARG QB 179 no 75.0 89.4 0.562 0.628 0.066 5 0 no 0.947 0 1
1 117 ARG QD 204 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.097 0 0
1 119 LEU QB 220 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 119 LEU QD 103 no 100.0 99.5 1.817 1.826 0.009 11 6 no 0.252 0 0
1 122 GLU QB 232 no 25.0 100.0 0.020 0.020 0.000 3 1 no 0.000 0 0
1 122 GLU QG 282 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 123 LEU QB 155 no 100.0 97.9 0.288 0.294 0.006 7 4 no 0.125 0 0
1 123 LEU QD 30 no 95.0 73.9 0.263 0.356 0.093 24 12 no 0.513 0 1
1 124 PRO QB 137 no 100.0 99.9 3.388 3.392 0.004 8 3 no 0.139 0 0
1 124 PRO QD 119 no 30.0 100.0 0.017 0.017 0.000 9 3 no 0.000 0 0
1 124 PRO QG 263 no 95.0 100.0 0.328 0.328 0.000 2 0 no 0.009 0 0
1 125 LEU QB 154 no 100.0 99.7 2.078 2.083 0.005 7 3 no 0.126 0 0
1 125 LEU QD 18 no 100.0 99.8 5.547 5.557 0.010 29 10 no 0.168 0 0
1 127 LEU QB 214 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 127 LEU QD 24 no 100.0 96.2 1.461 1.519 0.057 27 13 no 0.433 0 0
1 129 GLU QB 133 no 95.0 99.9 0.812 0.813 0.001 8 2 no 0.081 0 0
1 129 GLU QG 262 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 PHE QB 178 no 100.0 100.0 0.248 0.248 0.000 5 0 no 0.009 0 0
1 131 PHE QD 230 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 132 HIS QB 261 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 GLY QA 177 no 100.0 99.9 0.269 0.269 0.000 5 0 no 0.057 0 0
1 135 GLU QB 229 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 135 GLU QG 228 no 100.0 100.0 1.317 1.317 0.000 3 0 no 0.087 0 0
1 136 ARG QB 183 no 95.0 46.1 0.068 0.146 0.079 5 2 no 0.513 0 1
1 136 ARG QD 260 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 ARG QG 276 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.075 0 0
1 137 VAL QG 51 no 100.0 99.7 1.747 1.752 0.005 16 6 no 0.128 0 0
1 138 VAL QG 46 no 45.0 52.8 0.005 0.010 0.005 17 4 no 0.167 0 0
1 139 GLU QG 281 no 20.0 99.3 0.072 0.073 0.000 1 0 no 0.057 0 0
1 140 VAL QG 268 no 5.0 98.6 0.087 0.088 0.001 2 1 no 0.120 0 0
1 143 ARG QB 126 no 100.0 100.0 0.102 0.102 0.000 8 0 no 0.000 0 0
1 144 ARG QB 275 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 144 ARG QG 89 no 80.0 98.2 0.499 0.508 0.009 12 4 no 0.307 0 0
1 145 VAL QG 160 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.062 0 0
1 146 SER QB 159 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.168 0 0
1 147 VAL QG 259 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 148 ARG QB 203 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 148 ARG QG 258 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 149 ILE QG 151 no 10.0 100.0 0.013 0.013 0.000 7 1 no 0.000 0 0
1 153 VAL QG 23 no 100.0 99.7 7.345 7.369 0.024 27 11 no 0.302 0 0
1 154 ARG QB 176 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 154 ARG QG 233 no 90.0 99.8 0.662 0.664 0.002 3 2 no 0.141 0 0
1 155 GLU QB 170 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 156 GLY QA 202 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 157 SER QB 88 no 80.0 97.6 1.089 1.116 0.027 12 4 no 0.272 0 0
1 158 VAL QG 125 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 159 ILE QG 201 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 160 ARG QB 200 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 160 ARG QD 257 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 160 ARG QG 256 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 161 VAL QG 17 no 100.0 99.6 4.108 4.126 0.018 29 10 no 0.334 0 0
1 162 PRO QB 175 no 20.0 100.0 0.046 0.046 0.000 5 0 no 0.000 0 0
1 162 PRO QD 185 no 95.0 82.7 0.000 0.000 0.000 5 3 no 0.053 0 0
1 162 PRO QG 227 no 5.0 26.5 0.000 0.002 0.001 3 0 no 0.145 0 0
1 164 MET QB 71 no 100.0 99.3 2.702 2.720 0.018 14 6 no 0.385 0 0
1 164 MET QG 255 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 165 GLY QA 199 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 166 GLY QA 280 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.057 0 0
1 167 GLN QB 198 no 70.0 100.0 0.006 0.006 0.000 4 0 no 0.000 0 0
1 167 GLN QG 254 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 169 ASN QB 253 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 171 PRO QB 252 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 172 GLY QA 114 no 50.0 99.2 0.306 0.309 0.002 9 0 no 0.127 0 0
1 173 ASP QB 251 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 174 LEU QB 111 no 10.0 100.0 0.000 0.000 0.000 10 3 no 0.000 0 0
1 174 LEU QD 28 no 100.0 99.9 4.602 4.605 0.004 25 10 no 0.148 0 0
1 175 LEU QB 153 no 100.0 100.0 0.000 0.000 0.000 7 3 no 0.004 0 0
1 175 LEU QD 48 no 100.0 99.7 1.136 1.139 0.003 16 3 no 0.144 0 0
1 176 LEU QB 99 no 15.0 96.1 0.057 0.060 0.002 11 4 no 0.107 0 0
1 176 LEU QD 19 no 100.0 99.9 7.917 7.923 0.006 29 12 no 0.190 0 0
1 178 VAL QG 11 no 95.0 92.1 0.414 0.450 0.036 36 13 no 0.357 0 0
1 179 ARG QB 169 no 50.0 64.0 0.002 0.003 0.001 6 2 no 0.139 0 0
1 179 ARG QG 267 no 90.0 99.1 0.179 0.181 0.002 2 1 no 0.102 0 0
1 180 LEU QB 102 no 100.0 97.8 0.699 0.715 0.016 11 6 no 0.357 0 0
1 180 LEU QD 6 no 100.0 99.7 6.212 6.231 0.019 39 13 no 0.302 0 0
1 181 LEU QB 182 no 20.0 100.0 0.002 0.002 0.000 5 2 no 0.000 0 0
1 181 LEU QD 184 no 100.0 99.1 3.282 3.312 0.030 5 3 no 0.370 0 0
1 182 PRO QD 213 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 185 VAL QG 82 no 95.0 71.6 0.007 0.010 0.003 13 6 no 0.223 0 0
1 188 LEU QD 136 no 100.0 100.0 3.629 3.630 0.001 8 3 no 0.117 0 0
1 191 GLN QG 197 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.249 0 0
1 193 LEU QB 274 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 193 LEU QD 219 no 100.0 99.7 2.277 2.283 0.006 4 4 no 0.182 0 0
1 194 TYR QB 196 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.158 0 0
1 194 TYR QD 172 no 100.0 100.0 22.279 22.281 0.001 6 3 no 0.085 0 0
1 194 TYR QE 279 no 100.0 100.0 0.003 0.003 0.000 1 0 no 0.167 0 0
1 197 LEU QB 63 no 100.0 100.0 2.167 2.167 0.000 14 3 no 0.046 0 0
1 197 LEU QD 8 no 100.0 99.9 5.650 5.657 0.007 38 18 no 0.222 0 0
1 199 VAL QG 12 no 100.0 100.0 17.124 17.124 0.001 35 5 no 0.060 0 0
1 200 PRO QB 70 no 100.0 99.9 0.698 0.699 0.001 14 6 no 0.056 0 0
1 200 PRO QD 41 no 100.0 99.8 4.438 4.448 0.010 18 4 no 0.225 0 0
1 200 PRO QG 250 no 100.0 100.0 1.399 1.399 0.000 2 0 no 0.000 0 0
1 202 PRO QD 80 no 100.0 99.9 0.437 0.437 0.000 13 4 no 0.050 0 0
1 203 ILE QG 66 no 100.0 99.9 0.331 0.331 0.000 14 4 no 0.083 0 0
1 205 VAL QG 60 no 100.0 100.0 3.101 3.101 0.000 14 0 no 0.000 0 0
1 207 GLY QA 162 no 100.0 100.0 0.231 0.231 0.000 6 1 no 0.021 0 0
1 209 LYS QB 74 no 100.0 100.0 1.198 1.198 0.000 13 0 no 0.000 0 0
1 209 LYS QD 249 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 209 LYS QG 149 no 95.0 91.9 0.054 0.059 0.005 7 0 no 0.171 0 0
1 210 VAL QG 109 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 211 ARG QB 107 no 45.0 96.3 0.075 0.078 0.003 10 1 no 0.122 0 0
1 215 LEU QB 168 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 215 LEU QD 20 no 100.0 99.7 12.691 12.730 0.039 28 8 no 0.362 0 0
1 216 GLU QG 195 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 218 PRO QB 150 no 95.0 99.8 0.666 0.667 0.001 7 1 no 0.112 0 0
1 219 VAL QG 95 no 100.0 100.0 1.238 1.238 0.000 11 0 no 0.074 0 0
1 220 GLU QG 194 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 221 VAL QG 218 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.054 0 0
1 224 PRO QB 171 no 90.0 99.8 0.334 0.334 0.001 6 3 no 0.101 0 0
1 224 PRO QD 193 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.083 0 0
1 224 PRO QG 248 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 225 PRO QB 132 no 15.0 80.3 0.009 0.011 0.002 8 2 no 0.124 0 0
1 225 PRO QD 273 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 226 ARG QB 226 no 40.0 100.0 0.098 0.098 0.000 3 0 no 0.000 0 0
1 226 ARG QG 272 no 85.0 96.9 0.593 0.612 0.019 2 2 no 0.238 0 0
1 228 GLN QB 174 no 5.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 230 GLY QA 247 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 231 ARG QB 50 no 100.0 99.7 1.668 1.672 0.004 16 5 no 0.170 0 0
1 231 ARG QD 278 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 232 LYS QB 98 no 95.0 98.0 0.112 0.115 0.002 11 4 no 0.212 0 0
1 232 LYS QD 87 no 90.0 96.5 0.660 0.684 0.024 12 4 no 0.439 0 0
1 232 LYS QG 124 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.085 0 0
1 233 LEU QB 94 no 100.0 100.0 0.000 0.000 0.000 12 9 no 0.046 0 0
1 233 LEU QD 29 no 100.0 99.8 11.943 11.969 0.026 25 11 no 0.397 0 0
1 234 ARG QB 225 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 234 ARG QG 246 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.094 0 0
1 235 LEU QB 271 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 235 LEU QD 37 no 100.0 99.6 5.114 5.135 0.021 20 9 no 0.298 0 0
1 236 LYS QB 148 no 90.0 99.2 0.081 0.082 0.001 7 0 no 0.096 0 0
1 236 LYS QG 147 no 45.0 98.2 0.015 0.015 0.000 7 0 no 0.074 0 0
1 237 GLY QA 167 no 35.0 100.0 0.027 0.027 0.000 6 2 no 0.011 0 0
1 238 LYS QB 245 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 238 LYS QG 131 no 100.0 100.0 1.772 1.773 0.001 8 2 no 0.075 0 0
1 241 PRO QB 244 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 243 PRO QB 277 no 70.0 100.0 0.044 0.044 0.000 1 0 no 0.000 0 0
1 245 GLY QA 192 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 246 ARG QG 224 no 20.0 95.9 0.075 0.078 0.003 3 0 no 0.151 0 0
1 247 GLY QA 191 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 248 ASP QB 158 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.057 0 0
1 249 LEU QB 110 no 60.0 99.9 0.045 0.045 0.000 10 3 no 0.018 0 0
1 249 LEU QD 40 no 100.0 98.8 2.532 2.563 0.031 18 4 no 0.271 0 0
1 250 TYR QB 181 no 100.0 100.0 0.168 0.168 0.000 5 1 no 0.000 0 0
1 250 TYR QD 166 no 100.0 100.0 15.940 15.941 0.001 6 2 no 0.113 0 0
1 250 TYR QE 146 no 100.0 100.0 7.355 7.358 0.003 7 0 no 0.119 0 0
1 251 LEU QB 54 no 100.0 98.8 1.113 1.127 0.014 16 10 no 0.196 0 0
1 251 LEU QD 39 no 100.0 99.7 5.645 5.660 0.015 19 9 no 0.195 0 0
1 253 VAL QG 5 no 100.0 99.9 6.074 6.078 0.004 41 11 no 0.170 0 0
1 254 ARG QB 73 no 50.0 80.2 0.031 0.038 0.008 13 0 no 0.257 0 0
1 254 ARG QG 145 no 40.0 89.7 0.120 0.134 0.014 7 0 no 0.227 0 0
1 255 ILE QG 75 no 100.0 100.0 2.082 2.083 0.000 13 1 no 0.052 0 0
2 4 SER QB 243 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.125 0 0
2 6 ILE QG 112 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.182 0 0
2 8 LEU QB 270 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 8 LEU QD 16 no 100.0 99.9 6.715 6.720 0.004 29 10 no 0.265 0 0
2 10 LEU QB 212 no 85.0 99.5 0.613 0.616 0.003 4 2 no 0.256 0 0
2 10 LEU QD 34 no 100.0 99.8 7.597 7.609 0.012 21 8 no 0.188 0 0
2 11 LEU QD 56 no 100.0 99.9 2.976 2.979 0.003 15 2 no 0.180 0 0
2 12 PRO QB 223 no 75.0 97.8 0.132 0.135 0.003 3 0 no 0.233 0 0
2 13 LEU QD 242 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 181 LEU QD 157 no 100.0 0.0 0.000 0.019 0.019 6 0 no 0.303 0 0
2 185 VAL QG 156 no 0.0 0.0 0.000 0.033 0.033 6 0 no 0.367 0 0
2 235 GLU QB 241 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
2 240 GLY QA 83 no 90.0 98.2 1.121 1.142 0.021 12 0 no 0.352 0 0
2 241 GLU QG 190 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
2 242 TRP QB 240 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 243 GLN QE 222 no 95.0 100.0 0.621 0.622 0.000 3 0 no 0.062 0 0
2 439 LEU QB 217 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 439 LEU QD 216 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 440 ARG QG 239 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 441 ILE QG 189 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 444 TYR QB 165 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 444 TYR QD 139 no 100.0 99.8 11.970 11.989 0.019 8 4 no 0.397 0 0
2 444 TYR QE 122 no 100.0 99.8 12.849 12.872 0.023 9 4 no 0.238 0 0
3 119 LEU QD 93 no 100.0 0.0 0.000 0.016 0.016 12 8 no 0.348 0 0
3 123 LEU QD 188 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.265 0 0
3 125 LEU QD 36 no 100.0 99.6 5.072 5.092 0.021 20 7 no 0.297 0 0
3 127 LEU QD 22 no 100.0 97.7 0.987 1.010 0.023 27 11 no 0.300 0 0
3 138 VAL QG 142 no 100.0 0.0 0.000 0.005 0.005 8 6 no 0.200 0 0
3 140 VAL QG 53 no 100.0 0.0 0.000 0.012 0.012 16 8 no 0.348 0 0
3 153 VAL QG 14 no 100.0 97.7 4.135 4.233 0.099 31 11 no 0.423 0 0
3 158 VAL QG 215 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.009 0 0
3 161 VAL QG 92 no 100.0 0.0 0.000 0.023 0.023 12 6 no 0.330 0 0
3 174 LEU QD 9 no 100.0 99.7 10.484 10.520 0.035 38 19 no 0.330 0 0
3 175 LEU QD 91 no 100.0 99.7 11.745 11.781 0.036 12 5 no 0.376 0 0
3 176 LEU QD 10 no 100.0 99.9 3.979 3.981 0.003 36 11 no 0.113 0 0
3 178 VAL QG 52 no 100.0 0.0 0.000 0.004 0.004 16 8 no 0.124 0 0
3 180 LEU QD 15 no 100.0 99.7 9.421 9.453 0.032 31 12 no 0.267 0 0
3 181 LEU QD 164 no 95.0 98.6 1.389 1.408 0.019 6 2 no 0.302 0 0
3 185 VAL QG 69 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.054 0 0
3 188 LEU QD 118 no 100.0 100.0 8.497 8.497 0.000 9 3 no 0.023 0 0
3 191 GLN QB 211 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
3 191 GLN QE 33 no 100.0 99.6 0.798 0.801 0.003 22 8 no 0.171 0 0
3 191 GLN QG 138 no 100.0 99.6 0.842 0.846 0.004 8 4 no 0.241 0 0
3 193 LEU QD 81 no 100.0 99.4 5.485 5.520 0.034 13 5 no 0.292 0 0
3 194 TYR QD 65 no 100.0 100.0 23.953 23.964 0.010 14 4 no 0.231 0 0
3 194 TYR QE 152 no 100.0 100.0 21.228 21.229 0.001 7 3 no 0.089 0 0
3 197 LEU QB 59 no 100.0 100.0 1.947 1.947 0.000 15 4 no 0.017 0 0
3 197 LEU QD 1 no 100.0 99.9 8.235 8.244 0.009 63 26 no 0.184 0 0
3 198 ASP QB 238 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 199 VAL QG 43 no 100.0 0.0 0.000 0.014 0.014 18 8 no 0.241 0 0
3 200 PRO QB 135 no 80.0 100.0 0.461 0.461 0.000 8 3 no 0.000 0 0
3 200 PRO QD 38 no 100.0 99.8 4.452 4.462 0.010 19 6 no 0.169 0 0
3 200 PRO QG 144 no 100.0 99.2 1.982 1.997 0.016 7 0 no 0.321 0 0
3 202 PRO QB 221 no 50.0 100.0 0.017 0.017 0.000 3 0 no 0.004 0 0
3 202 PRO QD 78 no 100.0 100.0 0.322 0.322 0.000 13 3 no 0.052 0 0
3 202 PRO QG 237 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 203 ILE QG 62 no 100.0 99.5 0.993 0.997 0.005 14 2 no 0.222 0 0
3 205 VAL QG 25 no 100.0 99.7 3.853 3.863 0.010 25 5 no 0.199 0 0
3 206 VAL QG 77 no 90.0 99.8 3.281 3.289 0.007 13 3 no 0.222 0 0
3 207 GLY QA 42 no 80.0 100.0 0.094 0.094 0.000 18 6 no 0.000 0 0
3 208 GLY QA 108 no 90.0 99.9 0.167 0.167 0.000 10 2 no 0.043 0 0
3 209 LYS QB 86 no 30.0 99.5 0.312 0.313 0.002 12 4 no 0.145 0 0
3 209 LYS QD 123 no 30.0 66.1 0.023 0.035 0.012 9 5 no 0.223 0 0
3 209 LYS QG 55 no 100.0 99.9 2.046 2.048 0.002 15 1 no 0.142 0 0
3 210 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 20 6 no 0.008 0 0
3 211 ARG QB 85 no 100.0 100.0 0.476 0.476 0.000 12 2 no 0.000 0 0
3 211 ARG QG 97 no 30.0 99.6 0.144 0.145 0.001 11 4 no 0.105 0 0
3 215 LEU QB 100 no 100.0 96.5 0.502 0.520 0.018 11 5 no 0.345 0 0
3 215 LEU QD 7 no 100.0 99.6 18.152 18.224 0.071 38 13 no 0.300 0 0
3 216 GLU QB 236 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 216 GLU QG 187 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 218 PRO QB 130 no 15.0 54.3 0.001 0.001 0.001 8 2 no 0.081 0 0
3 218 PRO QG 186 no 100.0 100.0 1.427 1.427 0.000 4 0 no 0.043 0 0
3 219 VAL QG 26 no 100.0 99.8 7.592 7.607 0.015 25 6 no 0.256 0 0
3 220 GLU QB 79 no 100.0 98.3 1.166 1.187 0.020 13 4 no 0.263 0 0
3 220 GLU QG 21 no 100.0 98.6 2.511 2.547 0.036 28 11 no 0.426 0 0
3 221 VAL QG 32 no 100.0 99.6 4.753 4.773 0.020 23 8 no 0.426 0 0
3 223 VAL QG 4 no 100.0 100.0 8.702 8.706 0.004 43 14 no 0.229 0 0
3 224 PRO QB 269 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
3 224 PRO QG 235 no 45.0 99.9 0.545 0.545 0.000 2 0 no 0.073 0 0
3 225 PRO QB 134 no 100.0 100.0 0.689 0.689 0.000 8 3 no 0.019 0 0
3 225 PRO QD 140 no 45.0 100.0 0.055 0.055 0.000 8 5 no 0.000 0 0
3 226 ARG QB 101 no 100.0 100.0 1.018 1.019 0.000 11 6 no 0.042 0 0
3 226 ARG QD 44 no 60.0 96.6 0.172 0.178 0.006 18 10 no 0.199 0 0
3 228 GLN QB 121 no 100.0 100.0 0.445 0.445 0.000 9 4 no 0.000 0 0
3 228 GLN QE 68 no 100.0 96.8 1.330 1.373 0.043 14 6 no 0.303 0 0
3 228 GLN QG 96 no 100.0 99.7 1.332 1.335 0.004 11 3 no 0.128 0 0
3 230 GLY QA 106 no 100.0 99.9 0.080 0.080 0.000 10 0 no 0.035 0 0
3 231 ARG QB 67 no 100.0 100.0 0.764 0.764 0.000 14 6 no 0.000 0 0
3 231 ARG QD 47 no 30.0 70.9 0.235 0.331 0.096 17 5 no 0.440 0 0
3 231 ARG QG 64 no 100.0 99.5 2.906 2.920 0.013 14 4 no 0.192 0 0
3 232 LYS QB 161 no 100.0 100.0 0.016 0.016 0.000 6 1 no 0.242 0 0
3 232 LYS QD 266 no 70.0 100.0 0.214 0.214 0.000 2 1 no 0.000 0 0
3 232 LYS QG 57 no 100.0 98.8 0.884 0.895 0.011 15 3 no 0.165 0 0
3 233 LEU QD 72 no 100.0 99.9 4.698 4.704 0.006 14 7 no 0.173 0 0
3 234 ARG QB 163 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.027 0 0
3 234 ARG QG 210 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.003 0 0
3 235 LEU QB 104 no 80.0 100.0 0.023 0.023 0.000 11 7 no 0.000 0 0
3 235 LEU QD 3 no 100.0 98.9 3.104 3.139 0.035 45 16 no 0.249 0 0
3 236 LYS QB 129 no 100.0 100.0 0.147 0.147 0.000 8 1 no 0.000 0 0
3 236 LYS QG 128 no 100.0 99.4 2.757 2.773 0.016 8 1 no 0.262 0 0
3 237 GLY QA 84 no 100.0 99.2 0.779 0.785 0.006 12 2 no 0.156 0 0
3 238 LYS QB 49 no 100.0 99.9 0.248 0.248 0.000 16 5 no 0.060 0 0
3 238 LYS QG 58 no 100.0 100.0 0.140 0.140 0.000 15 4 no 0.009 0 0
3 240 PHE QB 173 no 100.0 99.3 0.418 0.421 0.003 6 4 no 0.153 0 0
3 240 PHE QD 141 no 100.0 99.9 16.764 16.786 0.021 8 6 no 0.345 0 0
3 240 PHE QE 265 no 35.0 100.0 0.168 0.168 0.000 2 1 no 0.000 0 0
3 241 PRO QB 231 no 90.0 99.8 0.191 0.192 0.000 3 1 no 0.054 0 0
3 241 PRO QD 143 no 100.0 0.0 0.000 0.003 0.003 8 8 no 0.217 0 0
3 242 GLY QA 31 no 100.0 98.0 0.922 0.940 0.019 24 16 no 0.256 0 0
3 243 PRO QB 207 no 75.0 100.0 0.042 0.042 0.000 4 1 no 0.000 0 0
3 243 PRO QD 120 no 5.0 100.0 0.000 0.000 0.000 9 4 no 0.000 0 0
3 243 PRO QG 206 no 100.0 100.0 0.859 0.859 0.000 4 1 no 0.083 0 0
3 245 GLY QA 234 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 246 ARG QB 205 no 15.0 100.0 0.031 0.031 0.000 4 1 no 0.017 0 0
3 246 ARG QG 127 no 50.0 61.6 0.031 0.051 0.020 8 1 no 0.256 0 0
3 247 GLY QA 209 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.084 0 0
3 248 ASP QB 115 no 100.0 99.5 2.306 2.317 0.012 9 2 no 0.262 0 0
3 249 LEU QB 117 no 100.0 100.0 0.044 0.044 0.000 9 3 no 0.000 0 0
3 249 LEU QD 13 no 100.0 100.0 18.534 18.543 0.009 31 11 no 0.153 0 0
3 250 TYR QB 116 no 30.0 99.4 0.060 0.061 0.000 9 3 no 0.072 0 0
3 250 TYR QD 76 no 100.0 100.0 24.016 24.020 0.004 13 3 no 0.142 0 0
3 250 TYR QE 113 no 100.0 100.0 42.339 42.340 0.001 10 5 no 0.072 0 0
3 251 LEU QB 90 no 90.0 95.1 0.178 0.187 0.009 12 5 no 0.153 0 0
3 251 LEU QD 27 no 100.0 97.5 1.973 2.023 0.050 25 8 no 0.281 0 0
3 252 GLU QB 208 no 20.0 100.0 0.000 0.000 0.000 4 2 no 0.000 0 0
3 253 VAL QG 2 no 100.0 99.8 14.632 14.655 0.023 47 13 no 0.232 0 0
3 254 ARG QB 61 no 95.0 93.1 0.097 0.105 0.007 14 2 no 0.206 0 0
3 254 ARG QD 180 no 65.0 97.5 0.540 0.554 0.014 5 1 no 0.237 0 0
3 254 ARG QG 105 no 100.0 97.6 1.791 1.835 0.044 10 0 no 0.271 0 0
3 255 ILE QG 45 no 100.0 99.8 1.339 1.341 0.002 17 2 no 0.128 0 0
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