NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
576735 |
2mly   |
19836 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mly
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 102
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 2.264
_Stereo_assign_list.Total_e_high_states 138.476
_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
1 126 VAL QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 128 LEU QD 101 no 100.0 99.6 6.784 6.812 0.028 2 0 no 0.211 0 0
1 136 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 141 VAL QG 24 no 0.0 0.0 0.000 0.014 0.014 20 16 no 0.139 0 0
1 143 VAL QG 97 no 100.0 0.0 0.000 0.026 0.026 4 0 no 0.175 0 0
1 152 LEU QD 54 no 100.0 0.0 0.000 0.075 0.075 12 8 no 0.240 0 0
1 162 TRP QB 36 no 100.0 96.1 2.064 2.148 0.084 16 0 no 0.238 0 0
1 163 LYS QB 69 no 90.0 63.0 0.030 0.048 0.018 8 0 no 0.171 0 0
1 164 GLU QG 19 no 100.0 97.9 5.538 5.658 0.120 20 0 no 0.230 0 0
1 165 LYS QE 58 no 100.0 100.0 0.002 0.002 0.000 10 2 no 0.090 0 0
1 166 ASP QB 96 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.103 0 0
1 167 GLY QA 100 no 100.0 100.0 0.016 0.016 0.000 2 0 no 0.164 0 0
1 169 VAL QG 2 no 100.0 99.8 30.662 30.738 0.076 54 6 no 0.205 0 0
1 173 ASP QB 20 no 0.0 0.0 0.000 0.005 0.005 20 4 no 0.124 0 0
1 174 ARG QB 47 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 175 VAL QG 16 no 100.0 98.7 8.821 8.938 0.117 22 0 no 0.306 0 0
1 177 ILE QG 35 no 100.0 98.4 0.266 0.270 0.004 16 0 no 0.076 0 0
1 179 PHE QB 8 no 100.0 68.9 0.251 0.365 0.114 28 8 no 0.264 0 0
1 181 GLY QA 15 no 100.0 100.0 0.072 0.072 0.000 22 0 no 0.260 0 0
1 182 SER QB 7 no 100.0 96.8 2.261 2.336 0.075 28 2 no 0.290 0 0
1 183 VAL QG 26 no 30.0 8.5 0.004 0.044 0.040 18 0 no 0.255 0 0
1 185 GLY QA 102 no 100.0 100.0 0.019 0.019 0.000 2 2 no 0.290 0 0
1 186 GLU QB 68 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.106 0 0
1 188 PHE QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 190 GLY QA 94 no 100.0 100.0 0.020 0.020 0.000 4 0 no 0.223 0 0
1 191 GLY QA 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 192 LYS QG 46 no 100.0 0.0 0.000 0.005 0.005 12 0 no 0.116 0 0
1 194 SER QB 34 no 100.0 99.9 2.471 2.473 0.002 16 0 no 0.073 0 0
1 195 ASP QB 77 no 50.0 100.0 0.002 0.002 0.000 6 0 no 0.000 0 0
1 196 PHE QB 14 no 100.0 98.8 2.202 2.228 0.026 22 0 no 0.151 0 0
1 197 VAL QG 42 no 100.0 97.4 1.112 1.141 0.029 14 0 no 0.169 0 0
1 198 LEU QB 3 no 100.0 96.1 2.741 2.854 0.112 36 8 no 0.270 0 0
1 198 LEU QD 6 no 20.0 69.5 0.143 0.206 0.063 30 8 no 0.282 0 0
1 200 MET QG 13 no 100.0 99.4 2.979 2.997 0.018 22 0 no 0.185 0 0
1 202 GLN QG 33 no 100.0 98.4 1.448 1.472 0.024 16 0 no 0.190 0 0
1 209 PHE QB 50 no 100.0 0.0 0.000 0.014 0.014 12 4 no 0.209 0 0
1 211 ASP QB 67 no 100.0 0.0 0.000 0.044 0.044 8 0 no 0.220 0 0
1 212 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.038 0 0
1 214 LYS QD 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 215 GLY QA 91 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.107 0 0
1 217 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.026 0 0
1 217 LYS QG 43 no 90.0 0.5 0.000 0.037 0.037 14 4 no 0.228 0 0
1 219 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 220 GLU QB 12 no 70.0 95.2 1.961 2.061 0.099 22 0 no 0.251 0 0
1 220 GLU QG 18 no 90.0 89.6 0.803 0.896 0.093 22 4 no 0.328 0 0
1 221 GLU QG 57 no 70.0 99.0 5.173 5.228 0.055 10 2 no 0.231 0 0
1 222 PHE QB 48 no 100.0 81.4 0.631 0.775 0.144 12 2 no 0.314 0 0
1 226 VAL QG 1 no 100.0 99.7 26.235 26.302 0.067 68 4 no 0.224 0 0
1 228 PHE QB 11 yes 100.0 100.0 0.130 0.130 0.000 24 6 no 0.000 0 0
1 229 PRO QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 229 PRO QD 27 no 100.0 100.0 0.056 0.056 0.000 18 4 no 0.228 0 0
1 229 PRO QG 41 no 70.0 43.1 0.032 0.074 0.042 14 0 no 0.191 0 0
1 230 GLU QG 21 no 10.0 100.0 0.200 0.200 0.000 20 6 no 0.008 0 0
1 231 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 232 TYR QB 39 no 100.0 100.0 0.000 0.000 0.000 16 4 no 0.010 0 0
1 236 ASN QB 66 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 237 LEU QB 17 no 100.0 82.2 0.033 0.041 0.007 22 4 no 0.171 0 0
1 237 LEU QD 10 no 100.0 0.0 0.000 0.025 0.025 24 4 no 0.194 0 0
1 238 LYS QB 38 no 100.0 94.6 0.005 0.005 0.000 16 4 no 0.071 0 0
1 238 LYS QE 49 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 238 LYS QG 5 no 100.0 96.8 1.036 1.071 0.035 32 4 no 0.212 0 0
1 239 GLY QA 29 no 10.0 99.5 0.106 0.106 0.001 18 8 no 0.040 0 0
1 240 LYS QD 25 no 100.0 55.1 0.016 0.029 0.013 18 0 no 0.254 0 0
1 240 LYS QG 31 no 100.0 98.2 0.029 0.030 0.001 16 0 no 0.212 0 0
1 243 LYS QB 76 no 100.0 100.0 1.054 1.054 0.000 6 0 no 0.000 0 0
1 243 LYS QG 55 no 50.0 100.0 0.002 0.002 0.000 10 0 no 0.000 0 0
1 244 PHE QB 65 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 246 ILE QG 9 no 80.0 48.6 0.057 0.117 0.060 26 8 no 0.218 0 0
1 247 ASN QB 64 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.077 0 0
1 248 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 249 LYS QB 75 no 90.0 62.5 0.031 0.050 0.019 6 0 no 0.174 0 0
1 251 VAL QG 4 no 100.0 99.8 24.440 24.491 0.051 32 0 no 0.208 0 0
1 254 ARG QB 30 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.006 0 0
1 254 ARG QG 44 no 100.0 0.0 0.000 0.028 0.028 12 0 no 0.311 0 0
1 255 GLU QB 56 no 100.0 100.0 0.638 0.638 0.000 10 2 no 0.014 0 0
1 255 GLU QG 37 no 60.0 87.4 0.593 0.678 0.085 16 2 no 0.269 0 0
1 257 PRO QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 257 PRO QD 86 no 0.0 0.0 0.000 0.021 0.021 4 0 no 0.142 0 0
1 259 LEU QD 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 269 VAL QG 53 no 90.0 0.0 0.000 0.075 0.075 12 8 no 0.240 0 0
1 277 LEU QD 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 289 LEU QD 28 no 100.0 99.4 0.604 0.608 0.003 18 8 no 0.106 0 0
1 305 LEU QD 62 no 0.0 0.0 0.000 0.018 0.018 8 0 no 0.240 0 0
1 313 VAL QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 317 LEU QD 82 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.097 0 0
1 325 LEU QD 74 no 100.0 100.0 2.370 2.370 0.000 6 0 no 0.000 0 0
1 341 LEU QD 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 343 LEU QD 52 no 100.0 0.0 0.000 0.056 0.056 12 8 no 0.301 0 0
1 347 LEU QD 72 no 100.0 0.0 0.000 0.009 0.009 8 8 no 0.135 0 0
1 360 LEU QD 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 362 LEU QD 23 no 100.0 0.0 0.000 0.017 0.017 20 16 no 0.195 0 0
1 371 LEU QD 61 no 100.0 0.0 0.000 0.013 0.013 8 0 no 0.122 0 0
1 378 VAL QG 73 no 100.0 100.0 0.047 0.047 0.000 6 0 no 0.235 0 0
1 381 LEU QD 60 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.121 0 0
1 395 VAL QG 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.042 0 0
1 399 TYR QE 99 no 10.0 100.0 0.021 0.021 0.000 2 0 no 0.000 0 0
1 412 VAL QG 79 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.107 0 0
1 414 LEU QD 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 419 VAL QG 71 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.040 0 0
1 422 VAL QG 70 no 100.0 0.0 0.000 0.017 0.017 8 8 no 0.195 0 0
1 423 LEU QD 51 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 438 LEU QD 22 no 100.0 0.0 0.000 0.014 0.014 20 8 no 0.139 0 0
stop_
save_
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