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 |
|
|
502879 |
2lav   |
16715 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lav
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 129
_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 0.001
_Stereo_assign_list.Total_e_high_states 83.262
_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 21 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 25 VAL QG 37 no 30.0 100.0 0.142 0.142 0.000 26 11 no 0.002 0 0
1 26 GLY QA 52 no 100.0 100.0 0.087 0.087 0.000 9 4 no 0.000 0 0
1 27 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.010 0 0
1 31 ASP QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 TRP QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 VAL QG 7 no 85.0 100.0 0.566 0.566 0.000 47 8 no 0.012 0 0
1 40 GLY QA 97 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 41 LEU QD 51 no 30.0 100.0 0.140 0.140 0.000 9 3 no 0.005 0 0
1 44 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 47 GLY QA 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 48 PHE QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 TYR QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LEU QD 40 no 95.0 100.0 2.124 2.124 0.000 20 0 no 0.011 0 0
1 57 ASN QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 59 SER QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 62 VAL QG 35 no 95.0 100.0 2.115 2.115 0.000 28 0 no 0.016 0 0
1 64 SER QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 CYS QB 46 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 69 VAL QG 22 no 100.0 100.0 1.394 1.394 0.000 38 4 no 0.016 0 0
1 70 VAL QG 4 no 100.0 100.0 5.429 5.430 0.000 53 4 no 0.018 0 0
1 72 VAL QG 24 no 100.0 100.0 2.470 2.470 0.000 37 2 no 0.016 0 0
1 75 SER QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 LEU QD 18 no 85.0 100.0 1.369 1.369 0.000 41 0 no 0.016 0 0
1 81 PHE QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 LEU QD 36 no 95.0 6.8 0.000 0.000 0.000 26 0 no 0.006 0 0
1 85 LYS QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 TYR QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 GLN QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 LEU QD 67 no 85.0 100.0 2.933 2.933 0.000 5 0 no 0.001 0 0
1 108 LEU QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 108 LEU QD 30 no 100.0 100.0 3.388 3.388 0.000 35 5 no 0.004 0 0
1 109 GLY QA 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 VAL QG 33 no 100.0 100.0 0.827 0.827 0.000 29 7 no 0.015 0 0
1 115 GLY QA 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 GLY QA 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 118 LEU QD 99 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 122 ASN QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 123 GLY QA 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 TYR QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 128 PHE QB 63 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 135 GLY QA 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 SER QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 137 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.007 0 0
1 138 LEU QD 25 no 90.0 100.0 0.253 0.253 0.000 37 13 no 0.003 0 0
1 139 GLN QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 154 VAL QG 23 no 95.0 100.0 1.349 1.349 0.000 38 5 no 0.007 0 0
1 155 LEU QD 32 no 65.0 100.0 0.327 0.327 0.000 30 4 no 0.012 0 0
1 157 LEU QD 9 no 100.0 100.0 3.554 3.554 0.000 46 18 no 0.004 0 0
1 159 LEU QD 50 no 100.0 100.0 2.569 2.569 0.000 9 3 no 0.004 0 0
1 162 LEU QD 16 no 95.0 100.0 1.220 1.220 0.000 42 15 no 0.003 0 0
1 163 ASP QB 96 no 100.0 100.0 0.000 0.000 0.000 4 2 no 0.002 0 0
1 165 LEU QD 15 no 100.0 100.0 1.624 1.624 0.000 43 12 no 0.003 0 0
1 174 VAL QG 34 no 100.0 100.0 1.446 1.446 0.000 28 0 no 0.020 0 0
1 176 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0
1 183 LEU QD 5 no 100.0 100.0 2.152 2.152 0.000 51 12 no 0.004 0 0
1 184 LEU QD 21 no 95.0 100.0 0.432 0.432 0.000 39 8 no 0.008 0 0
1 185 LEU QD 19 no 100.0 100.0 0.980 0.980 0.000 41 13 no 0.010 0 0
1 187 TYR QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 191 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 193 VAL QG 2 no 100.0 100.0 4.317 4.317 0.000 56 19 no 0.004 0 0
1 195 LEU QD 11 no 80.0 100.0 0.973 0.973 0.000 45 12 no 0.004 0 0
1 196 VAL QG 29 no 85.0 100.0 0.161 0.161 0.000 35 4 no 0.010 0 0
1 198 TYR QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 199 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 200 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.042 0 0
1 208 GLY QA 62 no 5.0 100.0 0.001 0.001 0.000 6 2 no 0.000 0 0
1 209 VAL QG 44 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 213 TYR QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 229 SER QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 231 ASP QB 66 no 30.0 100.0 0.005 0.005 0.000 5 0 no 0.000 0 0
1 233 HIS QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 234 ASN QB 65 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 235 GLY QA 64 no 20.0 100.0 0.023 0.023 0.000 5 0 no 0.002 0 0
1 236 VAL QG 17 no 95.0 100.0 0.555 0.555 0.000 41 0 no 0.010 0 0
1 242 GLY QA 48 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 243 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 244 LEU QD 26 no 100.0 100.0 5.072 5.073 0.000 37 18 no 0.003 0 0
1 247 LEU QD 28 no 75.0 100.0 0.172 0.172 0.000 36 11 no 0.004 0 0
1 248 GLY QA 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 255 LEU QD 20 no 100.0 100.0 2.566 2.566 0.000 40 4 no 0.009 0 0
1 257 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 259 LEU QD 6 no 100.0 100.0 3.424 3.424 0.000 47 1 no 0.010 0 0
1 264 ASN QB 98 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 265 LEU QD 27 no 85.0 100.0 4.111 4.111 0.000 36 2 no 0.007 0 0
1 267 ASP QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 268 PRO QD 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 270 TYR QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 271 VAL QG 1 no 100.0 100.0 1.237 1.237 0.000 56 2 no 0.011 0 0
1 273 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 274 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 278 TYR QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 281 ASN QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 285 LEU QD 8 no 95.0 100.0 1.060 1.060 0.000 46 1 no 0.010 0 0
1 290 PHE QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 292 GLU QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 294 ASN QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 296 PRO QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 297 GLY QA 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.009 0 0
1 304 GLU QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 306 VAL QG 14 no 95.0 100.0 0.464 0.464 0.000 43 7 no 0.001 0 0
1 308 LEU QD 43 no 60.0 100.0 0.120 0.120 0.000 12 0 no 0.001 0 0
1 309 LEU QD 31 no 85.0 100.0 0.549 0.549 0.000 32 6 no 0.003 0 0
1 311 TYR QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 313 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 316 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 317 TYR QB 73 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 319 ASN QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 320 LEU QD 3 no 90.0 100.0 1.725 1.725 0.000 55 12 no 0.003 0 0
1 322 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 324 LEU QD 12 no 100.0 100.0 7.081 7.081 0.000 44 9 no 0.020 0 0
1 325 LEU QD 39 no 100.0 100.0 8.211 8.211 0.000 22 3 no 0.003 0 0
1 326 GLN QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 327 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.006 0 0
1 328 LEU QD 13 no 100.0 100.0 1.330 1.331 0.000 43 6 no 0.040 0 0
1 332 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 334 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 336 ASP QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 337 GLY QA 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 339 LEU QD 10 no 95.0 100.0 1.148 1.148 0.000 45 11 no 0.014 0 0
1 340 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 341 LEU QD 38 no 10.0 100.0 0.064 0.064 0.000 25 7 no 0.010 0 0
1 342 SER QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 343 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.045 0 0
1 344 VAL QG 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 345 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 346 ASN QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 349 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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