NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
372497 |
1d8v   |
4522 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1d8v
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 141
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 2.1
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 0.102
_Stereo_assign_list.Total_e_high_states 72.631
_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 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 2 VAL QG 6 no 100.0 100.0 0.784 0.784 0.000 26 8 no 0.000 0 0
1 3 ASN QB 99 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 4 PHE QB 35 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 5 ASP QB 126 no 100.0 100.0 0.443 0.443 0.000 2 0 no 0.000 0 0
1 6 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 6 LEU QD 2 no 100.0 100.0 0.900 0.900 0.000 29 4 no 0.000 0 0
1 12 LYS QB 98 no 100.0 100.0 2.158 2.158 0.000 3 0 no 0.000 0 0
1 16 LYS QB 97 no 100.0 100.0 0.003 0.003 0.000 3 0 no 0.051 0 0
1 19 GLU QB 48 no 100.0 100.0 0.081 0.081 0.000 7 0 no 0.000 0 0
1 20 ASP QB 44 no 100.0 100.0 0.907 0.907 0.000 8 3 no 0.000 0 0
1 21 PHE QB 53 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 25 LEU QB 73 no 100.0 100.0 0.316 0.316 0.000 5 1 no 0.000 0 0
1 25 LEU QD 58 no 100.0 100.0 0.545 0.545 0.000 6 0 no 0.000 0 0
1 28 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 31 VAL QG 15 no 100.0 100.0 0.002 0.002 0.000 17 2 no 0.000 0 0
1 32 TYR QB 72 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 32 TYR QD 141 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 33 ASP QB 140 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 36 LEU QD 23 no 100.0 100.0 2.996 2.996 0.000 14 2 no 0.000 0 0
1 37 LEU QD 24 no 100.0 100.0 0.938 0.938 0.000 14 4 no 0.000 0 0
1 38 TYR QB 29 no 100.0 100.0 2.413 2.413 0.000 11 1 no 0.000 0 0
1 42 SER QB 22 no 100.0 99.0 1.759 1.776 0.018 15 4 no 0.133 0 0
1 44 SER QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 ARG QB 32 no 100.0 100.0 0.576 0.576 0.000 10 4 no 0.000 0 0
1 47 PHE QB 46 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 49 LEU QB 104 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 49 LEU QD 25 no 100.0 100.0 2.476 2.476 0.000 13 6 no 0.000 0 0
1 50 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 50 LEU QD 5 no 100.0 100.0 0.581 0.581 0.000 27 6 no 0.010 0 0
1 52 LEU QD 17 no 100.0 100.0 0.215 0.215 0.000 16 6 no 0.000 0 0
1 55 TYR QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 55 TYR QD 124 yes 100.0 99.9 13.209 13.221 0.012 2 0 no 0.109 0 0
1 58 GLU QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 SER QB 43 no 100.0 100.0 0.436 0.436 0.000 8 3 no 0.000 0 0
1 62 VAL QG 36 no 100.0 100.0 1.105 1.105 0.000 9 4 no 0.000 0 0
1 66 VAL QG 19 no 100.0 100.0 3.568 3.568 0.000 15 1 no 0.000 0 0
1 69 VAL QG 13 no 100.0 100.0 1.910 1.910 0.000 19 3 no 0.000 0 0
1 70 TYR QB 68 no 100.0 99.7 0.876 0.878 0.003 5 0 no 0.053 0 0
1 71 VAL QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 VAL QG 3 no 100.0 97.0 0.491 0.505 0.015 29 6 no 0.122 0 0
1 74 TYR QB 87 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 79 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 23 3 no 0.000 0 0
1 81 TYR QB 52 no 100.0 0.0 0.000 0.028 0.028 7 2 no 0.168 0 0
1 82 PHE QB 71 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 83 PHE QB 39 no 100.0 88.9 0.009 0.010 0.001 8 0 no 0.034 0 0
1 84 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 85 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 SER QB 103 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 91 TYR QB 139 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 91 TYR QD 138 yes 100.0 100.0 1.386 1.386 0.000 1 0 no 0.000 0 0
1 92 ASN QB 96 no 100.0 100.0 0.030 0.030 0.000 3 0 no 0.173 0 0
1 94 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 32 10 no 0.000 0 0
1 96 LYS QB 121 no 100.0 100.0 0.974 0.974 0.000 2 0 no 0.000 0 0
1 99 ARG QB 34 no 100.0 100.0 0.143 0.143 0.000 9 3 no 0.000 0 0
1 100 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 LEU QD 11 no 100.0 100.0 0.026 0.026 0.000 21 3 no 0.000 0 0
1 105 TYR QB 102 no 100.0 100.0 0.165 0.165 0.000 3 1 no 0.000 0 0
1 108 ASN QB 83 no 100.0 100.0 0.238 0.238 0.000 4 0 no 0.000 0 0
1 109 TYR QB 120 no 100.0 100.0 0.007 0.007 0.000 2 0 no 0.084 0 0
1 110 GLU QB 119 no 100.0 100.0 0.538 0.538 0.000 2 0 no 0.000 0 0
1 111 ASN QB 101 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 112 LEU QD 18 no 100.0 100.0 2.588 2.588 0.000 15 0 no 0.000 0 0
1 118 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 122 ASN QB 60 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 124 ASP QB 70 no 100.0 100.0 0.095 0.095 0.000 5 1 no 0.000 0 0
1 125 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.000 0 0
1 127 LEU QB 51 no 100.0 100.0 0.149 0.149 0.000 7 2 no 0.000 0 0
1 127 LEU QD 4 no 100.0 100.0 0.274 0.274 0.000 27 5 no 0.000 0 0
1 130 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 19 4 no 0.000 0 0
1 137 LEU QD 10 no 100.0 100.0 0.373 0.373 0.000 21 3 no 0.000 0 0
1 140 TYR QD 137 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 141 ASN QB 82 no 100.0 100.0 0.692 0.692 0.000 4 0 no 0.000 0 0
1 143 GLN QB 136 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 147 SER QB 31 no 100.0 0.0 0.000 0.000 0.000 10 3 no 0.000 0 0
1 149 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 149 LEU QD 20 no 100.0 100.0 0.489 0.489 0.000 15 3 no 0.000 0 0
1 150 LEU QB 56 no 100.0 100.0 2.218 2.218 0.000 6 0 no 0.000 0 0
1 150 LEU QD 21 no 100.0 100.0 0.945 0.945 0.000 15 4 no 0.000 0 0
1 151 VAL QG 12 no 100.0 100.0 1.348 1.348 0.000 19 2 no 0.000 0 0
1 152 LEU QD 26 no 100.0 100.0 0.332 0.332 0.000 12 3 no 0.000 0 0
1 158 GLU QB 118 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.050 0 0
1 158 GLU QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 162 PHE QB 59 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 167 ARG QB 95 no 100.0 100.0 1.127 1.127 0.000 3 0 no 0.000 0 0
1 168 HIS QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 169 VAL QG 9 no 100.0 100.0 0.085 0.085 0.000 22 2 no 0.000 0 0
1 171 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 172 TYR QB 135 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 172 TYR QD 134 yes 100.0 100.0 1.589 1.589 0.000 1 0 no 0.000 0 0
1 173 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 180 ASN QB 80 no 100.0 100.0 0.161 0.161 0.000 4 0 no 0.000 0 0
1 181 LEU QB 94 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 181 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 186 LEU QD 16 no 100.0 100.0 1.688 1.688 0.000 16 3 no 0.000 0 0
1 188 ASN QB 93 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 189 GLN QB 62 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 193 LEU QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 193 LEU QD 49 no 100.0 100.0 0.047 0.047 0.000 7 2 no 0.000 0 0
1 195 LYS QB 92 no 100.0 99.8 1.759 1.762 0.003 3 0 no 0.056 0 0
1 198 PHE QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 199 LEU QB 54 no 100.0 100.0 0.015 0.015 0.000 6 0 no 0.000 0 0
1 199 LEU QD 61 no 100.0 100.0 0.378 0.378 0.000 6 2 no 0.000 0 0
1 201 GLN QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 202 ASN QB 133 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 203 GLN QB 67 no 100.0 100.0 0.358 0.358 0.000 5 0 no 0.000 0 0
1 206 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 207 PHE QB 41 no 100.0 100.0 1.168 1.168 0.000 8 1 no 0.000 0 0
1 208 ARG QB 64 no 100.0 100.0 2.841 2.841 0.000 6 3 no 0.000 0 0
1 209 ASN QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 211 VAL QG 69 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 212 ASP QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 213 LEU QB 111 no 100.0 99.7 0.221 0.222 0.001 2 0 no 0.027 0 0
1 213 LEU QD 30 no 100.0 100.0 0.038 0.038 0.000 11 5 no 0.000 0 0
1 215 LYS QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 219 GLU QB 91 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 220 ARG QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 221 PHE QB 132 no 100.0 100.0 0.247 0.247 0.000 1 0 no 0.000 0 0
1 222 GLN QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 223 VAL QG 90 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 226 VAL QG 7 no 100.0 100.0 0.788 0.788 0.000 24 0 no 0.000 0 0
1 227 ASP QB 77 no 100.0 96.8 0.540 0.558 0.018 4 0 no 0.135 0 0
1 228 SER QB 89 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 230 VAL QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 231 VAL QG 66 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 232 LYS QB 76 no 100.0 100.0 0.056 0.056 0.000 4 0 no 0.000 0 0
1 234 ASN QB 75 no 100.0 100.0 0.300 0.300 0.000 4 0 no 0.000 0 0
1 236 LYS QB 74 no 100.0 100.0 2.832 2.832 0.000 5 2 no 0.006 0 0
1 237 LEU QB 131 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 237 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 238 LEU QB 86 no 100.0 100.0 2.584 2.584 0.000 4 1 no 0.000 0 0
1 238 LEU QD 33 no 100.0 100.0 0.987 0.987 0.000 9 0 no 0.000 0 0
1 239 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 248 GLU QB 88 no 100.0 100.0 0.014 0.014 0.000 3 0 no 0.000 0 0
1 249 ASN QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 250 PHE QB 130 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 254 MET QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 256 LEU QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 260 SER QB 129 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 261 VAL QG 128 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 262 VAL QG 127 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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