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 |
|
|
631999 |
6eka   |
34178 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6eka
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 168
_Stereo_assign_list.Swap_count 24
_Stereo_assign_list.Swap_percentage 14.3
_Stereo_assign_list.Deassign_count 20
_Stereo_assign_list.Deassign_percentage 11.9
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 10.079
_Stereo_assign_list.Total_e_high_states 51.157
_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 14 GLN QB 109 no 50.0 85.6 0.281 0.329 0.047 2 2 no 0.562 0 1
1 14 GLN QG 84 no 70.0 95.3 0.194 0.204 0.010 3 2 no 0.035 0 0
1 15 LYS QB 83 no 40.0 54.2 0.212 0.391 0.179 3 2 no 0.399 0 0
1 15 LYS QD 82 no 20.0 66.8 0.073 0.109 0.036 3 2 no 0.000 0 0
1 15 LYS QG 168 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 16 PHE QB 72 no 90.0 100.0 0.470 0.470 0.000 3 0 no 0.000 0 0
1 17 GLY QA 167 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.043 0 0
1 18 GLU QB 166 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 18 GLU QG 165 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 19 MET QB 10 yes 100.0 97.7 1.124 1.150 0.026 14 3 no 0.274 0 0
1 19 MET QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LYS QG 147 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 22 ASP QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 HIS QB 146 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 25 SER QB 25 no 100.0 0.0 0.000 0.000 0.000 10 1 no 0.000 0 0
1 28 MET QG 73 no 30.0 100.0 0.074 0.074 0.000 3 1 no 0.000 0 0
1 29 GLN QB 9 yes 100.0 87.3 2.692 3.084 0.391 15 9 yes 1.036 3 4
1 29 GLN QG 30 no 90.0 59.3 0.847 1.428 0.581 10 4 yes 1.517 1 6
1 30 GLY QA 145 yes 100.0 100.0 0.285 0.285 0.000 1 0 no 0.000 0 0
1 32 VAL QG 98 no 20.0 95.7 0.006 0.006 0.000 2 0 no 0.037 0 0
1 41 GLN QB 144 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 41 GLN QG 63 no 50.0 100.0 0.362 0.362 0.000 4 3 no 0.000 0 0
1 42 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 43 PHE QB 40 no 80.0 49.4 0.235 0.475 0.240 6 3 yes 1.082 1 3
1 45 SER QB 89 no 100.0 100.0 0.000 0.000 0.000 3 3 no 0.043 0 0
1 46 LEU QB 49 no 20.0 100.0 0.008 0.008 0.000 4 1 no 0.000 0 0
1 46 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 52 SER QB 34 no 100.0 100.0 0.021 0.021 0.000 8 1 no 0.459 0 0
1 56 GLN QB 24 yes 80.0 56.9 0.606 1.065 0.459 11 5 yes 1.557 2 2
1 57 GLY QA 143 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 58 GLN QB 142 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 58 GLN QG 141 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 59 MET QG 164 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 64 PHE QB 140 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 14 GLN QB 108 no 50.0 86.0 0.283 0.329 0.046 2 2 no 0.568 0 1
2 14 GLN QG 53 yes 80.0 90.7 0.848 0.935 0.087 4 2 no 0.792 0 1
2 15 LYS QB 81 no 40.0 54.0 0.210 0.390 0.179 3 2 no 0.399 0 0
2 15 LYS QD 80 no 20.0 66.3 0.072 0.108 0.036 3 2 no 0.000 0 0
2 15 LYS QG 163 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 16 PHE QB 71 no 90.0 100.0 0.465 0.465 0.000 3 0 no 0.000 0 0
2 17 GLY QA 162 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.036 0 0
2 18 GLU QB 104 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 18 GLU QG 161 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 19 MET QB 4 yes 100.0 98.1 1.413 1.440 0.027 15 3 no 0.274 0 0
2 19 MET QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 20 LYS QG 139 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 22 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 24 HIS QB 138 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 25 SER QB 19 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.000 0 0
2 28 MET QG 48 no 30.0 100.0 0.073 0.073 0.000 4 1 no 0.000 0 0
2 29 GLN QB 8 yes 100.0 87.3 2.689 3.079 0.390 15 9 yes 1.039 3 4
2 29 GLN QG 29 no 90.0 59.3 0.828 1.397 0.569 10 4 yes 1.528 1 4
2 30 GLY QA 137 yes 100.0 100.0 0.282 0.282 0.000 1 0 no 0.000 0 0
2 32 VAL QG 70 no 20.0 96.4 0.006 0.006 0.000 3 0 no 0.036 0 0
2 41 GLN QB 136 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 41 GLN QG 61 no 50.0 100.0 0.361 0.361 0.000 4 3 no 0.000 0 0
2 42 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
2 43 PHE QB 39 no 80.0 49.9 0.237 0.475 0.238 6 3 yes 1.081 1 2
2 45 SER QB 88 no 100.0 100.0 0.000 0.000 0.000 3 3 no 0.036 0 0
2 46 LEU QB 47 no 20.0 100.0 0.008 0.008 0.000 4 1 no 0.000 0 0
2 46 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
2 52 SER QB 33 no 100.0 100.0 0.022 0.022 0.000 8 1 no 0.464 0 0
2 56 GLN QB 23 yes 80.0 56.8 0.607 1.069 0.462 11 5 yes 1.561 2 2
2 57 GLY QA 135 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 58 GLN QB 134 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 58 GLN QG 133 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 59 MET QG 160 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 64 PHE QB 132 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 14 GLN QB 107 no 50.0 86.0 0.284 0.330 0.046 2 2 no 0.569 0 1
3 14 GLN QG 52 yes 80.0 91.3 0.858 0.940 0.082 4 2 no 0.747 0 1
3 15 LYS QB 79 no 40.0 54.6 0.213 0.391 0.178 3 2 no 0.399 0 0
3 15 LYS QD 78 no 20.0 66.6 0.073 0.109 0.037 3 2 no 0.000 0 0
3 15 LYS QG 159 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
3 16 PHE QB 69 no 90.0 100.0 0.465 0.465 0.000 3 0 no 0.000 0 0
3 17 GLY QA 158 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.038 0 0
3 18 GLU QB 103 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
3 18 GLU QG 157 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
3 19 MET QB 3 yes 100.0 98.1 1.390 1.417 0.027 15 3 no 0.272 0 0
3 19 MET QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 20 LYS QG 131 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 22 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 24 HIS QB 130 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 25 SER QB 18 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.000 0 0
3 28 MET QG 46 no 30.0 100.0 0.074 0.074 0.000 4 1 no 0.000 0 0
3 29 GLN QB 7 yes 100.0 87.3 2.688 3.080 0.391 15 9 yes 1.041 3 4
3 29 GLN QG 28 no 90.0 59.2 0.828 1.398 0.570 10 4 yes 1.530 1 4
3 30 GLY QA 129 yes 100.0 100.0 0.281 0.281 0.000 1 0 no 0.000 0 0
3 32 VAL QG 68 no 20.0 96.9 0.006 0.006 0.000 3 0 no 0.032 0 0
3 41 GLN QB 128 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 41 GLN QG 59 no 50.0 100.0 0.361 0.361 0.000 4 3 no 0.000 0 0
3 42 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
3 43 PHE QB 38 no 80.0 49.9 0.237 0.475 0.238 6 3 yes 1.081 1 2
3 45 SER QB 87 no 100.0 100.0 0.000 0.000 0.000 3 3 no 0.038 0 0
3 46 LEU QB 45 no 20.0 100.0 0.008 0.008 0.000 4 1 no 0.000 0 0
3 46 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
3 52 SER QB 32 no 100.0 100.0 0.022 0.022 0.000 8 1 no 0.463 0 0
3 56 GLN QB 22 yes 80.0 56.9 0.608 1.068 0.461 11 5 yes 1.557 2 2
3 57 GLY QA 127 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 58 GLN QB 126 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 58 GLN QG 125 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 59 MET QG 156 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
3 64 PHE QB 124 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
4 14 GLN QB 106 no 50.0 86.1 0.284 0.329 0.046 2 2 no 0.568 0 1
4 14 GLN QG 51 yes 80.0 91.7 0.846 0.923 0.077 4 2 no 0.719 0 1
4 15 LYS QB 77 no 40.0 54.3 0.213 0.391 0.179 3 2 no 0.399 0 0
4 15 LYS QD 76 no 20.0 66.6 0.073 0.110 0.037 3 2 no 0.000 0 0
4 15 LYS QG 155 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
4 16 PHE QB 67 no 90.0 100.0 0.464 0.464 0.000 3 0 no 0.000 0 0
4 17 GLY QA 154 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.038 0 0
4 18 GLU QB 102 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
4 18 GLU QG 153 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
4 19 MET QB 2 yes 100.0 98.1 1.395 1.421 0.027 15 3 no 0.273 0 0
4 19 MET QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
4 20 LYS QG 123 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
4 22 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
4 24 HIS QB 122 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
4 25 SER QB 17 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.000 0 0
4 28 MET QG 44 no 30.0 100.0 0.073 0.073 0.000 4 1 no 0.000 0 0
4 29 GLN QB 6 yes 100.0 87.3 2.690 3.081 0.391 15 9 yes 1.044 3 4
4 29 GLN QG 27 no 90.0 59.2 0.827 1.396 0.570 10 4 yes 1.529 1 4
4 30 GLY QA 121 yes 100.0 100.0 0.282 0.282 0.000 1 0 no 0.000 0 0
4 32 VAL QG 66 no 10.0 96.5 0.006 0.006 0.000 3 0 no 0.035 0 0
4 41 GLN QB 120 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
4 41 GLN QG 57 no 50.0 100.0 0.361 0.361 0.000 4 3 no 0.000 0 0
4 42 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
4 43 PHE QB 37 no 80.0 49.9 0.237 0.475 0.238 6 3 yes 1.079 1 2
4 45 SER QB 86 no 100.0 100.0 0.000 0.000 0.000 3 3 no 0.038 0 0
4 46 LEU QB 43 no 20.0 100.0 0.008 0.008 0.000 4 1 no 0.000 0 0
4 46 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
4 52 SER QB 31 no 100.0 100.0 0.022 0.022 0.000 8 1 no 0.464 0 0
4 56 GLN QB 21 yes 80.0 56.8 0.607 1.068 0.461 11 5 yes 1.556 2 2
4 57 GLY QA 119 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
4 58 GLN QB 118 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
4 58 GLN QG 117 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
4 59 MET QG 152 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
4 64 PHE QB 116 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
5 14 GLN QB 105 no 50.0 86.0 0.283 0.329 0.046 2 2 no 0.568 0 1
5 14 GLN QG 50 yes 80.0 91.7 0.856 0.933 0.077 4 2 no 0.707 0 1
5 15 LYS QB 75 no 40.0 54.4 0.213 0.391 0.179 3 2 no 0.398 0 0
5 15 LYS QD 74 no 20.0 66.4 0.073 0.110 0.037 3 2 no 0.000 0 0
5 15 LYS QG 151 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
5 16 PHE QB 65 no 90.0 100.0 0.465 0.465 0.000 3 0 no 0.000 0 0
5 17 GLY QA 150 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.039 0 0
5 18 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
5 18 GLU QG 149 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
5 19 MET QB 1 yes 100.0 98.2 1.386 1.412 0.026 15 3 no 0.269 0 0
5 19 MET QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
5 20 LYS QG 115 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
5 22 ASP QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
5 24 HIS QB 114 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
5 25 SER QB 16 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.000 0 0
5 28 MET QG 42 no 30.0 100.0 0.074 0.074 0.000 4 1 no 0.000 0 0
5 29 GLN QB 5 yes 100.0 87.3 2.690 3.081 0.391 15 9 yes 1.041 3 4
5 29 GLN QG 26 no 90.0 59.2 0.825 1.393 0.568 10 4 yes 1.528 1 4
5 30 GLY QA 113 yes 100.0 100.0 0.282 0.282 0.000 1 0 no 0.000 0 0
5 32 VAL QG 64 no 20.0 96.7 0.006 0.006 0.000 3 0 no 0.034 0 0
5 41 GLN QB 112 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
5 41 GLN QG 55 no 50.0 100.0 0.362 0.362 0.000 4 3 no 0.000 0 0
5 42 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
5 43 PHE QB 36 no 80.0 50.3 0.239 0.474 0.236 6 3 yes 1.070 1 2
5 45 SER QB 85 no 100.0 100.0 0.000 0.000 0.000 3 3 no 0.039 0 0
5 46 LEU QB 41 no 20.0 100.0 0.008 0.008 0.000 4 1 no 0.000 0 0
5 46 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
5 52 SER QB 35 no 100.0 100.0 0.023 0.023 0.000 7 1 no 0.472 0 0
5 56 GLN QB 20 yes 80.0 57.2 0.615 1.075 0.460 11 5 yes 1.557 2 2
5 58 GLN QB 111 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
5 59 MET QG 148 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
5 64 PHE QB 110 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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