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 |
|
|
374063 |
1e52   |
4622 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1e52
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 90
_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 0.080
_Stereo_assign_list.Total_e_high_states 74.419
_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 8 LEU QD 80 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 PRO QB 50 no 100.0 100.0 0.826 0.827 0.000 2 0 no 0.082 0 0
1 10 PRO QD 16 no 100.0 100.0 0.398 0.398 0.000 4 0 no 0.000 0 0
1 10 PRO QG 79 no 100.0 100.0 0.345 0.345 0.000 1 0 no 0.000 0 0
1 11 ASP QB 78 no 5.0 100.0 0.054 0.054 0.000 1 0 no 0.001 0 0
1 12 ASN QD 77 no 65.0 100.0 0.994 0.994 0.000 1 0 no 0.036 0 0
1 13 VAL QG 36 no 100.0 100.0 1.978 1.978 0.000 3 2 no 0.000 0 0
1 14 PRO QB 76 no 100.0 100.0 0.613 0.614 0.000 1 0 no 0.038 0 0
1 14 PRO QD 6 no 45.0 10.8 0.003 0.026 0.023 7 1 no 0.272 0 0
1 14 PRO QG 32 no 100.0 100.0 0.453 0.453 0.000 3 1 no 0.000 0 0
1 15 MET QG 75 no 25.0 100.0 0.291 0.291 0.000 1 0 no 0.000 0 0
1 17 MET QG 26 no 100.0 99.8 1.571 1.574 0.003 3 0 no 0.145 0 0
1 18 SER QB 90 no 75.0 100.0 0.277 0.277 0.000 1 1 no 0.000 0 0
1 19 PRO QG 35 no 100.0 100.0 2.546 2.546 0.000 3 2 no 0.024 0 0
1 20 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 22 LEU QD 18 no 100.0 100.0 0.743 0.743 0.000 4 3 no 0.000 0 0
1 23 GLN QG 49 no 95.0 100.0 0.606 0.606 0.000 2 0 no 0.034 0 0
1 24 GLN QB 25 no 100.0 100.0 0.472 0.472 0.000 3 0 no 0.019 0 0
1 24 GLN QE 89 no 85.0 100.0 0.736 0.736 0.000 1 1 no 0.006 0 0
1 28 GLU QB 15 no 100.0 100.0 0.238 0.238 0.000 4 0 no 0.000 0 0
1 28 GLU QG 88 no 50.0 100.0 0.535 0.535 0.000 1 1 no 0.006 0 0
1 29 LEU QB 31 no 100.0 100.0 1.060 1.060 0.000 3 1 no 0.000 0 0
1 29 LEU QD 73 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 30 GLU QG 14 no 95.0 100.0 1.014 1.014 0.000 4 0 no 0.000 0 0
1 31 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 LEU QB 4 no 100.0 100.0 1.271 1.271 0.000 7 0 no 0.017 0 0
1 32 LEU QD 8 no 100.0 100.0 5.522 5.522 0.000 7 2 no 0.000 0 0
1 33 MET QG 48 no 45.0 97.7 0.129 0.132 0.003 2 0 no 0.161 0 0
1 35 GLN QE 87 no 60.0 100.0 0.098 0.098 0.000 1 1 no 0.000 0 0
1 35 GLN QG 47 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.041 0 0
1 38 GLN QB 30 no 100.0 100.0 0.108 0.108 0.000 3 1 no 0.002 0 0
1 39 ASN QB 46 no 100.0 100.0 0.174 0.174 0.000 2 0 no 0.000 0 0
1 39 ASN QD 54 no 95.0 100.0 0.604 0.604 0.000 2 2 no 0.000 0 0
1 41 GLU QG 86 no 10.0 100.0 0.051 0.051 0.000 1 1 no 0.000 0 0
1 43 GLU QG 45 no 100.0 99.6 2.139 2.148 0.008 2 0 no 0.163 0 0
1 44 GLU QG 44 no 40.0 100.0 0.061 0.061 0.000 2 0 no 0.000 0 0
1 47 GLN QG 71 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 50 ASP QB 70 no 100.0 100.0 0.372 0.372 0.000 1 0 no 0.006 0 0
1 51 GLN QE 53 no 100.0 100.0 0.747 0.747 0.000 2 2 no 0.000 0 0
1 51 GLN QG 69 no 100.0 100.0 2.451 2.452 0.000 1 0 no 0.042 0 0
1 52 LEU QD 10 no 40.0 100.0 0.170 0.170 0.000 6 1 no 0.040 0 0
1 55 LEU QD 2 no 100.0 100.0 4.102 4.102 0.000 10 1 no 0.000 0 0
1 57 GLU QG 68 no 65.0 99.5 0.271 0.272 0.001 1 0 no 0.143 0 0
1 58 LEU QD 24 no 100.0 100.0 2.494 2.494 0.000 3 0 no 0.000 0 0
1 59 PHE QB 23 no 100.0 100.0 0.654 0.654 0.000 3 0 no 0.000 0 0
2 8 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 10 PRO QB 43 no 100.0 100.0 0.826 0.827 0.000 2 0 no 0.083 0 0
2 10 PRO QD 13 no 100.0 100.0 0.399 0.399 0.000 4 0 no 0.001 0 0
2 10 PRO QG 66 no 100.0 100.0 0.345 0.345 0.000 1 0 no 0.000 0 0
2 11 ASP QB 65 no 5.0 100.0 0.054 0.054 0.000 1 0 no 0.001 0 0
2 12 ASN QD 64 no 65.0 100.0 0.993 0.993 0.000 1 0 no 0.035 0 0
2 13 VAL QG 34 no 100.0 100.0 1.978 1.978 0.000 3 2 no 0.000 0 0
2 14 PRO QB 63 no 100.0 100.0 0.613 0.613 0.000 1 0 no 0.035 0 0
2 14 PRO QD 5 no 45.0 10.7 0.003 0.026 0.023 7 1 no 0.272 0 0
2 14 PRO QG 29 no 100.0 100.0 0.453 0.453 0.000 3 1 no 0.000 0 0
2 15 MET QG 62 no 25.0 100.0 0.291 0.291 0.000 1 0 no 0.000 0 0
2 17 MET QG 22 no 100.0 99.8 1.572 1.574 0.003 3 0 no 0.145 0 0
2 18 SER QB 85 no 75.0 100.0 0.277 0.277 0.000 1 1 no 0.000 0 0
2 19 PRO QG 33 no 100.0 100.0 2.546 2.546 0.000 3 2 no 0.025 0 0
2 20 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 22 LEU QD 17 no 100.0 100.0 0.743 0.743 0.000 4 3 no 0.000 0 0
2 23 GLN QG 42 no 95.0 100.0 0.606 0.606 0.000 2 0 no 0.035 0 0
2 24 GLN QB 21 no 100.0 100.0 0.472 0.472 0.000 3 0 no 0.019 0 0
2 24 GLN QE 84 no 85.0 100.0 0.735 0.735 0.000 1 1 no 0.007 0 0
2 28 GLU QB 12 no 100.0 100.0 0.238 0.238 0.000 4 0 no 0.000 0 0
2 28 GLU QG 83 no 50.0 100.0 0.536 0.536 0.000 1 1 no 0.007 0 0
2 29 LEU QB 28 no 100.0 100.0 1.060 1.060 0.000 3 1 no 0.000 0 0
2 29 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 30 GLU QG 11 no 95.0 100.0 1.015 1.015 0.000 4 0 no 0.000 0 0
2 31 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 32 LEU QB 3 no 100.0 100.0 1.269 1.269 0.000 7 0 no 0.017 0 0
2 32 LEU QD 7 no 100.0 100.0 5.522 5.522 0.000 7 2 no 0.000 0 0
2 33 MET QG 41 no 45.0 97.6 0.129 0.132 0.003 2 0 no 0.163 0 0
2 35 GLN QE 82 no 60.0 100.0 0.097 0.097 0.000 1 1 no 0.000 0 0
2 35 GLN QG 40 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.041 0 0
2 38 GLN QB 27 no 100.0 100.0 0.107 0.107 0.000 3 1 no 0.003 0 0
2 39 ASN QB 39 no 100.0 100.0 0.174 0.174 0.000 2 0 no 0.000 0 0
2 39 ASN QD 52 no 95.0 100.0 0.605 0.605 0.000 2 2 no 0.000 0 0
2 41 GLU QG 81 no 10.0 100.0 0.051 0.051 0.000 1 1 no 0.000 0 0
2 43 GLU QG 38 no 100.0 99.6 2.139 2.147 0.008 2 0 no 0.157 0 0
2 44 GLU QG 37 no 40.0 100.0 0.061 0.061 0.000 2 0 no 0.000 0 0
2 47 GLN QG 58 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 50 ASP QB 57 no 100.0 100.0 0.372 0.372 0.000 1 0 no 0.007 0 0
2 51 GLN QE 51 no 100.0 100.0 0.747 0.747 0.000 2 2 no 0.000 0 0
2 51 GLN QG 56 no 100.0 100.0 2.452 2.452 0.000 1 0 no 0.042 0 0
2 52 LEU QD 9 no 40.0 100.0 0.170 0.170 0.000 6 1 no 0.040 0 0
2 55 LEU QD 1 no 100.0 100.0 4.101 4.101 0.000 10 1 no 0.000 0 0
2 57 GLU QG 55 no 65.0 99.5 0.271 0.272 0.001 1 0 no 0.143 0 0
2 58 LEU QD 20 no 100.0 100.0 2.494 2.494 0.000 3 0 no 0.000 0 0
2 59 PHE QB 19 no 100.0 100.0 0.654 0.654 0.000 3 0 no 0.000 0 0
stop_
save_
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