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 |
|
|
390544 |
1om2   |
4496 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1om2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 82
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 4.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 4.269
_Stereo_assign_list.Total_e_high_states 15.271
_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 4 LEU QD 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 6 LYS QE 51 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 6 LYS QG 79 no 100.0 0.0 0.000 0.126 0.126 2 0 no 0.551 0 7
1 7 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 8 PRO QB 78 no 100.0 0.0 0.000 0.114 0.114 2 0 no 0.581 0 6
1 8 PRO QD 50 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.529 0 1
1 9 ASP QB 20 no 5.0 0.0 0.000 0.178 0.178 8 0 no 0.505 0 2
1 10 LEU QD 7 no 85.0 100.0 1.561 1.561 0.000 15 2 no 0.000 0 0
1 11 LYS QB 77 no 100.0 0.0 0.000 0.307 0.307 2 0 yes 0.719 0 14
1 12 ASP QB 19 no 100.0 68.9 0.580 0.843 0.262 8 0 no 0.500 0 0
1 16 VAL QG 9 no 80.0 100.0 0.649 0.649 0.000 13 3 no 0.000 0 0
1 18 LYS QG 18 no 100.0 0.0 0.000 0.040 0.040 8 0 no 0.537 0 1
1 20 PHE QB 39 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 21 LEU QB 76 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.158 0 0
1 21 LEU QD 6 no 100.0 100.0 0.540 0.540 0.000 15 0 no 0.000 0 0
1 22 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ILE QG 49 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.293 0 0
1 25 GLN QG 36 no 80.0 6.6 0.008 0.114 0.107 6 0 no 0.409 0 0
1 26 LEU QB 35 no 100.0 0.0 0.000 0.299 0.299 6 0 no 0.602 0 9
1 26 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 24 6 no 0.000 0 0
1 27 GLY QA 34 no 100.0 88.6 0.312 0.352 0.040 6 0 no 0.222 0 0
1 29 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LEU QB 38 no 100.0 0.0 0.000 0.063 0.063 6 2 no 0.470 0 0
1 30 LEU QD 12 no 100.0 100.0 0.257 0.257 0.000 12 6 no 0.000 0 0
1 31 LEU QB 73 no 100.0 79.0 0.017 0.021 0.004 2 0 no 0.276 0 0
1 31 LEU QD 3 no 100.0 100.0 0.115 0.115 0.000 19 3 no 0.000 0 0
1 33 GLN QB 33 no 100.0 85.9 0.008 0.009 0.001 6 0 no 0.237 0 0
1 34 GLY QA 72 no 100.0 0.0 0.000 0.037 0.037 2 0 no 0.197 0 0
1 35 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.027 0 0
1 36 TYR QB 81 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 38 LYS QB 32 no 100.0 0.0 0.000 0.197 0.197 6 0 no 0.536 0 2
1 38 LYS QG 48 no 100.0 0.0 0.000 0.028 0.028 4 0 no 0.402 0 0
1 40 VAL QG 5 no 100.0 100.0 1.882 1.882 0.000 16 4 no 0.000 0 0
1 41 ASP QB 31 no 100.0 0.0 0.000 0.574 0.574 6 0 yes 0.715 0 21
1 42 HIS QB 47 no 100.0 0.0 0.000 0.116 0.116 4 0 no 0.628 0 2
1 43 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 45 ASN QB 30 no 100.0 0.0 0.000 0.027 0.027 6 0 no 0.296 0 0
1 45 ASN QD 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.076 0 0
1 47 ILE QG 29 no 100.0 0.0 0.000 0.336 0.336 6 0 yes 0.597 0 20
1 49 VAL QG 2 no 100.0 100.0 1.334 1.334 0.000 19 3 no 0.000 0 0
1 50 CYS QB 11 no 0.0 0.0 0.000 0.132 0.132 12 2 no 0.513 0 1
1 52 GLN QB 70 no 100.0 0.0 0.000 0.049 0.049 2 0 no 0.670 0 2
1 53 PRO QD 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 54 GLN QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 GLN QB 28 no 95.0 39.8 0.064 0.161 0.097 6 0 no 0.445 0 0
1 56 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 LEU QD 4 no 100.0 100.0 0.711 0.711 0.000 17 2 no 0.000 0 0
1 57 LEU QB 68 no 100.0 0.0 0.000 0.201 0.201 2 0 no 0.552 0 9
1 57 LEU QD 14 no 100.0 100.0 2.704 2.704 0.000 11 0 no 0.000 0 0
1 59 VAL QG 10 no 10.0 100.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 60 LEU QB 67 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.066 0 0
1 60 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 GLN QB 27 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.232 0 0
1 61 GLN QG 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 LEU QB 66 no 65.0 48.3 0.037 0.078 0.040 2 0 no 0.278 0 0
1 64 LEU QD 53 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 67 PRO QB 65 no 100.0 100.0 0.054 0.054 0.000 2 0 no 0.000 0 0
1 67 PRO QD 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 VAL QG 15 no 100.0 100.0 0.023 0.023 0.000 11 1 no 0.000 0 0
1 71 MET QB 43 no 100.0 0.0 0.000 0.505 0.505 4 0 yes 0.843 0 18
1 71 MET QG 16 no 100.0 0.0 0.000 0.026 0.026 8 0 no 0.545 0 1
1 72 LEU QB 63 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.196 0 0
1 72 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 LEU QD 8 no 5.0 100.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 75 LYS QD 62 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.280 0 0
1 75 LYS QE 13 no 0.0 0.0 0.000 0.009 0.009 12 8 no 0.295 0 0
1 75 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.073 0 0
1 76 LEU QD 22 no 90.0 100.0 0.143 0.143 0.000 7 2 no 0.000 0 0
1 77 PRO QB 61 no 100.0 0.0 0.000 0.055 0.055 2 0 no 0.365 0 0
1 77 PRO QD 24 no 100.0 0.0 0.000 0.103 0.103 6 0 no 0.404 0 0
1 77 PRO QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 ILE QG 23 no 100.0 0.0 0.000 0.060 0.060 6 0 no 0.458 0 0
1 83 ILE QG 42 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.087 0 0
1 84 VAL QG 82 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 87 GLN QB 59 no 100.0 0.0 0.000 0.017 0.017 2 0 no 0.416 0 0
1 89 LEU QD 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 GLU QB 41 no 100.0 0.0 0.000 0.059 0.059 4 0 no 0.437 0 0
1 92 ASP QB 57 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.401 0 0
1 93 ASP QB 56 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.171 0 0
2 5 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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