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 |
|
|
389973 |
1nyn   |
5695 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1nyn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 59
_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 0.002
_Stereo_assign_list.Total_e_high_states 61.732
_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 24 VAL QG 16 no 85.0 100.0 0.945 0.945 0.000 8 0 no 0.000 0 0
1 26 LYS QD 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LYS QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 TYR QB 18 no 100.0 100.0 0.073 0.073 0.000 8 4 no 0.000 0 0
1 28 PHE QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 TYR QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 LYS QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 GLY QA 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 33 ASN QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.070 0 0
1 36 LEU QD 3 no 100.0 100.0 10.055 10.055 0.000 22 6 no 0.000 0 0
1 37 ILE QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 VAL QG 7 no 100.0 100.0 0.637 0.637 0.000 18 5 no 0.001 0 0
1 45 LEU QD 14 no 100.0 100.0 0.806 0.806 0.000 9 0 no 0.001 0 0
1 46 VAL QG 6 no 100.0 100.0 4.290 4.290 0.000 19 5 no 0.000 0 0
1 47 ASP QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 49 TYR QB 17 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 50 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LEU QD 8 no 100.0 100.0 5.563 5.563 0.000 16 3 no 0.001 0 0
1 53 PRO QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 PRO QD 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 58 LEU QD 1 no 100.0 100.0 3.249 3.249 0.000 25 5 no 0.001 0 0
1 59 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 VAL QG 4 no 100.0 100.0 3.546 3.546 0.000 20 7 no 0.000 0 0
1 62 VAL QG 10 no 100.0 100.0 1.061 1.061 0.000 13 3 no 0.000 0 0
1 64 LEU QD 27 no 75.0 100.0 1.515 1.515 0.000 4 0 no 0.000 0 0
1 65 PHE QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 VAL QG 12 no 100.0 100.0 3.667 3.667 0.000 11 0 no 0.000 0 0
1 68 PHE QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 70 PRO QD 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 PRO QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 LEU QD 11 no 100.0 100.0 3.689 3.689 0.000 11 0 no 0.000 0 0
1 87 GLN QB 15 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 87 GLN QE 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 VAL QG 13 no 100.0 100.0 1.020 1.020 0.000 10 4 no 0.000 0 0
1 89 GLU QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 GLU QG 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 ASN QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 91 GLU QB 19 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 91 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 92 PHE QB 58 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 93 GLY QA 38 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.067 0 0
1 94 LYS QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 LYS QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 VAL QG 5 no 100.0 100.0 7.832 7.832 0.000 19 3 no 0.004 0 0
1 103 ASP QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 104 LEU QD 9 no 100.0 100.0 8.645 8.645 0.000 14 5 no 0.000 0 0
1 106 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 106 LEU QD 2 no 100.0 100.0 5.136 5.136 0.000 23 14 no 0.000 0 0
1 107 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 111 PRO QD 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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