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 |
|
|
454223 |
2yua   |
11144 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2yua
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 78
_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 0.000
_Stereo_assign_list.Total_e_high_states 196.649
_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 TYR QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ARG QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LEU QB 11 no 100.0 100.0 1.123 1.123 0.000 16 7 no 0.000 0 0
1 19 LEU QD 4 no 100.0 100.0 18.382 18.382 0.000 35 14 no 0.001 0 0
1 20 TYR QB 53 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 22 LEU QB 18 no 100.0 100.0 1.949 1.949 0.000 13 5 no 0.000 0 0
1 22 LEU QD 7 no 100.0 100.0 13.383 13.383 0.000 28 9 no 0.000 0 0
1 23 LEU QB 12 no 100.0 100.0 2.043 2.043 0.000 15 7 no 0.001 0 0
1 23 LEU QD 1 no 100.0 100.0 11.824 11.824 0.000 42 11 no 0.000 0 0
1 25 VAL QG 5 no 100.0 100.0 22.277 22.277 0.000 34 10 no 0.000 0 0
1 26 PRO QB 48 no 100.0 100.0 1.717 1.717 0.000 6 0 no 0.000 0 0
1 26 PRO QD 24 no 100.0 100.0 0.439 0.439 0.000 11 3 no 0.000 0 0
1 26 PRO QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 GLN QB 78 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 31 GLN QE 67 no 100.0 100.0 0.643 0.643 0.000 4 2 no 0.000 0 0
1 33 GLN QB 31 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 33 GLN QE 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 ILE QG 15 no 100.0 100.0 2.155 2.155 0.000 13 1 no 0.000 0 0
1 35 LYS QB 14 no 100.0 100.0 0.527 0.527 0.000 13 0 no 0.000 0 0
1 35 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 TYR QB 20 no 100.0 100.0 1.605 1.605 0.000 12 2 no 0.001 0 0
1 39 TYR QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 ARG QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 GLN QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 GLN QE 77 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 41 GLN QG 30 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 42 CYS QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 PHE QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 LEU QD 10 no 100.0 100.0 10.945 10.945 0.000 17 2 no 0.001 0 0
1 45 TYR QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 HIS QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 ARG QB 54 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 49 ARG QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ASN QB 34 no 100.0 100.0 2.160 2.160 0.000 7 2 no 0.001 0 0
1 50 ASN QD 25 no 100.0 100.0 1.653 1.653 0.000 11 4 no 0.000 0 0
1 53 SER QB 52 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.006 0 0
1 55 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 58 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 ARG QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0
1 59 ARG QD 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ARG QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 PHE QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 ARG QB 51 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.003 0 0
1 62 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 ILE QG 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
1 64 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 GLN QB 27 no 100.0 100.0 1.175 1.175 0.000 9 1 no 0.002 0 0
1 65 GLN QE 32 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 65 GLN QG 22 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 67 TYR QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 VAL QG 19 no 100.0 100.0 5.992 5.992 0.000 12 0 no 0.000 0 0
1 69 VAL QG 8 no 100.0 100.0 23.277 23.277 0.000 25 9 no 0.000 0 0
1 70 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 70 LEU QD 3 no 100.0 100.0 23.595 23.595 0.000 35 13 no 0.001 0 0
1 71 GLY QA 37 no 100.0 100.0 0.353 0.353 0.000 6 0 no 0.000 0 0
1 75 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 75 LEU QD 6 no 100.0 100.0 22.072 22.072 0.000 30 8 no 0.000 0 0
1 76 ARG QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ARG QD 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ARG QG 57 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 78 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 78 LYS QE 33 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 78 LYS QG 17 no 100.0 100.0 2.218 2.218 0.000 13 3 no 0.000 0 0
1 79 TYR QB 49 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 80 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 81 ARG QB 29 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 81 ARG QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 83 LEU QB 21 no 100.0 100.0 0.833 0.833 0.000 12 4 no 0.000 0 0
1 83 LEU QD 9 no 100.0 100.0 10.436 10.436 0.000 21 9 no 0.003 0 0
1 84 LEU QB 13 no 100.0 100.0 1.063 1.063 0.000 14 3 no 0.000 0 0
1 84 LEU QD 2 no 100.0 100.0 7.830 7.830 0.000 35 13 no 0.002 0 0
1 85 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 89 LEU QD 16 no 100.0 100.0 4.978 4.978 0.000 13 2 no 0.007 0 0
1 90 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 ARG QG 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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