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 |
|
|
402357 |
1wey   |
10082 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wey
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 86
_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 103.358
_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 6 SER QB 37 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.001 0 0
1 7 GLY QA 35 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 8 LEU QB 7 no 100.0 100.0 3.384 3.384 0.000 21 5 no 0.000 0 0
1 8 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.003 0 0
1 9 ILE QG 44 no 100.0 100.0 0.875 0.875 0.000 8 0 no 0.000 0 0
1 11 CYS QB 48 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.001 0 0
1 12 VAL QG 3 no 100.0 100.0 23.411 23.411 0.000 33 5 no 0.004 0 0
1 14 ASN QD 59 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 17 VAL QG 2 no 100.0 100.0 9.370 9.370 0.000 36 7 no 0.001 0 0
1 18 PHE QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 ARG QB 51 no 100.0 100.0 2.928 2.928 0.000 7 0 no 0.000 0 0
1 24 ARG QD 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ARG QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 LYS QB 19 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.002 0 0
1 26 LYS QD 30 no 100.0 100.0 0.337 0.337 0.000 12 5 no 0.001 0 0
1 26 LYS QG 26 no 100.0 100.0 0.363 0.363 0.000 12 3 no 0.008 0 0
1 27 PHE QB 29 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.003 0 0
1 28 GLU QB 31 no 100.0 100.0 1.221 1.221 0.000 11 0 no 0.000 0 0
1 28 GLU QG 16 no 100.0 100.0 0.498 0.498 0.000 15 0 no 0.002 0 0
1 30 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 30 LEU QD 9 no 100.0 100.0 5.842 5.842 0.000 20 5 no 0.001 0 0
1 31 PHE QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 ARG QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 ARG QD 34 no 100.0 100.0 2.019 2.019 0.000 10 0 no 0.000 0 0
1 32 ARG QG 33 no 100.0 100.0 2.310 2.310 0.000 10 0 no 0.002 0 0
1 34 TYR QB 43 no 100.0 100.0 2.153 2.153 0.000 8 0 no 0.006 0 0
1 36 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
1 37 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 40 PHE QB 25 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 41 GLN QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 PHE QB 21 no 100.0 100.0 1.358 1.358 0.000 13 2 no 0.002 0 0
1 44 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 PHE QB 14 no 100.0 100.0 1.004 1.004 0.000 17 6 no 0.000 0 0
1 47 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 ARG QB 74 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 48 ARG QD 73 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 49 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 20 0 no 0.000 0 0
1 50 ARG QB 24 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 51 ILE QG 5 no 100.0 100.0 2.710 2.710 0.000 24 1 no 0.000 0 0
1 52 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 53 PHE QB 12 no 100.0 100.0 1.909 1.909 0.000 18 4 no 0.006 0 0
1 54 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 55 ASN QB 56 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 56 PRO QB 45 no 100.0 100.0 1.858 1.858 0.000 8 2 no 0.001 0 0
1 56 PRO QD 39 no 100.0 100.0 0.663 0.663 0.000 9 2 no 0.000 0 0
1 57 LEU QB 28 no 100.0 100.0 0.437 0.437 0.000 12 4 no 0.000 0 0
1 57 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 58 SER QB 6 no 100.0 100.0 0.923 0.923 0.000 21 4 no 0.006 0 0
1 61 ASP QB 18 no 100.0 100.0 2.090 2.090 0.000 14 0 no 0.003 0 0
1 63 ARG QD 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 ARG QG 27 no 100.0 100.0 0.180 0.180 0.000 12 4 no 0.000 0 0
1 64 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 65 ARG QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 66 LEU QB 13 no 100.0 100.0 1.032 1.032 0.000 17 6 no 0.000 0 0
1 66 LEU QD 1 no 100.0 100.0 13.988 13.988 0.000 39 11 no 0.016 0 0
1 67 HIS QB 10 no 100.0 100.0 4.378 4.378 0.000 19 7 no 0.000 0 0
1 68 LYS QB 40 no 100.0 100.0 0.829 0.829 0.000 9 3 no 0.001 0 0
1 68 LYS QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 68 LYS QE 86 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.001 0 0
1 68 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 GLU QB 23 no 100.0 100.0 4.477 4.477 0.000 13 5 no 0.020 0 0
1 70 GLU QG 17 no 100.0 100.0 5.480 5.480 0.000 15 5 no 0.005 0 0
1 72 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 72 LEU QD 4 no 0.0 0.0 0.000 0.000 0.000 26 14 no 0.002 0 0
1 73 GLY QA 52 no 100.0 100.0 2.325 2.325 0.000 7 6 no 0.002 0 0
1 74 LYS QB 50 no 100.0 100.0 1.398 1.398 0.000 7 0 no 0.000 0 0
1 75 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 75 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 76 MET QB 36 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.003 0 0
1 77 LYS QB 22 no 100.0 100.0 0.893 0.893 0.000 13 4 no 0.004 0 0
1 77 LYS QD 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 77 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 78 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 18 2 no 0.000 0 0
1 79 TYR QB 38 no 100.0 100.0 0.715 0.715 0.000 9 0 no 0.002 0 0
1 80 PHE QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 LEU QD 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 ILE QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 PRO QB 75 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 94 PRO QD 57 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 96 PRO QD 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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