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 |
|
|
460046 |
2e7b   |
11230 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2e7b
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 85
_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 0.001
_Stereo_assign_list.Total_e_high_states 149.514
_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 PRO QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.027 0 0
1 10 ARG QD 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 ARG QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 PHE QB 42 no 100.0 100.0 0.597 0.597 0.000 5 0 no 0.000 0 0
1 12 GLN QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 13 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 13 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 15 LEU QD 2 no 100.0 100.0 31.968 31.968 0.000 29 7 no 0.000 0 0
1 16 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 LYS QD 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 18 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.002 0 0
1 19 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 20 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 21 LEU QB 21 no 100.0 100.0 0.421 0.421 0.000 11 4 no 0.000 0 0
1 21 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.019 0 0
1 22 GLU QB 17 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.005 0 0
1 24 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LEU QB 20 no 100.0 100.0 0.262 0.262 0.000 12 6 no 0.000 0 0
1 28 LEU QD 7 no 100.0 100.0 13.325 13.325 0.000 22 4 no 0.000 0 0
1 29 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 ARG QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 CYS QB 16 no 100.0 100.0 0.798 0.798 0.000 12 2 no 0.023 0 0
1 31 VAL QG 4 no 100.0 100.0 16.616 16.616 0.000 23 6 no 0.011 0 0
1 32 LEU QB 15 no 100.0 100.0 2.118 2.118 0.000 13 2 no 0.000 0 0
1 32 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 33 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 35 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.014 0 0
1 38 PRO QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.031 0 0
1 41 TRP QB 85 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 42 CYS QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 ASN QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 48 LEU QB 84 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 48 LEU QD 3 no 100.0 100.0 6.546 6.546 0.000 27 4 no 0.000 0 0
1 49 ARG QB 32 no 100.0 100.0 0.625 0.625 0.000 8 2 no 0.022 0 0
1 50 PRO QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 PRO QD 39 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 53 LYS QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 TYR QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 SER QB 26 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.015 0 0
1 56 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 56 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.003 0 0
1 57 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 GLN QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.006 0 0
1 60 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.003 0 0
1 62 MET QB 29 no 100.0 100.0 1.371 1.371 0.000 9 4 no 0.006 0 0
1 62 MET QG 38 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0
1 63 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LEU QD 9 no 5.0 0.0 0.000 0.000 0.000 18 4 no 0.038 0 0
1 64 GLU QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 LEU QB 83 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 65 LEU QD 5 no 100.0 100.0 13.558 13.558 0.000 22 3 no 0.000 0 0
1 66 VAL QG 6 no 100.0 100.0 21.475 21.475 0.000 22 4 no 0.015 0 0
1 67 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 69 ASN QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 70 LEU QB 12 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 70 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 71 ARG QB 40 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 71 ARG QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 72 PRO QD 19 no 100.0 100.0 1.859 1.859 0.000 12 6 no 0.000 0 0
1 72 PRO QG 68 no 100.0 100.0 1.303 1.303 0.000 2 0 no 0.000 0 0
1 74 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 SER QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 77 ARG QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 77 ARG QG 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 79 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 CYS QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 81 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 PHE QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 GLN QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 GLN QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 91 LEU QD 8 no 100.0 100.0 12.385 12.385 0.000 19 5 no 0.000 0 0
1 93 VAL QG 1 no 100.0 100.0 23.537 23.537 0.000 30 7 no 0.000 0 0
1 96 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 97 PRO QD 14 no 100.0 100.0 0.749 0.749 0.000 14 6 no 0.000 0 0
stop_
save_
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