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 |
|
|
612670 |
5u3h   |
30205 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5u3h
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 1
_Stereo_assign_list.Deassign_percentage 1.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.288
_Stereo_assign_list.Total_e_high_states 2.288
_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 3 ILE QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 LEU QD 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 LYS QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ARG QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 21 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 23 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 LEU QB 50 no 100.0 0.0 0.000 0.077 0.077 4 0 no 0.481 0 0
1 24 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 25 PRO QB 26 no 100.0 0.0 0.000 0.064 0.064 8 4 no 0.679 0 2
1 25 PRO QD 22 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 26 GLN QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLN QE 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 31 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 GLN QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 GLN QG 35 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 33 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 36 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 37 TRP QB 47 no 100.0 0.0 0.000 0.156 0.156 4 0 no 0.473 0 0
1 38 GLN QB 69 no 100.0 0.0 0.000 0.159 0.159 2 0 no 0.483 0 0
1 38 GLN QG 21 no 100.0 0.0 0.000 0.171 0.171 10 8 no 0.661 0 5
1 39 GLN QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 40 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 41 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 44 16 no 0.000 0 0
1 44 GLY QA 20 no 100.0 0.0 0.000 0.171 0.171 10 8 no 0.661 0 5
1 45 ASN QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
1 49 GLU QG 56 no 95.0 0.0 0.000 0.171 0.171 4 4 no 0.889 0 5
1 51 ASP QB 34 no 0.0 0.0 0.000 0.080 0.080 6 4 no 0.693 0 3
1 52 PHE QB 7 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 53 PHE QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLN QB 46 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.118 0 0
1 55 GLN QB 25 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.118 0 0
1 56 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 57 GLY QA 15 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 58 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 65 LEU QB 30 no 100.0 0.0 0.000 0.032 0.032 6 0 no 0.426 0 0
1 65 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 22 4 no 0.000 0 0
1 67 GLY QA 24 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.157 0 0
1 68 GLN QB 54 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 68 GLN QG 44 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.090 0 0
1 69 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 69 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 70 HIS QB 33 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.157 0 0
1 71 GLN QG 63 no 0.0 0.0 0.000 0.708 0.708 2 0 yes 1.004 1 20
1 74 TYR QB 27 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 75 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 GLU QG 43 no 0.0 0.0 0.000 0.036 0.036 4 0 no 0.661 0 2
1 77 GLN QB 16 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.207 0 0
1 77 GLN QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 ASP QB 14 no 100.0 0.0 0.000 0.109 0.109 12 4 no 0.886 0 3
1 81 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 44 8 no 0.000 0 0
1 83 ASN QB 42 no 100.0 0.0 0.000 0.039 0.039 4 0 no 0.703 0 1
1 84 HIS QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 PRO QD 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 PRO QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 ARG QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 ARG QD 8 no 100.0 0.0 0.000 0.251 0.251 16 8 no 0.889 0 8
1 87 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 87 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 52 16 no 0.000 0 0
1 89 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 PHE QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 34 4 no 0.000 0 0
1 95 ARG QD 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 LYS QB 12 no 100.0 0.0 0.000 0.056 0.056 12 0 no 0.688 0 2
1 96 LYS QG 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 99 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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