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 |
|
|
576524 |
2m8v   |
19275 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m8v
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 29
_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 0.017
_Stereo_assign_list.Total_e_high_states 5.659
_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 ARG QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 TRP QB 4 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 6 ILE QG 12 no 25.0 100.0 0.008 0.008 0.000 10 0 no 0.005 0 0
1 7 LYS QD 29 no 80.0 100.0 0.006 0.006 0.000 1 1 no 0.000 0 0
1 7 LYS QG 23 no 85.0 100.0 0.037 0.037 0.000 5 1 no 0.017 0 0
1 9 LEU QB 13 no 75.0 2.1 0.000 0.001 0.001 10 2 no 0.057 0 0
1 9 LEU QD 18 no 70.0 99.5 0.397 0.399 0.002 7 3 no 0.058 0 0
1 11 LYS QD 28 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 11 LYS QE 27 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 12 ASP QB 17 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 13 CYS QB 7 no 45.0 99.9 0.268 0.268 0.000 15 1 no 0.051 0 0
1 14 PRO QB 6 no 100.0 100.0 0.114 0.114 0.000 16 12 no 0.021 0 0
1 14 PRO QD 1 no 100.0 99.9 0.129 0.129 0.000 20 10 no 0.021 0 0
1 14 PRO QG 15 no 100.0 100.0 0.000 0.000 0.000 10 8 no 0.030 0 0
1 15 ASN QB 8 no 90.0 99.9 0.621 0.622 0.001 15 4 no 0.060 0 0
1 15 ASN QD 25 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 17 ILE QG 5 no 100.0 98.8 0.198 0.201 0.002 16 9 no 0.058 0 0
1 18 SER QB 21 no 55.0 100.0 0.067 0.067 0.000 6 1 no 0.022 0 0
1 19 SER QB 20 no 90.0 99.9 0.448 0.448 0.000 6 1 no 0.047 0 0
1 20 ILE QG 3 no 75.0 94.1 0.064 0.068 0.004 17 10 no 0.094 0 0
1 21 CYS QB 9 no 85.0 99.9 1.328 1.329 0.002 14 1 no 0.098 0 0
1 23 GLY QA 19 no 40.0 98.3 0.018 0.018 0.000 6 0 no 0.053 0 0
1 25 ILE QG 22 no 5.0 99.7 0.000 0.000 0.000 6 5 no 0.002 0 0
1 26 ILE QG 16 no 100.0 100.0 0.000 0.000 0.000 9 7 no 0.002 0 0
1 29 CYS QB 2 no 90.0 99.5 0.597 0.600 0.003 19 1 no 0.098 0 0
1 30 LYS QB 10 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 31 ASN QB 14 no 25.0 99.9 0.056 0.056 0.000 10 4 no 0.022 0 0
1 31 ASN QD 24 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 32 CYS QB 11 no 100.0 99.9 1.286 1.287 0.001 11 2 no 0.082 0 0
stop_
save_
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