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 |
|
|
585880 |
2mub   |
25205 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mub
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 41
_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 0.003
_Stereo_assign_list.Total_e_high_states 67.843
_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 4 CYS QB 12 no 100.0 100.0 1.113 1.113 0.000 10 1 no 0.000 0 0
1 5 SER QB 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 6 CYS QB 26 no 100.0 100.0 2.384 2.384 0.000 5 0 no 0.007 0 0
1 8 ASN QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 SER QB 19 no 100.0 100.0 2.527 2.527 0.000 8 0 no 0.013 0 0
1 10 LYS QB 6 no 100.0 100.0 1.888 1.888 0.000 12 0 no 0.027 0 0
1 10 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLY QA 16 no 100.0 100.0 1.699 1.699 0.000 9 0 no 0.011 0 0
1 12 ILE QG 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 13 TYR QB 21 no 100.0 100.0 1.597 1.597 0.000 7 1 no 0.003 0 0
1 14 TRP QB 4 no 100.0 100.0 3.420 3.420 0.000 17 4 no 0.005 0 0
1 15 PHE QB 25 no 100.0 100.0 3.928 3.928 0.000 5 0 no 0.003 0 0
1 16 TYR QB 33 no 100.0 100.0 0.276 0.276 0.000 3 0 no 0.012 0 0
1 17 ARG QB 1 no 100.0 100.0 2.364 2.364 0.000 21 11 no 0.020 0 0
1 17 ARG QD 14 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.022 0 0
1 18 PRO QB 41 no 100.0 100.0 0.229 0.229 0.000 1 0 no 0.000 0 0
1 18 PRO QD 13 no 100.0 100.0 0.918 0.918 0.000 10 3 no 0.000 0 0
1 18 PRO QG 38 no 100.0 100.0 1.107 1.107 0.000 2 0 no 0.000 0 0
1 20 CYS QB 31 no 100.0 100.0 3.467 3.467 0.000 4 0 no 0.000 0 0
1 21 PRO QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 PRO QD 22 no 100.0 100.0 2.281 2.281 0.000 6 0 no 0.000 0 0
1 21 PRO QG 8 no 100.0 100.0 5.786 5.786 0.000 12 2 no 0.006 0 0
1 23 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ARG QB 7 no 100.0 100.0 0.433 0.433 0.000 12 1 no 0.000 0 0
1 24 ARG QD 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 24 ARG QG 20 no 100.0 100.0 0.829 0.829 0.000 8 3 no 0.000 0 0
1 26 TYR QB 18 no 100.0 100.0 3.227 3.227 0.000 8 0 no 0.005 0 0
1 28 GLY QA 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 29 SER QB 15 no 100.0 100.0 3.805 3.805 0.000 9 0 no 0.000 0 0
1 30 CYS QB 28 no 100.0 100.0 0.475 0.475 0.000 4 0 no 0.014 0 0
1 31 ARG QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ARG QG 27 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.092 0 0
1 32 TYR QB 17 no 100.0 100.0 3.330 3.330 0.000 9 1 no 0.013 0 0
1 33 PHE QB 11 no 100.0 100.0 0.736 0.736 0.000 10 0 no 0.016 0 0
1 34 LEU QB 3 no 100.0 100.0 3.639 3.639 0.000 18 4 no 0.007 0 0
1 34 LEU QD 2 no 100.0 100.0 7.230 7.230 0.000 19 4 no 0.008 0 0
1 37 CYS QB 5 no 100.0 100.0 3.468 3.468 0.000 13 1 no 0.009 0 0
1 38 CYS QB 10 no 100.0 100.0 3.252 3.252 0.000 11 0 no 0.011 0 0
1 40 PRO QB 32 no 100.0 100.0 1.669 1.669 0.000 3 0 no 0.000 0 0
1 40 PRO QD 9 no 100.0 100.0 0.764 0.764 0.000 11 0 no 0.007 0 0
1 40 PRO QG 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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