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 |
|
|
581547 |
2ru8   |
11549 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ru8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 49
_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 8.606
_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 1 MET QB 36 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 4 MET QB 17 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.029 0 0
1 6 PRO QD 49 no 30.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 TRP QB 48 no 100.0 100.0 0.004 0.004 0.000 1 0 no 0.080 0 0
1 9 GLN QB 37 no 95.0 75.0 0.000 0.000 0.000 2 1 no 0.003 0 0
1 10 PRO QB 47 no 80.0 62.0 0.000 0.000 0.000 1 0 no 0.013 0 0
1 10 PRO QD 18 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 11 ASP QB 34 no 95.0 98.1 0.000 0.000 0.000 2 0 no 0.039 0 0
1 14 PHE QB 33 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ILE QG 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 16 ARG QB 16 no 100.0 100.0 0.339 0.339 0.000 3 0 no 0.000 0 0
1 16 ARG QG 46 no 70.0 67.9 0.000 0.000 0.000 1 0 no 0.009 0 0
1 17 LEU QB 7 no 100.0 100.0 0.355 0.355 0.000 8 2 no 0.004 0 0
1 17 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.002 0 0
1 20 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 TRP QB 12 no 100.0 100.0 2.579 2.579 0.000 4 0 no 0.000 0 0
1 23 VAL QG 3 no 100.0 100.0 1.097 1.097 0.000 13 0 no 0.005 0 0
1 25 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 28 PRO QD 45 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 GLU QB 44 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 GLU QG 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LEU QB 8 no 100.0 100.0 2.602 2.602 0.000 6 0 no 0.000 0 0
1 34 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 37 PHE QB 43 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 38 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 TYR QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 TRP QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLN QE 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLU QB 10 no 95.0 92.9 0.000 0.000 0.000 4 0 no 0.005 0 0
1 47 VAL QG 1 no 100.0 100.0 0.526 0.526 0.000 14 0 no 0.020 0 0
1 48 PHE QB 42 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 49 HIS QB 9 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 50 HIS QB 41 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 51 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 53 TRP QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLN QE 4 no 100.0 100.0 1.103 1.103 0.000 11 2 no 0.007 0 0
1 55 GLN QB 40 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 55 GLN QG 39 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 57 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 61 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ILE QG 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 86 ILE QG 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
stop_
save_
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