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 |
|
|
393055 |
1q9p   |
5967 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1q9p
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 42
_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 0.021
_Stereo_assign_list.Total_e_high_states 8.913
_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 5 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 LEU QD 14 no 60.0 100.0 0.587 0.587 0.000 6 0 no 0.000 0 0
1 10 LEU QD 13 no 45.0 99.8 0.107 0.108 0.000 6 0 no 0.057 0 0
1 11 VAL QG 10 no 40.0 99.7 0.055 0.056 0.000 8 0 no 0.062 0 0
1 14 LYS QD 37 no 65.0 6.0 0.000 0.005 0.004 2 0 no 0.124 0 0
1 16 GLY QA 12 no 100.0 100.0 0.000 0.000 0.000 7 1 no 0.020 0 0
1 17 GLY QA 27 no 100.0 0.0 0.000 0.003 0.003 4 2 no 0.125 0 0
1 19 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 19 LEU QD 5 no 45.0 98.2 0.153 0.155 0.003 14 4 no 0.125 0 0
1 20 LYS QB 15 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 23 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 23 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 30 ASP QB 11 no 50.0 100.0 0.366 0.366 0.000 7 1 no 0.023 0 0
1 32 VAL QG 8 no 80.0 68.6 0.000 0.000 0.000 11 1 no 0.054 0 0
1 36 MET QB 17 no 100.0 100.0 0.000 0.000 0.000 5 1 no 0.066 0 0
1 38 LEU QD 1 no 80.0 99.9 1.404 1.405 0.001 17 5 no 0.089 0 0
1 40 GLY QA 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 ARG QG 31 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 42 TRP QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLY QA 34 no 75.0 100.0 0.235 0.235 0.000 2 0 no 0.006 0 0
1 55 LYS QB 21 no 65.0 100.0 0.353 0.353 0.000 4 0 no 0.000 0 0
1 55 LYS QD 40 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 56 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 58 GLN QB 25 no 100.0 100.0 0.000 0.000 0.000 4 1 no 0.007 0 0
1 60 ASP QB 30 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.060 0 0
1 68 GLY QA 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 HIS QB 29 no 15.0 100.0 0.043 0.043 0.000 3 0 no 0.014 0 0
1 73 GLY QA 16 no 100.0 100.0 0.000 0.000 0.000 5 1 no 0.022 0 0
1 75 VAL QG 6 no 65.0 99.9 0.455 0.455 0.000 13 3 no 0.061 0 0
1 76 LEU QB 39 no 75.0 100.0 0.348 0.348 0.000 2 1 no 0.000 0 0
1 76 LEU QD 7 no 85.0 99.9 0.649 0.649 0.001 12 2 no 0.094 0 0
1 77 VAL QG 3 no 75.0 99.9 0.433 0.433 0.000 14 1 no 0.057 0 0
1 78 GLY QA 18 no 95.0 36.2 0.003 0.008 0.005 5 2 no 0.159 0 0
1 82 VAL QG 20 no 100.0 100.0 0.001 0.001 0.000 4 0 no 0.096 0 0
1 86 GLY QA 19 no 5.0 100.0 0.002 0.002 0.000 4 0 no 0.000 0 0
1 89 LEU QB 24 no 75.0 98.6 0.032 0.032 0.000 4 1 no 0.068 0 0
1 89 LEU QD 4 no 55.0 99.8 0.719 0.720 0.002 14 3 no 0.069 0 0
1 90 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 90 LEU QD 2 no 60.0 99.9 2.945 2.947 0.002 15 1 no 0.091 0 0
1 94 GLY QA 28 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
stop_
save_
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