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 |
|
|
400571 |
1uzc   |
5537 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1uzc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 27
_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 23
_Stereo_assign_list.Total_e_low_states 0.031
_Stereo_assign_list.Total_e_high_states 10.242
_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 18 LYS QB 14 no 100.0 99.5 0.237 0.238 0.001 19 2 no 0.047 0 0
1 21 PHE QB 8 no 100.0 0.0 0.000 0.000 0.000 22 3 no 0.000 0 0
1 24 LEU QB 5 no 100.0 100.0 1.837 1.837 0.001 25 4 no 0.086 0 0
1 24 LEU QD 4 no 100.0 99.4 1.595 1.605 0.010 49 16 no 0.133 0 0
1 25 LEU QB 9 no 100.0 99.9 0.758 0.759 0.001 21 6 no 0.050 0 0
1 25 LEU QD 3 no 100.0 98.8 0.661 0.669 0.008 53 16 no 0.108 0 0
1 28 LYS QB 12 no 100.0 100.0 0.001 0.001 0.000 20 5 no 0.072 0 0
1 30 VAL QG 2 no 100.0 100.0 2.053 2.053 0.000 54 13 no 0.033 0 0
1 31 PRO QD 19 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 33 ASN QB 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 36 TRP QB 23 no 100.0 100.0 0.519 0.519 0.000 10 0 no 0.000 0 0
1 38 GLN QB 22 no 100.0 0.0 0.000 0.000 0.000 15 0 no 0.025 0 0
1 40 MET QB 13 no 100.0 100.0 0.162 0.162 0.000 19 0 no 0.009 0 0
1 42 MET QB 11 no 100.0 100.0 0.003 0.003 0.000 20 4 no 0.000 0 0
1 43 ILE QG 7 no 100.0 0.0 0.000 0.000 0.000 23 0 no 0.007 0 0
1 46 ASP QB 15 no 78.3 54.4 0.008 0.015 0.007 19 8 no 0.133 0 0
1 47 PRO QB 27 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.028 0 0
1 47 PRO QD 24 no 100.0 100.0 0.001 0.001 0.000 10 4 no 0.061 0 0
1 47 PRO QG 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 48 ARG QB 6 no 60.9 99.5 0.072 0.072 0.000 24 4 no 0.056 0 0
1 49 TYR QB 16 no 100.0 0.0 0.000 0.000 0.000 17 2 no 0.000 0 0
1 52 LEU QD 1 no 100.0 99.9 2.100 2.101 0.002 56 5 no 0.089 0 0
1 59 LYS QB 21 no 100.0 99.0 0.026 0.026 0.000 15 0 no 0.029 0 0
1 62 PHE QB 10 no 100.0 100.0 0.000 0.000 0.000 20 4 no 0.024 0 0
1 65 TYR QB 17 no 100.0 100.0 0.158 0.158 0.000 17 4 no 0.000 0 0
1 66 LYS QB 18 no 4.3 64.9 0.001 0.002 0.001 16 0 no 0.033 0 0
1 67 VAL QG 20 no 100.0 100.0 0.019 0.019 0.000 15 0 no 0.000 0 0
stop_
save_
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