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 |
|
|
647392 |
6xwi   |
34481 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6xwi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 27
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 25.9
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 11.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.397
_Stereo_assign_list.Total_e_high_states 35.547
_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 15 yes 100.0 98.0 1.590 1.622 0.033 4 0 no 0.232 0 0
1 7 GLN QE 3 no 100.0 99.5 4.231 4.254 0.023 13 0 no 0.214 0 0
1 9 ASN QD 25 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 ASP QB 10 no 100.0 100.0 0.015 0.015 0.000 6 0 no 0.005 0 0
1 14 GLN QE 19 no 100.0 100.0 2.042 2.042 0.000 3 0 no 0.051 0 0
1 14 GLN QG 18 no 20.0 100.0 0.188 0.188 0.000 3 0 no 0.000 0 0
1 15 LEU QD 6 no 80.0 99.3 2.891 2.910 0.019 9 1 no 0.378 0 0
1 16 LEU QB 21 no 75.0 38.8 0.177 0.457 0.280 3 1 no 0.877 0 4
1 18 ILE QG 11 no 100.0 100.0 0.025 0.025 0.000 6 1 no 0.584 0 1
1 19 VAL QG 2 no 60.0 60.7 2.484 4.090 1.606 17 2 yes 1.487 8 30
1 20 ASN QB 24 no 5.0 75.9 0.000 0.000 0.000 1 0 no 0.026 0 0
1 20 ASN QD 22 yes 90.0 99.1 0.558 0.563 0.005 2 0 no 0.229 0 0
1 23 GLY QA 20 no 100.0 100.0 0.029 0.029 0.000 3 1 no 0.179 0 0
1 24 CYS QB 27 no 100.0 100.0 0.027 0.027 0.000 1 1 no 0.000 0 0
1 30 VAL QG 1 no 100.0 100.0 11.573 11.578 0.005 17 1 no 0.123 0 0
1 32 GLU QB 9 no 20.0 99.8 0.009 0.009 0.000 6 0 no 0.011 0 0
1 34 ILE QG 23 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 38 LEU QB 7 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 42 GLY QA 14 yes 100.0 100.0 0.399 0.399 0.000 4 0 no 0.000 0 0
1 47 PHE QB 4 no 100.0 100.0 2.925 2.925 0.000 10 1 no 0.022 0 0
1 48 ASP QB 13 yes 75.0 71.4 0.468 0.655 0.187 5 0 yes 1.001 1 5
1 50 ILE QG 26 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 51 LEU QB 8 yes 100.0 95.3 0.304 0.319 0.015 6 0 no 0.146 0 0
1 51 LEU QD 5 yes 100.0 100.0 2.262 2.262 0.000 9 0 no 0.000 0 0
1 53 GLY QA 17 yes 100.0 100.0 0.170 0.170 0.000 3 0 no 0.016 0 0
1 57 ILE QG 16 no 90.0 75.7 0.656 0.866 0.211 3 0 yes 1.471 2 2
1 63 TRP QB 12 no 80.0 91.4 0.128 0.140 0.012 5 0 no 0.214 0 0
stop_
save_
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