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 |
|
|
378521 |
1heh   |
4900 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1heh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 23
_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 1
_Stereo_assign_list.Total_e_low_states 0.061
_Stereo_assign_list.Total_e_high_states 50.619
_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 2 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 VAL QG 5 no 100.0 99.9 1.326 1.328 0.002 12 2 no 0.042 0 0
1 12 GLU QB 17 no 100.0 100.0 0.442 0.442 0.000 4 0 no 0.000 0 0
1 14 TRP QB 14 no 100.0 100.0 0.617 0.617 0.000 6 0 no 0.000 0 0
1 19 ASN QB 6 no 100.0 100.0 4.328 4.329 0.001 9 1 no 0.034 0 0
1 20 VAL QG 2 no 100.0 100.0 16.243 16.246 0.003 21 0 no 0.047 0 0
1 22 TYR QB 11 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 23 SER QB 19 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 24 VAL QG 1 no 100.0 99.9 10.051 10.065 0.015 24 0 no 0.091 0 0
1 34 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 36 LEU QB 13 no 100.0 100.0 0.045 0.045 0.000 6 0 no 0.212 0 0
1 37 ASN QB 12 no 100.0 100.0 0.052 0.052 0.000 6 0 no 0.002 0 0
1 40 GLN QB 16 no 100.0 100.0 0.741 0.741 0.000 4 0 no 0.000 0 0
1 40 GLN QG 22 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 42 VAL QG 3 no 100.0 100.0 10.187 10.187 0.000 19 3 no 0.000 0 0
1 43 GLN QB 8 no 100.0 100.0 0.237 0.237 0.000 8 0 no 0.000 0 0
1 46 TRP QB 10 no 100.0 100.0 0.315 0.315 0.000 7 0 no 0.000 0 0
1 57 VAL QG 4 no 100.0 99.3 4.286 4.317 0.030 15 3 no 0.174 0 0
1 66 ASN QB 21 no 100.0 100.0 0.547 0.547 0.000 1 0 no 0.000 0 0
1 72 PHE QB 7 no 100.0 100.0 0.463 0.463 0.000 8 0 no 0.007 0 0
1 73 TYR QB 15 no 100.0 100.0 0.381 0.381 0.000 5 0 no 0.000 0 0
1 75 ASN QB 20 no 100.0 100.0 0.086 0.086 0.000 2 0 no 0.000 0 0
1 85 CYS QB 9 no 100.0 95.6 0.211 0.221 0.010 8 1 no 0.099 0 0
stop_
save_
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