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 |
|
|
508346 |
2eou   |
10158 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2eou
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 33
_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 142.692
_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 13 SER QB 5 no 100.0 100.0 4.185 4.185 0.000 26 10 no 0.023 0 0
1 14 GLU QB 13 no 100.0 100.0 4.871 4.871 0.000 18 5 no 0.003 0 0
1 14 GLU QG 10 no 100.0 100.0 5.678 5.678 0.000 21 7 no 0.002 0 0
1 15 CYS QB 2 no 100.0 100.0 7.166 7.166 0.000 35 10 no 0.014 0 0
1 16 GLN QB 23 no 100.0 100.0 0.536 0.536 0.000 9 2 no 0.000 0 0
1 16 GLN QE 33 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 17 GLU QG 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 18 CYS QB 20 no 100.0 100.0 3.101 3.101 0.000 11 1 no 0.001 0 0
1 19 GLY QA 14 no 100.0 100.0 5.648 5.648 0.000 18 10 no 0.004 0 0
1 20 LYS QB 4 no 100.0 100.0 2.625 2.625 0.000 26 10 no 0.000 0 0
1 20 LYS QD 26 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.001 0 0
1 20 LYS QE 25 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.001 0 0
1 20 LYS QG 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 ILE QG 11 no 100.0 100.0 3.194 3.194 0.000 20 6 no 0.002 0 0
1 22 PHE QB 3 no 100.0 100.0 6.605 6.605 0.000 30 15 no 0.020 0 0
1 24 HIS QB 28 no 100.0 100.0 1.906 1.906 0.000 6 1 no 0.008 0 0
1 25 SER QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LEU QB 12 no 100.0 100.0 3.725 3.725 0.000 19 9 no 0.000 0 0
1 27 LEU QD 7 no 100.0 100.0 28.742 28.742 0.000 24 9 no 0.014 0 0
1 28 LEU QB 6 no 100.0 100.0 6.765 6.765 0.000 25 12 no 0.001 0 0
1 28 LEU QD 1 no 100.0 100.0 35.699 35.699 0.000 49 21 no 0.005 0 0
1 29 ILE QG 18 no 100.0 100.0 1.863 1.863 0.000 14 1 no 0.003 0 0
1 30 GLU QG 21 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.004 0 0
1 31 HIS QB 9 no 100.0 100.0 3.952 3.952 0.000 22 5 no 0.000 0 0
1 32 GLN QB 8 no 100.0 100.0 2.887 2.887 0.000 22 5 no 0.005 0 0
1 32 GLN QE 17 no 100.0 100.0 1.454 1.454 0.000 16 8 no 0.002 0 0
1 32 GLN QG 15 no 100.0 100.0 1.730 1.730 0.000 17 5 no 0.000 0 0
1 34 LEU QB 22 no 100.0 100.0 2.391 2.391 0.000 10 4 no 0.001 0 0
1 34 LEU QD 19 no 100.0 100.0 5.189 5.189 0.000 13 5 no 0.002 0 0
1 35 HIS QB 16 no 100.0 100.0 2.779 2.779 0.000 16 1 no 0.000 0 0
1 37 GLY QA 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLY QA 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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