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 |
|
|
431110 |
2jpa   |
15533 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jpa
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 17
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 52.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 6.163
_Stereo_assign_list.Total_e_high_states 6.163
_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
3 24 LEU QB 17 no 100.0 0.0 0.000 0.389 0.389 2 0 yes 0.873 0 16
3 25 GLN QB 16 no 100.0 0.0 0.000 0.014 0.014 2 0 no 0.381 0 0
3 26 MET QB 15 no 100.0 0.0 0.000 0.241 0.241 2 0 no 0.973 0 6
3 27 HIS QB 14 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.074 0 0
3 28 SER QB 13 no 100.0 0.0 0.000 0.817 0.817 2 0 yes 1.166 7 18
3 54 LEU QB 12 no 100.0 0.0 0.000 0.375 0.375 2 0 yes 0.766 0 16
3 55 LYS QB 11 no 100.0 0.0 0.000 0.167 0.167 2 0 no 0.772 0 7
3 56 ARG QB 10 no 100.0 0.0 0.000 0.499 0.499 2 0 yes 1.293 3 9
3 57 HIS QB 9 no 100.0 0.0 0.000 0.063 0.063 2 0 no 0.619 0 2
3 58 GLN QB 8 no 100.0 0.0 0.000 0.777 0.777 2 0 yes 1.165 7 16
3 82 LEU QB 7 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.316 0 0
3 83 LYS QB 6 no 100.0 0.0 0.000 0.522 0.522 2 0 yes 1.358 2 13
3 85 HIS QB 5 no 100.0 0.0 0.000 0.330 0.330 2 0 yes 0.756 0 17
3 112 LEU QB 4 no 100.0 0.0 0.000 0.336 0.336 2 0 yes 0.654 0 20
3 114 ARG QB 3 no 100.0 0.0 0.000 0.161 0.161 2 0 no 0.752 0 3
3 115 HIS QB 2 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.251 0 0
3 116 HIS QB 1 no 100.0 0.0 0.000 1.450 1.450 2 0 yes 1.291 20 20
stop_
save_
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