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 |
|
|
484940 |
2jum   |
15450 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jum
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 21
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 19.0
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 100.548
_Stereo_assign_list.Total_e_high_states 129.410
_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 GLU QB 8 no 93.3 0.0 0.004 51.215 51.211 10 4 yes 4.695 56 86
1 6 CYS QB 19 no 100.0 0.0 0.000 0.355 0.355 4 0 yes 0.629 0 15
2 3 ASN QB 18 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.170 0 0
2 4 GLN QB 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 5 HIS QB 15 no 100.0 99.9 0.052 0.052 0.000 6 0 no 0.022 0 0
2 6 LEU QB 12 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 6 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
2 7 CYS QB 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.072 0 0
2 10 ASP QB 10 no 100.0 78.2 0.027 0.035 0.008 8 0 no 0.099 0 0
2 11 LEU QB 7 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
2 11 LEU QD 4 no 100.0 76.7 12.519 16.313 3.793 14 6 yes 2.246 26 30
2 12 VAL QG 2 no 100.0 98.0 0.142 0.145 0.003 16 0 no 0.208 0 0
2 13 GLU QB 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
2 15 LEU QB 11 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.094 0 0
2 15 LEU QD 1 no 100.0 26.3 16.104 61.278 45.174 22 10 yes 5.761 30 30
2 16 TYR QB 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0
2 17 LEU QB 6 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
2 17 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
2 18 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
2 19 CYS QB 21 no 100.0 100.0 0.013 0.013 0.000 2 0 no 0.000 0 0
2 21 GLU QB 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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