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 |
|
|
584611 |
2mwd   |
25313 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mwd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 34
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.9
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.9
_Stereo_assign_list.Model_count 17
_Stereo_assign_list.Total_e_low_states 1.469
_Stereo_assign_list.Total_e_high_states 3.045
_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 1 SER QB 15 no 17.6 93.2 0.000 0.000 0.000 4 0 no 0.014 0 0
1 2 GLU QB 14 no 5.9 97.2 0.000 0.000 0.000 4 0 no 0.010 0 0
1 2 GLU QG 21 no 29.4 100.0 0.213 0.213 0.000 3 0 no 0.003 0 0
1 3 TRP QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLU QB 4 no 5.9 100.0 0.001 0.001 0.000 6 0 no 0.000 0 0
1 5 GLU QG 20 no 17.6 99.9 0.021 0.021 0.000 3 0 no 0.012 0 0
1 6 ARG QB 11 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 7 LYS QB 19 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 7 LYS QD 34 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 LYS QG 30 no 17.6 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 10 ASP QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLY QA 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LYS QB 2 no 35.3 93.4 0.000 0.000 0.000 8 0 no 0.006 0 0
1 12 LYS QG 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 TYR QB 1 no 100.0 100.0 0.000 0.000 0.000 8 0 no 0.007 0 0
1 15 TYR QB 10 no 23.5 99.7 0.002 0.002 0.000 5 0 no 0.008 0 0
1 16 TYR QB 9 yes 88.2 30.2 0.636 2.104 1.469 5 0 yes 2.395 8 17
1 17 ASN QB 8 no 100.0 100.0 0.185 0.185 0.000 5 0 no 0.000 0 0
1 17 ASN QD 18 no 29.4 99.9 0.010 0.010 0.000 3 0 no 0.012 0 0
1 18 ASN QB 17 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 19 ARG QB 27 no 35.3 100.0 0.008 0.008 0.000 2 0 no 0.007 0 0
1 19 ARG QG 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 22 GLU QB 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 GLU QG 16 no 11.8 97.8 0.002 0.002 0.000 3 0 no 0.012 0 0
1 23 SER QB 6 no 58.8 100.0 0.409 0.409 0.000 5 0 no 0.014 0 0
1 25 TRP QB 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLU QB 33 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 26 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 27 LYS QG 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 PRO QB 5 no 35.3 100.0 0.054 0.054 0.000 5 0 no 0.001 0 0
1 28 PRO QD 12 no 82.4 99.8 0.032 0.032 0.000 4 0 no 0.016 0 0
1 28 PRO QG 3 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
stop_
save_
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