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 |
|
|
528996 |
2ldj   |
17669 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ldj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 23
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 39.1
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 39.1
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 28.143
_Stereo_assign_list.Total_e_high_states 63.442
_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 ASN QB 8 yes 100.0 100.0 0.777 0.777 0.000 17 5 no 0.000 0 0
1 1 ASN QD 19 no 100.0 0.0 0.000 0.000 0.000 9 6 no 0.000 0 0
1 2 LEU QB 7 no 100.0 0.0 0.000 0.000 0.000 19 16 no 0.000 0 0
1 4 ILE QG 9 yes 100.0 99.0 0.360 0.363 0.004 17 10 no 0.004 0 0
1 5 GLN QE 13 yes 100.0 69.5 0.873 1.256 0.383 14 6 yes 0.516 0 1
1 5 GLN QG 5 yes 100.0 11.3 1.135 10.022 8.887 21 10 yes 2.492 3 3
1 6 TRP QB 6 no 100.0 0.0 0.000 0.000 0.000 19 8 no 0.000 0 0
1 7 LEU QB 4 no 100.0 93.0 3.965 4.266 0.301 22 9 no 0.004 0 0
1 8 LYS QG 16 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 9 ASP QB 15 yes 100.0 70.8 2.738 3.868 1.130 11 4 yes 0.577 0 1
1 11 GLY QA 18 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0
1 12 PRO QB 21 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 12 PRO QD 1 no 100.0 9.4 0.095 1.008 0.913 29 15 yes 0.550 0 1
1 12 PRO QG 14 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 13 SER QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 14 SER QB 11 yes 100.0 30.3 2.775 9.156 6.381 16 10 yes 1.232 1 3
1 17 PRO QB 20 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 17 PRO QD 17 no 100.0 2.6 0.073 2.749 2.677 11 7 yes 1.125 1 2
1 17 PRO QG 23 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 18 PRO QB 10 no 100.0 76.6 0.000 0.000 0.000 16 10 no 0.004 0 0
1 19 PRO QB 12 yes 100.0 78.8 5.249 6.661 1.412 15 7 yes 1.188 1 1
1 19 PRO QD 2 yes 100.0 63.5 7.967 12.541 4.574 26 14 yes 1.822 1 2
1 19 PRO QG 3 yes 100.0 86.2 9.294 10.777 1.483 23 15 yes 1.217 1 1
stop_
save_
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