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 |
|
|
399980 |
1ujl   |
5922 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ujl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 43
_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 0.062
_Stereo_assign_list.Total_e_high_states 69.518
_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 2 ILE QG 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 4 ASN QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 5 MET QB 22 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.113 0 0
1 5 MET QG 28 no 95.0 100.0 0.663 0.663 0.000 3 0 no 0.026 0 0
1 6 GLU QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 7 GLN QB 42 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.069 0 0
1 8 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 8 PRO QG 40 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.076 0 0
1 9 HIS QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 10 MET QG 27 no 95.0 99.7 0.698 0.700 0.002 3 0 no 0.128 0 0
1 13 ARG QD 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 15 GLY QA 1 no 10.0 0.0 0.000 0.008 0.008 12 4 no 0.073 0 0
1 16 TRP QB 3 no 100.0 99.8 0.079 0.079 0.000 11 4 no 0.023 0 0
1 17 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 18 HIS QB 10 no 100.0 0.0 0.000 0.029 0.029 8 4 no 0.139 0 0
1 19 ASN QB 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 19 ASN QD 16 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.024 0 0
1 21 GLY QA 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 23 GLN QB 12 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.053 0 0
1 24 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0
1 25 GLY QA 37 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.082 0 0
1 26 LYS QB 9 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.120 0 0
1 26 LYS QG 26 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 27 PRO QD 2 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.056 0 0
1 28 TYR QD 7 no 100.0 100.0 9.516 9.516 0.000 8 0 no 0.047 0 0
1 28 TYR QE 36 no 95.0 100.0 5.109 5.109 0.000 2 0 no 0.049 0 0
1 29 ASN QB 35 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.133 0 0
1 30 SER QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 32 GLY QA 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 33 LEU QB 17 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.164 0 0
1 33 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 PRO QD 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 PRO QG 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 SER QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 ILE QG 15 no 100.0 0.0 0.000 0.004 0.004 6 2 no 0.238 0 0
1 39 LYS QB 4 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.106 0 0
1 39 LYS QE 25 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 39 LYS QG 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LYS QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 41 LYS QG 8 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 42 TYR QB 24 no 100.0 100.0 0.343 0.343 0.000 4 3 no 0.000 0 0
1 42 TYR QD 5 no 100.0 100.0 41.877 41.877 0.000 9 3 no 0.010 0 0
1 42 TYR QE 6 no 100.0 100.0 11.171 11.173 0.001 9 4 no 0.047 0 0
stop_
save_
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