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 |
|
|
535260 |
2lmz   |
18141 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lmz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 41
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.192
_Stereo_assign_list.Total_e_high_states 19.821
_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 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 2 PRO QB 22 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 2 PRO QD 7 no 25.0 83.9 0.009 0.011 0.002 13 7 no 0.109 0 0
1 2 PRO QG 26 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 3 TYR QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 5 GLY QA 31 no 100.0 100.0 2.000 2.000 0.000 6 2 no 0.063 0 0
1 6 GLN QB 12 no 5.0 97.9 0.001 0.001 0.000 12 4 no 0.021 0 0
1 6 GLN QE 41 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 6 GLN QG 18 no 15.0 100.0 0.003 0.003 0.000 9 5 no 0.000 0 0
1 8 GLY QA 11 no 100.0 99.8 0.300 0.300 0.000 12 4 no 0.055 0 0
1 10 GLU QG 4 no 85.0 99.9 0.469 0.469 0.001 15 2 no 0.063 0 0
1 11 CYS QB 32 no 60.0 100.0 0.229 0.229 0.000 5 0 no 0.000 0 0
1 12 TYR QB 9 no 100.0 67.1 0.011 0.016 0.005 12 2 no 0.197 0 0
1 14 TRP QB 15 no 100.0 100.0 0.000 0.000 0.000 10 0 no 0.010 0 0
1 17 LYS QG 36 no 60.0 99.7 0.385 0.387 0.001 4 0 no 0.078 0 0
1 18 GLN QB 13 no 15.0 100.0 0.102 0.102 0.000 11 4 no 0.000 0 0
1 18 GLN QE 38 no 70.0 100.0 0.261 0.262 0.000 3 0 no 0.032 0 0
1 18 GLN QG 17 no 95.0 96.3 0.164 0.170 0.006 9 4 no 0.196 0 0
1 19 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 LEU QD 2 no 100.0 100.0 3.946 3.947 0.001 18 2 no 0.140 0 0
1 22 LYS QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 ASP QB 28 no 20.0 100.0 0.003 0.003 0.000 6 0 no 0.005 0 0
1 24 TRP QB 8 no 100.0 100.0 0.000 0.000 0.000 12 0 no 0.026 0 0
1 25 CYS QB 3 no 90.0 89.4 0.609 0.681 0.072 15 0 no 0.975 0 2
1 26 CYS QB 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 27 ASP QB 23 no 60.0 100.0 0.854 0.854 0.000 7 0 no 0.033 0 0
1 28 PHE QB 14 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 29 VAL QG 1 no 100.0 99.7 8.147 8.176 0.028 32 10 no 0.350 0 0
1 30 LYS QD 33 no 90.0 99.9 0.948 0.948 0.001 5 2 no 0.056 0 0
1 30 LYS QE 39 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 31 ASP QB 16 no 15.0 99.9 0.184 0.184 0.000 9 0 no 0.049 0 0
1 32 ILE QG 5 no 25.0 43.5 0.055 0.127 0.072 14 1 yes 1.197 1 1
1 33 ARG QB 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 34 MET QG 6 no 35.0 99.9 0.306 0.306 0.000 13 1 no 0.041 0 0
1 35 ASN QD 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 PRO QD 21 no 100.0 44.3 0.000 0.000 0.000 8 4 no 0.031 0 0
1 40 LYS QD 24 no 35.0 99.4 0.032 0.032 0.000 7 4 no 0.040 0 0
1 40 LYS QE 25 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 40 LYS QG 10 no 85.0 99.8 0.613 0.614 0.001 12 3 no 0.095 0 0
1 41 CYS QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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