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 |
|
|
425606 |
2gmg   |
7074 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2gmg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 47
_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 10
_Stereo_assign_list.Total_e_low_states 0.213
_Stereo_assign_list.Total_e_high_states 2.147
_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 13 ARG QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LEU QD 4 no 80.0 99.9 1.072 1.073 0.001 9 0 no 0.089 0 0
1 20 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.047 0 0
1 21 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 GLU QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 23 GLY QA 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 TYR QB 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 PRO QB 47 no 10.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 27 PRO QD 46 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 30 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 32 ARG QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LEU QD 11 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.101 0 0
1 46 LEU QB 10 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.084 0 0
1 47 GLU QB 17 no 100.0 72.9 0.014 0.020 0.005 4 0 no 0.261 0 0
1 47 GLU QG 41 no 100.0 0.0 0.000 0.079 0.079 2 0 no 0.280 0 0
1 48 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 LEU QD 1 no 100.0 97.8 0.771 0.788 0.017 15 0 no 0.238 0 0
1 61 MET QB 9 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 MET QG 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 VAL QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LEU QD 15 no 0.0 0.0 0.000 0.021 0.021 4 0 no 0.239 0 0
1 64 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 PRO QB 45 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 67 PRO QD 24 no 70.0 100.0 0.075 0.075 0.000 3 0 no 0.000 0 0
1 70 CYS QB 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 CYS QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 GLY QA 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 PHE QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 77 PHE QB 7 no 100.0 100.0 0.001 0.001 0.000 6 0 no 0.087 0 0
1 84 PRO QD 6 no 100.0 0.0 0.000 0.016 0.016 6 0 no 0.229 0 0
1 84 PRO QG 34 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.261 0 0
1 88 PRO QD 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 LYS QE 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 LYS QG 31 no 100.0 0.0 0.000 0.054 0.054 2 0 no 0.407 0 0
1 91 LYS QG 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 TRP QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 GLU QB 5 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 97 GLU QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 PRO QB 23 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 98 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 PRO QG 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 PHE QB 22 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.047 0 0
1 101 LYS QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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