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 |
|
|
426867 |
2hgc   |
7260 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2hgc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 50
_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 0.003
_Stereo_assign_list.Total_e_high_states 36.890
_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 6 LEU QD 17 no 95.0 100.0 3.048 3.048 0.000 5 0 no 0.022 0 0
1 10 ILE QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LEU QB 15 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.017 0 0
1 11 LEU QD 9 no 100.0 100.0 0.867 0.867 0.000 15 8 no 0.016 0 0
1 13 GLU QB 30 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.020 0 0
1 14 ILE QG 14 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.016 0 0
1 16 GLU QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLU QG 43 no 40.0 99.9 0.459 0.459 0.000 2 0 no 0.038 0 0
1 17 GLY QA 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 PRO QD 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 21 LEU QD 8 no 75.0 100.0 0.710 0.710 0.000 15 7 no 0.029 0 0
1 22 SER QB 16 no 95.0 99.3 0.047 0.048 0.000 5 0 no 0.061 0 0
1 23 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.008 0 0
1 23 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 26 ILE QG 20 no 10.0 77.6 0.000 0.000 0.000 5 3 no 0.031 0 0
1 27 GLY QA 18 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.018 0 0
1 28 VAL QG 3 no 100.0 100.0 4.610 4.610 0.000 22 9 no 0.021 0 0
1 32 GLN QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 PHE QB 47 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 35 ASP QB 50 no 95.0 100.0 0.073 0.073 0.000 1 0 no 0.000 0 0
1 37 VAL QG 1 no 100.0 100.0 8.808 8.809 0.000 22 8 no 0.006 0 0
1 38 ASN QD 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 LEU QD 7 no 100.0 100.0 2.091 2.092 0.000 15 3 no 0.031 0 0
1 41 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 41 LYS QG 19 no 70.0 100.0 0.198 0.198 0.000 5 3 no 0.015 0 0
1 43 GLU QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 45 TYR QB 11 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 48 GLY QA 10 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.009 0 0
1 49 VAL QG 6 no 100.0 100.0 2.198 2.198 0.000 17 9 no 0.023 0 0
1 50 HIS QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 56 PRO QB 32 no 5.0 100.0 0.001 0.001 0.000 3 2 no 0.000 0 0
1 56 PRO QD 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 56 PRO QG 46 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 57 HIS QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 58 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LEU QD 2 no 100.0 100.0 4.644 4.644 0.000 22 9 no 0.017 0 0
1 63 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.008 0 0
1 64 GLU QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 LEU QB 49 no 40.0 100.0 0.071 0.071 0.000 1 0 no 0.011 0 0
1 65 LEU QD 4 no 100.0 100.0 6.698 6.698 0.000 19 7 no 0.038 0 0
1 67 GLU QG 29 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.024 0 0
1 68 LYS QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 69 GLY QA 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 GLU QG 31 no 60.0 100.0 0.859 0.859 0.000 3 1 no 0.027 0 0
1 71 ASN QD 12 no 25.0 97.4 0.003 0.003 0.000 7 4 no 0.024 0 0
1 73 LEU QD 5 no 100.0 100.0 1.501 1.501 0.000 18 9 no 0.023 0 0
1 75 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 77 GLY QA 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 TRP QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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