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 |
|
|
426759 |
2hfq   |
7266 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2hfq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 65
_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 0.016
_Stereo_assign_list.Total_e_high_states 51.413
_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 23 MET QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 25 ILE QG 13 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.026 0 0
1 26 HIS QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 VAL QG 4 no 100.0 100.0 8.111 8.111 0.000 28 2 no 0.030 0 0
1 28 TYR QB 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 29 ASP QB 62 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.094 0 0
1 31 TYR QB 64 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.016 0 0
1 32 VAL QG 6 no 100.0 100.0 7.715 7.715 0.000 25 6 no 0.028 0 0
1 35 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 35 LYS QG 28 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.038 0 0
1 39 VAL QG 7 no 100.0 100.0 7.005 7.005 0.000 20 2 no 0.033 0 0
1 40 MET QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 42 PHE QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 44 VAL QG 3 no 100.0 100.0 9.678 9.678 0.000 33 4 no 0.034 0 0
1 45 PHE QB 24 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.011 0 0
1 47 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 48 VAL QG 8 no 95.0 100.0 3.108 3.108 0.000 11 0 no 0.014 0 0
1 50 ASP QB 27 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.044 0 0
1 51 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 LYS QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 LYS QB 26 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.044 0 0
1 55 ILE QG 25 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.023 0 0
1 56 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 PHE QB 23 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.006 0 0
1 59 LYS QD 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LYS QG 11 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.078 0 0
1 60 GLN QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 GLN QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 TRP QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 62 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 LEU QD 5 no 100.0 100.0 3.038 3.038 0.000 26 5 no 0.022 0 0
1 65 ILE QG 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 67 GLU QB 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 67 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.014 0 0
1 69 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 72 VAL QG 2 no 100.0 100.0 10.166 10.166 0.000 34 11 no 0.048 0 0
1 75 GLU QB 32 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.083 0 0
1 75 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 GLU QB 10 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.028 0 0
1 76 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 CYS QB 12 no 0.0 0.0 0.000 0.000 0.000 10 6 no 0.027 0 0
1 81 HIS QB 52 no 0.0 0.0 0.000 0.004 0.004 2 0 no 0.171 0 0
1 82 SER QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 83 GLU QG 22 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.002 0 0
1 84 LYS QG 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 86 PRO QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 PRO QD 14 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 87 ASP QB 48 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.069 0 0
1 88 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.061 0 0
1 89 VAL QG 1 no 100.0 99.9 2.578 2.579 0.001 37 8 no 0.083 0 0
1 90 ILE QG 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
1 93 ILE QG 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 94 LYS QG 30 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.089 0 0
1 95 GLN QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 ASN QD 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.038 0 0
1 98 TYR QB 41 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 99 PHE QB 9 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.022 0 0
1 101 TYR QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 LYS QD 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 102 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 MET QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 105 GLY QA 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
stop_
save_
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