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 |
|
|
524835 |
2l4x   |
17282 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l4x
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 80
_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 0.014
_Stereo_assign_list.Total_e_high_states 0.474
_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 15 ARG QD 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 VAL QG 51 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 18 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 20 PHE QB 66 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 24 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 25 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 26 ASN QB 7 no 100.0 0.0 0.000 0.000 0.000 20 12 no 0.038 0 0
1 26 ASN QD 8 no 100.0 0.0 0.000 0.000 0.000 20 16 no 0.039 0 0
1 27 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 24 16 no 0.000 0 0
1 28 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 30 GLY QA 17 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.025 0 0
1 31 MET QB 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.001 0 0
1 32 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 26 12 no 0.000 0 0
1 33 GLY QA 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.027 0 0
1 35 PRO QB 68 no 100.0 100.0 0.460 0.460 0.000 3 0 no 0.000 0 0
1 35 PRO QD 64 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 41 MET QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LYS QE 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 45 ILE QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.017 0 0
1 46 LYS QD 22 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.039 0 0
1 46 LYS QE 12 no 100.0 0.0 0.000 0.000 0.000 14 12 no 0.008 0 0
1 46 LYS QG 28 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 47 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 48 ASN QB 63 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 48 ASN QD 5 no 100.0 0.0 0.000 0.002 0.002 20 4 no 0.201 0 0
1 50 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLY QA 27 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.016 0 0
1 52 ILE QG 37 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.201 0 0
1 54 GLU QB 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 55 ASP QB 21 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 57 ARG QB 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 57 ARG QD 56 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 58 PHE QB 26 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.017 0 0
1 72 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 26 16 no 0.000 0 0
1 73 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 75 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 TRP QB 11 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.005 0 0
1 77 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 78 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 78 LYS QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 GLY QA 48 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 80 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.067 0 0
1 80 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 SER QB 25 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 82 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 82 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 24 16 no 0.000 0 0
1 83 ASP QB 16 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 84 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 GLN QB 15 no 100.0 0.0 0.000 0.005 0.005 12 4 no 0.234 0 0
1 86 GLN QE 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 89 LYS QB 19 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.020 0 0
1 89 LYS QE 62 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 89 LYS QG 14 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.019 0 0
1 90 ASN QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 90 ASN QD 18 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 92 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 93 ILE QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 96 GLU QB 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 96 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 97 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 109 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0
1 112 ASP QB 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 115 LYS QE 13 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 115 LYS QG 61 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.121 0 0
1 121 TYR QB 31 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 122 LYS QE 30 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.159 0 0
1 124 LYS QE 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 124 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.054 0 0
1 125 ARG QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.070 0 0
1 126 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 128 LYS QB 52 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.071 0 0
stop_
save_
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