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 |
|
|
566486 |
2m9m   |
19302 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m9m
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 104
_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 0.009
_Stereo_assign_list.Total_e_high_states 2.138
_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 PRO QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 10 GLY QA 103 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.086 0 0
1 11 PRO QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 VAL QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.065 0 0
1 15 PRO QB 100 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.073 0 0
1 17 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 HIS QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 ILE QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 ASN QB 11 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0
1 23 GLU QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 GLU QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 25 TRP QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 26 ARG QB 71 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.106 0 0
1 27 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 GLN QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 LEU QB 68 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.083 0 0
1 30 LEU QD 1 no 100.0 99.9 2.129 2.130 0.001 19 0 no 0.044 0 0
1 32 GLN QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 33 GLU QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 MET QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 MET QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 36 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 LYS QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 LYS QB 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 LYS QD 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.009 0 0
1 41 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 LEU QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 PRO QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 49 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 PHE QB 3 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 51 TYR QB 10 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 52 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 53 SER QB 23 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.053 0 0
1 55 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0
1 55 ARG QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ARG QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 CYS QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 CYS QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 ILE QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 TYR QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 VAL QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 65 ASP QB 9 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 66 LEU QB 21 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.043 0 0
1 66 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.029 0 0
1 67 VAL QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 GLY QA 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 GLY QA 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 TYR QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 73 ARG QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LYS QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 ARG QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 LEU QD 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 78 ARG QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 VAL QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 ARG QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 ASN QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 SER QB 6 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 86 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 87 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 VAL QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 GLU QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 93 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 96 MET QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 MET QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 98 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 99 GLN QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 GLN QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 TYR QB 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 101 PHE QB 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 104 LEU QB 5 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 104 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 GLN QB 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 107 PHE QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 109 VAL QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 111 ASP QB 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 112 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 113 GLY QA 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 114 MET QB 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 114 MET QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 115 VAL QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 116 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 117 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.016 0 0
1 121 SER QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 GLN QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 127 CYS QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 128 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 LEU QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 ILE QG 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 131 GLN QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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