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 |
|
|
494519 |
2l53   |
17264 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l53
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 146
_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 0.000
_Stereo_assign_list.Total_e_high_states 4.759
_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 3 GLN QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 LEU QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 6 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 7 GLU QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLU QG 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 GLN QB 9 no 55.0 100.0 0.039 0.039 0.000 15 0 no 0.000 0 0
1 8 GLN QE 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 GLN QG 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 PHE QB 10 no 100.0 100.0 0.679 0.679 0.000 15 2 no 0.000 0 0
1 13 LYS QB 19 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0
1 13 LYS QD 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 PHE QB 14 no 85.0 100.0 0.056 0.056 0.000 14 0 no 0.000 0 0
1 18 LEU QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 LEU QD 8 no 95.0 100.0 0.046 0.046 0.000 15 0 no 0.000 0 0
1 19 PHE QB 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 ASP QB 7 no 100.0 100.0 0.715 0.715 0.000 16 0 no 0.000 0 0
1 22 ASP QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ASP QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 GLY QA 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ILE QG 25 no 100.0 100.0 0.325 0.325 0.000 11 1 no 0.000 0 0
1 31 GLU QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LEU QB 22 no 100.0 100.0 0.292 0.292 0.000 12 3 no 0.000 0 0
1 32 LEU QD 107 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 33 GLY QA 108 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 35 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.000 0 0
1 36 MET QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 MET QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.000 0 0
1 41 GLN QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 GLN QE 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 GLN QG 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 42 ASN QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 PRO QD 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 47 GLU QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 LEU QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 50 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 MET QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 MET QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 ILE QG 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ASN QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 ASN QD 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 56 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 58 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 ASN QD 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLY QA 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ILE QG 71 no 40.0 100.0 0.015 0.015 0.000 5 0 no 0.000 0 0
1 64 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 65 PHE QB 33 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 66 PRO QB 146 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 66 PRO QD 17 no 95.0 100.0 0.681 0.681 0.000 14 6 no 0.000 0 0
1 66 PRO QG 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 GLU QB 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 67 GLU QG 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 PHE QB 21 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 69 LEU QB 12 no 35.0 100.0 0.003 0.003 0.000 15 4 no 0.000 0 0
1 69 LEU QD 2 no 20.0 100.0 0.005 0.005 0.000 23 6 no 0.000 0 0
1 71 MET QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 MET QG 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 MET QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 MET QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 74 ARG QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LYS QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 LYS QE 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 MET QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 MET QG 28 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 78 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 SER QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 GLU QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 85 ILE QG 40 no 75.0 100.0 0.151 0.151 0.000 8 0 no 0.000 0 0
1 86 ARG QD 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 ARG QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 PHE QB 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 91 VAL QG 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 92 PHE QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 94 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 ASN QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 GLY QA 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 TYR QB 68 no 100.0 100.0 0.163 0.163 0.000 6 1 no 0.000 0 0
1 100 ILE QG 11 no 100.0 100.0 0.076 0.076 0.000 15 3 no 0.000 0 0
1 101 SER QB 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 104 GLU QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 107 HIS QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 108 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 20 0 no 0.000 0 0
1 109 MET QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 MET QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 111 ASN QB 69 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 111 ASN QD 23 no 70.0 100.0 0.315 0.315 0.000 12 4 no 0.000 0 0
1 112 LEU QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 115 LYS QD 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 115 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 116 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 118 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 120 GLU QB 31 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 120 GLU QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 VAL QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 122 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 123 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 125 ILE QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 126 ARG QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 126 ARG QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 127 GLU QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 129 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 130 ILE QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 VAL QG 1 no 100.0 100.0 0.152 0.152 0.000 31 4 no 0.000 0 0
1 137 ASN QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 137 ASN QD 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 139 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 139 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 140 GLU QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 141 PHE QB 43 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 142 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 143 GLN QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 143 GLN QE 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 144 MET QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 144 MET QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 145 MET QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 148 LYS QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 4 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 5 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 7 VAL QG 24 no 10.0 100.0 0.002 0.002 0.000 11 0 no 0.000 0 0
2 10 MET QG 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.055 0 0
2 11 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 12 ILE QG 32 no 100.0 100.0 0.623 0.623 0.000 9 0 no 0.000 0 0
2 13 GLN QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 13 GLN QG 70 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 16 PHE QB 35 no 20.0 100.0 0.001 0.001 0.000 8 0 no 0.000 0 0
2 17 ARG QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 19 HIS QB 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 20 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 20 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
2 22 GLN QE 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 22 GLN QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 25 LEU QB 45 no 100.0 100.0 0.420 0.420 0.000 7 2 no 0.000 0 0
2 25 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.000 0 0
stop_
save_
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