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 |
|
|
416354 |
2dj1   |
11101 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2dj1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 141
_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 0.021
_Stereo_assign_list.Total_e_high_states 481.507
_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 10 ASP QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 LEU QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 11 LEU QD 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 12 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 13 VAL QG 6 no 100.0 100.0 31.159 31.159 0.000 41 12 no 0.007 0 0
1 14 LYS QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 GLU QB 40 no 100.0 100.0 3.887 3.887 0.000 13 1 no 0.031 0 0
1 16 GLU QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 16 GLU QG 94 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.232 0 0
1 17 ASN QB 123 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 17 ASN QD 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 18 GLY QA 65 no 100.0 100.0 2.090 2.090 0.000 9 2 no 0.005 0 0
1 19 VAL QG 3 no 100.0 100.0 43.748 43.749 0.000 46 14 no 0.036 0 0
1 21 VAL QG 11 no 100.0 100.0 16.290 16.290 0.000 29 6 no 0.042 0 0
1 22 LEU QB 18 no 100.0 100.0 2.637 2.637 0.000 21 9 no 0.000 0 0
1 22 LEU QD 4 no 100.0 100.0 24.008 24.008 0.000 46 15 no 0.013 0 0
1 23 ASN QB 70 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 23 ASN QD 30 no 100.0 100.0 2.213 2.213 0.000 15 5 no 0.020 0 0
1 26 ASN QB 122 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 26 ASN QD 19 no 100.0 100.0 1.265 1.265 0.000 21 10 no 0.004 0 0
1 27 PHE QB 28 no 100.0 100.0 1.948 1.948 0.000 16 5 no 0.000 0 0
1 29 ASN QD 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 PHE QB 32 no 100.0 100.0 1.399 1.399 0.000 15 8 no 0.000 0 0
1 31 VAL QG 9 no 100.0 100.0 15.964 15.964 0.000 39 10 no 0.028 0 0
1 33 ASP QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 34 LYS QD 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LYS QE 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 34 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 37 VAL QG 57 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 38 LEU QB 31 no 100.0 100.0 0.746 0.746 0.000 15 7 no 0.000 0 0
1 38 LEU QD 14 no 100.0 100.0 21.109 21.109 0.000 28 8 no 0.008 0 0
1 39 LEU QB 42 no 100.0 100.0 1.270 1.270 0.000 13 4 no 0.000 0 0
1 39 LEU QD 12 no 100.0 100.0 22.723 22.723 0.000 29 9 no 0.005 0 0
1 40 GLU QB 43 no 100.0 100.0 1.609 1.609 0.000 12 0 no 0.039 0 0
1 40 GLU QG 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 PHE QB 38 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.002 0 0
1 42 TYR QB 98 no 100.0 100.0 2.533 2.533 0.000 5 0 no 0.010 0 0
1 44 PRO QB 84 no 100.0 100.0 1.744 1.744 0.000 6 0 no 0.000 0 0
1 44 PRO QD 56 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 44 PRO QG 35 no 100.0 100.0 1.714 1.714 0.000 14 0 no 0.012 0 0
1 45 TRP QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 CYS QB 34 no 100.0 100.0 2.305 2.305 0.000 14 0 no 0.003 0 0
1 47 GLY QA 97 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.019 0 0
1 48 HIS QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 CYS QB 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 50 LYS QD 47 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.058 0 0
1 50 LYS QG 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 51 GLN QG 110 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.125 0 0
1 52 PHE QB 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 PRO QD 55 no 100.0 100.0 1.545 1.545 0.000 10 0 no 0.007 0 0
1 55 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 56 TYR QB 25 no 100.0 100.0 3.923 3.923 0.000 17 2 no 0.010 0 0
1 57 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 58 LYS QB 41 no 100.0 100.0 0.534 0.534 0.000 13 2 no 0.000 0 0
1 58 LYS QD 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 58 LYS QE 141 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 58 LYS QG 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 ILE QG 72 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 61 SER QB 81 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.104 0 0
1 63 LEU QD 15 no 100.0 100.0 23.587 23.587 0.000 27 7 no 0.008 0 0
1 64 LYS QB 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 ASP QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ASN QB 27 no 100.0 99.8 1.880 1.885 0.004 16 4 no 0.194 0 0
1 66 ASN QD 49 no 100.0 0.0 0.000 0.004 0.004 12 8 no 0.194 0 0
1 68 PRO QB 96 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.035 0 0
1 68 PRO QD 75 no 100.0 100.0 1.667 1.668 0.000 7 5 no 0.018 0 0
1 68 PRO QG 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 PRO QD 63 no 100.0 99.8 0.315 0.315 0.000 10 4 no 0.065 0 0
1 69 PRO QG 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 ILE QG 37 no 100.0 100.0 2.448 2.448 0.000 14 3 no 0.008 0 0
1 72 VAL QG 8 no 100.0 100.0 20.315 20.315 0.000 39 7 no 0.007 0 0
1 74 LYS QB 51 no 100.0 100.0 1.203 1.203 0.000 11 1 no 0.005 0 0
1 74 LYS QE 125 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 74 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.054 0 0
1 75 ILE QG 26 no 100.0 100.0 1.332 1.332 0.000 17 4 no 0.000 0 0
1 76 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 79 SER QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 82 MET QB 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.042 0 0
1 82 MET QG 68 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 83 LEU QB 17 no 100.0 100.0 1.729 1.729 0.000 21 5 no 0.026 0 0
1 83 LEU QD 2 no 100.0 100.0 23.622 23.622 0.000 49 12 no 0.008 0 0
1 86 LYS QB 16 no 100.0 100.0 2.234 2.234 0.000 26 10 no 0.000 0 0
1 86 LYS QD 24 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.004 0 0
1 86 LYS QE 48 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.002 0 0
1 86 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 87 PHE QB 23 no 100.0 100.0 2.718 2.718 0.000 18 6 no 0.005 0 0
1 88 ASP QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 89 VAL QG 5 no 100.0 100.0 30.523 30.523 0.000 43 8 no 0.005 0 0
1 90 SER QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 GLY QA 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 TYR QB 67 no 100.0 100.0 0.428 0.428 0.000 8 0 no 0.000 0 0
1 93 PRO QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 96 LYS QB 59 no 100.0 100.0 3.246 3.246 0.000 10 3 no 0.003 0 0
1 96 LYS QD 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 96 LYS QE 73 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.005 0 0
1 96 LYS QG 20 no 100.0 100.0 1.298 1.298 0.000 20 4 no 0.009 0 0
1 97 ILE QG 58 no 100.0 100.0 0.390 0.390 0.000 10 3 no 0.000 0 0
1 98 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0
1 98 LEU QD 7 no 100.0 100.0 31.237 31.237 0.000 40 13 no 0.023 0 0
1 99 LYS QB 92 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.093 0 0
1 99 LYS QD 91 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.050 0 0
1 99 LYS QE 121 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.016 0 0
1 99 LYS QG 120 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 100 LYS QB 74 no 100.0 100.0 0.943 0.943 0.000 7 0 no 0.041 0 0
1 101 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.012 0 0
1 102 GLN QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.075 0 0
1 102 GLN QG 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.053 0 0
1 104 VAL QG 10 no 100.0 100.0 20.135 20.135 0.000 31 6 no 0.002 0 0
1 105 ASP QB 90 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.004 0 0
1 106 TYR QB 50 no 100.0 100.0 0.703 0.703 0.000 11 1 no 0.003 0 0
1 108 GLY QA 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 110 ARG QD 66 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 110 ARG QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.067 0 0
1 112 GLN QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 GLN QG 61 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 113 GLU QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 113 GLU QG 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 114 GLU QB 33 no 100.0 100.0 1.426 1.426 0.000 14 0 no 0.007 0 0
1 114 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 115 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 116 VAL QG 13 no 100.0 100.0 17.470 17.470 0.000 28 1 no 0.054 0 0
1 118 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 118 LYS QD 89 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.094 0 0
1 118 LYS QE 119 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 118 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.029 0 0
1 119 VAL QG 39 no 100.0 100.0 10.220 10.220 0.000 14 6 no 0.003 0 0
1 120 ARG QD 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 121 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.014 0 0
1 121 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.030 0 0
1 122 VAL QG 1 no 100.0 100.0 63.997 63.998 0.001 63 23 no 0.085 0 0
1 124 GLN QB 29 no 100.0 100.0 1.622 1.622 0.000 15 5 no 0.000 0 0
1 124 GLN QE 21 no 100.0 100.0 1.280 1.280 0.000 19 8 no 0.004 0 0
1 124 GLN QG 45 no 100.0 100.0 2.261 2.261 0.000 12 4 no 0.000 0 0
1 125 PRO QD 60 no 100.0 100.0 1.843 1.843 0.000 10 4 no 0.000 0 0
1 126 ASP QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 129 PRO QB 140 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 129 PRO QD 52 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 130 PRO QB 124 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 130 PRO QD 64 no 100.0 100.0 1.051 1.051 0.000 9 2 no 0.000 0 0
1 131 PRO QD 71 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
stop_
save_
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