NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
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385089 |
1ktm   |
5266 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ktm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 153
_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 25
_Stereo_assign_list.Total_e_low_states 0.029
_Stereo_assign_list.Total_e_high_states 0.029
_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 4 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 8 ASN QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ASP QB 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 10 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 11 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
1 12 TYR QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0
1 13 GLU QB 65 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.095 0 0
1 13 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 14 ASN QB 30 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.041 0 0
1 14 ASN QD 28 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 15 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 17 GLY QA 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 LEU QB 103 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 18 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 19 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 20 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.092 0 0
1 22 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.000 0 0
1 23 ILE QG 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 GLU QB 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 MET QB 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 25 MET QG 102 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 SER QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 28 LYS QG 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 ILE QG 101 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 GLN QG 46 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 31 PRO QD 21 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 33 PRO QD 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 PRO QG 139 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 36 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 36 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 37 TYR QB 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 38 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
1 39 PRO QB 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 PRO QD 45 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 40 MET QB 100 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.056 0 0
1 40 MET QG 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 42 LYS QB 25 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 43 GLU QG 26 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.093 0 0
1 44 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 45 GLY QA 50 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 46 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.026 0 0
1 46 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 48 LEU QB 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 48 LEU QD 99 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 49 ARG QD 71 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 49 ARG QG 43 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 51 LEU QB 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 LEU QD 98 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 LEU QB 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 30 24 no 0.000 0 0
1 55 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 36 20 no 0.000 0 0
1 56 ASP QB 6 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.000 0 0
1 57 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0
1 58 SER QB 14 no 100.0 0.0 0.000 0.001 0.001 18 12 no 0.170 0 0
1 59 LEU QB 31 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.108 0 0
1 59 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 44 24 no 0.000 0 0
1 60 PRO QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 PRO QD 24 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.000 0 0
1 60 PRO QG 138 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 61 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
1 62 LEU QB 108 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 62 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 22 12 no 0.000 0 0
1 63 PRO QD 23 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 67 HIS QB 137 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 68 ARG QD 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 ARG QG 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 GLU QG 29 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 70 ILE QG 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 GLU QB 95 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.138 0 0
1 71 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 72 MET QB 57 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.112 0 0
1 72 MET QG 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.031 0 0
1 74 GLN QB 70 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 74 GLN QE 107 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 74 GLN QG 49 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.014 0 0
1 76 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 76 LEU QD 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 77 LEU QB 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 77 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 78 ASN QB 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 80 ASP QB 22 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 81 LEU QB 89 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.133 0 0
1 81 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 83 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.022 0 0
1 83 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 84 LEU QB 36 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.052 0 0
1 84 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 85 ILE QG 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 ASN QB 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 86 ASN QD 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 LYS QG 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 MET QB 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 88 MET QG 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 LYS QB 86 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.051 0 0
1 89 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 90 LEU QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 92 GLN QB 84 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.106 0 0
1 92 GLN QE 41 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 92 GLN QG 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 GLN QB 83 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.058 0 0
1 93 GLN QG 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 TYR QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 24 12 no 0.000 0 0
1 96 MET QB 106 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.057 0 0
1 96 MET QG 105 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 99 LEU QB 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.000 0 0
1 100 GLN QB 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.055 0 0
1 100 GLN QG 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 101 GLN QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 102 GLU QB 40 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.055 0 0
1 102 GLU QG 11 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.052 0 0
1 103 TYR QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 104 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 105 LYS QG 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 106 GLN QE 136 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 106 GLN QG 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 MET QB 54 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.067 0 0
1 107 MET QG 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 108 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.049 0 0
1 108 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 114 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 114 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 116 VAL QG 69 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 117 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 119 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 119 LYS QD 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 120 ASN QD 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 121 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 121 LEU QD 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 122 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 122 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 123 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 124 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0
1 125 ILE QG 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.062 0 0
1 126 ASP QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 127 GLN QE 104 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 129 ARG QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 ARG QD 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 129 ARG QG 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.060 0 0
1 130 LEU QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 130 LEU QD 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 132 MET QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 132 MET QG 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 133 ILE QG 140 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.070 0 0
1 135 GLN QB 109 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.196 0 0
1 137 ARG QB 135 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 138 PRO QD 68 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.095 0 0
stop_
save_
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