NMR Restraints Grid
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NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
619676 |
5o1t   |
34140 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5o1t
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 172
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 1.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 4.103
_Stereo_assign_list.Total_e_high_states 33.719
_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 5 PRO QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 PRO QD 96 no 100.0 0.0 0.000 0.022 0.022 4 0 no 0.591 0 1
1 6 ASN QB 172 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ASN QD 95 no 100.0 0.0 0.000 0.286 0.286 4 0 no 0.917 0 9
1 9 PHE QB 171 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.211 0 0
1 12 ASN QD 170 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 13 ASN QD 169 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 HIS QB 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
1 15 HIS QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 16 LEU QB 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LEU QD 2 no 20.0 0.0 0.000 0.649 0.649 42 0 yes 1.139 1 17
1 18 PRO QB 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 PRO QD 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 ASP QB 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLU QG 93 no 100.0 0.0 0.000 0.038 0.038 4 0 no 0.455 0 0
1 21 LEU QB 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 21 LEU QD 48 no 100.0 0.0 0.000 0.015 0.015 6 0 no 0.231 0 0
1 22 ASN QD 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 VAL QG 92 no 0.0 0.0 0.000 0.015 0.015 4 0 no 0.246 0 0
1 24 SER QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 ASN QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 PRO QD 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 TYR QB 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ARG QG 89 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.289 0 0
1 33 PRO QB 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 33 PRO QD 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 VAL QG 17 no 100.0 0.0 0.000 0.142 0.142 10 4 no 0.670 0 5
1 35 SER QB 157 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.244 0 0
1 36 TYR QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 SER QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 LEU QD 22 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.261 0 0
1 41 PRO QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 PRO QD 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ASP QB 47 no 100.0 0.0 0.000 0.568 0.568 6 0 yes 1.017 1 21
1 44 HIS QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 ILE QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 49 SER QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 52 LEU QD 4 no 100.0 0.0 0.000 0.039 0.039 26 8 no 0.347 0 0
1 53 PHE QB 46 no 100.0 0.0 0.000 0.022 0.022 6 0 no 0.376 0 0
1 54 ILE QG 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 GLY QA 151 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.097 0 0
1 57 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 PRO QB 83 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.176 0 0
1 58 PRO QD 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 PRO QG 149 no 100.0 0.0 0.000 0.046 0.046 2 0 no 0.399 0 0
1 59 LEU QB 44 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.103 0 0
1 60 ASN QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.076 0 0
1 61 MET QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 MET QG 81 no 0.0 0.0 0.000 0.023 0.023 4 0 no 0.515 0 1
1 62 LYS QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LYS QD 146 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.197 0 0
1 62 LYS QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.081 0 0
1 64 TRP QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 66 LEU QD 52 no 100.0 0.0 0.000 0.046 0.046 6 4 no 0.386 0 0
1 68 ASN QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 ASN QD 145 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.167 0 0
1 69 VAL QG 9 no 100.0 0.0 0.000 0.016 0.016 12 0 no 0.220 0 0
1 70 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 70 LEU QD 3 no 95.0 85.4 0.258 0.303 0.044 34 8 no 0.629 0 1
1 71 LYS QB 42 no 100.0 0.0 0.000 0.037 0.037 6 0 no 0.291 0 0
1 71 LYS QD 144 no 100.0 0.0 0.000 0.020 0.020 2 0 no 0.267 0 0
1 72 PRO QB 143 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.130 0 0
1 72 PRO QD 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 73 PHE QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 GLU QB 141 no 100.0 0.0 0.000 0.093 0.093 2 0 yes 1.098 1 2
1 76 VAL QG 20 no 100.0 0.0 0.000 0.019 0.019 8 0 no 0.469 0 0
1 77 GLN QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 SER QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.062 0 0
1 80 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.063 0 0
1 81 LEU QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 LEU QD 6 no 95.0 0.0 0.000 0.070 0.070 14 4 no 0.388 0 0
1 82 ASN QB 76 no 100.0 0.0 0.000 0.095 0.095 4 0 no 0.624 0 1
1 83 ASN QD 27 no 100.0 0.0 0.000 0.045 0.045 8 4 no 0.388 0 0
1 85 ARG QG 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 LYS QG 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 HIS QB 41 no 100.0 0.0 0.000 0.162 0.162 6 0 no 0.883 0 8
1 89 PHE QB 5 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 90 VAL QG 135 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.101 0 0
1 91 LYS QB 75 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.093 0 0
1 92 VAL QG 16 no 100.0 0.0 0.000 0.020 0.020 10 0 no 0.256 0 0
1 94 SER QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 ARG QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ARG QD 133 no 100.0 0.0 0.000 0.019 0.019 2 0 no 0.325 0 0
1 95 ARG QG 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ARG QH1 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 HIS QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 GLU QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 GLU QG 15 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.094 0 0
1 100 ASN QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 ASN QD 40 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.247 0 0
1 101 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 102 LEU QD 1 no 5.0 0.0 0.000 0.248 0.248 46 8 no 0.709 0 3
1 103 GLN QB 26 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 103 GLN QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 ASN QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 ASN QD 25 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 105 PHE QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.031 0 0
1 106 ASN QB 38 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.263 0 0
1 106 ASN QD 128 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.248 0 0
1 107 LYS QB 37 no 100.0 0.0 0.000 0.025 0.025 6 0 no 0.237 0 0
1 107 LYS QG 69 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.282 0 0
1 108 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 111 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 111 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.075 0 0
1 112 PRO QD 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 PRO QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 LEU QD 8 no 0.0 0.0 0.000 0.072 0.072 12 0 no 0.679 0 3
1 114 ARG QB 67 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.217 0 0
1 116 ARG QB 50 no 100.0 0.0 0.000 0.008 0.008 6 4 no 0.208 0 0
1 116 ARG QG 35 no 100.0 0.0 0.000 0.086 0.086 6 0 no 0.565 0 2
1 119 VAL QG 34 no 100.0 0.0 0.000 0.055 0.055 6 0 no 0.343 0 0
1 123 PRO QD 66 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.126 0 0
1 124 ARG QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 ARG QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 ASP QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 CYS QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 129 TYR QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 GLN QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 130 GLN QG 121 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.083 0 0
1 132 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 133 TYR QB 23 no 100.0 0.0 0.000 0.006 0.006 8 2 no 0.090 0 0
1 133 TYR QD 11 no 100.0 99.9 17.192 17.207 0.015 12 2 no 0.369 0 0
1 133 TYR QE 54 no 100.0 98.7 12.166 12.324 0.158 5 0 no 0.688 0 1
1 134 SER QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 137 PRO QB 119 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.298 0 0
1 137 PRO QD 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 138 MET QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 138 MET QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 139 HIS QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 140 ARG QD 115 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.182 0 0
1 140 ARG QG 114 no 100.0 0.0 0.000 0.031 0.031 2 0 no 0.347 0 0
1 141 LEU QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 141 LEU QD 7 no 100.0 0.0 0.000 0.099 0.099 12 0 no 0.471 0 0
1 145 ASP QB 19 no 100.0 0.0 0.000 0.022 0.022 8 0 no 0.228 0 0
1 146 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 146 LYS QE 112 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.176 0 0
1 146 LYS QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 147 LYS QB 61 no 100.0 0.0 0.000 0.066 0.066 4 0 no 0.415 0 0
1 147 LYS QD 110 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.132 0 0
1 147 LYS QG 60 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.235 0 0
1 148 TRP QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 149 SER QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.084 0 0
1 150 VAL QG 14 no 100.0 0.0 0.000 0.150 0.150 10 0 no 0.548 0 5
1 151 SER QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 153 GLN QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 153 GLN QG 59 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.240 0 0
1 154 TRP QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 156 GLY QA 106 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.148 0 0
1 158 SER QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 160 GLN QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 160 GLN QE 49 no 100.0 0.0 0.000 0.276 0.276 6 4 no 0.700 0 11
1 160 GLN QG 58 no 100.0 0.0 0.000 0.022 0.022 4 0 no 0.292 0 0
1 162 LEU QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 162 LEU QD 13 no 100.0 0.0 0.000 0.030 0.030 10 0 no 0.381 0 0
1 163 VAL QG 57 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.248 0 0
1 167 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 168 PHE QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 169 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 170 GLU QB 100 no 0.0 0.0 0.000 0.051 0.051 2 0 no 0.594 0 1
1 171 PRO QD 56 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.152 0 0
1 171 PRO QG 30 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.149 0 0
1 172 ASP QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 173 ILE QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 174 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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