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 |
|
|
372233 |
1d1d   |
4384 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1d1d
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 135
_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 0.006
_Stereo_assign_list.Total_e_high_states 41.075
_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 36 LEU QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 38 PRO QD 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 LEU QD 19 no 90.0 100.0 1.970 1.970 0.000 15 2 no 0.000 0 0
1 43 ARG QG 133 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 44 LEU QD 49 no 95.0 100.0 1.917 1.917 0.000 7 2 no 0.000 0 0
1 48 VAL QG 26 no 40.0 100.0 0.020 0.020 0.000 11 1 no 0.000 0 0
1 49 ARG QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 LYS QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 LYS QG 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 53 LEU QD 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 ARG QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ILE QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 62 VAL QG 4 no 95.0 100.0 0.114 0.114 0.000 32 9 no 0.000 0 0
1 63 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 63 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.021 0 0
1 65 LEU QD 12 no 25.0 100.0 0.000 0.000 0.000 23 7 no 0.000 0 0
1 66 MET QG 25 no 100.0 0.0 0.000 0.000 0.000 12 10 no 0.000 0 0
1 69 PRO QD 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 PRO QG 89 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 70 LEU QD 20 no 100.0 100.0 0.545 0.545 0.000 15 4 no 0.000 0 0
1 71 LEU QD 29 no 95.0 100.0 0.442 0.442 0.000 10 2 no 0.000 0 0
1 72 PRO QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 VAL QG 9 no 100.0 100.0 1.858 1.858 0.000 26 2 no 0.000 0 0
1 77 ASN QD 58 no 100.0 100.0 0.206 0.206 0.000 6 1 no 0.013 0 0
1 78 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 LEU QD 13 no 100.0 100.0 2.013 2.013 0.000 22 12 no 0.000 0 0
1 80 ARG QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 80 ARG QD 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 VAL QG 36 no 65.0 100.0 0.057 0.057 0.000 8 1 no 0.000 0 0
1 83 LEU QD 34 no 100.0 100.0 0.776 0.776 0.000 8 0 no 0.000 0 0
1 87 PRO QD 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 PRO QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.000 0 0
1 92 MET QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 TRP QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 GLY QA 132 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 97 VAL QG 18 no 100.0 100.0 1.753 1.753 0.000 16 8 no 0.000 0 0
1 98 GLN QE 82 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 98 GLN QG 131 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 99 LEU QD 7 no 100.0 100.0 1.053 1.053 0.000 29 12 no 0.000 0 0
1 100 GLN QE 48 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 102 VAL QG 15 no 5.0 100.0 0.001 0.001 0.000 17 3 no 0.000 0 0
1 103 ILE QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 ASP QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 110 PRO QD 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 HIS QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 113 PRO QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 PRO QD 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 ASN QD 56 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.067 0 0
1 116 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 118 GLY QA 112 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.076 0 0
1 121 GLU QB 46 no 0.0 0.0 0.000 0.000 0.000 8 4 no 0.055 0 0
1 124 ASN QD 62 no 95.0 99.5 0.277 0.279 0.002 5 0 no 0.161 0 0
1 125 LEU QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 LEU QD 11 no 100.0 100.0 0.118 0.118 0.000 24 9 no 0.000 0 0
1 128 LEU QD 16 no 95.0 100.0 0.274 0.274 0.000 17 4 no 0.000 0 0
1 131 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 131 LEU QD 135 no 50.0 100.0 0.422 0.422 0.000 1 0 no 0.000 0 0
1 134 GLY QA 130 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 136 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 139 PRO QD 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 141 GLY QA 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 145 LEU QD 38 no 100.0 100.0 1.969 1.969 0.000 8 2 no 0.000 0 0
1 146 LEU QD 70 no 100.0 100.0 0.145 0.145 0.000 4 0 no 0.000 0 0
1 148 PRO QB 129 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 151 LEU QD 17 no 100.0 100.0 4.332 4.332 0.000 17 6 no 0.000 0 0
1 152 VAL QG 24 no 100.0 100.0 4.323 4.323 0.000 12 2 no 0.000 0 0
1 159 LEU QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 159 LEU QD 10 no 100.0 100.0 0.973 0.973 0.000 26 13 no 0.000 0 0
1 162 PHE QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 163 ARG QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 164 GLU QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 164 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 165 VAL QG 45 no 90.0 100.0 0.137 0.137 0.000 8 4 no 0.000 0 0
1 168 LEU QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 168 LEU QD 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 175 TRP QB 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 180 GLN QE 134 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 181 GLY QA 86 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 182 PRO QB 85 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.032 0 0
1 182 PRO QD 84 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 184 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 185 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 186 PHE QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 187 VAL QG 21 no 65.0 100.0 0.461 0.461 0.000 14 4 no 0.000 0 0
1 191 ASN QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 191 ASN QD 39 no 95.0 100.0 0.221 0.221 0.000 8 3 no 0.000 0 0
1 192 ARG QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 192 ARG QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 193 LEU QD 3 no 100.0 100.0 0.142 0.142 0.000 35 8 no 0.000 0 0
1 197 VAL QG 2 no 100.0 100.0 4.326 4.326 0.000 37 17 no 0.000 0 0
1 198 GLU QG 60 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.021 0 0
1 202 LEU QD 6 no 100.0 100.0 1.086 1.086 0.000 31 14 no 0.000 0 0
1 203 PRO QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 203 PRO QD 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 204 PRO QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 207 ARG QB 81 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 207 ARG QD 32 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.023 0 0
1 207 ARG QG 128 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 209 PRO QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 210 VAL QG 14 no 100.0 100.0 1.676 1.676 0.000 19 7 no 0.000 0 0
1 211 ILE QG 83 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 212 ILE QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 213 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 214 CYS QB 50 no 100.0 100.0 1.168 1.168 0.000 7 4 no 0.000 0 0
1 215 PHE QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 216 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 216 ARG QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 217 GLN QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 218 LYS QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 218 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 219 SER QB 66 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.167 0 0
1 220 GLN QE 31 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.032 0 0
1 225 GLN QE 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 226 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 226 LEU QD 8 no 100.0 100.0 0.480 0.480 0.000 28 8 no 0.000 0 0
1 227 ILE QG 80 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 231 PRO QB 41 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.098 0 0
1 231 PRO QD 37 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 234 LEU QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 234 LEU QD 5 no 90.0 100.0 0.100 0.100 0.000 31 8 no 0.000 0 0
1 237 PRO QD 28 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 237 PRO QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 239 GLU QB 127 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 240 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 244 VAL QG 1 no 100.0 100.0 3.888 3.888 0.000 38 16 no 0.000 0 0
1 245 LEU QD 23 no 100.0 100.0 1.825 1.825 0.000 13 5 no 0.000 0 0
1 246 ASP QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 247 ARG QB 59 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 247 ARG QD 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 248 GLN QE 79 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 248 GLN QG 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
stop_
save_
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