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 |
|
|
549595 |
2luz   |
18547 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2luz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 127
_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 0.310
_Stereo_assign_list.Total_e_high_states 179.478
_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 18 GLU QB 42 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.222 0 0
1 19 ARG QB 61 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.002 0 0
1 19 ARG QD 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 ARG QG 41 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.088 0 0
1 21 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 21 LEU QD 2 no 100.0 99.9 16.196 16.215 0.020 38 8 no 0.224 0 0
1 22 GLY QA 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ARG QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ARG QD 118 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.215 0 0
1 23 ARG QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ARG QB 40 no 0.0 0.0 0.000 0.008 0.008 6 0 no 0.278 0 0
1 24 ARG QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 PRO QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 PRO QD 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 29 GLY QA 57 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.092 0 0
1 33 SER QB 23 no 100.0 0.0 0.000 0.004 0.004 12 0 no 0.136 0 0
1 34 ILE QG 34 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.065 0 0
1 37 ARG QD 29 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.038 0 0
1 37 ARG QG 30 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.122 0 0
1 38 GLN QE 33 no 100.0 0.0 0.000 0.007 0.007 8 2 no 0.143 0 0
1 38 GLN QG 114 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.195 0 0
1 40 TYR QB 26 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.020 0 0
1 41 ASP QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 PRO QB 39 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.143 0 0
1 43 PRO QD 56 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.100 0 0
1 43 PRO QG 55 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.114 0 0
1 44 VAL QG 1 no 100.0 99.8 19.293 19.339 0.046 38 5 no 0.410 0 0
1 45 ASP QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 VAL QG 8 no 100.0 100.0 8.369 8.373 0.004 31 5 no 0.178 0 0
1 48 TRP QB 44 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 54 PRO QD 127 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 54 PRO QG 59 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 56 ARG QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.073 0 0
1 56 ARG QD 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 57 ILE QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ASN QD 110 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.182 0 0
1 59 ARG QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 PRO QB 126 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 64 PRO QD 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 64 PRO QG 125 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 65 LYS QD 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 GLY QA 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ASP QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LEU QD 20 no 100.0 100.0 5.170 5.170 0.000 20 4 no 0.000 0 0
1 70 GLU QG 105 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.346 0 0
1 73 ASN QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 LEU QD 14 no 100.0 100.0 7.501 7.501 0.000 29 4 no 0.087 0 0
1 77 GLN QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 ASN QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 ASN QD 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 LEU QB 124 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 85 LEU QD 18 no 100.0 99.6 5.159 5.181 0.022 21 2 no 0.448 0 0
1 86 ARG QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 CYS QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 PRO QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 91 ARG QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 ARG QB 95 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.093 0 0
1 93 LEU QD 21 no 85.0 99.6 0.305 0.307 0.001 14 0 no 0.113 0 0
1 98 VAL QG 19 no 100.0 100.0 7.968 7.969 0.001 20 0 no 0.076 0 0
1 99 TYR QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 100 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 PRO QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 GLU QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 GLU QG 90 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.185 0 0
1 107 VAL QG 10 no 100.0 100.0 14.984 14.985 0.001 30 2 no 0.137 0 0
1 109 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.052 0 0
1 111 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 LEU QD 9 no 100.0 99.9 16.252 16.265 0.013 31 6 no 0.216 0 0
1 112 SER QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 GLU QG 28 no 100.0 0.0 0.000 0.019 0.019 10 4 no 0.288 0 0
1 115 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.084 0 0
1 119 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 119 LEU QD 13 no 100.0 99.8 6.667 6.681 0.014 30 8 no 0.228 0 0
1 120 LEU QD 17 no 100.0 100.0 4.418 4.419 0.001 24 6 no 0.107 0 0
1 121 GLU QG 84 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.177 0 0
1 122 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 122 LEU QD 7 no 100.0 99.8 3.800 3.807 0.007 32 10 no 0.137 0 0
1 124 HIS QB 35 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.113 0 0
1 128 SER QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 GLU QG 63 no 100.0 0.0 0.000 0.003 0.003 4 4 no 0.224 0 0
1 130 GLN QB 82 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.319 0 0
1 132 LEU QD 12 no 100.0 100.0 12.259 12.262 0.003 30 4 no 0.224 0 0
1 133 VAL QG 11 no 100.0 99.9 8.860 8.866 0.006 30 4 no 0.256 0 0
1 135 VAL QG 5 no 100.0 100.0 5.829 5.830 0.001 33 5 no 0.065 0 0
1 137 VAL QG 16 no 100.0 100.0 9.813 9.815 0.002 27 2 no 0.118 0 0
1 139 TRP QB 123 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 140 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 141 MET QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 143 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 143 LEU QD 3 no 100.0 99.9 10.123 10.129 0.006 36 13 no 0.124 0 0
1 144 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 146 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 146 LEU QD 15 no 100.0 100.0 6.207 6.208 0.001 29 9 no 0.061 0 0
1 147 GLY QA 77 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.182 0 0
1 148 MET QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 148 MET QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 149 PHE QB 58 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 150 ILE QG 122 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 151 ARG QD 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 153 ASP QB 49 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.135 0 0
1 154 LEU QB 73 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.213 0 0
1 154 LEU QD 25 no 100.0 0.0 0.000 0.007 0.007 10 0 no 0.169 0 0
1 158 PRO QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 158 PRO QD 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 159 VAL QG 24 no 100.0 99.9 0.347 0.347 0.000 10 0 no 0.049 0 0
1 160 PRO QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 166 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 169 PRO QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 172 GLU QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 173 MET QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 176 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 178 GLN QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 178 GLN QE 47 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.148 0 0
1 179 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 179 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 181 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 182 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 187 LEU QB 22 no 100.0 0.0 0.000 0.009 0.009 14 6 no 0.162 0 0
1 187 LEU QD 4 no 100.0 99.7 5.546 5.563 0.017 34 9 no 0.219 0 0
1 188 VAL QG 6 no 100.0 100.0 4.104 4.104 0.001 32 6 no 0.089 0 0
1 189 HIS QB 36 no 100.0 0.0 0.000 0.021 0.021 6 0 no 0.322 0 0
stop_
save_
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