NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
639332 |
6nui   |
27151 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6nui
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 154
_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 0.002
_Stereo_assign_list.Total_e_high_states 41.649
_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 6 ARG QD 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 PRO QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 10 LEU QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 10 LEU QD 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 13 PRO QD 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 17 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.004 0 0
1 18 LYS QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 LYS QD 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 21 LEU QD 89 no 5.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 22 LEU QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 22 LEU QD 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 23 LYS QG 31 no 100.0 100.0 0.978 0.978 0.000 7 0 no 0.008 0 0
1 24 ARG QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.004 0 0
1 26 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.001 0 0
1 27 GLN QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLN QE 50 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.011 0 0
1 28 GLU QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 PHE QB 30 no 100.0 100.0 0.516 0.516 0.000 7 0 no 0.017 0 0
1 34 GLY QA 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 PHE QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 SER QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.005 0 0
1 38 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 39 HIS QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ARG QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 42 ARG QG 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ASN QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 PRO QD 139 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 45 ARG QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 GLU QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLU QG 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ASN QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 52 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 53 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 TYR QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 TYR QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 PHE QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 VAL QG 6 no 100.0 100.0 1.435 1.435 0.000 14 0 no 0.005 0 0
1 60 GLU QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 GLU QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 VAL QG 80 no 25.0 100.0 0.005 0.005 0.000 4 0 no 0.003 0 0
1 63 GLN QB 153 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 63 GLN QE 7 no 100.0 100.0 0.707 0.707 0.000 14 2 no 0.001 0 0
1 63 GLN QG 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 64 ARG QG 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ILE QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 ASP QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 PHE QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 ILE QG 29 no 100.0 100.0 1.904 1.904 0.000 7 0 no 0.004 0 0
1 73 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 74 HIS QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 GLU QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 GLU QG 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 ASN QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 81 LEU QB 47 no 100.0 100.0 1.889 1.889 0.000 6 2 no 0.011 0 0
1 81 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 18 2 no 0.006 0 0
1 82 TYR QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 GLY QA 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 SER QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 89 VAL QG 74 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 90 GLN QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 GLN QE 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 95 MET QB 26 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 95 MET QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 97 ARG QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 ARG QD 94 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 97 ARG QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 CYS QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 VAL QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 LEU QD 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 102 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 103 VAL QG 1 no 100.0 100.0 10.810 10.810 0.000 23 2 no 0.007 0 0
1 104 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 105 LEU QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 106 GLN QE 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 GLN QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 GLY QA 28 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.001 0 0
1 108 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.005 0 0
1 109 ARG QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 ASN QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 110 ASN QD 49 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.008 0 0
1 112 LYS QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 LEU QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 121 ILE QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 124 GLN QE 25 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 125 PRO QB 96 no 100.0 100.0 4.012 4.012 0.000 3 0 no 0.008 0 0
1 126 PRO QD 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 128 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.027 0 0
1 129 HIS QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 VAL QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 131 LEU QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 LEU QD 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 134 ARG QD 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 135 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.003 0 0
1 136 ARG QD 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 137 GLN QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 141 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 144 GLU QB 36 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 145 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 146 LEU QB 51 no 100.0 100.0 0.964 0.964 0.000 5 0 no 0.007 0 0
1 146 LEU QD 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 147 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.008 0 0
1 148 LYS QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 148 LYS QG 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 149 ARG QB 48 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.022 0 0
1 150 LEU QD 61 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 154 GLN QE 9 no 100.0 100.0 2.491 2.491 0.000 14 4 no 0.010 0 0
1 154 GLN QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 156 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 161 LYS QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 161 LYS QG 60 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 162 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 162 GLU QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 163 PRO QB 154 no 100.0 100.0 0.456 0.456 0.000 1 0 no 0.000 0 0
1 163 PRO QD 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 165 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 165 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.011 0 0
1 166 PHE QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 168 VAL QG 3 no 100.0 100.0 6.447 6.447 0.000 16 0 no 0.015 0 0
1 169 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.002 0 0
1 170 ILE QG 33 no 100.0 100.0 0.514 0.514 0.000 6 0 no 0.000 0 0
1 171 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 172 ASN QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 172 ASN QD 93 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.004 0 0
1 173 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 174 SER QB 17 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.009 0 0
1 175 LEU QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 175 LEU QD 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 176 ASP QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 177 GLN QB 16 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.009 0 0
1 179 TYR QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 182 LEU QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 182 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.015 0 0
1 183 LYS QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 183 LYS QD 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 183 LYS QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 184 GLU QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 186 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.003 0 0
1 186 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 188 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 189 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 194 GLN QB 23 no 100.0 100.0 4.707 4.707 0.000 8 2 no 0.013 0 0
1 194 GLN QE 10 no 100.0 100.0 3.811 3.811 0.000 13 2 no 0.013 0 0
1 194 GLN QG 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.018 0 0
stop_
save_
Contact the webmaster for help, if required. Monday, May 20, 2024 1:41:29 PM GMT (wattos1)