NMR Restraints Grid
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NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
451745 |
2rpc   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rpc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 174
_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 0.009
_Stereo_assign_list.Total_e_high_states 249.401
_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 9 PRO QB 169 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 PRO QD 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ILE QG 102 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 LYS QB 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LYS QG 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 GLN QB 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLN QE 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLU QB 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 13 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.056 0 0
1 14 LEU QB 20 no 100.0 100.0 1.265 1.265 0.000 17 10 no 0.000 0 0
1 14 LEU QD 4 no 100.0 100.0 13.618 13.618 0.000 30 9 no 0.005 0 0
1 16 CYS QB 173 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.005 0 0
1 17 LYS QB 26 no 100.0 100.0 1.780 1.780 0.000 16 4 no 0.016 0 0
1 17 LYS QD 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 17 LYS QE 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LYS QG 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 TRP QB 39 no 100.0 100.0 1.961 1.961 0.000 13 4 no 0.000 0 0
1 19 ILE QG 13 no 100.0 100.0 2.704 2.704 0.000 21 4 no 0.025 0 0
1 21 GLU QB 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 21 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 23 GLN QB 51 no 100.0 100.0 1.109 1.109 0.000 11 2 no 0.010 0 0
1 23 GLN QE 35 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 23 GLN QG 25 no 100.0 100.0 1.606 1.606 0.000 16 4 no 0.010 0 0
1 24 LEU QB 109 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 24 LEU QD 108 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 25 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.018 0 0
1 26 ARG QB 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 ARG QD 100 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 26 ARG QG 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 PRO QB 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 LYS QB 45 no 100.0 100.0 3.357 3.357 0.000 12 4 no 0.021 0 0
1 28 LYS QD 136 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.032 0 0
1 29 LYS QB 99 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.002 0 0
1 31 CYS QB 58 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.009 0 0
1 33 ARG QB 98 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 33 ARG QD 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 PHE QB 16 no 100.0 100.0 1.936 1.936 0.000 20 8 no 0.000 0 0
1 36 SER QB 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 MET QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 MET QG 37 no 100.0 100.0 1.833 1.833 0.000 13 2 no 0.011 0 0
1 39 HIS QB 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 41 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.000 0 0
1 41 LEU QD 2 no 100.0 100.0 15.435 15.435 0.000 33 12 no 0.005 0 0
1 42 VAL QG 22 no 100.0 100.0 17.149 17.149 0.000 16 2 no 0.004 0 0
1 44 HIS QB 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 45 VAL QG 6 no 100.0 100.0 3.439 3.439 0.000 25 1 no 0.009 0 0
1 47 MET QB 32 no 100.0 100.0 3.670 3.670 0.000 14 1 no 0.035 0 0
1 47 MET QG 76 no 100.0 99.8 0.229 0.230 0.001 7 0 no 0.084 0 0
1 48 GLU QB 60 no 100.0 100.0 0.736 0.736 0.000 9 0 no 0.000 0 0
1 48 GLU QG 62 no 100.0 100.0 1.508 1.508 0.000 9 1 no 0.019 0 0
1 49 HIS QB 50 no 100.0 100.0 3.363 3.363 0.000 11 1 no 0.012 0 0
1 50 VAL QG 5 no 100.0 100.0 27.699 27.699 0.000 29 7 no 0.016 0 0
1 52 GLY QA 107 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.006 0 0
1 53 PRO QB 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 PRO QD 138 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 54 GLU QB 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLU QG 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 55 GLN QB 106 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.049 0 0
1 55 GLN QE 137 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.049 0 0
1 55 GLN QG 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 ASN QD 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ASN QD 172 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 58 HIS QB 171 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 59 VAL QG 12 no 100.0 100.0 14.836 14.836 0.000 22 6 no 0.008 0 0
1 60 CYS QB 71 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.012 0 0
1 61 TYR QB 68 no 100.0 100.0 1.341 1.341 0.000 8 0 no 0.009 0 0
1 62 TRP QB 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
1 63 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 63 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.060 0 0
1 64 GLU QB 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 CYS QB 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 PRO QD 53 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.017 0 0
1 67 ARG QB 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 67 ARG QD 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ARG QG 93 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.103 0 0
1 68 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 69 GLY QA 170 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 70 LYS QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 LYS QG 91 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.058 0 0
1 71 SER QB 135 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.008 0 0
1 72 PHE QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LYS QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 73 LYS QG 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 75 LYS QD 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LYS QE 105 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 76 TYR QB 90 no 100.0 100.0 0.922 0.922 0.000 6 0 no 0.001 0 0
1 77 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 77 LYS QD 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LEU QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LEU QD 3 no 100.0 100.0 16.829 16.829 0.000 32 8 no 0.008 0 0
1 79 VAL QG 36 no 100.0 100.0 5.574 5.574 0.000 13 0 no 0.004 0 0
1 80 ASN QD 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 HIS QB 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 82 ILE QG 7 no 100.0 100.0 3.218 3.218 0.000 25 4 no 0.008 0 0
1 83 ARG QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 ARG QD 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.075 0 0
1 83 ARG QG 87 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.101 0 0
1 84 VAL QG 31 no 100.0 100.0 8.145 8.145 0.000 14 0 no 0.005 0 0
1 85 HIS QB 52 no 100.0 100.0 1.988 1.989 0.000 10 0 no 0.067 0 0
1 88 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 89 LYS QB 75 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 89 LYS QD 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 89 LYS QG 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 PRO QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 PRO QD 44 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 90 PRO QG 66 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 91 PHE QB 73 no 100.0 100.0 3.807 3.807 0.001 8 3 no 0.094 0 0
1 92 PRO QB 74 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.008 0 0
1 92 PRO QD 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 PRO QG 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 CYS QB 14 no 100.0 100.0 1.344 1.344 0.000 21 7 no 0.012 0 0
1 94 PRO QD 10 no 100.0 100.0 3.197 3.198 0.000 24 15 no 0.014 0 0
1 94 PRO QG 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 PHE QB 38 no 100.0 100.0 1.433 1.433 0.000 13 3 no 0.009 0 0
1 96 PRO QB 174 no 100.0 99.3 0.283 0.285 0.002 1 0 no 0.060 0 0
1 96 PRO QD 61 no 100.0 100.0 0.406 0.406 0.000 9 1 no 0.000 0 0
1 98 CYS QB 42 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.003 0 0
1 99 GLY QA 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 100 LYS QB 33 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.012 0 0
1 100 LYS QD 30 no 100.0 100.0 2.447 2.447 0.000 14 0 no 0.016 0 0
1 101 ILE QG 24 no 100.0 100.0 0.462 0.462 0.000 16 4 no 0.003 0 0
1 102 PHE QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 ARG QB 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 105 SER QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 107 ASN QB 65 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0
1 107 ASN QD 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.002 0 0
1 108 LEU QD 1 no 100.0 100.0 40.757 40.757 0.000 42 17 no 0.082 0 0
1 109 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
1 110 ILE QG 49 no 100.0 100.0 1.085 1.085 0.000 11 0 no 0.003 0 0
1 112 LYS QB 56 no 100.0 100.0 0.784 0.784 0.000 10 4 no 0.002 0 0
1 112 LYS QD 47 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.002 0 0
1 112 LYS QE 48 no 100.0 0.0 0.000 0.000 0.000 12 10 no 0.012 0 0
1 112 LYS QG 34 no 100.0 100.0 1.498 1.498 0.000 14 4 no 0.006 0 0
1 113 ARG QB 59 no 100.0 100.0 0.662 0.662 0.000 9 0 no 0.006 0 0
1 113 ARG QG 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 115 HIS QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0
1 118 GLU QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 GLU QG 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 119 LYS QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 LYS QD 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 119 LYS QG 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 PRO QB 77 no 100.0 100.0 1.263 1.263 0.000 7 1 no 0.004 0 0
1 120 PRO QD 83 no 100.0 100.0 0.625 0.625 0.000 6 0 no 0.000 0 0
1 120 PRO QG 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 121 PHE QB 8 no 100.0 100.0 3.536 3.536 0.000 25 12 no 0.013 0 0
1 122 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 122 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 123 CYS QB 19 no 100.0 100.0 0.870 0.870 0.000 17 5 no 0.001 0 0
1 124 GLU QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 124 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 125 PHE QB 23 no 100.0 100.0 2.066 2.066 0.000 16 4 no 0.000 0 0
1 126 GLU QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 127 GLY QA 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 CYS QB 27 no 100.0 100.0 2.132 2.132 0.000 16 5 no 0.001 0 0
1 130 ARG QB 41 no 100.0 100.0 0.782 0.782 0.000 12 2 no 0.001 0 0
1 130 ARG QG 40 no 100.0 100.0 2.050 2.050 0.000 12 2 no 0.003 0 0
1 131 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 131 ARG QG 139 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 132 PHE QB 9 no 100.0 100.0 2.705 2.705 0.000 24 8 no 0.003 0 0
1 134 ASN QB 104 no 100.0 100.0 1.225 1.225 0.000 6 2 no 0.000 0 0
1 134 ASN QD 103 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 135 SER QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 137 ASP QB 21 no 100.0 100.0 1.994 1.994 0.000 16 2 no 0.001 0 0
1 138 ARG QB 46 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.004 0 0
1 138 ARG QD 55 no 100.0 100.0 1.773 1.773 0.000 10 3 no 0.002 0 0
1 138 ARG QG 15 no 100.0 100.0 0.805 0.805 0.000 20 4 no 0.000 0 0
1 139 LYS QG 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 140 LYS QB 29 no 100.0 100.0 4.428 4.428 0.000 14 0 no 0.007 0 0
1 140 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 142 MET QG 11 no 100.0 100.0 1.879 1.879 0.000 22 4 no 0.008 0 0
1 144 VAL QG 18 no 100.0 100.0 2.064 2.064 0.000 17 1 no 0.001 0 0
1 145 HIS QB 17 no 100.0 100.0 3.776 3.776 0.000 17 1 no 0.000 0 0
stop_
save_
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