NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
450489 |
2rli   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rli
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 169
_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 31
_Stereo_assign_list.Total_e_low_states 0.036
_Stereo_assign_list.Total_e_high_states 0.036
_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 8 ASP QB 169 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 PHE QB 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 HIS QB 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 LEU QB 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 12 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.005 0 0
1 12 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.000 0 0
1 13 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.029 0 0
1 14 HIS QB 39 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.022 0 0
1 15 ARG QG 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.061 0 0
1 16 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 17 ARG QB 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 ARG QB 31 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.021 0 0
1 19 ARG QD 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 20 CYS QB 23 no 0.0 0.0 0.000 0.000 0.000 12 0 no 0.014 0 0
1 21 LYS QB 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 LYS QG 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 ASP QB 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 PHE QB 61 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.068 0 0
1 25 ARG QB 84 no 3.2 0.0 0.000 0.002 0.002 6 0 no 0.090 0 0
1 25 ARG QG 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 26 GLY QA 135 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 27 GLN QB 105 no 0.0 0.0 0.000 0.001 0.001 6 4 no 0.139 0 0
1 27 GLN QE 104 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.139 0 0
1 28 TRP QB 38 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 29 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
1 30 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 31 MET QB 17 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 31 MET QG 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 TYR QB 103 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 33 PHE QB 102 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 34 GLY QA 60 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 35 PHE QB 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 HIS QB 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 PRO QD 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 CYS QB 101 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.057 0 0
1 43 PRO QB 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 43 PRO QD 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 PRO QG 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 ASP QB 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 46 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 30 12 no 0.000 0 0
1 47 GLU QB 16 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.048 0 0
1 47 GLU QG 21 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.020 0 0
1 48 LYS QB 124 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.130 0 0
1 48 LYS QG 30 no 0.0 0.0 0.000 0.010 0.010 10 0 no 0.186 0 0
1 49 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 50 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.000 0 0
1 51 GLN QB 100 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 51 GLN QE 44 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.019 0 0
1 51 GLN QG 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.087 0 0
1 52 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 53 VAL QG 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 ARG QG 59 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.068 0 0
1 55 GLN QB 58 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 55 GLN QE 57 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.039 0 0
1 55 GLN QG 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 LEU QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 57 GLU QB 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 GLU QB 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 59 GLU QG 99 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.040 0 0
1 60 PRO QD 43 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.047 0 0
1 62 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.047 0 0
1 62 LEU QD 56 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 63 PRO QB 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 PRO QD 66 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 63 PRO QG 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 PRO QG 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 VAL QG 98 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 66 GLN QE 7 no 100.0 0.0 0.000 0.000 0.000 22 16 no 0.047 0 0
1 66 GLN QG 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 PRO QD 65 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.016 0 0
1 68 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 22 12 no 0.000 0 0
1 69 PHE QB 97 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 70 ILE QG 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 24 16 no 0.000 0 0
1 74 PRO QD 134 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 75 GLU QG 79 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.077 0 0
1 78 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 79 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 80 GLU QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 GLU QG 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 82 MET QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 ARG QB 96 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.012 0 0
1 85 TYR QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0
1 86 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.000 0 0
1 87 GLN QB 36 no 0.0 0.0 0.000 0.000 0.000 10 4 no 0.036 0 0
1 87 GLN QE 42 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.059 0 0
1 87 GLN QG 75 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.127 0 0
1 88 ASP QB 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 PHE QB 27 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 90 HIS QB 55 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.107 0 0
1 91 PRO QD 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 PRO QG 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 92 ARG QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 ARG QG 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 LEU QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0
1 93 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 94 LEU QB 18 no 100.0 0.0 0.000 0.001 0.001 14 8 no 0.034 0 0
1 94 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 24 12 no 0.000 0 0
1 95 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 96 LEU QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 98 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 101 LYS QG 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 GLN QB 54 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.044 0 0
1 102 GLN QE 133 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 102 GLN QG 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 103 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0
1 105 GLN QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 GLN QG 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.058 0 0
1 107 SER QB 94 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 108 HIS QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 110 TYR QB 93 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 111 ARG QD 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0
1 112 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 20 12 no 0.000 0 0
1 114 TYR QB 41 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 119 LYS QB 24 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.075 0 0
1 119 LYS QE 14 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.074 0 0
1 119 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.045 0 0
1 120 ASP QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 ASP QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 123 GLN QB 53 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 123 GLN QE 92 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.051 0 0
1 123 GLN QG 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 ASP QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 125 TYR QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 ILE QG 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 128 ASP QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 HIS QB 91 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 131 ILE QG 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 TYR QB 90 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 135 LEU QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 136 LEU QD 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 137 ASN QD 40 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.056 0 0
1 138 PRO QB 35 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.064 0 0
1 138 PRO QD 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 139 ASP QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 140 GLY QA 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 141 LEU QB 51 no 0.0 0.0 0.000 0.000 0.000 8 4 no 0.056 0 0
1 141 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 144 ASP QB 113 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 146 TYR QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 150 ARG QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0
1 150 ARG QD 47 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.060 0 0
1 150 ARG QG 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 151 SER QB 109 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.112 0 0
1 155 ILE QG 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 156 SER QB 26 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.023 0 0
1 157 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 158 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 159 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 160 ARG QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 161 ARG QB 89 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.020 0 0
1 161 ARG QD 33 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.061 0 0
1 162 HIS QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 163 MET QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 163 MET QG 46 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.048 0 0
1 166 PHE QB 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.026 0 0
1 167 ARG QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 167 ARG QD 106 no 96.8 0.0 0.000 0.001 0.001 4 0 no 0.070 0 0
1 168 SER QB 29 no 0.0 0.0 0.000 0.000 0.000 10 0 no 0.058 0 0
1 169 VAL QG 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 170 LEU QD 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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