NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
428775 |
2iem   |
6786 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2iem
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 1
_Stereo_assign_list.Deassign_percentage 0.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.186
_Stereo_assign_list.Total_e_high_states 19.465
_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 7 HIS QB 135 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 VAL QG 2 no 100.0 100.0 3.249 3.249 0.000 24 5 no 0.000 0 0
1 11 PRO QG 169 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 13 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.014 0 0
1 15 LEU QD 92 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 17 GLY QA 160 no 100.0 100.0 0.003 0.003 0.000 3 0 no 0.133 0 0
1 18 ARG QD 118 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 18 ARG QG 62 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 23 PRO QB 154 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 24 VAL QG 7 no 100.0 100.0 0.113 0.113 0.000 15 0 no 0.000 0 0
1 27 LEU QB 14 no 20.0 99.8 0.076 0.076 0.000 14 4 no 0.041 0 0
1 27 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 28 HIS QB 84 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 30 VAL QG 1 no 100.0 100.0 1.139 1.139 0.000 25 5 no 0.000 0 0
1 33 HIS QB 134 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.062 0 0
1 37 ASN QB 153 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 VAL QG 12 no 100.0 100.0 2.553 2.553 0.000 14 0 no 0.000 0 0
1 41 GLY QA 152 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 MET QB 61 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 42 MET QG 60 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 43 GLU QB 117 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 43 GLU QG 116 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 44 ILE QG 11 no 100.0 77.0 0.000 0.000 0.000 14 0 no 0.031 0 0
1 46 ILE QG 49 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 47 PHE QB 133 no 45.0 99.8 0.018 0.018 0.000 6 0 no 0.023 0 0
1 49 MET QB 59 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 49 MET QG 58 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 50 GLY QA 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 CYS QB 151 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 VAL QG 42 no 95.0 100.0 0.491 0.491 0.000 11 0 no 0.000 0 0
1 56 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.079 0 0
1 56 GLU QG 115 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 57 ARG QB 39 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 57 ARG QD 64 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 57 ARG QG 63 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 58 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 58 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 21 8 no 0.000 0 0
1 60 TRP QB 44 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 61 GLN QB 85 no 100.0 100.0 0.008 0.008 0.000 9 4 no 0.214 0 0
1 61 GLN QG 43 no 10.0 39.8 0.001 0.002 0.001 11 4 no 0.086 0 0
1 62 LEU QD 91 no 25.0 100.0 0.157 0.157 0.000 8 0 no 0.000 0 0
1 63 PRO QB 38 no 100.0 99.6 0.041 0.041 0.000 12 8 no 0.049 0 0
1 63 PRO QD 121 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 63 PRO QG 83 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 64 GLY QA 10 no 25.0 99.5 0.035 0.035 0.000 14 0 no 0.040 0 0
1 65 VAL QG 13 no 100.0 100.0 1.081 1.081 0.000 14 2 no 0.000 0 0
1 66 TYR QB 125 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.021 0 0
1 71 GLY QA 150 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 GLY QA 159 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 80 PRO QB 82 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 80 PRO QD 120 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 80 PRO QG 81 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 83 ARG QB 37 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.063 0 0
1 83 ARG QD 80 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 83 ARG QG 36 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 84 GLU QG 132 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 85 VAL QG 4 no 100.0 100.0 0.287 0.287 0.000 22 2 no 0.000 0 0
1 88 GLY QA 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 ASP QB 126 no 80.0 86.3 1.042 1.208 0.166 7 2 yes 1.821 1 1
1 91 GLY QA 161 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 92 HIS QB 50 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 94 GLU QG 131 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 97 ARG QB 35 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 97 ARG QD 79 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 97 ARG QG 34 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 98 ILE QG 22 no 100.0 99.8 1.563 1.566 0.003 12 0 no 0.203 0 0
1 99 VAL QG 164 no 100.0 100.0 1.338 1.338 0.000 2 0 no 0.000 0 0
1 101 ASP QB 41 no 35.0 100.0 0.369 0.369 0.000 11 0 no 0.011 0 0
1 102 PRO QD 138 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 102 PRO QG 114 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 104 VAL QG 163 no 100.0 100.0 1.068 1.068 0.000 2 0 no 0.000 0 0
1 105 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 106 SER QB 158 no 80.0 100.0 0.015 0.015 0.000 3 0 no 0.000 0 0
1 107 TYR QB 137 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 108 GLU QB 113 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 108 GLU QG 112 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 109 GLN QB 90 no 70.0 77.5 0.001 0.001 0.000 8 0 no 0.074 0 0
1 110 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 110 LEU QD 3 no 100.0 100.0 2.009 2.009 0.000 23 7 no 0.000 0 0
1 111 LEU QD 168 no 75.0 100.0 0.070 0.070 0.000 1 0 no 0.000 0 0
1 112 GLN QB 111 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 112 GLN QG 110 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 113 VAL QG 40 no 75.0 100.0 0.176 0.176 0.000 11 0 no 0.000 0 0
1 115 TRP QB 149 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 116 GLU QB 109 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 116 GLU QG 108 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 117 ASN QB 23 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 118 HIS QB 148 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 119 ASP QB 147 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 120 PRO QB 78 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 120 PRO QD 119 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 120 PRO QG 77 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 123 GLY QA 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 GLN QB 107 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 126 GLN QG 106 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 131 GLY QA 130 no 100.0 98.4 0.455 0.462 0.008 6 0 no 0.142 0 0
1 133 GLN QB 105 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 133 GLN QG 104 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 134 TYR QB 146 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 138 ILE QG 21 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 140 PRO QB 76 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 140 PRO QD 75 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 140 PRO QG 74 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 143 PRO QB 73 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 143 PRO QD 72 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 143 PRO QG 71 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 144 GLU QB 155 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 144 GLU QG 93 no 80.0 100.0 0.046 0.046 0.000 8 2 no 0.009 0 0
1 145 GLN QB 103 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 145 GLN QG 102 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 146 ASP QB 20 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 150 ARG QB 9 no 50.0 99.8 0.095 0.096 0.000 15 8 no 0.054 0 0
1 150 ARG QD 33 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.020 0 0
1 150 ARG QG 32 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 152 SER QB 145 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 153 LEU QD 6 no 100.0 100.0 1.240 1.240 0.000 16 0 no 0.000 0 0
1 156 PHE QB 157 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 157 GLN QB 101 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 157 GLN QG 100 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 161 LEU QB 19 no 100.0 100.0 0.170 0.170 0.000 12 0 no 0.002 0 0
1 161 LEU QD 167 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 164 ASP QB 124 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.019 0 0
1 166 ASP QB 89 no 95.0 83.3 0.002 0.002 0.000 8 0 no 0.107 0 0
1 167 ARG QB 31 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 167 ARG QD 30 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 167 ARG QG 29 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 169 ILE QG 47 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.118 0 0
1 172 GLU QB 129 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 173 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 175 ASN QB 8 no 55.0 100.0 0.083 0.083 0.000 15 4 no 0.000 0 0
1 175 ASN QD 156 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 178 PRO QB 28 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 178 PRO QD 70 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 178 PRO QG 69 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 180 TYR QB 88 no 100.0 100.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 181 TYR QB 144 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 183 GLU QB 99 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 183 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 184 ASP QB 128 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0
1 185 ASP QB 127 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 186 HIS QB 143 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 187 GLN QB 97 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.052 0 0
1 187 GLN QG 96 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 188 GLN QB 95 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.032 0 0
1 188 GLN QE 123 no 45.0 100.0 0.057 0.057 0.000 7 0 no 0.000 0 0
1 188 GLN QG 94 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 189 TYR QB 142 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 190 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 191 HIS QB 136 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 192 LYS QB 17 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 192 LYS QD 16 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.035 0 0
1 192 LYS QG 15 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.052 0 0
1 193 ASN QD 45 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.032 0 0
1 194 PRO QB 27 no 80.0 100.0 0.006 0.006 0.000 12 8 no 0.000 0 0
1 194 PRO QD 26 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 194 PRO QG 68 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 195 TYR QB 86 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.028 0 0
1 196 GLY QA 141 no 85.0 99.9 0.014 0.014 0.000 4 0 no 0.019 0 0
1 203 ILE QG 18 no 40.0 95.4 0.058 0.060 0.003 12 0 no 0.193 0 0
1 204 GLY QA 140 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 205 VAL QG 122 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 206 SER QB 139 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 207 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 207 LEU QD 54 no 90.0 100.0 0.151 0.151 0.000 10 4 no 0.000 0 0
1 209 PRO QB 67 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 209 PRO QD 66 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 209 PRO QG 65 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 210 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 210 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
stop_
save_
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