NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
538425 |
2lfw   |
17784 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lfw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 153
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 2.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 0.189
_Stereo_assign_list.Total_e_high_states 8.982
_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 3 LEU QB 107 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 3 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 4 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 5 GLN QB 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 GLN QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 GLN QG 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 7 LEU QB 41 no 100.0 100.0 0.309 0.309 0.000 8 2 no 0.000 0 0
1 7 LEU QD 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 PRO QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 PRO QD 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 PRO QG 99 no 100.0 100.0 1.073 1.073 0.000 4 0 no 0.000 0 0
1 10 HIS QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 11 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.000 0 0
1 12 PRO QD 45 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 12 PRO QG 152 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 13 PHE QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LEU QB 31 no 26.7 100.0 0.001 0.001 0.000 9 2 no 0.000 0 0
1 14 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 17 TYR QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 GLY QA 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LEU QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.003 0 0
1 24 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 GLN QG 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 ASN QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 GLN QB 65 no 100.0 100.0 0.282 0.282 0.000 6 0 no 0.000 0 0
1 27 GLN QE 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLN QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 ASP QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LYS QD 23 no 53.3 100.0 0.098 0.098 0.000 12 0 no 0.000 0 0
1 30 LYS QE 15 no 93.3 100.0 0.006 0.006 0.000 14 2 no 0.000 0 0
1 30 LYS QG 104 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 31 TYR QB 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 32 VAL QG 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 33 ARG QB 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 33 ARG QD 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 ARG QG 10 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 36 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 37 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 40 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 43 PRO QB 69 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 43 PRO QD 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 43 PRO QG 48 no 100.0 100.0 0.902 0.902 0.000 7 0 no 0.000 0 0
1 45 GLN QE 36 yes 100.0 100.0 0.137 0.137 0.000 8 0 no 0.000 0 0
1 45 GLN QG 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 PHE QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ARG QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 ASP QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ASP QB 6 no 100.0 100.0 0.169 0.169 0.000 19 2 no 0.000 0 0
1 52 PRO QB 153 no 100.0 100.0 0.117 0.117 0.000 1 0 no 0.000 0 0
1 52 PRO QD 103 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 53 ARG QD 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 28 4 no 0.000 0 0
1 56 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 57 TYR QB 68 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 58 ARG QD 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 MET QB 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 59 MET QG 21 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 60 PHE QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 GLN QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 GLN QE 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ILE QG 29 no 100.0 100.0 0.894 0.894 0.000 10 0 no 0.000 0 0
1 64 TRP QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 ASN QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 ASN QD 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 ASP QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 GLN QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 GLN QE 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 GLY QA 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 VAL QG 3 no 100.0 100.0 0.273 0.273 0.000 22 0 no 0.000 0 0
1 88 ARG QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 ARG QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 LEU QD 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 ARG QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 MET QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 MET QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 100 GLN QE 106 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 102 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 103 LEU QD 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 107 MET QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 113 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 114 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 117 TYR QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 119 ILE QG 11 no 100.0 0.0 0.000 0.000 0.000 15 4 no 0.000 0 0
1 120 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 121 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 122 ASP QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 GLU QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 126 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 127 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 127 GLU QG 28 no 100.0 100.0 0.033 0.033 0.000 10 0 no 0.000 0 0
1 129 LEU QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 130 VAL QG 7 no 100.0 100.0 1.089 1.089 0.000 17 0 no 0.000 0 0
1 132 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 134 LEU QB 102 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 134 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 136 GLU QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 137 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 139 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 140 GLN QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 140 GLN QE 33 yes 100.0 100.0 0.759 0.759 0.000 8 0 no 0.000 0 0
1 140 GLN QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 148 PRO QD 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 4 LEU QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 5 PRO QD 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 7 ASN QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 21 VAL QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 26 ARG QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 26 ARG QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 27 ASP QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 28 MET QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 28 MET QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 29 GLY QA 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 32 LEU QD 5 no 100.0 0.0 0.000 0.001 0.001 20 4 no 0.088 0 0
2 34 SER QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 37 GLN QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 37 GLN QE 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 38 LYS QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 42 GLU QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 43 GLN QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 44 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 27 10 no 0.000 0 0
2 45 PRO QD 105 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 45 PRO QG 151 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 46 ASP QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 47 GLU QG 9 no 93.3 100.0 0.633 0.633 0.000 16 2 no 0.000 0 0
2 49 LEU QB 49 no 100.0 83.4 0.947 1.136 0.189 7 1 no 0.000 0 0
2 49 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 50 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 51 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
2 52 LEU QB 50 no 100.0 100.0 0.725 0.725 0.000 7 2 no 0.000 0 0
2 52 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
2 53 ASN QB 47 no 40.0 100.0 0.077 0.077 0.000 7 0 no 0.000 0 0
2 53 ASN QD 101 yes 100.0 100.0 0.199 0.199 0.000 4 1 no 0.000 0 0
2 54 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 55 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 57 LEU QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 58 GLU QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 58 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 59 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 60 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 61 PRO QD 32 no 93.3 100.0 0.069 0.069 0.000 9 4 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Friday, May 3, 2024 6:49:05 PM GMT (wattos1)