NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
398361 |
1ti3   |
6079 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ti3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 118
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.8
_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 0.015
_Stereo_assign_list.Total_e_high_states 24.675
_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 GLU QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.071 0 0
1 5 GLN QB 29 no 100.0 99.9 1.852 1.854 0.001 12 6 no 0.085 0 0
1 5 GLN QE 113 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 5 GLN QG 18 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.039 0 0
1 6 VAL QG 7 no 100.0 100.0 1.630 1.630 0.000 16 2 no 0.000 0 0
1 7 ILE QG 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 CYS QB 50 no 80.0 100.0 0.062 0.062 0.000 9 4 no 0.000 0 0
1 10 HIS QB 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.017 0 0
1 12 VAL QG 12 no 90.0 100.0 0.298 0.298 0.000 14 0 no 0.000 0 0
1 13 ASP QB 58 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.061 0 0
1 15 TRP QB 57 no 70.0 100.0 0.089 0.089 0.000 8 0 no 0.000 0 0
1 16 LYS QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 17 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 19 PHE QB 48 no 15.0 100.0 0.004 0.004 0.000 9 0 no 0.000 0 0
1 20 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 23 LYS QG 74 no 100.0 99.8 1.187 1.190 0.002 7 0 no 0.133 0 0
1 24 GLY QA 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 SER QB 34 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 26 GLN QB 63 no 25.0 100.0 0.001 0.001 0.000 8 3 no 0.000 0 0
1 26 GLN QE 51 no 25.0 100.0 0.001 0.001 0.000 9 5 no 0.000 0 0
1 27 LYS QB 73 no 100.0 0.0 0.000 0.001 0.001 7 0 no 0.084 0 0
1 28 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 13 6 no 0.000 0 0
1 28 LEU QD 11 no 65.0 100.0 0.064 0.064 0.000 15 6 no 0.000 0 0
1 30 VAL QG 38 no 100.0 100.0 1.078 1.078 0.000 10 2 no 0.000 0 0
1 31 VAL QG 13 no 80.0 100.0 0.232 0.232 0.000 14 2 no 0.000 0 0
1 32 ASP QB 86 no 15.0 100.0 0.004 0.004 0.000 6 0 no 0.000 0 0
1 33 PHE QB 26 no 85.0 99.4 0.049 0.049 0.000 12 2 no 0.071 0 0
1 37 TRP QB 107 no 45.0 100.0 0.002 0.002 0.000 5 0 no 0.000 0 0
1 38 CYS QB 116 no 10.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 39 PRO QB 45 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 39 PRO QD 105 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 39 PRO QG 104 no 30.0 100.0 0.002 0.002 0.000 6 4 no 0.000 0 0
1 40 PRO QB 30 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 40 PRO QD 103 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 40 PRO QG 102 no 15.0 100.0 0.001 0.001 0.000 6 4 no 0.000 0 0
1 41 CYS QB 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 42 LYS QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LYS QG 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 MET QB 101 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 43 MET QG 72 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 44 ILE QG 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 PRO QB 32 no 100.0 0.0 0.000 0.000 0.000 11 8 no 0.000 0 0
1 46 PRO QD 100 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 46 PRO QG 99 no 25.0 98.7 0.001 0.001 0.000 6 4 no 0.015 0 0
1 47 ILE QG 24 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 48 PHE QB 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 50 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 LEU QB 16 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 51 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.000 0 0
1 53 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 54 LYS QB 37 no 100.0 100.0 0.458 0.458 0.000 10 2 no 0.004 0 0
1 54 LYS QG 94 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.063 0 0
1 55 PHE QB 93 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.088 0 0
1 56 PRO QB 44 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 56 PRO QD 28 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.119 0 0
1 56 PRO QG 71 no 100.0 99.9 1.020 1.020 0.001 8 4 no 0.056 0 0
1 57 ASN QD 62 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 58 VAL QG 3 no 100.0 100.0 0.558 0.558 0.000 21 6 no 0.000 0 0
1 60 PHE QB 19 no 100.0 100.0 0.157 0.157 0.000 13 2 no 0.000 0 0
1 61 LEU QB 27 no 100.0 100.0 0.002 0.002 0.000 12 4 no 0.084 0 0
1 61 LEU QD 5 no 55.0 100.0 0.020 0.020 0.000 18 4 no 0.000 0 0
1 62 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 VAL QG 21 no 95.0 100.0 0.164 0.164 0.000 13 5 no 0.000 0 0
1 64 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 65 VAL QG 23 no 100.0 100.0 3.933 3.933 0.000 12 0 no 0.000 0 0
1 66 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 LEU QD 4 no 100.0 100.0 3.065 3.065 0.000 19 2 no 0.000 0 0
1 69 LYS QB 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 71 VAL QG 1 no 60.0 100.0 0.089 0.089 0.000 21 1 no 0.000 0 0
1 73 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 73 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 74 GLU QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 GLU QG 49 no 100.0 100.0 0.684 0.684 0.000 9 1 no 0.071 0 0
1 75 TRP QB 79 no 100.0 100.0 0.094 0.094 0.000 6 0 no 0.012 0 0
1 76 ASN QB 69 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.026 0 0
1 76 ASN QD 76 no 100.0 100.0 0.710 0.710 0.000 7 4 no 0.009 0 0
1 77 VAL QG 2 no 100.0 100.0 1.036 1.036 0.000 21 2 no 0.000 0 0
1 78 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 78 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.018 0 0
1 80 MET QB 97 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 80 MET QG 96 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 81 PRO QB 41 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 81 PRO QD 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 PRO QG 68 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 83 PHE QB 36 no 95.0 100.0 0.143 0.143 0.000 10 2 no 0.000 0 0
1 84 ILE QG 106 no 65.0 99.9 0.065 0.065 0.000 5 0 no 0.030 0 0
1 85 PHE QB 52 no 95.0 100.0 0.072 0.072 0.000 8 0 no 0.000 0 0
1 86 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 86 LEU QD 6 no 100.0 100.0 0.928 0.928 0.000 17 5 no 0.000 0 0
1 87 LYS QB 95 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 88 ASP QB 25 no 35.0 99.9 0.077 0.077 0.000 12 2 no 0.034 0 0
1 89 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 90 LYS QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 LEU QB 31 no 5.0 100.0 0.000 0.000 0.000 11 5 no 0.000 0 0
1 91 LEU QD 40 no 5.0 100.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 92 VAL QG 8 no 70.0 100.0 0.086 0.086 0.000 16 4 no 0.000 0 0
1 94 LYS QB 66 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.089 0 0
1 94 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.052 0 0
1 96 VAL QG 9 yes 100.0 100.0 2.515 2.515 0.000 15 2 no 0.000 0 0
1 97 GLY QA 92 no 100.0 100.0 0.000 0.000 0.000 6 2 no 0.050 0 0
1 99 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.084 0 0
1 101 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 102 GLY QA 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.055 0 0
1 103 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 103 LEU QD 10 no 100.0 100.0 2.007 2.007 0.000 15 5 no 0.000 0 0
1 104 PRO QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 PRO QD 17 no 100.0 0.0 0.000 0.000 0.000 14 5 no 0.056 0 0
1 104 PRO QG 64 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.040 0 0
1 106 LEU QB 15 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 106 LEU QD 14 no 70.0 100.0 0.073 0.073 0.000 14 4 no 0.000 0 0
1 107 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 109 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 109 LYS QG 91 no 100.0 100.0 0.120 0.120 0.000 6 2 no 0.000 0 0
1 110 HIS QB 75 no 65.0 96.0 0.025 0.026 0.001 7 2 no 0.089 0 0
stop_
save_
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