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 |
|
|
416682 |
2dk9   |
7058 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2dk9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 124
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.6
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.388
_Stereo_assign_list.Total_e_high_states 15.487
_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 11 SER QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLY QA 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 GLN QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 GLN QE 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 18 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 19 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 ARG QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ARG QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 CYS QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 GLU QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 24 GLU QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLN QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 GLN QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 TYR QB 40 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 29 TYR QD 4 yes 100.0 100.0 6.475 6.475 0.000 11 2 no 0.019 0 0
1 29 TYR QE 78 yes 100.0 100.0 2.098 2.098 0.000 3 0 no 0.000 0 0
1 30 PRO QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 PRO QD 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 VAL QG 15 no 100.0 50.0 0.000 0.000 0.000 7 0 no 0.005 0 0
1 33 HIS QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 VAL QG 3 no 100.0 100.0 1.238 1.238 0.000 12 0 no 0.000 0 0
1 35 SER QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ASP QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 37 LEU QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LEU QD 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 SER QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 TRP QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 LEU QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LEU QD 29 no 5.0 79.6 0.000 0.000 0.000 6 0 no 0.019 0 0
1 47 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 LEU QD 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 CYS QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 50 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 51 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 52 TYR QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ARG QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 53 ARG QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 LEU QD 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 GLN QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 GLN QE 61 no 65.0 100.0 0.657 0.657 0.000 4 0 no 0.000 0 0
1 56 PRO QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 PRO QD 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0
1 57 GLY QA 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LEU QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LEU QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LEU QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LEU QD 77 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 60 GLU QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 GLU QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 PRO QD 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 PRO QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 62 SER QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLU QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LEU QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 GLN QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 LEU QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LEU QD 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 GLY QA 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 LEU QD 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 GLU QG 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 TRP QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 77 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 78 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 79 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.007 0 0
1 81 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 ASN QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 84 LEU QD 21 no 5.0 100.0 0.010 0.010 0.000 6 0 no 0.003 0 0
1 85 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 ILE QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 PRO QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 90 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 91 SER QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 GLN QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 GLN QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 VAL QG 10 no 5.0 100.0 0.043 0.043 0.000 8 0 no 0.000 0 0
1 96 VAL QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 SER QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 PRO QD 14 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 102 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 LEU QD 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 104 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 105 ILE QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 TYR QB 9 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 107 TYR QE 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 108 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 109 SER QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 HIS QB 8 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 111 PHE QB 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 111 PHE QE 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 HIS QB 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 113 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 115 PHE QB 41 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 115 PHE QD 1 no 95.0 92.2 4.576 4.964 0.388 13 4 yes 1.945 2 4
1 116 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 116 LYS QD 124 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 116 LYS QG 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 117 SER QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 MET QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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