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 |
|
|
460972 |
2d8i   |
11215 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2d8i
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 107
_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 20
_Stereo_assign_list.Total_e_low_states 0.001
_Stereo_assign_list.Total_e_high_states 257.696
_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 9 ILE QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ILE QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 PRO QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.014 0 0
1 14 LYS QE 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 14 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0
1 15 VAL QG 12 no 100.0 100.0 0.561 0.561 0.000 19 8 no 0.011 0 0
1 17 GLN QB 38 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.005 0 0
1 17 GLN QE 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 SER QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 19 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 20 HIS QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 ILE QG 17 no 100.0 100.0 0.627 0.627 0.000 15 2 no 0.011 0 0
1 22 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.001 0 0
1 23 LYS QD 47 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.024 0 0
1 23 LYS QE 37 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.009 0 0
1 23 LYS QG 35 no 100.0 100.0 1.210 1.210 0.000 11 2 no 0.011 0 0
1 24 SER QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 TYR QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 PHE QB 13 no 100.0 100.0 1.926 1.926 0.000 18 8 no 0.000 0 0
1 34 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 35 LEU QB 42 no 100.0 100.0 0.649 0.649 0.000 9 4 no 0.000 0 0
1 35 LEU QD 10 no 100.0 100.0 10.388 10.388 0.000 21 7 no 0.003 0 0
1 36 SER QB 33 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.006 0 0
1 37 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.001 0 0
1 38 VAL QG 9 no 100.0 100.0 25.090 25.090 0.000 21 2 no 0.001 0 0
1 39 GLU QB 40 no 100.0 100.0 2.615 2.615 0.000 9 2 no 0.000 0 0
1 39 GLU QG 14 no 100.0 100.0 1.497 1.497 0.000 17 4 no 0.013 0 0
1 40 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 41 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.012 0 0
1 44 ARG QD 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 44 ARG QG 39 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.007 0 0
1 45 ARG QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 ARG QD 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 ARG QG 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 46 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.005 0 0
1 46 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.044 0 0
1 47 TYR QB 57 no 100.0 100.0 2.044 2.044 0.000 7 2 no 0.000 0 0
1 48 VAL QG 2 no 100.0 100.0 42.912 42.912 0.000 37 9 no 0.006 0 0
1 49 ASN QB 54 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.007 0 0
1 51 VAL QG 1 no 100.0 100.0 22.326 22.326 0.000 39 8 no 0.020 0 0
1 52 LYS QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 52 LYS QG 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 56 LEU QB 27 no 100.0 100.0 2.297 2.297 0.000 13 4 no 0.006 0 0
1 56 LEU QD 6 no 100.0 100.0 11.680 11.680 0.000 27 4 no 0.018 0 0
1 58 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 59 LYS QD 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 60 LYS QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 60 LYS QD 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.068 0 0
1 60 LYS QE 52 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 60 LYS QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LEU QB 28 no 100.0 100.0 0.938 0.938 0.000 13 5 no 0.000 0 0
1 62 LEU QD 5 no 100.0 100.0 8.269 8.269 0.000 33 16 no 0.017 0 0
1 63 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.001 0 0
1 67 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 68 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 69 LEU QB 95 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 69 LEU QD 8 no 100.0 100.0 13.316 13.316 0.000 22 4 no 0.005 0 0
1 70 GLU QB 25 no 100.0 100.0 3.894 3.894 0.000 13 1 no 0.000 0 0
1 71 ILE QG 36 no 100.0 100.0 2.071 2.071 0.000 10 1 no 0.002 0 0
1 72 ASN QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 ASN QD 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 ASN QD 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 ARG QB 11 no 100.0 100.0 0.638 0.638 0.000 19 4 no 0.002 0 0
1 74 ARG QG 51 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 77 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 79 LEU QB 18 no 100.0 100.0 1.505 1.505 0.000 15 3 no 0.018 0 0
1 79 LEU QD 3 no 100.0 100.0 16.126 16.126 0.000 37 11 no 0.003 0 0
1 80 ASN QD 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 83 MET QB 50 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.011 0 0
1 83 MET QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 84 LEU QB 29 no 100.0 100.0 3.384 3.384 0.000 12 3 no 0.017 0 0
1 84 LEU QD 20 no 100.0 100.0 17.501 17.501 0.000 15 5 no 0.001 0 0
1 85 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 87 PHE QB 16 no 100.0 100.0 2.149 2.149 0.000 15 2 no 0.000 0 0
1 88 LEU QB 26 no 100.0 100.0 0.899 0.899 0.000 13 4 no 0.000 0 0
1 88 LEU QD 15 no 100.0 100.0 7.324 7.324 0.000 16 4 no 0.000 0 0
1 89 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 90 GLN QB 41 no 100.0 100.0 0.918 0.918 0.000 9 4 no 0.027 0 0
1 90 GLN QE 76 no 100.0 100.0 1.670 1.670 0.000 4 0 no 0.002 0 0
1 91 PRO QD 31 no 100.0 100.0 0.686 0.686 0.000 12 4 no 0.000 0 0
1 92 SER QB 19 no 100.0 100.0 0.409 0.409 0.000 15 4 no 0.019 0 0
1 93 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 93 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.001 0 0
1 94 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 95 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 95 LEU QD 7 no 100.0 100.0 17.715 17.715 0.000 27 9 no 0.005 0 0
1 96 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 96 LEU QD 70 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 97 VAL QG 4 no 100.0 100.0 30.689 30.689 0.000 35 12 no 0.008 0 0
1 98 ARG QB 94 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.005 0 0
1 98 ARG QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 100 TYR QB 69 no 100.0 100.0 0.357 0.357 0.000 6 4 no 0.000 0 0
1 101 PRO QB 58 no 100.0 100.0 0.872 0.872 0.000 7 4 no 0.023 0 0
1 101 PRO QD 24 no 100.0 100.0 0.545 0.545 0.000 14 8 no 0.006 0 0
1 102 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 103 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 LEU QD 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 104 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 VAL QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 GLY QA 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
stop_
save_
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