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 |
|
|
417144 |
2dmb   |
10325 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2dmb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 94
_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 0.011
_Stereo_assign_list.Total_e_high_states 197.492
_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 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 ASP QB 28 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.017 0 0
1 12 SER QB 72 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.015 0 0
1 13 LYS QB 21 no 100.0 100.0 1.208 1.208 0.000 15 0 no 0.007 0 0
1 13 LYS QG 24 no 100.0 100.0 1.665 1.665 0.000 15 4 no 0.009 0 0
1 14 CYS QB 53 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.005 0 0
1 15 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.033 0 0
1 15 LEU QD 71 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 18 GLY QA 26 no 100.0 100.0 1.110 1.110 0.000 15 8 no 0.000 0 0
1 19 PRO QB 74 no 100.0 100.0 1.319 1.319 0.000 5 2 no 0.000 0 0
1 19 PRO QD 94 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 19 PRO QG 47 no 100.0 100.0 2.549 2.549 0.000 9 6 no 0.006 0 0
1 20 GLY QA 14 no 100.0 100.0 0.760 0.760 0.000 18 7 no 0.006 0 0
1 21 ILE QG 44 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 23 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 25 VAL QG 11 no 100.0 100.0 14.552 14.552 0.000 19 3 no 0.000 0 0
1 26 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 GLY QA 83 no 100.0 100.0 1.328 1.328 0.000 4 0 no 0.000 0 0
1 29 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 VAL QG 12 no 100.0 100.0 3.987 3.988 0.000 19 7 no 0.078 0 0
1 32 GLY QA 30 no 100.0 100.0 1.236 1.236 0.000 13 0 no 0.002 0 0
1 33 PHE QB 10 no 100.0 100.0 2.026 2.026 0.000 20 6 no 0.004 0 0
1 34 VAL QG 20 no 100.0 100.0 9.613 9.613 0.000 15 0 no 0.002 0 0
1 35 VAL QG 8 no 100.0 100.0 17.596 17.596 0.000 21 4 no 0.001 0 0
1 36 ASP QB 16 no 100.0 100.0 3.380 3.380 0.000 16 2 no 0.023 0 0
1 38 LYS QB 37 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.118 0 0
1 38 LYS QD 70 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.064 0 0
1 38 LYS QE 73 no 100.0 0.0 0.000 0.001 0.001 6 6 no 0.118 0 0
1 38 LYS QG 35 no 100.0 100.0 1.317 1.317 0.000 12 2 no 0.003 0 0
1 41 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 43 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.012 0 0
1 44 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0
1 45 VAL QG 2 no 100.0 100.0 16.767 16.767 0.000 29 9 no 0.000 0 0
1 47 CYS QB 27 no 100.0 100.0 2.217 2.217 0.000 14 4 no 0.000 0 0
1 49 VAL QG 7 no 100.0 100.0 16.511 16.511 0.000 21 4 no 0.003 0 0
1 50 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.006 0 0
1 50 LEU QD 69 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 52 PRO QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 PRO QD 33 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 52 PRO QG 22 no 100.0 100.0 0.956 0.956 0.000 15 2 no 0.001 0 0
1 53 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 56 GLU QG 59 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.084 0 0
1 58 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 58 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0
1 61 VAL QG 6 no 100.0 100.0 15.495 15.495 0.000 23 8 no 0.000 0 0
1 62 ILE QG 41 no 100.0 100.0 0.640 0.640 0.000 10 0 no 0.000 0 0
1 63 GLU QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ASN QB 32 no 100.0 99.5 1.295 1.302 0.006 13 1 no 0.097 0 0
1 64 ASN QD 31 no 100.0 100.0 2.065 2.065 0.000 13 1 no 0.016 0 0
1 65 GLU QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 TYR QB 5 no 100.0 100.0 1.974 1.974 0.000 23 7 no 0.001 0 0
1 70 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.044 0 0
1 71 ILE QG 25 no 100.0 100.0 0.317 0.317 0.000 15 5 no 0.000 0 0
1 72 PHE QB 50 no 100.0 100.0 2.134 2.134 0.000 8 0 no 0.003 0 0
1 77 LYS QB 68 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.001 0 0
1 78 PRO QB 46 no 100.0 100.0 0.069 0.069 0.000 9 0 no 0.000 0 0
1 78 PRO QD 23 no 100.0 100.0 1.201 1.201 0.000 15 4 no 0.035 0 0
1 79 GLY QA 86 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 81 TYR QB 15 no 100.0 100.0 1.060 1.060 0.000 17 7 no 0.004 0 0
1 82 VAL QG 3 no 100.0 100.0 22.166 22.166 0.000 24 6 no 0.001 0 0
1 83 ILE QG 29 no 100.0 100.0 0.884 0.884 0.000 14 6 no 0.000 0 0
1 84 TYR QB 49 no 100.0 100.0 1.170 1.170 0.000 8 0 no 0.000 0 0
1 85 VAL QG 9 no 100.0 100.0 13.938 13.938 0.000 20 3 no 0.000 0 0
1 86 ARG QB 18 no 100.0 100.0 0.859 0.859 0.000 16 5 no 0.007 0 0
1 86 ARG QD 54 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 86 ARG QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 87 PHE QB 34 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 88 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 89 GLY QA 55 no 100.0 100.0 1.793 1.793 0.000 7 5 no 0.000 0 0
1 90 VAL QG 45 no 100.0 100.0 1.150 1.150 0.000 9 0 no 0.012 0 0
1 91 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.034 0 0
1 92 ILE QG 13 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.004 0 0
1 93 PRO QD 38 no 100.0 100.0 1.324 1.324 0.000 11 2 no 0.000 0 0
1 93 PRO QG 67 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.015 0 0
1 94 ASN QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 94 ASN QD 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 SER QB 4 no 100.0 100.0 2.474 2.474 0.000 24 8 no 0.038 0 0
1 96 PRO QB 42 no 100.0 100.0 0.373 0.373 0.000 10 2 no 0.000 0 0
1 97 PHE QB 17 no 100.0 100.0 0.781 0.781 0.000 16 4 no 0.011 0 0
1 99 VAL QG 1 no 100.0 100.0 24.221 24.221 0.000 29 8 no 0.004 0 0
1 100 MET QB 39 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.001 0 0
1 100 MET QG 48 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 103 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 105 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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