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 |
|
|
463850 |
2yrl   |
11231 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2yrl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 99
_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 0.002
_Stereo_assign_list.Total_e_high_states 153.625
_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 8 GLN QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 8 GLN QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 10 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 12 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.004 0 0
1 13 PRO QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 PRO QD 69 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.004 0 0
1 13 PRO QG 66 no 100.0 100.0 0.752 0.752 0.000 6 2 no 0.000 0 0
1 14 ASP QB 34 no 100.0 100.0 3.154 3.154 0.000 12 2 no 0.004 0 0
1 15 LYS QD 65 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.003 0 0
1 15 LYS QE 99 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 15 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 16 GLU QB 49 no 100.0 100.0 0.864 0.864 0.000 9 0 no 0.000 0 0
1 16 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.007 0 0
1 17 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 19 LEU QB 5 no 100.0 100.0 1.807 1.807 0.000 24 6 no 0.000 0 0
1 19 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.009 0 0
1 20 PRO QD 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 PRO QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 VAL QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0
1 27 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.004 0 0
1 28 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.005 0 0
1 30 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 31 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 34 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LYS QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0
1 38 ILE QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 SER QB 52 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.020 0 0
1 40 TYR QB 28 no 100.0 100.0 1.693 1.693 0.000 13 0 no 0.000 0 0
1 41 LEU QB 25 no 100.0 100.0 0.895 0.895 0.000 14 4 no 0.000 0 0
1 41 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.001 0 0
1 42 TRP QB 11 no 100.0 100.0 3.559 3.559 0.000 19 4 no 0.000 0 0
1 43 GLU QB 48 no 100.0 100.0 1.806 1.806 0.000 9 0 no 0.000 0 0
1 43 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.001 0 0
1 44 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 44 LYS QD 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 44 LYS QE 51 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 44 LYS QG 22 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 46 GLN QB 44 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 46 GLN QE 98 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.001 0 0
1 47 GLY QA 9 no 100.0 99.9 1.050 1.051 0.001 20 10 no 0.049 0 0
1 48 PRO QB 54 no 100.0 100.0 1.734 1.734 0.000 7 2 no 0.049 0 0
1 48 PRO QD 30 no 100.0 100.0 1.150 1.150 0.000 13 7 no 0.008 0 0
1 48 PRO QG 50 no 100.0 100.0 2.238 2.238 0.000 9 5 no 0.000 0 0
1 49 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 52 GLN QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 LEU QB 24 no 100.0 100.0 2.261 2.261 0.000 14 4 no 0.000 0 0
1 53 LEU QD 2 no 100.0 100.0 10.644 10.644 0.000 45 10 no 0.013 0 0
1 54 GLU QB 39 no 100.0 100.0 1.282 1.282 0.000 11 1 no 0.004 0 0
1 54 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.001 0 0
1 55 ASN QB 33 no 100.0 100.0 3.477 3.477 0.000 12 1 no 0.004 0 0
1 55 ASN QD 85 no 100.0 100.0 2.235 2.235 0.000 3 2 no 0.001 0 0
1 57 ASN QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 60 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.020 0 0
1 63 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 22 0 no 0.011 0 0
1 65 GLY QA 84 no 100.0 100.0 2.657 2.657 0.000 3 0 no 0.005 0 0
1 66 LEU QB 7 no 100.0 100.0 0.833 0.833 0.000 21 9 no 0.000 0 0
1 66 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 18 10 no 0.000 0 0
1 67 GLN QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 GLN QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 68 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.004 0 0
1 69 GLY QA 29 no 100.0 100.0 1.488 1.488 0.000 13 4 no 0.076 0 0
1 71 TYR QB 13 no 100.0 100.0 2.712 2.712 0.000 19 5 no 0.001 0 0
1 72 VAL QG 4 no 100.0 100.0 30.516 30.516 0.000 30 7 no 0.004 0 0
1 73 PHE QB 12 no 100.0 100.0 1.483 1.483 0.000 19 5 no 0.000 0 0
1 75 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 75 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.006 0 0
1 77 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.006 0 0
1 78 LYS QB 14 no 100.0 100.0 3.945 3.945 0.000 18 4 no 0.020 0 0
1 78 LYS QG 10 no 100.0 100.0 3.235 3.235 0.000 19 4 no 0.006 0 0
1 79 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 80 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 ARG QD 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 ARG QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 ASN QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 83 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.054 0 0
1 84 GLN QG 45 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.007 0 0
1 86 GLN QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 GLN QE 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 GLN QG 41 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.001 0 0
1 87 SER QB 31 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 88 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.004 0 0
1 89 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 90 ASN QB 63 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 91 VAL QG 1 no 100.0 100.0 24.902 24.902 0.000 52 18 no 0.000 0 0
1 92 ILE QG 21 no 100.0 100.0 2.057 2.057 0.000 16 1 no 0.000 0 0
1 93 VAL QG 3 no 100.0 100.0 39.197 39.197 0.000 44 9 no 0.001 0 0
1 94 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 96 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 98 GLY QA 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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