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 |
|
|
440266 |
2k8e   |
15943 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k8e
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 82
_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 0.117
_Stereo_assign_list.Total_e_high_states 32.178
_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 15 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 MET QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 MET QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLY QA 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 TRP QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 PHE QB 4 no 100.0 99.1 1.505 1.519 0.013 20 5 no 0.212 0 0
1 22 GLU QB 25 no 100.0 100.0 1.926 1.926 0.000 7 1 no 0.000 0 0
1 23 LEU QB 8 no 80.0 97.0 0.213 0.219 0.007 16 5 no 0.186 0 0
1 23 LEU QD 9 no 100.0 0.0 0.000 0.007 0.007 16 6 no 0.159 0 0
1 24 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 LYS QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 LYS QE 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLN QB 22 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 31 PHE QB 7 no 100.0 100.0 1.639 1.639 0.001 17 3 no 0.068 0 0
1 32 ARG QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.063 0 0
1 33 PHE QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 VAL QG 3 no 100.0 99.9 5.904 5.912 0.008 24 3 no 0.203 0 0
1 35 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 35 LEU QD 14 no 0.0 0.0 0.000 0.059 0.059 10 4 no 0.303 0 0
1 36 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LYS QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LYS QE 52 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 38 GLY QA 17 no 100.0 99.6 0.555 0.558 0.002 9 0 no 0.099 0 0
1 39 ASN QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 41 GLU QG 20 no 0.0 0.0 0.000 0.003 0.003 8 0 no 0.160 0 0
1 44 LEU QB 15 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 44 LEU QD 1 no 100.0 100.0 4.115 4.115 0.000 33 14 no 0.014 0 0
1 47 GLU QG 29 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.216 0 0
1 48 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 48 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.078 0 0
1 49 TYR QB 18 no 100.0 100.0 1.312 1.312 0.000 9 1 no 0.034 0 0
1 52 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 GLU QB 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 56 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 61 SER QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 VAL QG 2 no 100.0 100.0 9.468 9.469 0.002 24 2 no 0.120 0 0
1 63 ARG QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.043 0 0
1 65 ASN QB 21 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 67 PRO QD 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 PRO QG 36 no 100.0 100.0 2.137 2.137 0.000 5 0 no 0.000 0 0
1 69 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 TYR QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 GLY QA 35 no 90.0 100.0 0.193 0.193 0.000 5 0 no 0.000 0 0
1 81 LYS QB 13 no 100.0 100.0 1.278 1.278 0.000 11 2 no 0.000 0 0
1 81 LYS QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 PHE QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 TYR QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 PHE QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 ASN QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 86 LEU QB 5 no 100.0 100.0 0.858 0.858 0.000 18 7 no 0.046 0 0
1 86 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 94 ILE QG 24 no 80.0 100.0 0.131 0.131 0.000 7 1 no 0.009 0 0
1 95 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 96 SER QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 GLN QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 GLN QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 MET QB 51 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 99 MET QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 GLN QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 109 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 SER QB 12 no 5.0 82.5 0.000 0.000 0.000 11 0 no 0.041 0 0
1 113 VAL QG 6 no 100.0 0.0 0.000 0.001 0.001 18 8 no 0.122 0 0
1 114 LYS QD 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 ASN QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 GLY QA 16 no 100.0 99.8 0.828 0.829 0.001 9 0 no 0.163 0 0
1 120 GLN QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 GLN QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 VAL QG 11 no 100.0 0.0 0.000 0.008 0.008 14 4 no 0.212 0 0
1 123 LYS QE 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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