Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
597211 | 2mzr RC | 25497 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mzr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 53
_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 0.011
_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 12 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 14 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 SER QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ILE QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 VAL QG 5 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.079 0 0
1 27 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 33 PRO QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 PRO QD 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 34 GLU QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ASP QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 36 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 36 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.033 0 0
1 39 PHE QB 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 PHE QB 6 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 42 GLN QE 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 42 GLN QG 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.059 0 0
1 43 ILE QG 8 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 45 LYS QD 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LYS QG 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 VAL QG 2 no 100.0 0.0 0.000 0.003 0.003 22 4 no 0.064 0 0
1 47 VAL QG 4 no 95.0 0.0 0.000 0.003 0.003 14 4 no 0.107 0 0
1 48 ARG QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 VAL QG 1 no 0.0 0.0 0.000 0.000 0.000 28 8 no 0.024 0 0
1 65 GLU QB 24 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.017 0 0
1 65 GLU QG 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 66 PHE QB 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 ASN QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 ASN QD 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.075 0 0
1 71 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 72 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 ASP QB 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 ARG QD 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 ARG QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ARG QG 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 GLN QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 GLN QG 34 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.083 0 0
1 79 TYR QB 7 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.021 0 0
1 80 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 PHE QB 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 PHE QB 10 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 85 MET QG 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 87 ARG QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
1 87 ARG QD 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 ARG QG 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 LYS QD 12 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.101 0 0
1 89 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 91 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 92 ARG QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_