Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
451023 | 2rnz RC | 11033 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rnz
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 0.014
_Stereo_assign_list.Total_e_high_states 30.215
_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 14 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 14 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.019 0 0
1 15 VAL QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ILE QG 13 no 100.0 100.0 1.874 1.874 0.000 7 2 no 0.004 0 0
1 28 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LYS QD 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 CYS QB 25 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 31 GLN QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 34 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 35 GLN QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 42 LEU QD 27 no 0.0 0.0 0.000 0.000 0.000 4 4 no 0.006 0 0
1 44 GLU QB 9 no 100.0 100.0 2.077 2.077 0.000 8 2 no 0.006 0 0
1 44 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 ILE QG 4 no 100.0 100.0 4.787 4.787 0.000 11 0 no 0.020 0 0
1 46 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.008 0 0
1 47 SER QB 26 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 49 ASN QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 51 ARG QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 LYS QD 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 PRO QB 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 PRO QD 6 no 100.0 100.0 1.159 1.159 0.000 10 0 no 0.022 0 0
1 54 PRO QG 7 no 100.0 99.1 1.114 1.125 0.011 8 0 no 0.160 0 0
1 55 PRO QD 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 PRO QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 56 LYS QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 56 LYS QE 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 57 PHE QB 2 no 100.0 100.0 2.538 2.539 0.000 16 2 no 0.019 0 0
1 58 TYR QB 17 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 59 VAL QG 1 no 100.0 100.0 12.923 12.923 0.000 25 6 no 0.022 0 0
1 60 HIS QB 19 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.006 0 0
1 62 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.007 0 0
1 67 ARG QB 39 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.125 0 0
1 67 ARG QD 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 69 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 71 TRP QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 72 ILE QG 10 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 76 ARG QD 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.078 0 0
1 76 ARG QG 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 ASN QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 LEU QB 16 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 79 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.012 0 0
1 81 LYS QD 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 GLU QB 14 no 100.0 100.0 1.643 1.643 0.000 6 0 no 0.029 0 0
1 83 VAL QG 5 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.086 0 0
1 84 LEU QB 24 no 100.0 100.0 1.082 1.082 0.000 4 2 no 0.004 0 0
1 84 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 86 PRO QB 53 no 90.0 100.0 1.005 1.005 0.000 1 0 no 0.001 0 0
1 86 PRO QD 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 LYS QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_