Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
468382 | 1a3p RC | 4201 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1a3p
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 42
_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 0.151
_Stereo_assign_list.Total_e_high_states 4.852
_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 1 PRO QB 42 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 4 PRO QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 4 PRO QD 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 5 SER QB 12 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.027 0 0
1 6 SER QB 41 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
1 7 TYR QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 8 ASP QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 10 TYR QB 6 no 100.0 100.0 1.851 1.851 0.000 15 1 no 0.019 0 0
1 11 CYS QB 2 no 100.0 99.9 2.498 2.500 0.001 22 5 no 0.102 0 0
1 12 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 13 ASN QB 23 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 13 ASN QD 10 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.140 0 0
1 14 GLY QA 17 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.083 0 0
1 15 GLY QA 16 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.054 0 0
1 16 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 19 HIS QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ILE QG 34 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.081 0 0
1 22 SER QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ASP QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 SER QB 7 no 100.0 100.0 0.021 0.021 0.000 14 0 no 0.000 0 0
1 26 TYR QB 1 no 100.0 74.5 0.330 0.444 0.113 24 2 no 0.657 0 4
1 28 CYS QB 9 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 29 ASN QB 13 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.007 0 0
1 29 ASN QD 20 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 30 CYS QB 4 no 100.0 0.0 0.000 0.009 0.009 18 8 no 0.109 0 0
1 31 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 32 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.074 0 0
1 33 GLY QA 15 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 34 TYR QB 25 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 37 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 38 ARG QB 8 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.054 0 0
1 38 ARG QD 31 no 100.0 0.0 0.000 0.004 0.004 6 4 no 0.099 0 0
1 38 ARG QG 14 no 10.0 0.0 0.000 0.004 0.004 12 8 no 0.099 0 0
1 39 CYS QB 3 no 100.0 0.0 0.000 0.000 0.000 22 16 no 0.000 0 0
1 40 GLN QB 21 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 40 GLN QE 24 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.045 0 0
1 40 GLN QG 19 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 42 ARG QB 26 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.135 0 0
1 42 ARG QG 11 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.042 0 0
1 43 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 44 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_