Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
407271 | 1y5c RC | 6462 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1y5c
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 27
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 14.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.687
_Stereo_assign_list.Total_e_high_states 3.822
_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 ARG QB 5 no 80.0 58.9 0.068 0.116 0.048 14 4 no 0.903 0 4
1 1 ARG QD 13 no 30.0 36.8 0.127 0.346 0.219 8 3 yes 1.304 2 4
1 1 ARG QG 12 no 70.0 37.2 0.043 0.115 0.072 8 3 no 0.814 0 2
1 2 ARG QB 4 no 100.0 100.0 0.004 0.004 0.000 15 6 no 0.159 0 0
1 2 ARG QD 7 no 15.0 21.1 0.005 0.025 0.020 13 6 no 0.479 0 0
1 2 ARG QG 1 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.021 0 0
1 3 TRP QB 10 no 90.0 60.5 0.058 0.095 0.038 9 1 no 0.417 0 0
1 4 GLN QB 18 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 4 GLN QE 23 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 4 GLN QG 2 no 65.0 17.1 0.050 0.290 0.240 17 6 no 0.773 0 8
1 5 TRP QB 3 no 100.0 100.0 1.115 1.115 0.000 16 2 no 0.014 0 0
1 6 ARG QB 8 no 65.0 93.6 0.085 0.091 0.006 11 3 no 0.324 0 0
1 6 ARG QD 19 no 90.0 38.8 0.006 0.017 0.010 5 3 no 0.339 0 0
1 6 ARG QG 16 no 20.0 37.2 0.041 0.110 0.069 5 1 no 0.512 0 2
1 7 MET QB 6 no 40.0 37.3 0.200 0.535 0.335 13 5 yes 1.568 2 9
1 7 MET QG 9 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 8 LYS QB 17 no 60.0 74.3 0.049 0.066 0.017 5 2 no 0.345 0 0
1 8 LYS QD 26 no 95.0 100.0 0.016 0.016 0.000 2 0 no 0.560 0 1
1 8 LYS QE 27 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 8 LYS QG 22 no 15.0 100.0 0.004 0.004 0.000 3 2 no 0.000 0 0
1 9 LYS QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LYS QD 15 no 70.0 69.0 0.124 0.180 0.056 5 0 yes 1.112 1 3
1 9 LYS QE 21 no 65.0 23.2 0.053 0.227 0.175 4 0 yes 1.300 3 3
1 9 LYS QG 20 no 90.0 86.6 0.006 0.007 0.001 4 0 no 0.232 0 0
1 10 LEU QB 14 no 90.0 17.4 0.078 0.449 0.371 6 3 no 0.324 0 0
1 10 LEU QD 11 no 5.0 100.0 0.002 0.002 0.000 8 2 no 0.000 0 0
1 11 GLY QA 24 no 15.0 18.3 0.003 0.014 0.011 2 0 no 0.458 0 0
stop_
save_