Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
619071 | 5y0j RC | 36107 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5y0j
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 26
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 19.2
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 19.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 6.423
_Stereo_assign_list.Total_e_high_states 59.072
_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 2 PHE QB 26 no 10.0 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 3 CYS QB 7 no 100.0 100.0 2.295 2.296 0.001 14 0 no 0.077 0 0
1 4 TRP QB 21 no 100.0 96.0 4.409 4.595 0.186 6 2 no 0.047 0 0
1 5 ASN QB 11 no 70.0 83.6 2.052 2.455 0.403 12 6 yes 1.309 11 37
1 5 ASN QD 22 no 35.0 100.0 0.018 0.018 0.000 6 4 no 0.000 0 0
1 6 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 7 CYS QB 4 yes 100.0 81.1 7.893 9.731 1.837 15 5 yes 1.714 14 14
1 8 VAL QG 12 no 100.0 98.0 14.224 14.508 0.285 12 7 no 0.288 0 0
1 9 TYR QB 9 no 100.0 99.7 2.900 2.908 0.008 12 0 no 0.119 0 0
1 10 ARG QB 2 no 90.0 66.8 0.378 0.565 0.187 17 9 no 0.333 0 0
1 10 ARG QG 6 no 60.0 37.5 0.255 0.679 0.424 15 9 yes 1.034 1 14
1 11 ASN QB 5 yes 100.0 99.9 0.692 0.692 0.000 15 7 no 0.069 0 0
1 11 ASN QD 15 no 80.0 1.0 0.000 0.015 0.015 8 8 no 0.333 0 0
1 13 VAL QG 16 no 95.0 98.4 1.544 1.570 0.026 7 0 no 0.557 0 1
1 14 ARG QB 3 yes 100.0 40.2 1.535 3.818 2.283 16 5 no 0.325 0 0
1 14 ARG QD 24 no 70.0 60.4 0.025 0.042 0.017 1 1 no 0.325 0 0
1 14 ARG QG 8 no 100.0 89.0 0.359 0.404 0.045 14 5 no 0.340 0 0
1 15 VAL QG 13 no 85.0 94.3 8.538 9.057 0.519 11 4 yes 1.681 4 6
1 16 CYS QB 17 yes 100.0 99.9 2.230 2.233 0.003 7 1 no 0.102 0 0
1 17 HIS QB 20 no 90.0 79.7 0.006 0.008 0.002 6 0 no 0.094 0 0
1 19 ARG QB 19 no 50.0 100.0 0.014 0.014 0.000 6 0 no 0.000 0 0
1 19 ARG QD 23 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 19 ARG QG 1 yes 100.0 99.5 1.537 1.545 0.007 18 0 no 0.130 0 0
1 20 CYS QB 10 no 100.0 99.1 1.469 1.482 0.013 12 2 no 0.116 0 0
1 21 ASN QB 14 no 55.0 57.5 0.153 0.267 0.113 11 7 yes 1.451 1 1
1 21 ASN QD 18 no 70.0 71.9 0.122 0.170 0.048 7 4 no 0.901 0 5
stop_
save_