Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
382101 | 1jc2 RC | 5071 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1jc2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 21
_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 30
_Stereo_assign_list.Total_e_low_states 0.005
_Stereo_assign_list.Total_e_high_states 2.869
_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 ASN QB 19 no 96.7 100.0 0.456 0.456 0.000 6 0 no 0.000 0 0
1 15 CYS QB 10 no 36.7 100.0 0.037 0.037 0.000 8 0 no 0.000 0 0
1 19 PHE QB 3 no 96.7 100.0 0.576 0.576 0.000 13 0 no 0.007 0 0
1 20 ASP QB 20 no 90.0 100.0 0.464 0.464 0.000 5 0 no 0.072 0 0
1 26 PHE QB 4 no 100.0 100.0 0.195 0.195 0.000 13 4 no 0.034 0 0
1 28 ASP QB 17 no 100.0 99.9 0.165 0.165 0.000 7 0 no 0.060 0 0
1 32 LEU QB 7 no 100.0 100.0 0.000 0.000 0.000 11 0 no 0.028 0 0
1 34 GLU QB 21 no 100.0 93.3 0.033 0.035 0.002 4 0 no 0.109 0 0
1 36 LEU QB 9 no 100.0 100.0 0.033 0.033 0.000 9 0 no 0.000 0 0
1 41 GLU QB 16 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 47 ASP QB 8 no 100.0 99.1 0.066 0.067 0.001 10 0 no 0.067 0 0
1 50 ASP QB 15 no 46.7 99.7 0.011 0.011 0.000 7 0 no 0.028 0 0
1 52 MET QB 6 no 43.3 100.0 0.008 0.008 0.000 12 0 no 0.005 0 0
1 54 ASP QB 14 no 23.3 100.0 0.004 0.004 0.000 7 0 no 0.000 0 0
1 55 SER QB 1 no 63.3 98.1 0.005 0.005 0.000 14 0 no 0.036 0 0
1 59 ASN QB 13 no 100.0 99.8 0.533 0.534 0.001 7 0 no 0.058 0 0
1 62 ARG QB 2 no 86.7 99.8 0.037 0.037 0.000 14 4 no 0.034 0 0
1 64 ASP QB 12 no 100.0 99.9 0.062 0.062 0.000 7 0 no 0.024 0 0
1 66 ASP QB 11 no 83.3 100.0 0.010 0.010 0.000 7 0 no 0.006 0 0
1 69 LEU QB 5 no 86.7 100.0 0.128 0.128 0.000 12 0 no 0.000 0 0
1 76 GLN QB 18 no 60.0 100.0 0.040 0.040 0.000 6 0 no 0.000 0 0
stop_
save_