Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
570759 | 2m7c RC | 19180 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m7c
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 16
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 50.0
_Stereo_assign_list.Model_count 32
_Stereo_assign_list.Total_e_low_states 7.482
_Stereo_assign_list.Total_e_high_states 70.911
_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 PRO QB 13 no 100.0 90.4 1.557 1.722 0.164 7 3 no 0.617 0 14
1 2 PRO QD 9 no 87.5 60.4 0.360 0.595 0.236 9 5 no 0.617 0 14
1 2 PRO QG 16 no 100.0 100.0 0.247 0.247 0.000 3 3 no 0.000 0 0
1 3 PRO QB 3 no 43.8 5.8 0.083 1.418 1.336 14 9 yes 3.511 4 35
1 3 PRO QD 7 no 100.0 96.4 0.888 0.921 0.033 10 4 no 0.266 0 0
1 3 PRO QG 15 no 100.0 100.0 0.314 0.314 0.000 5 5 no 0.438 0 0
1 4 PRO QB 8 no 100.0 99.3 2.640 2.657 0.017 9 3 no 0.393 0 0
1 4 PRO QD 2 no 100.0 79.2 2.129 2.688 0.559 15 11 yes 2.066 1 32
1 4 PRO QG 10 no 100.0 83.3 1.441 1.729 0.288 9 6 yes 1.872 1 65
1 10 TYR QD 12 no 96.9 95.3 21.195 22.249 1.054 8 6 yes 1.889 7 60
1 10 TYR QE 14 no 96.9 93.5 17.679 18.908 1.228 5 4 yes 1.865 7 53
1 13 TRP QB 4 no 100.0 99.8 2.913 2.919 0.006 13 1 no 0.201 0 0
1 14 LEU QB 5 no 100.0 84.5 2.176 2.574 0.398 11 2 yes 0.860 0 64
1 14 LEU QD 1 no 100.0 85.2 8.110 9.519 1.409 15 6 yes 1.758 2 94
1 18 GLY QA 6 no 78.1 18.9 0.175 0.929 0.754 10 0 yes 0.743 0 37
1 19 TRP QB 11 no 100.0 100.0 1.522 1.522 0.000 8 0 no 0.039 0 0
stop_
save_