Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
425707 | 2gqe RC | 7158 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2gqe
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 31
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 19.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 250.937
_Stereo_assign_list.Total_e_high_states 320.981
_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 3 MET QB 31 no 100.0 0.0 0.000 102.562 102.562 2 2 yes 9.465 39 40
1 6 GLY QA 25 no 85.0 71.0 1.995 2.810 0.815 3 2 yes 1.047 1 3
1 8 TRP QB 14 no 100.0 100.0 1.203 1.203 0.000 6 0 no 0.000 0 0
1 9 ASP QB 22 no 100.0 100.0 0.261 0.261 0.000 4 0 no 0.000 0 0
1 10 CYS QB 2 no 100.0 100.0 2.204 2.204 0.000 14 1 no 0.003 0 0
1 11 ASP QB 21 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 13 CYS QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LEU QB 16 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 14 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 15 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 16 GLN QB 20 no 100.0 100.0 0.231 0.231 0.000 4 0 no 0.000 0 0
1 17 ASN QB 3 no 100.0 95.3 0.492 0.516 0.024 11 1 no 0.229 0 0
1 18 LYS QB 6 no 100.0 21.2 38.718 182.463 143.745 11 5 yes 10.575 59 60
1 18 LYS QG 10 no 100.0 99.8 2.782 2.788 0.006 8 1 no 0.048 0 0
1 19 PRO QB 23 no 100.0 74.1 4.159 5.614 1.455 4 1 yes 2.233 3 29
1 19 PRO QD 11 no 100.0 100.0 0.955 0.955 0.000 8 2 no 0.004 0 0
1 19 PRO QG 4 no 100.0 91.6 6.131 6.693 0.562 11 2 yes 0.785 0 20
1 22 ILE QG 19 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.193 0 0
1 23 LYS QB 7 no 100.0 100.0 2.838 2.838 0.000 10 0 no 0.000 0 0
1 23 LYS QG 18 no 100.0 0.0 0.000 1.744 1.744 4 0 yes 2.271 10 15
1 24 CYS QB 1 no 100.0 99.9 1.569 1.570 0.001 20 1 no 0.095 0 0
1 25 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 CYS QB 12 no 100.0 100.0 1.148 1.148 0.000 6 0 no 0.001 0 0
1 28 GLU QB 17 no 100.0 100.0 2.410 2.410 0.000 5 0 no 0.000 0 0
1 28 GLU QG 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 PRO QB 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 PRO QD 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LYS QB 8 no 95.0 99.3 2.229 2.245 0.016 8 0 no 0.570 0 1
1 31 LYS QE 30 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 31 LYS QG 5 no 100.0 100.0 0.718 0.718 0.000 11 4 no 0.000 0 0
1 32 PRO QD 24 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
stop_
save_