Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
391403 | 1pb5 RC | 5817 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1pb5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 22
_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 16
_Stereo_assign_list.Total_e_low_states 0.527
_Stereo_assign_list.Total_e_high_states 23.670
_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 4 CYS QB 13 no 100.0 96.7 0.670 0.693 0.023 16 0 no 0.140 0 0
1 6 LEU QB 15 no 100.0 100.0 0.919 0.919 0.000 15 0 no 0.015 0 0
1 9 CYS QB 20 no 100.0 99.7 2.686 2.694 0.008 12 2 no 0.078 0 0
1 12 ASP QB 10 no 100.0 3.3 0.004 0.108 0.105 18 2 no 0.276 0 0
1 15 ASN QB 16 no 100.0 92.6 0.433 0.468 0.035 15 6 no 0.180 0 0
1 15 ASN QD 7 no 100.0 99.8 1.266 1.269 0.002 20 6 no 0.065 0 0
1 16 LYS QB 19 no 100.0 99.8 0.408 0.409 0.001 13 5 no 0.040 0 0
1 16 LYS QD 21 no 100.0 100.0 2.124 2.124 0.000 7 5 no 0.020 0 0
1 16 LYS QE 22 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 16 LYS QG 18 no 100.0 96.0 0.626 0.652 0.026 14 8 no 0.122 0 0
1 18 CYS QB 9 no 100.0 97.6 1.257 1.288 0.031 19 5 no 0.176 0 0
1 21 GLN QE 14 no 100.0 99.3 0.124 0.125 0.001 15 0 no 0.068 0 0
1 22 CYS QB 6 no 100.0 99.3 1.023 1.031 0.008 20 6 no 0.083 0 0
1 23 ASN QB 1 no 100.0 88.4 0.138 0.156 0.018 26 9 no 0.097 0 0
1 23 ASN QD 8 no 100.0 97.4 2.473 2.539 0.065 20 8 no 0.236 0 0
1 24 ASN QB 5 no 100.0 78.6 0.247 0.314 0.067 23 6 no 0.179 0 0
1 24 ASN QD 4 no 100.0 99.8 1.660 1.663 0.003 25 10 no 0.053 0 0
1 25 HIS QB 2 no 100.0 98.4 3.940 4.003 0.062 25 2 no 0.204 0 0
1 27 CYS QB 12 no 100.0 99.9 2.360 2.363 0.003 17 4 no 0.063 0 0
1 30 ASP QB 3 no 100.0 84.3 0.264 0.313 0.049 25 9 no 0.186 0 0
1 33 ASP QB 11 no 100.0 95.2 0.322 0.338 0.016 17 2 no 0.123 0 0
1 34 CYS QB 17 no 100.0 98.8 0.199 0.202 0.003 15 7 no 0.071 0 0
stop_
save_