Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
513844 | 2lb3 RC | 17545 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lb3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 41
_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 20
_Stereo_assign_list.Total_e_low_states 0.005
_Stereo_assign_list.Total_e_high_states 7.953
_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 LEU QB 27 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.005 0 0
1 2 LEU QD 2 no 40.0 100.0 0.105 0.105 0.000 13 7 no 0.018 0 0
1 3 PRO QB 26 no 10.0 99.9 0.053 0.053 0.000 3 0 no 0.018 0 0
1 3 PRO QD 3 no 10.0 35.4 0.000 0.000 0.000 12 10 no 0.014 0 0
1 3 PRO QG 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 PRO QD 18 no 90.0 99.8 0.136 0.136 0.000 4 0 no 0.040 0 0
1 5 GLY QA 25 no 5.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
1 6 TRP QB 28 no 45.0 100.0 0.072 0.072 0.000 3 2 no 0.007 0 0
1 7 GLU QB 34 no 85.0 99.9 0.345 0.346 0.000 2 0 no 0.036 0 0
1 7 GLU QG 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 LYS QB 16 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 8 LYS QD 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 LYS QE 12 no 75.0 100.0 0.639 0.639 0.000 6 4 no 0.013 0 0
1 8 LYS QG 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ARG QB 24 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 9 ARG QG 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 MET QG 38 no 20.0 100.0 0.014 0.014 0.000 2 2 no 0.008 0 0
1 11 SER QB 4 no 90.0 100.0 0.231 0.231 0.000 8 0 no 0.003 0 0
1 12 ARG QB 41 no 95.0 100.0 0.578 0.578 0.000 1 0 no 0.010 0 0
1 12 ARG QG 40 no 5.0 99.2 0.021 0.021 0.000 1 0 no 0.029 0 0
1 13 SER QB 30 no 90.0 100.0 0.677 0.677 0.000 2 0 no 0.013 0 0
1 14 SER QB 23 no 55.0 100.0 0.437 0.437 0.000 3 0 no 0.016 0 0
1 16 ARG QB 10 no 55.0 91.5 0.023 0.026 0.002 6 0 no 0.085 0 0
1 16 ARG QD 14 no 50.0 98.1 0.030 0.031 0.001 5 0 no 0.073 0 0
1 16 ARG QG 22 no 60.0 99.8 0.115 0.115 0.000 3 0 no 0.034 0 0
1 17 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 18 TYR QB 6 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.033 0 0
1 20 PHE QB 9 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 21 ASN QB 11 no 90.0 100.0 1.099 1.099 0.000 6 2 no 0.024 0 0
1 22 HIS QB 13 no 15.0 97.6 0.000 0.000 0.000 5 0 no 0.005 0 0
1 23 ILE QG 19 no 25.0 99.7 0.014 0.014 0.000 4 2 no 0.019 0 0
1 27 SER QB 8 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 GLN QB 29 no 100.0 100.0 1.275 1.276 0.000 2 0 no 0.025 0 0
1 28 GLN QE 36 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 28 GLN QG 21 no 80.0 99.7 0.042 0.042 0.000 3 0 no 0.030 0 0
1 29 TRP QB 39 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 ARG QB 20 no 90.0 100.0 0.247 0.247 0.000 3 0 no 0.005 0 0
1 31 ARG QG 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 PRO QB 7 no 100.0 100.0 0.782 0.782 0.000 7 2 no 0.014 0 0
1 32 PRO QD 5 no 100.0 99.9 0.045 0.045 0.000 7 0 no 0.012 0 0
1 32 PRO QG 1 no 100.0 100.0 0.966 0.966 0.000 15 7 no 0.012 0 0
stop_
save_