Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
551508 | 4a24 RC | 18004 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_4a24
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 38
_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 0.323
_Stereo_assign_list.Total_e_high_states 57.307
_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 5 GLN QB 28 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.115 0 0
1 5 GLN QE 37 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.121 0 0
1 6 SER QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 CYS QB 5 no 100.0 99.5 0.638 0.641 0.003 17 0 no 0.092 0 0
1 8 VAL QG 17 no 100.0 0.0 0.000 0.005 0.005 14 6 no 0.206 0 0
1 9 ASN QB 11 no 100.0 100.0 0.136 0.137 0.000 16 7 no 0.018 0 0
1 9 ASN QD 15 no 100.0 99.7 1.933 1.938 0.005 15 4 no 0.135 0 0
1 10 CYS QB 34 no 0.0 0.0 0.000 0.000 0.000 4 2 no 0.047 0 0
1 12 ARG QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 GLU QB 35 no 100.0 0.0 0.000 0.012 0.012 2 0 no 0.471 0 0
1 15 MET QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 17 GLU QG 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.076 0 0
1 18 CYS QB 8 no 100.0 100.0 1.752 1.752 0.000 16 2 no 0.044 0 0
1 21 CYS QB 12 no 100.0 99.9 3.439 3.441 0.002 15 0 no 0.110 0 0
1 22 HIS QB 27 no 100.0 100.0 0.541 0.541 0.000 6 0 no 0.000 0 0
1 23 LYS QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 VAL QG 1 no 100.0 100.0 19.095 19.097 0.002 29 3 no 0.085 0 0
1 25 ASN QB 14 no 100.0 99.9 2.799 2.801 0.002 15 3 no 0.089 0 0
1 25 ASN QD 3 no 100.0 99.8 5.297 5.306 0.009 19 2 no 0.141 0 0
1 26 TYR QB 16 no 100.0 100.0 0.099 0.099 0.000 14 2 no 0.008 0 0
1 27 CYS QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 SER QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 CYS QB 10 no 100.0 100.0 0.348 0.348 0.000 16 5 no 0.033 0 0
1 32 GLN QB 7 no 100.0 99.6 4.913 4.935 0.021 16 2 no 0.220 0 0
1 33 ARG QG 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 LYS QB 24 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.078 0 0
1 35 ASP QB 4 no 100.0 99.8 2.079 2.083 0.004 18 4 no 0.135 0 0
1 36 TRP QB 9 no 100.0 100.0 3.263 3.264 0.001 16 3 no 0.099 0 0
1 37 LYS QB 19 no 100.0 100.0 0.915 0.915 0.000 10 2 no 0.024 0 0
1 38 ASP QB 23 no 20.0 25.0 0.069 0.275 0.207 8 0 no 0.531 0 1
1 39 HIS QB 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.038 0 0
1 40 GLN QB 20 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.044 0 0
1 40 GLN QE 2 no 100.0 99.9 1.411 1.412 0.001 20 8 no 0.053 0 0
1 40 GLN QG 6 no 100.0 99.6 4.345 4.364 0.019 17 1 no 0.161 0 0
1 41 HIS QB 21 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.057 0 0
1 42 ILE QG 18 no 100.0 98.9 2.141 2.164 0.023 13 1 no 0.156 0 0
1 43 CYS QB 13 no 100.0 100.0 1.771 1.771 0.000 15 3 no 0.043 0 0
1 44 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.027 0 0
stop_
save_