Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
442815 | 2kdl RC | 16116 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kdl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 26
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 3.8
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 3.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.635
_Stereo_assign_list.Total_e_high_states 15.842
_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 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 LEU QD 20 no 90.0 99.8 0.283 0.283 0.001 4 0 no 0.060 0 0
1 8 ASN QD 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 LEU QB 2 no 100.0 99.9 2.160 2.163 0.003 18 4 no 0.075 0 0
1 9 LEU QD 8 no 50.0 100.0 0.118 0.118 0.000 13 4 no 0.003 0 0
1 11 GLN QB 4 no 100.0 99.7 2.510 2.517 0.007 16 2 no 0.110 0 0
1 11 GLN QE 18 no 20.0 100.0 0.051 0.051 0.000 6 2 no 0.000 0 0
1 20 LEU QB 7 no 100.0 80.1 0.022 0.027 0.005 13 2 no 0.143 0 0
1 20 LEU QD 12 no 100.0 99.3 4.897 4.933 0.035 10 2 no 0.238 0 0
1 21 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 24 GLY QA 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 29 TYR QB 1 no 100.0 90.2 1.284 1.424 0.140 19 0 no 0.339 0 0
1 31 LYS QB 13 no 10.0 0.0 0.000 0.001 0.001 8 0 no 0.061 0 0
1 32 LEU QB 11 no 100.0 99.5 1.526 1.534 0.007 10 2 no 0.127 0 0
1 32 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 35 ASN QB 5 no 100.0 100.0 0.226 0.226 0.000 14 4 no 0.013 0 0
1 35 ASN QD 15 no 75.0 100.0 0.033 0.033 0.000 8 4 no 0.000 0 0
1 37 LYS QB 17 no 100.0 78.0 0.320 0.411 0.091 6 0 no 0.315 0 0
1 39 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 41 GLY QA 9 no 30.0 90.8 0.024 0.026 0.002 12 1 no 0.000 0 0
1 42 VAL QG 10 no 100.0 73.6 0.878 1.194 0.315 10 0 yes 0.583 0 20
1 43 TRP QB 3 no 55.0 0.8 0.000 0.023 0.023 16 0 no 0.169 0 0
1 45 LEU QD 22 yes 100.0 100.0 0.666 0.666 0.000 4 1 no 0.000 0 0
1 50 LYS QB 25 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.107 0 0
1 52 PHE QB 6 no 100.0 98.0 0.206 0.210 0.004 13 0 no 0.179 0 0
1 54 VAL QG 16 no 5.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_