Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
636476 | 6mw6 RC | 30530 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6mw6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 18
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 11.1
_Stereo_assign_list.Deassign_count 16
_Stereo_assign_list.Deassign_percentage 88.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 74.949
_Stereo_assign_list.Total_e_high_states 175.028
_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 1 GLY QA 6 yes 85.0 19.8 8.093 40.949 32.856 19 3 yes 4.145 92 136
1 2 GLY QA 14 no 90.0 62.6 0.884 1.412 0.529 14 1 yes 1.436 2 11
1 4 GLY QA 5 no 100.0 88.0 2.468 2.805 0.337 23 8 yes 1.015 1 6
1 5 LYS QB 15 no 95.0 97.7 0.419 0.429 0.010 14 6 no 0.337 0 0
1 5 LYS QG 10 no 55.0 16.8 0.021 0.124 0.103 17 7 no 0.610 0 3
1 6 ILE QG 3 no 100.0 67.9 14.817 21.819 7.002 28 4 yes 1.670 20 86
1 7 ILE QG 7 no 100.0 71.3 2.506 3.516 1.011 18 1 yes 1.779 8 18
1 8 GLU QB 2 no 100.0 63.0 20.361 32.306 11.946 35 4 yes 2.471 90 144
1 9 TYR QB 12 no 100.0 32.2 1.267 3.939 2.672 15 0 yes 2.415 17 26
1 10 PHE QB 9 no 100.0 64.6 10.356 16.024 5.668 17 1 yes 2.715 33 69
1 11 ILE QG 11 no 95.0 48.8 3.023 6.192 3.170 16 0 yes 2.582 20 23
1 12 GLY QA 17 no 100.0 77.6 3.627 4.676 1.049 9 0 yes 2.164 6 14
1 13 GLY QA 18 no 35.0 1.5 0.002 0.112 0.110 5 0 yes 1.225 1 2
1 14 GLY QA 13 no 75.0 8.2 0.297 3.599 3.302 14 0 yes 2.134 22 41
1 16 GLY QA 16 no 100.0 86.6 7.014 8.097 1.083 11 0 yes 1.422 8 23
1 17 ARG QB 1 no 100.0 92.4 19.542 21.146 1.604 36 11 yes 1.269 4 33
1 17 ARG QG 4 no 100.0 71.2 4.074 5.721 1.647 24 4 yes 2.071 10 25
1 19 GLY QA 8 yes 80.0 60.6 1.310 2.162 0.851 18 2 yes 1.547 6 15
stop_
save_