Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
442834 | 2kdm RC | 16117 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kdm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 33
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 3.0
_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 0.725
_Stereo_assign_list.Total_e_high_states 29.763
_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 3 TYR QB 10 no 100.0 85.5 0.647 0.757 0.110 17 0 no 0.336 0 0
1 4 LYS QB 14 no 100.0 99.8 0.647 0.648 0.001 14 0 no 0.040 0 0
1 5 LEU QB 9 no 100.0 98.2 0.912 0.929 0.017 18 4 no 0.156 0 0
1 5 LEU QD 22 no 100.0 99.9 2.108 2.110 0.002 11 8 no 0.064 0 0
1 7 LEU QB 16 no 100.0 100.0 0.470 0.471 0.000 14 3 no 0.017 0 0
1 7 LEU QD 24 no 100.0 100.0 0.934 0.934 0.000 9 4 no 0.015 0 0
1 8 ASN QB 5 no 45.0 2.6 0.000 0.018 0.017 19 7 no 0.178 0 0
1 8 ASN QD 30 no 45.0 14.3 0.003 0.019 0.016 7 7 no 0.178 0 0
1 9 LEU QB 8 no 65.0 99.1 0.303 0.306 0.003 18 3 no 0.186 0 0
1 9 LEU QD 29 no 95.0 100.0 0.397 0.397 0.000 7 3 no 0.016 0 0
1 11 GLN QB 15 no 100.0 86.1 0.522 0.606 0.084 14 2 no 0.397 0 0
1 11 GLN QE 32 no 100.0 99.8 1.030 1.032 0.002 3 2 no 0.108 0 0
1 14 GLU QB 25 no 100.0 99.9 0.082 0.082 0.000 8 2 no 0.031 0 0
1 18 LYS QB 1 no 100.0 98.9 0.944 0.955 0.011 21 1 no 0.126 0 0
1 21 VAL QG 27 no 65.0 75.8 0.019 0.025 0.006 7 0 no 0.177 0 0
1 27 GLU QB 20 no 100.0 100.0 0.129 0.129 0.000 11 0 no 0.008 0 0
1 29 TYR QB 12 no 100.0 73.3 0.276 0.376 0.100 16 1 no 0.343 0 0
1 30 PHE QB 2 no 100.0 97.4 3.203 3.290 0.086 21 2 no 0.440 0 0
1 30 PHE QE 33 yes 100.0 100.0 0.564 0.564 0.000 1 0 no 0.000 0 0
1 31 LYS QB 13 no 100.0 100.0 1.248 1.248 0.000 15 0 no 0.019 0 0
1 32 LEU QB 11 no 100.0 99.0 0.676 0.683 0.007 17 3 no 0.119 0 0
1 32 LEU QD 26 no 100.0 97.2 0.358 0.369 0.010 8 3 no 0.119 0 0
1 35 ASN QD 31 no 100.0 0.0 0.000 0.009 0.009 3 0 no 0.214 0 0
1 40 GLU QB 23 no 100.0 100.0 2.587 2.587 0.000 10 2 no 0.024 0 0
1 41 GLY QA 6 no 100.0 99.8 1.605 1.609 0.004 19 9 no 0.101 0 0
1 42 VAL QG 28 no 95.0 96.5 0.061 0.063 0.002 7 1 no 0.189 0 0
1 43 TRP QB 7 no 100.0 89.7 1.867 2.082 0.215 18 0 no 0.379 0 0
1 45 TYR QB 18 no 100.0 99.6 2.642 2.653 0.011 13 0 no 0.093 0 0
1 46 LYS QB 17 no 40.0 99.8 0.283 0.283 0.000 13 0 no 0.050 0 0
1 47 ASP QB 19 no 15.0 33.4 0.001 0.004 0.003 11 0 no 0.136 0 0
1 52 PHE QB 3 no 100.0 99.9 0.031 0.031 0.000 19 2 no 0.024 0 0
1 54 VAL QG 4 no 100.0 99.8 2.795 2.801 0.006 19 6 no 0.110 0 0
1 56 GLU QB 21 no 100.0 99.9 1.692 1.694 0.002 11 3 no 0.131 0 0
stop_
save_