Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
467699 | 2kn8 RC | 16452 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kn8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 43
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.3
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.704
_Stereo_assign_list.Total_e_high_states 15.310
_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 ASP QB 34 no 70.0 100.0 0.085 0.085 0.000 4 0 no 0.001 0 0
1 2 GLN QB 12 no 100.0 98.2 0.380 0.388 0.007 7 0 no 0.209 0 0
1 4 HIS QB 26 no 90.0 100.0 0.626 0.626 0.000 6 0 no 0.042 0 0
1 6 GLU QB 33 no 100.0 100.0 0.615 0.615 0.000 4 0 no 0.011 0 0
1 7 GLN QB 40 no 40.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 PRO QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 8 PRO QD 25 no 100.0 100.0 0.832 0.832 0.000 6 0 no 0.014 0 0
1 11 LEU QB 32 no 100.0 100.0 0.755 0.755 0.000 4 0 no 0.014 0 0
1 12 MET QG 38 no 80.0 99.9 0.097 0.097 0.000 2 0 no 0.022 0 0
1 13 GLY QA 31 no 90.0 99.3 0.042 0.042 0.000 4 0 no 0.051 0 0
1 14 ARG QB 30 no 100.0 99.7 0.328 0.329 0.001 4 0 no 0.054 0 0
1 18 LEU QB 24 no 100.0 100.0 0.321 0.321 0.000 6 0 no 0.014 0 0
1 20 VAL QG 43 no 100.0 100.0 0.072 0.072 0.000 1 0 no 0.376 0 0
1 22 GLN QB 11 no 100.0 99.1 0.283 0.286 0.003 8 0 no 0.043 0 0
1 23 PHE QB 23 no 100.0 100.0 1.976 1.976 0.000 6 0 no 0.030 0 0
1 25 SER QB 10 no 100.0 100.0 1.009 1.009 0.000 8 0 no 0.004 0 0
1 26 ARG QB 29 no 80.0 100.0 0.112 0.112 0.000 4 0 no 0.004 0 0
1 27 PHE QB 9 no 100.0 100.0 0.250 0.250 0.000 8 0 no 0.012 0 0
1 28 ASN QB 22 no 40.0 99.2 0.055 0.055 0.000 6 0 no 0.030 0 0
1 29 SER QB 28 no 40.0 78.8 0.000 0.000 0.000 4 0 no 0.023 0 0
1 31 TYR QB 8 no 100.0 99.7 0.095 0.095 0.000 8 0 no 0.024 0 0
1 33 LYS QB 37 yes 100.0 69.3 1.539 2.219 0.681 2 0 yes 1.291 2 8
1 35 SER QB 27 no 100.0 100.0 0.139 0.139 0.000 4 0 no 0.002 0 0
1 36 GLN QB 21 no 100.0 45.0 0.002 0.004 0.002 6 0 no 0.062 0 0
1 37 GLU QB 20 no 80.0 99.9 0.532 0.532 0.001 6 0 no 0.023 0 0
1 38 LEU QB 7 no 100.0 100.0 1.189 1.189 0.000 8 0 no 0.014 0 0
1 40 SER QB 6 no 100.0 100.0 0.890 0.890 0.000 8 0 no 0.006 0 0
1 46 SER QB 19 no 80.0 99.7 0.091 0.091 0.000 6 0 no 0.039 0 0
1 47 HIS QB 18 no 100.0 96.6 0.168 0.174 0.006 6 0 no 0.135 0 0
1 48 ASP QB 17 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.102 0 0
1 51 GLU QG 36 no 80.0 99.8 0.152 0.153 0.000 2 0 no 0.043 0 0
1 53 LEU QB 5 no 100.0 99.3 0.028 0.028 0.000 8 0 no 0.020 0 0
1 55 GLU QB 4 no 100.0 100.0 0.427 0.427 0.000 8 0 no 0.008 0 0
1 56 GLN QB 35 no 100.0 100.0 0.303 0.303 0.000 2 0 no 0.004 0 0
1 58 GLN QB 16 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 58 GLN QG 42 no 90.0 100.0 0.426 0.426 0.000 1 0 no 0.008 0 0
1 59 ASN QB 3 no 10.0 80.1 0.001 0.001 0.000 8 0 no 0.016 0 0
1 60 LEU QB 2 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.011 0 0
1 61 HIS QB 1 no 90.0 99.9 0.192 0.193 0.000 9 0 no 0.014 0 0
1 62 ARG QB 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 63 VAL QG 41 no 70.0 100.0 0.593 0.593 0.000 1 0 no 0.000 0 0
1 65 LEU QB 14 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 67 GLU QB 13 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
stop_
save_