Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
392973 | 1q8l RC | 6022 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1q8l
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 67
_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 0.097
_Stereo_assign_list.Total_e_high_states 8.945
_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 7 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 GLU QB 39 no 100.0 99.8 0.550 0.550 0.001 4 0 no 0.077 0 0
1 9 VAL QG 12 no 100.0 100.0 3.157 3.157 0.000 7 1 no 0.000 0 0
1 10 VAL QG 44 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 11 LEU QD 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 MET QB 38 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.142 0 0
1 14 LYS QB 8 no 100.0 0.0 0.000 0.011 0.011 8 2 no 0.116 0 0
1 15 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 16 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 17 GLY QA 36 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.108 0 0
1 23 CYS QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 27 ILE QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 28 GLU QB 7 no 100.0 99.2 0.396 0.399 0.003 8 0 no 0.073 0 0
1 28 GLU QG 34 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 29 GLY QA 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 LYS QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 GLY QA 62 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.159 0 0
1 33 LYS QB 30 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.061 0 0
1 34 LEU QB 61 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.096 0 0
1 35 GLN QG 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 36 GLY QA 11 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.124 0 0
1 37 VAL QG 6 no 100.0 100.0 0.855 0.855 0.000 8 0 no 0.000 0 0
1 38 GLN QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 38 GLN QE 66 no 100.0 100.0 0.001 0.001 0.000 2 1 no 0.130 0 0
1 38 GLN QG 17 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.043 0 0
1 39 ARG QB 43 no 100.0 99.8 0.152 0.153 0.000 3 0 no 0.052 0 0
1 39 ARG QD 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 42 VAL QG 2 no 75.0 100.0 0.016 0.016 0.000 11 0 no 0.000 0 0
1 43 SER QB 58 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.090 0 0
1 47 GLN QB 10 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.073 0 0
1 47 GLN QE 40 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 48 GLU QB 27 no 100.0 100.0 0.018 0.018 0.000 4 0 no 0.011 0 0
1 48 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 VAL QG 4 no 100.0 100.0 0.431 0.431 0.000 9 1 no 0.000 0 0
1 53 TYR QB 3 no 100.0 100.0 0.978 0.978 0.000 9 1 no 0.011 0 0
1 54 GLN QE 42 no 5.0 98.8 0.081 0.082 0.001 3 0 no 0.057 0 0
1 54 GLN QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 55 PRO QD 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 HIS QB 41 no 100.0 100.0 0.420 0.420 0.000 3 0 no 0.000 0 0
1 57 LEU QB 9 no 0.0 0.0 0.000 0.001 0.001 8 4 no 0.059 0 0
1 57 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 58 ILE QG 54 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.145 0 0
1 59 SER QB 53 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0
1 60 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 61 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 GLU QB 26 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.057 0 0
1 63 MET QB 15 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.119 0 0
1 65 LYS QB 25 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.056 0 0
1 65 LYS QD 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 GLN QB 48 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.079 0 0
1 66 GLN QE 67 no 100.0 100.0 0.054 0.054 0.000 1 0 no 0.000 0 0
1 66 GLN QG 47 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.079 0 0
1 67 ILE QG 24 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.109 0 0
1 68 GLU QB 14 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.105 0 0
1 68 GLU QG 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 70 MET QB 46 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.100 0 0
1 70 MET QG 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 71 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 PHE QB 13 no 100.0 99.3 0.291 0.293 0.002 7 2 no 0.063 0 0
1 73 PRO QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 73 PRO QD 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 PHE QB 18 no 100.0 100.0 1.448 1.448 0.000 6 2 no 0.000 0 0
1 76 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_