Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
467902 | 2kz0 RC | 16995 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kz0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 60
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.7
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 3.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.103
_Stereo_assign_list.Total_e_high_states 130.422
_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 6 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 SER QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 GLN QB 27 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.010 0 0
1 11 LEU QD 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLU QB 4 no 10.0 3.5 0.000 0.000 0.000 9 0 no 0.013 0 0
1 12 GLU QG 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 13 LEU QB 10 no 100.0 100.0 0.973 0.973 0.000 6 2 no 0.016 0 0
1 13 LEU QD 2 no 100.0 100.0 14.618 14.618 0.000 12 6 no 0.010 0 0
1 14 LEU QB 16 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.006 0 0
1 16 ARG QB 15 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 16 ARG QD 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 16 ARG QG 14 no 20.0 44.3 0.000 0.000 0.000 5 0 no 0.012 0 0
1 17 ASN QB 7 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 19 PHE QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 19 PHE QD 13 yes 100.0 100.0 6.931 6.931 0.000 5 0 no 0.000 0 0
1 20 PRO QD 32 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 21 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 VAL QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LEU QD 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 TYR QB 11 no 90.0 95.5 0.466 0.488 0.022 6 3 no 0.452 0 0
1 36 TYR QD 6 no 90.0 93.8 12.079 12.873 0.794 8 2 yes 2.290 5 8
1 36 TYR QE 60 no 90.0 94.2 4.673 4.960 0.287 2 1 yes 2.309 1 1
1 39 LYS QB 31 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 39 LYS QE 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 39 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 VAL QG 3 no 100.0 100.0 6.774 6.774 0.000 11 3 no 0.010 0 0
1 41 ILE QG 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 SER QB 26 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 44 GLN QG 30 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 45 PHE QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 PHE QD 29 no 100.0 100.0 10.639 10.639 0.000 3 0 no 0.009 0 0
1 45 PHE QE 1 no 100.0 100.0 46.973 46.973 0.000 12 1 no 0.010 0 0
1 46 GLN QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 48 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 48 LYS QD 47 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 48 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LYS QE 28 no 35.0 38.6 0.000 0.000 0.000 3 0 no 0.011 0 0
1 51 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLU QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 HIS QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ARG QB 9 no 100.0 100.0 2.488 2.489 0.000 6 0 no 0.029 0 0
1 55 ARG QD 8 no 5.0 50.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 56 MET QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 MET QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ILE QG 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 TYR QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 TYR QD 5 no 100.0 100.0 19.429 19.429 0.000 8 0 no 0.004 0 0
1 58 TYR QE 38 no 100.0 100.0 3.276 3.276 0.000 2 0 no 0.005 0 0
1 59 LYS QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 62 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 ILE QG 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 CYS QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 LYS QD 12 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 76 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
stop_
save_