Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
473598 | 2k3d RC | 15750 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k3d
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 77
_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 0.025
_Stereo_assign_list.Total_e_high_states 107.407
_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 5 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 GLN QB 29 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.094 0 0
1 6 GLN QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 7 LYS QB 28 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.119 0 0
1 7 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 9 LYS QD 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 VAL QG 6 no 100.0 100.0 9.929 9.930 0.000 23 4 no 0.066 0 0
1 12 LEU QD 7 no 100.0 100.0 6.844 6.847 0.003 17 0 no 0.137 0 0
1 13 TYR QB 31 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 14 LEU QB 16 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.063 0 0
1 14 LEU QD 4 no 100.0 100.0 17.189 17.189 0.001 26 7 no 0.066 0 0
1 15 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 16 HIS QB 27 no 15.0 91.5 0.010 0.011 0.001 6 0 no 0.118 0 0
1 17 ASN QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.046 0 0
1 17 ASN QD 70 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.116 0 0
1 18 ILE QG 33 no 100.0 100.0 0.305 0.305 0.000 5 0 no 0.000 0 0
1 19 PRO QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 PRO QD 17 no 100.0 0.0 0.000 0.001 0.001 7 0 no 0.066 0 0
1 19 PRO QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ASP QB 13 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 24 VAL QG 5 no 100.0 100.0 9.909 9.909 0.000 25 0 no 0.005 0 0
1 26 PHE QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 29 GLU QB 67 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.072 0 0
1 30 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 31 PHE QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 PRO QD 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.076 0 0
1 36 ILE QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 37 SER QB 43 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.113 0 0
1 38 ILE QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 GLY QA 12 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0
1 41 TYR QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 ILE QG 18 no 100.0 100.0 2.012 2.012 0.000 7 2 no 0.000 0 0
1 43 ASN QB 32 no 95.0 100.0 0.026 0.026 0.000 6 4 no 0.000 0 0
1 43 ASN QD 11 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.068 0 0
1 44 ASN QD 63 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.113 0 0
1 45 ASP QB 15 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 46 LYS QG 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 ASN QB 50 no 25.0 100.0 0.012 0.012 0.000 3 2 no 0.000 0 0
1 47 ASN QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LEU QB 19 no 100.0 100.0 0.145 0.145 0.000 7 4 no 0.000 0 0
1 48 LEU QD 2 no 100.0 100.0 32.593 32.594 0.001 30 15 no 0.091 0 0
1 49 SER QB 39 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.094 0 0
1 56 VAL QG 1 no 100.0 100.0 10.045 10.046 0.001 30 6 no 0.084 0 0
1 57 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ILE QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 SER QB 9 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.044 0 0
1 62 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 63 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 64 GLU QG 30 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.091 0 0
1 65 LEU QB 8 no 100.0 98.5 0.032 0.033 0.000 10 2 no 0.072 0 0
1 65 LEU QD 3 no 100.0 100.0 18.331 18.334 0.003 29 8 no 0.139 0 0
1 66 ASP QB 23 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.095 0 0
1 67 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LYS QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 68 MET QB 14 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.082 0 0
1 68 MET QG 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 PHE QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.067 0 0
1 70 GLN QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 PRO QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ARG QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LYS QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 76 TYR QB 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 78 GLU QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.062 0 0
1 78 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 ILE QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 LEU QD 10 no 100.0 1.2 0.000 0.003 0.003 9 0 no 0.221 0 0
stop_
save_