Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
606686 | 5lam RC | 34009 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5lam
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 106
_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 0.108
_Stereo_assign_list.Total_e_high_states 0.108
_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 2 LEU QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 2 LEU QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 8 HIS QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 9 ASP QB 9 no 100.0 0.0 0.000 0.004 0.004 12 4 no 0.064 0 0
1 11 GLN QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLN QG 26 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.058 0 0
1 12 GLU QB 67 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.059 0 0
1 12 GLU QG 66 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.071 0 0
1 13 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.054 0 0
1 13 LEU QD 8 no 100.0 0.0 0.000 0.008 0.008 14 4 no 0.115 0 0
1 16 ARG QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ARG QD 65 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.058 0 0
1 16 ARG QG 102 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.069 0 0
1 19 LYS QB 7 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.070 0 0
1 19 LYS QE 48 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.067 0 0
1 19 LYS QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LEU QD 17 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.091 0 0
1 21 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 22 ASP QB 16 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.065 0 0
1 23 ILE QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ARG QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ARG QG 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.058 0 0
1 25 ASP QB 99 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.067 0 0
1 27 ASP QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 29 TYR QB 24 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.072 0 0
1 30 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.041 0 0
1 30 LEU QD 12 no 0.0 0.0 0.000 0.000 0.000 10 4 no 0.070 0 0
1 31 ARG QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ARG QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0
1 32 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 GLU QG 62 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.066 0 0
1 34 ILE QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 PRO QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 PRO QG 93 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.083 0 0
1 36 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 ASP QB 6 no 100.0 0.0 0.000 0.002 0.002 14 4 no 0.072 0 0
1 39 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 39 LEU QD 1 no 100.0 0.0 0.000 0.002 0.002 22 12 no 0.079 0 0
1 41 PRO QD 22 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 41 PRO QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.060 0 0
1 42 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 42 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 43 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 44 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 45 LEU QB 36 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.092 0 0
1 45 LEU QD 35 no 0.0 0.0 0.000 0.004 0.004 6 0 no 0.088 0 0
1 46 GLU QB 34 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.082 0 0
1 46 GLU QG 58 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.064 0 0
1 47 GLN QB 57 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.067 0 0
1 47 GLN QG 33 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.071 0 0
1 48 SER QB 90 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.066 0 0
1 49 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 50 LEU QD 69 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 51 PRO QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 PRO QD 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 LYS QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LYS QG 86 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.061 0 0
1 54 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 54 LEU QD 11 no 100.0 0.0 0.000 0.002 0.002 12 8 no 0.081 0 0
1 55 ARG QB 10 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.057 0 0
1 55 ARG QD 44 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 55 ARG QG 43 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.057 0 0
1 56 HIS QB 15 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.050 0 0
1 57 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 GLN QB 32 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.065 0 0
1 58 GLN QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ILE QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 PHE QB 54 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.091 0 0
1 62 HIS QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 SER QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 71 ASN QB 31 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.068 0 0
1 72 ASN QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 ASN QD 79 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.068 0 0
1 74 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LYS QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 LYS QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 76 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 76 LEU QD 5 no 100.0 0.0 0.000 0.001 0.001 16 4 no 0.095 0 0
1 79 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 82 PRO QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 PRO QD 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 PRO QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.074 0 0
1 84 GLU QB 29 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.064 0 0
1 84 GLU QG 50 no 95.0 0.0 0.000 0.002 0.002 4 0 no 0.065 0 0
1 85 ILE QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 86 PHE QB 14 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.062 0 0
1 87 LEU QB 19 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.062 0 0
1 87 LEU QD 4 no 100.0 0.0 0.000 0.008 0.008 16 4 no 0.092 0 0
1 88 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.068 0 0
1 88 LEU QD 42 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.081 0 0
1 89 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 ASP QB 49 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.071 0 0
1 94 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 TRP QB 13 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.012 0 0
1 100 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 100 LEU QD 2 no 100.0 0.0 0.000 0.004 0.004 18 12 no 0.083 0 0
1 101 PRO QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 PRO QD 40 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.082 0 0
1 102 VAL QG 28 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.080 0 0
1 104 VAL QG 3 no 100.0 0.0 0.000 0.002 0.002 16 0 no 0.088 0 0
stop_
save_