Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
617037 | 5h7u RC | 36034 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5h7u
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 61
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 4.9
_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 0.050
_Stereo_assign_list.Total_e_high_states 63.082
_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 4 GLU QB 61 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.099 0 0
1 33 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 PRO QD 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.069 0 0
1 37 PRO QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 37 PRO QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 39 TRP QB 58 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.082 0 0
1 47 LYS QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 55 PHE QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 66 GLU QB 55 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.141 0 0
1 78 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LYS QG 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 81 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.073 0 0
1 82 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 83 LYS QG 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 LEU QD 18 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.054 0 0
1 85 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.013 0 0
1 87 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 MET QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 89 GLN QE 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 GLN QG 21 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.071 0 0
1 90 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.072 0 0
1 91 VAL QG 2 no 100.0 100.0 9.313 9.314 0.001 20 0 no 0.058 0 0
1 92 TYR QB 23 no 100.0 100.0 1.487 1.487 0.000 5 0 no 0.046 0 0
1 93 ASN QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 93 ASN QD 11 yes 100.0 99.9 1.986 1.988 0.002 10 4 no 0.071 0 0
1 94 LYS QE 33 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.060 0 0
1 94 LYS QG 19 no 100.0 99.8 3.489 3.495 0.006 6 1 no 0.097 0 0
1 96 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 GLN QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 99 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 99 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 ASN QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 TRP QB 22 no 100.0 100.0 1.090 1.091 0.000 5 0 no 0.021 0 0
1 105 LEU QB 7 no 100.0 99.9 0.605 0.606 0.000 10 2 no 0.059 0 0
1 105 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.025 0 0
1 107 ILE QG 16 no 100.0 99.8 0.869 0.870 0.001 7 0 no 0.066 0 0
1 109 ASN QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 109 ASN QD 6 yes 100.0 99.9 0.452 0.452 0.001 10 2 no 0.041 0 0
1 110 GLU QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 PHE QB 8 no 100.0 100.0 4.240 4.241 0.001 10 3 no 0.060 0 0
1 112 ASP QB 9 no 100.0 99.8 4.124 4.131 0.007 10 4 no 0.076 0 0
1 113 LEU QB 20 no 100.0 100.0 3.676 3.678 0.002 6 2 no 0.060 0 0
1 113 LEU QD 17 no 100.0 100.0 8.612 8.612 0.000 7 4 no 0.028 0 0
1 114 ILE QG 15 no 100.0 99.4 0.654 0.657 0.004 7 0 no 0.091 0 0
1 116 ARG QD 32 no 0.0 0.0 0.000 0.000 0.000 4 2 no 0.028 0 0
1 116 ARG QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 LEU QB 12 no 100.0 100.0 0.639 0.639 0.000 9 2 no 0.027 0 0
1 118 LEU QD 1 no 100.0 100.0 15.656 15.661 0.005 40 12 no 0.060 0 0
1 119 VAL QG 13 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.072 0 0
1 120 ARG QG 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 122 GLN QB 14 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 122 GLN QE 3 yes 100.0 99.9 0.793 0.794 0.001 15 6 no 0.060 0 0
1 122 GLN QG 5 no 100.0 100.0 5.347 5.348 0.002 11 2 no 0.062 0 0
1 123 GLN QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 GLN QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 GLN QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 124 GLN QG 35 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 126 TRP QB 34 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.099 0 0
stop_
save_