Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
524255 | 2la8 RC | 17515 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2la8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 129
_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 0.127
_Stereo_assign_list.Total_e_high_states 43.280
_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 1 LEU QD 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0
1 2 GLU QG 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 3 LYS QB 24 no 100.0 99.9 0.852 0.853 0.001 15 2 no 0.048 0 0
1 3 LYS QG 26 no 100.0 100.0 0.825 0.825 0.000 14 0 no 0.032 0 0
1 4 PHE QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ASN QB 66 no 100.0 100.0 1.049 1.049 0.000 7 0 no 0.000 0 0
1 5 ASN QD 38 no 100.0 100.0 4.141 4.141 0.000 11 1 no 0.009 0 0
1 6 VAL QG 1 no 100.0 99.6 5.368 5.390 0.022 52 12 no 0.213 0 0
1 8 LEU QB 83 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.093 0 0
1 8 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.000 0 0
1 9 MET QB 67 no 100.0 100.0 0.029 0.029 0.000 7 1 no 0.000 0 0
1 9 MET QG 23 no 100.0 100.0 1.652 1.652 0.000 15 1 no 0.026 0 0
1 10 LYS QB 4 no 100.0 93.1 0.624 0.670 0.047 22 4 no 0.259 0 0
1 10 LYS QD 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LYS QE 7 no 95.0 0.0 0.000 0.002 0.002 22 16 no 0.068 0 0
1 10 LYS QG 15 no 100.0 99.2 1.921 1.937 0.016 17 6 no 0.158 0 0
1 11 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 11 LYS QG 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 13 GLY QA 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 14 LYS QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0
1 14 LYS QG 56 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.114 0 0
1 15 GLU QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.076 0 0
1 15 GLU QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LEU QB 106 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 16 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.048 0 0
1 17 GLY QA 16 no 80.0 100.0 0.100 0.100 0.000 17 8 no 0.024 0 0
1 18 LEU QB 39 no 55.0 100.0 0.003 0.003 0.000 11 2 no 0.000 0 0
1 18 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.050 0 0
1 19 SER QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 20 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 20 LEU QD 21 no 100.0 0.0 0.000 0.004 0.004 16 8 no 0.113 0 0
1 21 SER QB 64 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.011 0 0
1 22 PRO QD 81 no 90.0 100.0 0.317 0.317 0.000 6 4 no 0.011 0 0
1 22 PRO QG 68 no 80.0 100.0 0.456 0.456 0.000 7 2 no 0.007 0 0
1 23 ASN QB 8 no 100.0 99.9 0.418 0.419 0.000 21 2 no 0.099 0 0
1 23 ASN QD 33 no 100.0 99.3 0.168 0.169 0.001 13 2 no 0.099 0 0
1 25 ILE QG 61 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.003 0 0
1 26 GLY QA 10 no 100.0 100.0 1.823 1.823 0.000 21 6 no 0.003 0 0
1 27 CYS QB 36 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 29 ILE QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 33 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.024 0 0
1 34 GLN QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLN QE 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 GLN QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 36 GLN QG 63 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.024 0 0
1 37 TYR QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 PRO QB 97 no 100.0 99.8 0.963 0.965 0.002 4 0 no 0.055 0 0
1 38 PRO QD 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 PRO QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLU QG 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 ILE QG 34 no 100.0 100.0 0.897 0.897 0.000 12 0 no 0.000 0 0
1 41 ASP QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 42 SER QB 49 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.029 0 0
1 43 LYS QB 19 no 100.0 99.9 1.047 1.047 0.001 16 4 no 0.046 0 0
1 43 LYS QG 6 no 100.0 100.0 0.651 0.651 0.000 22 8 no 0.017 0 0
1 44 LEU QB 14 no 100.0 100.0 0.292 0.292 0.000 17 4 no 0.000 0 0
1 44 LEU QD 35 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.090 0 0
1 45 GLN QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLN QG 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 46 ARG QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 ARG QG 32 no 100.0 100.0 1.660 1.660 0.000 13 0 no 0.008 0 0
1 47 GLY QA 119 no 100.0 100.0 0.049 0.049 0.000 2 0 no 0.000 0 0
1 48 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.056 0 0
1 49 ILE QG 13 no 100.0 99.9 0.869 0.869 0.001 17 4 no 0.044 0 0
1 50 ILE QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 LYS QB 5 no 100.0 100.0 2.170 2.170 0.000 22 6 no 0.002 0 0
1 52 LYS QE 20 no 100.0 100.0 0.376 0.376 0.000 16 8 no 0.002 0 0
1 52 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 53 PHE QB 80 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 54 ASN QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 54 ASN QD 48 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 55 GLY QA 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 32 12 no 0.000 0 0
1 59 GLU QB 41 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 59 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 60 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 LEU QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 61 LEU QD 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 PRO QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 62 PRO QD 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 PHE QB 79 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.007 0 0
1 64 GLN QE 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 VAL QG 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 66 CYS QB 47 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 67 TYR QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 69 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 69 LEU QD 9 no 100.0 100.0 0.849 0.849 0.000 21 4 no 0.000 0 0
1 70 PHE QB 45 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 71 LYS QB 51 no 100.0 100.0 1.833 1.833 0.000 9 0 no 0.000 0 0
1 71 LYS QD 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 72 GLY QA 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 ASN QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 74 ASN QD 31 no 100.0 99.8 0.856 0.858 0.002 13 0 no 0.057 0 0
1 75 GLY QA 52 no 100.0 100.0 0.818 0.818 0.000 8 0 no 0.000 0 0
1 76 LYS QB 40 no 100.0 99.5 0.534 0.537 0.003 10 0 no 0.065 0 0
1 77 VAL QG 3 no 0.0 0.0 0.000 0.012 0.012 31 10 no 0.158 0 0
1 78 SER QB 18 no 100.0 99.9 1.731 1.732 0.001 16 0 no 0.041 0 0
1 79 MET QB 29 no 100.0 100.0 1.313 1.313 0.000 14 2 no 0.000 0 0
1 79 MET QG 28 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.026 0 0
1 80 GLU QB 37 no 100.0 100.0 2.532 2.533 0.001 12 5 no 0.048 0 0
1 81 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 83 ARG QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 ARG QD 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 84 PRO QB 73 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.050 0 0
1 84 PRO QD 27 no 60.0 100.0 0.016 0.016 0.000 14 2 no 0.000 0 0
1 84 PRO QG 65 no 5.0 100.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 85 LYS QB 60 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.006 0 0
1 86 PRO QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 PRO QD 42 no 100.0 100.0 0.923 0.923 0.000 10 2 no 0.001 0 0
1 86 PRO QG 110 no 100.0 100.0 0.336 0.336 0.000 2 0 no 0.004 0 0
1 94 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 LEU QD 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 95 VAL QG 59 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 96 PRO QB 69 no 100.0 99.9 0.408 0.409 0.000 7 4 no 0.032 0 0
1 96 PRO QD 30 no 100.0 100.0 1.283 1.283 0.000 14 6 no 0.032 0 0
1 96 PRO QG 44 no 95.0 100.0 0.954 0.954 0.000 10 4 no 0.022 0 0
1 97 ARG QG 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 98 LEU QD 17 no 70.0 99.9 0.051 0.051 0.000 17 12 no 0.032 0 0
1 99 LEU QD 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 ASN QD 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 GLN QE 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 GLN QG 70 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.084 0 0
1 104 TYR QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 TRP QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
stop_
save_