Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
458132 | 2ksi RC | 16665 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ksi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 131
_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 0.172
_Stereo_assign_list.Total_e_high_states 1.681
_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 SER QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 LEU QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 4 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 4 LYS QD 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 LYS QG 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 SER QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ASP QB 101 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.084 0 0
1 7 GLU QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 7 GLU QG 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 11 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 11 LYS QE 62 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 12 ILE QG 46 no 100.0 97.7 0.209 0.214 0.005 7 0 no 0.136 0 0
1 14 LYS QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ARG QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 16 LEU QB 19 no 0.0 0.0 0.000 0.018 0.018 10 4 no 0.147 0 0
1 16 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 17 GLU QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.063 0 0
1 17 GLU QG 53 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.171 0 0
1 18 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 19 ILE QG 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 20 ASP QB 95 no 100.0 95.3 0.116 0.122 0.006 4 0 no 0.077 0 0
1 21 PRO QD 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 PRO QG 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ASN QB 93 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.119 0 0
1 24 ARG QD 92 no 0.0 0.0 0.000 0.006 0.006 4 0 no 0.125 0 0
1 24 ARG QG 91 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.081 0 0
1 25 GLN QB 16 no 0.0 0.0 0.000 0.000 0.000 12 8 no 0.014 0 0
1 25 GLN QE 110 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 25 GLN QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 27 GLU QB 127 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.080 0 0
1 27 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 28 HIS QB 24 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.005 0 0
1 29 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 30 TYR QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LYS QB 9 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 31 LYS QE 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 31 LYS QG 88 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 32 PHE QB 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 33 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 ARG QD 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 33 ARG QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 ILE QG 3 no 100.0 0.0 0.000 0.003 0.003 16 4 no 0.108 0 0
1 36 GLN QB 41 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 36 GLN QG 60 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 39 LYS QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 41 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 20 16 no 0.000 0 0
1 42 LYS QB 22 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 42 LYS QD 109 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 42 LYS QE 44 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 42 LYS QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 43 ASN QB 51 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.070 0 0
1 43 ASN QD 59 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 44 TRP QB 58 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 45 VAL QG 57 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 46 MET QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 MET QG 85 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.135 0 0
1 47 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.014 0 0
1 48 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 49 LYS QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ASN QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 52 LYS QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LYS QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 53 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 54 VAL QG 108 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 55 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 GLU QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 SER QB 30 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.055 0 0
1 57 ASP QB 82 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.124 0 0
1 58 ASP QB 45 no 100.0 96.4 1.183 1.227 0.044 7 0 no 0.207 0 0
1 61 GLU QG 14 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 64 LEU QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 64 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 66 MET QG 107 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 67 GLU QB 50 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.081 0 0
1 67 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 68 ASP QB 18 no 100.0 0.0 0.000 0.013 0.013 10 4 no 0.129 0 0
1 69 ASP QB 49 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.120 0 0
1 71 MET QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 MET QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 PHE QB 79 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.053 0 0
1 74 ILE QG 78 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.104 0 0
1 75 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 77 GLY QA 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 79 LEU QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 80 PRO QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.056 0 0
1 80 PRO QD 20 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 82 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 83 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 85 MET QB 56 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.023 0 0
1 87 GLN QB 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 87 GLN QE 106 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 87 GLN QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 ASP QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 89 LYS QE 105 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 89 LYS QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 MET QB 8 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.009 0 0
1 90 MET QG 74 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.095 0 0
1 91 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.064 0 0
1 91 GLU QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 VAL QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 ASP QB 27 no 100.0 0.0 0.000 0.023 0.023 8 0 no 0.143 0 0
1 94 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 GLN QB 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.006 0 0
1 95 GLN QE 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 95 GLN QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 VAL QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 98 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 20 12 no 0.000 0 0
1 100 PHE QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 101 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 LEU QB 26 no 100.0 0.0 0.000 0.016 0.016 8 0 no 0.185 0 0
1 102 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 103 GLU QB 34 no 100.0 0.0 0.000 0.010 0.010 8 4 no 0.130 0 0
1 103 GLU QG 11 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.039 0 0
1 104 PRO QD 13 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 105 PHE QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 106 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 SER QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 109 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
stop_
save_