Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
467561 | 2kta RC | 16692 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kta
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 126
_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 0.268
_Stereo_assign_list.Total_e_high_states 0.268
_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 MET QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 1 MET QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 ASN QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 ASN QD 98 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.281 0 0
1 3 GLN QB 67 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 3 GLN QE 105 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 3 GLN QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 4 ASN QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 ASN QD 58 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.218 0 0
1 5 LEU QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 6 GLN QB 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.050 0 0
1 6 GLN QE 104 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 6 GLN QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 GLY QA 103 no 0.0 0.0 0.000 0.000 0.000 4 4 no 0.051 0 0
1 8 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 8 GLU QG 29 no 95.0 0.0 0.000 0.005 0.005 10 4 no 0.142 0 0
1 9 TRP QB 95 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.094 0 0
1 10 MET QB 28 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.120 0 0
1 10 MET QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 LYS QB 27 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.097 0 0
1 11 LYS QD 93 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.060 0 0
1 11 LYS QE 20 no 100.0 0.0 0.000 0.004 0.004 12 8 no 0.192 0 0
1 11 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 ASN QB 26 no 100.0 0.0 0.000 0.005 0.005 10 4 no 0.115 0 0
1 12 ASN QD 13 no 100.0 0.0 0.000 0.002 0.002 16 8 no 0.119 0 0
1 13 TYR QB 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 14 GLU QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 14 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 15 GLU QG 25 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 16 LEU QB 19 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.113 0 0
1 16 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 28 12 no 0.000 0 0
1 17 LYS QB 91 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.171 0 0
1 17 LYS QD 34 no 100.0 0.0 0.000 0.012 0.012 8 0 no 0.222 0 0
1 17 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 18 SER QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 PHE QB 6 no 100.0 0.0 0.000 0.004 0.004 18 12 no 0.169 0 0
1 20 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 30 12 no 0.000 0 0
1 21 ARG QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0
1 21 ARG QD 53 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.120 0 0
1 21 ARG QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 LYS QB 18 no 100.0 0.0 0.000 0.013 0.013 12 4 no 0.213 0 0
1 22 LYS QD 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.035 0 0
1 22 LYS QE 102 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.007 0 0
1 22 LYS QG 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 23 TYR QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ARG QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ARG QD 24 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.144 0 0
1 24 ARG QG 64 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 25 ARG QB 88 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.097 0 0
1 25 ARG QD 87 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.260 0 0
1 25 ARG QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 PHE QB 101 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 28 LYS QB 63 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.011 0 0
1 28 LYS QD 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 28 LYS QE 100 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.011 0 0
1 29 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 31 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.060 0 0
1 31 GLU QG 85 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.185 0 0
1 32 GLY QA 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ASN QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ASN QD 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.018 0 0
1 34 LEU QB 51 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.183 0 0
1 34 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 40 24 no 0.000 0 0
1 36 GLY QA 99 no 100.0 0.0 0.000 0.002 0.002 4 4 no 0.098 0 0
1 37 TRP QB 50 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.079 0 0
1 38 CYS QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 HIS QB 43 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.098 0 0
1 41 GLN QB 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 41 GLN QE 9 no 100.0 0.0 0.000 0.013 0.013 16 4 no 0.281 0 0
1 41 GLN QG 41 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.075 0 0
1 42 ARG QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ARG QD 114 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.084 0 0
1 42 ARG QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 LYS QB 60 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.079 0 0
1 43 LYS QD 83 no 100.0 0.0 0.000 0.020 0.020 4 0 no 0.262 0 0
1 43 LYS QE 113 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.181 0 0
1 43 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 MET QB 12 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 44 MET QG 17 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.075 0 0
1 45 ARG QB 40 no 0.0 0.0 0.000 0.002 0.002 8 4 no 0.088 0 0
1 45 ARG QD 112 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.120 0 0
1 45 ARG QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 LYS QB 80 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.161 0 0
1 46 LYS QD 79 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.107 0 0
1 46 LYS QE 111 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.125 0 0
1 46 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 GLN QB 11 no 100.0 0.0 0.000 0.007 0.007 16 8 no 0.154 0 0
1 47 GLN QE 45 no 100.0 0.0 0.000 0.001 0.001 8 8 no 0.079 0 0
1 47 GLN QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.058 0 0
1 49 LYS QD 76 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.115 0 0
1 49 LYS QE 23 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.139 0 0
1 49 LYS QG 38 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.189 0 0
1 50 LEU QB 22 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.086 0 0
1 50 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 28 16 no 0.000 0 0
1 51 PRO QD 37 no 0.0 0.0 0.000 0.023 0.023 8 4 no 0.232 0 0
1 52 ASN QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ASN QD 36 no 100.0 0.0 0.000 0.011 0.011 8 4 no 0.225 0 0
1 53 ASP QB 21 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.117 0 0
1 54 ARG QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 ARG QD 74 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.187 0 0
1 54 ARG QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 ARG QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ARG QD 5 no 100.0 0.0 0.000 0.011 0.011 18 8 no 0.286 0 0
1 55 ARG QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.070 0 0
1 56 LEU QB 72 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.074 0 0
1 56 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 57 LEU QB 31 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.074 0 0
1 57 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 58 LEU QB 7 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 58 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 59 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 60 LYS QB 16 no 100.0 0.0 0.000 0.008 0.008 12 4 no 0.180 0 0
1 60 LYS QD 70 no 100.0 0.0 0.000 0.018 0.018 4 0 no 0.289 0 0
1 60 LYS QE 59 no 0.0 0.0 0.000 0.004 0.004 6 4 no 0.168 0 0
1 60 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 ILE QG 14 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.042 0 0
1 63 PHE QB 15 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.043 0 0
1 64 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 65 TRP QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 SER QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LEU QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 GLU QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_