Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
459014 | 2kuf RC | 16734 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kuf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 114
_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 30
_Stereo_assign_list.Total_e_low_states 0.082
_Stereo_assign_list.Total_e_high_states 1.409
_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 5 PRO QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 8 LYS QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 9 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0
1 10 ILE QG 51 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.001 0 0
1 11 PRO QB 110 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.056 0 0
1 11 PRO QD 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ASP QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.069 0 0
1 13 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
1 16 GLN QE 107 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.096 0 0
1 16 GLN QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 19 ASP QB 105 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.174 0 0
1 20 VAL QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 GLN QB 7 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.139 0 0
1 22 GLN QE 21 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.066 0 0
1 23 LYS QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 24 ASN QB 47 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.050 0 0
1 24 ASN QD 46 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.169 0 0
1 25 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 ASN QB 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 ASN QD 102 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.142 0 0
1 27 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 32 LYS QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 32 LYS QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 PHE QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 34 SER QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLN QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLN QE 50 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 35 GLN QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 ASP QB 96 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.089 0 0
1 40 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 ARG QD 40 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.116 0 0
1 42 ARG QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 PRO QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 VAL QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 ASN QB 20 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.088 0 0
1 51 ASN QD 91 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.112 0 0
1 52 PRO QD 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 PRO QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 VAL QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 PRO QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 61 ASP QB 86 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.105 0 0
1 63 VAL QG 18 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.063 0 0
1 64 ILE QG 114 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.046 0 0
1 65 GLU QB 85 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.183 0 0
1 65 GLU QG 84 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.174 0 0
1 66 LEU QB 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 66 LEU QD 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 GLN QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 67 GLN QE 4 no 0.0 0.0 0.000 0.005 0.005 10 4 no 0.187 0 0
1 68 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 69 SER QB 82 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.082 0 0
1 70 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 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 73 GLN QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 GLN QE 78 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.136 0 0
1 75 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 MET QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 PRO QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 79 LEU QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 SER QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 MET QB 73 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.102 0 0
1 82 MET QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.071 0 0
1 83 PHE QB 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 84 TRP QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 88 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 PRO QD 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 ARG QB 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.041 0 0
1 90 ARG QD 67 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.115 0 0
1 90 ARG QG 35 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.113 0 0
1 91 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 92 ARG QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 ARG QD 65 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.102 0 0
1 92 ARG QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 94 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 TRP QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 98 GLY QA 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0
1 100 LEU QB 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.046 0 0
1 100 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 ASP QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 LYS QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 103 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 106 VAL QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 111 SER QB 61 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.190 0 0
1 112 GLN QE 60 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.096 0 0
1 112 GLN QG 25 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.114 0 0
1 113 HIS QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 114 ASN QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 ARG QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 116 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.082 0 0
1 119 GLN QE 113 no 100.0 100.0 1.327 1.328 0.001 1 0 no 0.069 0 0
1 120 ASN QD 12 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.066 0 0
1 122 PRO QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 128 ASN QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 128 ASN QD 11 no 0.0 0.0 0.000 0.010 0.010 6 0 no 0.220 0 0
1 129 ARG QD 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 ARG QG 10 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 137 PHE QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 139 GLN QB 9 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.103 0 0
1 139 GLN QE 53 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.087 0 0
1 139 GLN QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.067 0 0
stop_
save_