Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
438799 | 2k5l RC | 15841 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k5l
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 123
_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 0.098
_Stereo_assign_list.Total_e_high_states 5.566
_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 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 1 MET QG 87 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 2 PHE QB 82 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 3 SER QB 14 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.060 0 0
1 4 LEU QB 5 no 100.0 0.0 0.000 0.000 0.000 24 14 no 0.060 0 0
1 4 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 5 ARG QB 45 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.212 0 0
1 5 ARG QD 55 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.227 0 0
1 5 ARG QG 36 no 15.0 16.4 0.001 0.008 0.007 10 0 no 0.165 0 0
1 6 ASP QB 35 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.132 0 0
1 8 LYS QB 10 no 100.0 0.0 0.000 0.000 0.000 20 16 no 0.000 0 0
1 8 LYS QD 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 8 LYS QE 86 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 8 LYS QG 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 CYS QB 21 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.007 0 0
1 10 GLY QA 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLN QB 13 no 100.0 100.0 0.900 0.900 0.000 18 8 no 0.017 0 0
1 11 GLN QE 68 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.009 0 0
1 11 GLN QG 46 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 13 VAL QG 3 no 85.0 100.0 0.069 0.069 0.000 33 6 no 0.000 0 0
1 14 LYS QB 26 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.006 0 0
1 14 LYS QD 80 no 0.0 0.0 0.000 0.016 0.016 6 0 no 0.236 0 0
1 14 LYS QE 30 no 100.0 0.0 0.000 0.004 0.004 12 8 no 0.161 0 0
1 14 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 15 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.000 0 0
1 16 VAL QG 11 no 5.0 100.0 0.001 0.001 0.000 18 2 no 0.000 0 0
1 17 LYS QB 29 no 100.0 0.0 0.000 0.003 0.003 12 8 no 0.130 0 0
1 17 LYS QD 104 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.084 0 0
1 17 LYS QE 112 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 17 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 LEU QB 59 no 100.0 99.8 0.253 0.254 0.000 8 2 no 0.088 0 0
1 18 LEU QD 4 no 35.0 100.0 0.210 0.210 0.000 28 4 no 0.000 0 0
1 19 HIS QB 43 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.099 0 0
1 20 GLY QA 123 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 22 GLY QA 71 no 100.0 0.0 0.000 0.005 0.005 8 8 no 0.190 0 0
1 24 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 24 LEU QD 15 no 40.0 100.0 0.462 0.462 0.000 17 2 no 0.000 0 0
1 25 LYS QB 22 no 100.0 0.0 0.000 0.007 0.007 14 10 no 0.190 0 0
1 25 LYS QD 78 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.133 0 0
1 25 LYS QE 31 no 100.0 0.0 0.000 0.001 0.001 12 10 no 0.088 0 0
1 25 LYS QG 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 ARG QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 26 ARG QD 100 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.108 0 0
1 26 ARG QG 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 ARG QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 27 ARG QD 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.052 0 0
1 27 ARG QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 ILE QG 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 MET QB 34 no 0.0 0.0 0.000 0.002 0.002 10 0 no 0.109 0 0
1 29 MET QG 58 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 30 ASP QB 54 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.085 0 0
1 31 MET QB 18 no 90.0 99.8 0.762 0.764 0.002 15 7 no 0.115 0 0
1 31 MET QG 57 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 32 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 33 ILE QG 56 no 0.0 0.0 0.000 0.002 0.002 8 2 no 0.115 0 0
1 35 ARG QB 67 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 35 ARG QD 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ARG QG 96 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.120 0 0
1 36 GLY QA 70 no 100.0 0.0 0.000 0.001 0.001 8 8 no 0.102 0 0
1 37 CYS QB 12 no 100.0 0.0 0.000 0.002 0.002 18 8 no 0.108 0 0
1 38 GLU QB 33 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.012 0 0
1 38 GLU QG 53 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.073 0 0
1 39 ILE QG 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 TYR QB 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.026 0 0
1 41 ILE QG 20 no 0.0 0.0 0.000 0.001 0.001 14 2 no 0.113 0 0
1 42 ARG QB 25 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.053 0 0
1 42 ARG QD 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 43 LYS QD 75 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.210 0 0
1 43 LYS QE 84 no 0.0 0.0 0.000 0.001 0.001 6 4 no 0.126 0 0
1 43 LYS QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 VAL QG 6 no 100.0 100.0 2.230 2.230 0.000 23 4 no 0.000 0 0
1 46 PRO QB 111 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 46 PRO QD 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 PRO QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LEU QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 48 GLY QA 108 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 49 ASP QB 17 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.026 0 0
1 50 PRO QB 47 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.072 0 0
1 50 PRO QG 69 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 51 ILE QG 19 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 52 GLN QB 83 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.053 0 0
1 52 GLN QE 110 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 52 GLN QG 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 ILE QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 54 ASN QB 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.044 0 0
1 54 ASN QD 65 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.069 0 0
1 55 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 22 16 no 0.000 0 0
1 56 ARG QB 64 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 56 ARG QD 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 ARG QG 63 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 58 TYR QB 23 no 100.0 0.0 0.000 0.002 0.002 12 2 no 0.173 0 0
1 59 GLU QB 115 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.147 0 0
1 59 GLU QG 62 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.069 0 0
1 60 LEU QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.073 0 0
1 60 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 23 8 no 0.000 0 0
1 61 SER QB 28 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 62 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 62 LEU QD 16 no 45.0 100.0 0.058 0.058 0.000 16 1 no 0.000 0 0
1 63 ARG QB 50 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.083 0 0
1 63 ARG QD 41 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.015 0 0
1 63 ARG QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LYS QB 27 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.026 0 0
1 64 LYS QD 40 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 64 LYS QE 109 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 64 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 65 SER QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 GLU QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 68 GLU QG 24 no 100.0 0.0 0.000 0.004 0.004 12 4 no 0.212 0 0
1 69 MET QB 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.065 0 0
1 69 MET QG 61 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 70 ILE QG 60 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 71 GLU QB 38 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.184 0 0
1 71 GLU QG 72 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.067 0 0
1 72 VAL QG 1 no 100.0 100.0 0.194 0.194 0.000 40 11 no 0.000 0 0
1 73 GLU QB 107 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.098 0 0
1 73 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 LEU QB 48 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.058 0 0
1 74 LEU QD 2 no 60.0 100.0 0.327 0.327 0.000 35 9 no 0.000 0 0
1 75 GLU QB 32 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.012 0 0
1 75 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
stop_
save_