Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
458873 | 2ki3 RC | 16260 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ki3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 149
_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 0.045
_Stereo_assign_list.Total_e_high_states 111.493
_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 3 GLN QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 GLU QB 72 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 6 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 6 LEU QD 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLU QG 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 8 GLN QG 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 9 VAL QG 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 HIS QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 11 LEU QB 111 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 13 GLU QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 14 ASP QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 GLY QA 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 16 GLY QA 13 no 100.0 100.0 1.499 1.499 0.000 15 6 no 0.023 0 0
1 17 VAL QG 1 no 100.0 100.0 25.392 25.394 0.002 46 11 no 0.090 0 0
1 18 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.018 0 0
1 19 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 19 LYS QD 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 LYS QE 75 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.013 0 0
1 19 LYS QG 70 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.120 0 0
1 21 ILE QG 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.029 0 0
1 22 LEU QD 10 no 100.0 0.0 0.000 0.005 0.005 16 4 no 0.248 0 0
1 23 ARG QD 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 24 LYS QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLY QA 18 no 100.0 100.0 1.974 1.974 0.000 13 4 no 0.012 0 0
1 26 GLU QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 GLY QA 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 GLY QA 105 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.076 0 0
1 29 GLU QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLU QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 31 ASN QB 45 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.070 0 0
1 33 PRO QD 53 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.024 0 0
1 33 PRO QG 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LYS QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 LYS QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 35 LYS QD 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 LYS QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 36 GLY QA 99 no 100.0 100.0 1.210 1.210 0.000 4 0 no 0.026 0 0
1 37 ASN QB 40 no 100.0 100.0 1.575 1.575 0.001 9 0 no 0.081 0 0
1 38 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 GLU QG 33 no 100.0 100.0 0.751 0.751 0.000 10 0 no 0.035 0 0
1 39 VAL QG 20 no 100.0 0.0 0.000 0.009 0.009 12 0 no 0.156 0 0
1 41 VAL QG 3 no 100.0 100.0 29.678 29.678 0.000 29 2 no 0.053 0 0
1 42 HIS QB 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 TYR QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 VAL QG 17 no 0.0 0.0 0.000 0.002 0.002 14 8 no 0.092 0 0
1 45 GLY QA 44 no 100.0 100.0 1.413 1.413 0.000 8 0 no 0.000 0 0
1 46 LYS QB 8 no 100.0 100.0 2.655 2.656 0.000 16 3 no 0.047 0 0
1 46 LYS QG 25 no 100.0 99.8 0.430 0.431 0.001 11 0 no 0.129 0 0
1 47 LEU QB 9 no 100.0 100.0 2.770 2.770 0.000 16 4 no 0.024 0 0
1 47 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.005 0 0
1 48 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 SER QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLY QA 112 no 100.0 100.0 1.839 1.839 0.000 3 1 no 0.046 0 0
1 52 LYS QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 53 VAL QG 49 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.047 0 0
1 54 PHE QB 76 no 100.0 100.0 2.424 2.424 0.000 5 0 no 0.029 0 0
1 55 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 56 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.006 0 0
1 57 SER QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 58 ARG QD 24 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.010 0 0
1 58 ARG QG 65 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.175 0 0
1 59 GLU QB 26 no 100.0 100.0 2.084 2.084 0.000 11 2 no 0.026 0 0
1 60 ARG QB 74 no 100.0 100.0 0.733 0.734 0.000 6 2 no 0.029 0 0
1 60 ARG QD 110 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.019 0 0
1 60 ARG QG 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 61 ASN QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 VAL QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 PRO QB 32 no 100.0 100.0 1.202 1.202 0.000 10 0 no 0.020 0 0
1 63 PRO QD 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 PRO QG 93 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.051 0 0
1 64 PHE QB 48 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.008 0 0
1 65 LYS QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 LYS QE 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 65 LYS QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 67 HIS QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 LEU QD 14 no 0.0 0.0 0.000 0.000 0.000 14 0 no 0.016 0 0
1 69 GLY QA 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 70 GLN QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 GLN QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 71 GLY QA 149 no 100.0 100.0 0.791 0.791 0.000 2 1 no 0.000 0 0
1 72 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0
1 73 VAL QG 2 no 100.0 100.0 6.744 6.744 0.001 30 6 no 0.033 0 0
1 74 ILE QG 15 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.028 0 0
1 75 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 76 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 77 TRP QB 27 no 100.0 100.0 0.642 0.642 0.000 11 3 no 0.032 0 0
1 78 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 79 ILE QG 31 no 100.0 100.0 2.554 2.554 0.000 10 0 no 0.000 0 0
1 80 CYS QB 37 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 81 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0
1 83 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 84 MET QB 30 no 100.0 100.0 1.803 1.803 0.000 10 0 no 0.005 0 0
1 84 MET QG 19 no 100.0 100.0 0.984 0.984 0.000 12 0 no 0.023 0 0
1 86 LYS QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 86 LYS QD 39 no 90.0 100.0 0.487 0.487 0.000 9 0 no 0.036 0 0
1 86 LYS QE 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 LYS QG 36 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.017 0 0
1 87 ASN QB 7 no 100.0 100.0 1.523 1.524 0.000 20 8 no 0.044 0 0
1 87 ASN QD 109 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 88 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 88 GLU QG 84 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.098 0 0
1 89 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.089 0 0
1 89 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 92 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.026 0 0
1 93 ARG QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 ARG QD 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 93 ARG QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 94 LEU QB 50 no 100.0 100.0 2.334 2.334 0.000 8 3 no 0.063 0 0
1 94 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 95 ASP QB 4 no 100.0 99.9 5.034 5.037 0.003 29 9 no 0.128 0 0
1 96 SER QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 LYS QB 23 no 100.0 100.0 1.553 1.553 0.000 12 4 no 0.023 0 0
1 97 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 98 TYR QB 11 no 100.0 100.0 0.924 0.924 0.000 16 5 no 0.019 0 0
1 99 GLY QA 12 no 100.0 99.9 5.639 5.643 0.003 15 2 no 0.104 0 0
1 100 TYR QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 101 GLY QA 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 102 GLU QG 79 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 103 GLU QB 125 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.221 0 0
1 103 GLU QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 104 GLY QA 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 CYS QB 29 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.001 0 0
1 107 GLU QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 ILE QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 PRO QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 PRO QD 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 111 GLY QA 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.030 0 0
1 112 ASN QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
1 114 VAL QG 35 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.112 0 0
1 115 LEU QB 58 no 80.0 99.9 1.300 1.300 0.001 7 2 no 0.061 0 0
1 115 LEU QD 22 no 0.0 0.0 0.000 0.000 0.000 12 2 no 0.021 0 0
1 116 ILE QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 PHE QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 118 GLU QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 ILE QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 GLU QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 121 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 20 6 no 0.053 0 0
1 122 ILE QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 PHE QB 21 no 100.0 100.0 1.194 1.194 0.000 12 2 no 0.005 0 0
1 125 ARG QB 28 no 95.0 100.0 0.315 0.315 0.000 11 4 no 0.016 0 0
1 125 ARG QD 51 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.057 0 0
stop_
save_