Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
445686 | 2kke RC | 16357 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kke
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 148
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.7
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.909
_Stereo_assign_list.Total_e_high_states 5.715
_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 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 1 MET QG 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 GLY QA 60 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 4 ARG QD 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 PRO QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 PRO QG 114 no 10.0 100.0 0.002 0.002 0.000 3 2 no 0.000 0 0
1 9 GLY QA 148 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 LEU QB 85 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 10 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 11 LYS QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LYS QE 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LYS QG 89 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 12 ASP QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LYS QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 LYS QG 66 no 100.0 100.0 0.000 0.000 0.000 7 1 no 0.053 0 0
1 15 PRO QD 146 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 16 VAL QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 VAL QG 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 VAL QG 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 ARG QB 65 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 19 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 20 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 20 LEU QD 23 no 100.0 100.0 0.000 0.000 0.000 12 6 no 0.033 0 0
1 21 TYR QB 42 no 100.0 0.0 0.000 0.000 0.000 10 5 no 0.000 0 0
1 21 TYR QD 27 no 50.0 95.4 0.288 0.302 0.014 11 6 no 0.381 0 0
1 21 TYR QE 49 no 5.0 100.0 0.007 0.007 0.000 9 5 no 0.000 0 0
1 22 PRO QB 112 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 22 PRO QD 110 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.029 0 0
1 22 PRO QG 108 no 100.0 100.0 0.000 0.000 0.000 4 1 no 0.074 0 0
1 23 ASP QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 24 GLU QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 ILE QG 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 26 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 28 LEU QB 84 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 28 LEU QD 6 no 85.0 87.7 1.002 1.143 0.140 22 13 no 0.232 0 0
1 29 LYS QB 90 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 29 LYS QD 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LYS QG 59 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.034 0 0
1 30 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 31 ARG QB 39 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 31 ARG QD 18 no 100.0 0.0 0.000 0.000 0.000 13 8 no 0.000 0 0
1 31 ARG QG 93 no 100.0 100.0 0.000 0.000 0.000 5 3 no 0.063 0 0
1 32 VAL QG 4 no 5.0 100.0 0.000 0.000 0.000 22 8 no 0.000 0 0
1 33 PRO QB 88 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 33 PRO QD 14 no 100.0 0.0 0.000 0.000 0.000 14 7 no 0.000 0 0
1 33 PRO QG 68 no 5.0 100.0 0.006 0.006 0.000 7 2 no 0.000 0 0
1 35 ASN QB 32 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 35 ASN QD 81 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 37 SER QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 MET QB 76 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 39 SER QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 TYR QB 46 no 5.0 100.0 0.001 0.001 0.000 9 2 no 0.000 0 0
1 41 TYR QD 8 no 95.0 99.8 0.036 0.036 0.000 19 10 no 0.788 0 1
1 41 TYR QE 10 yes 90.0 99.2 0.276 0.278 0.002 15 8 no 0.204 0 0
1 42 ILE QG 12 no 20.0 100.0 0.003 0.003 0.000 14 4 no 0.000 0 0
1 43 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 43 ARG QG 145 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 44 ARG QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ARG QG 34 no 35.0 93.0 0.306 0.329 0.023 10 3 no 0.526 0 1
1 45 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 46 ILE QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LEU QB 25 no 25.0 96.7 0.720 0.745 0.024 11 5 no 0.540 0 1
1 47 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 13 8 no 0.000 0 0
1 48 ASN QB 80 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 48 ASN QD 38 no 100.0 0.0 0.000 0.023 0.023 10 4 no 0.526 0 1
1 49 HIS QB 29 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 50 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 50 LEU QD 2 no 25.0 47.0 0.022 0.046 0.024 23 7 no 0.642 0 1
1 51 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 51 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 52 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.052 0 0
1 53 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
2 1 MET QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 1 MET QG 127 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.233 0 0
2 3 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
2 4 ARG QD 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 6 PRO QB 79 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 6 PRO QG 113 no 100.0 100.0 0.000 0.000 0.000 3 2 no 0.034 0 0
2 9 GLY QA 147 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 10 LEU QB 83 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 10 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
2 11 LYS QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 11 LYS QE 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 11 LYS QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 12 ASP QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 14 LYS QB 99 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.153 0 0
2 14 LYS QG 63 no 100.0 100.0 0.000 0.000 0.000 7 1 no 0.074 0 0
2 15 PRO QD 144 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 16 VAL QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 17 VAL QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 18 VAL QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 19 ARG QB 62 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
2 19 ARG QG 92 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
2 20 LEU QB 109 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 20 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
2 21 TYR QB 41 no 100.0 0.0 0.000 0.000 0.000 10 5 no 0.000 0 0
2 21 TYR QD 26 no 20.0 74.9 0.073 0.097 0.024 11 6 no 0.540 0 1
2 21 TYR QE 48 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0
2 22 PRO QB 111 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 22 PRO QD 143 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 22 PRO QG 106 no 100.0 100.0 0.000 0.000 0.000 4 1 no 0.053 0 0
2 23 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 24 GLU QB 105 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
2 24 GLU QG 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 25 ILE QG 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 26 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
2 26 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
2 28 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 28 LEU QD 5 no 85.0 90.8 1.006 1.108 0.102 22 13 no 0.844 0 2
2 29 LYS QB 87 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 29 LYS QD 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 29 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
2 30 SER QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 31 ARG QB 36 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
2 31 ARG QD 16 no 100.0 0.0 0.000 0.000 0.000 13 8 no 0.000 0 0
2 31 ARG QG 91 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
2 32 VAL QG 3 no 10.0 100.0 0.006 0.006 0.000 22 8 no 0.000 0 0
2 33 PRO QB 86 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 33 PRO QD 13 no 5.0 52.3 0.004 0.007 0.003 14 7 no 0.028 0 0
2 33 PRO QG 67 no 95.0 15.9 0.032 0.202 0.170 7 2 no 0.310 0 0
2 35 ASN QB 31 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
2 35 ASN QD 78 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 37 SER QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 38 MET QB 74 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
2 39 SER QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 41 TYR QB 45 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
2 41 TYR QD 7 no 20.0 76.8 0.026 0.034 0.008 19 10 no 0.310 0 0
2 41 TYR QE 9 no 85.0 30.2 0.098 0.324 0.226 15 8 yes 1.416 2 7
2 42 ILE QG 11 no 10.0 100.0 0.000 0.000 0.000 14 4 no 0.000 0 0
2 43 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
2 43 ARG QG 142 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 44 ARG QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 44 ARG QD 43 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
2 44 ARG QG 33 no 55.0 100.0 0.313 0.313 0.000 10 3 no 0.000 0 0
2 45 ILE QG 19 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
2 46 ILE QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 47 LEU QB 24 no 25.0 96.7 0.468 0.484 0.016 11 5 no 0.381 0 0
2 47 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 13 8 no 0.000 0 0
2 48 ASN QB 77 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 48 ASN QD 35 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.112 0 0
2 49 HIS QB 28 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 50 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
2 50 LEU QD 1 no 25.0 44.0 0.081 0.185 0.104 23 7 no 0.111 0 0
2 51 GLU QB 70 no 10.0 100.0 0.028 0.028 0.000 7 3 no 0.000 0 0
2 51 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
2 52 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
stop_
save_