Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
447131 | 2kok RC | 16517 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kok
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 146
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 4.8
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 4.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 25.965
_Stereo_assign_list.Total_e_high_states 321.400
_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 MET QB 107 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.009 0 0
1 5 MET QG 67 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.009 0 0
1 7 VAL QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 ILE QG 106 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 10 TYR QB 105 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 10 TYR QD 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ILE QG 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 ASN QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 CYS QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 16 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.011 0 0
1 18 MET QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 19 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.011 0 0
1 22 ARG QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 ARG QD 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 22 ARG QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 ILE QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 TRP QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 LEU QB 102 no 100.0 100.0 2.384 2.384 0.000 4 1 no 0.001 0 0
1 25 LEU QD 5 no 100.0 71.5 10.209 14.281 4.072 14 2 no 0.011 0 0
1 26 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 26 GLU QG 94 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.101 0 0
1 27 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 HIS QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 30 ILE QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 TYR QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.058 0 0
1 32 TYR QD 6 no 100.0 100.0 31.306 31.306 0.000 14 4 no 0.017 0 0
1 32 TYR QE 141 no 100.0 100.0 2.090 2.090 0.000 2 0 no 0.000 0 0
1 34 PHE QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 PHE QD 90 no 100.0 100.0 6.031 6.031 0.000 4 0 no 0.000 0 0
1 34 PHE QE 139 no 100.0 100.0 11.939 11.939 0.000 2 0 no 0.000 0 0
1 35 HIS QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 36 ASP QB 29 no 100.0 100.0 1.085 1.085 0.000 8 0 no 0.000 0 0
1 37 TYR QB 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.020 0 0
1 37 TYR QD 137 no 45.0 84.2 0.587 0.698 0.110 2 0 yes 1.466 9 9
1 37 TYR QE 108 no 45.0 84.1 1.853 2.203 0.350 3 0 yes 2.447 9 9
1 38 LYS QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LYS QB 52 no 100.0 100.0 1.025 1.025 0.000 6 0 no 0.014 0 0
1 40 GLU QG 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 41 GLY QA 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 42 LEU QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LEU QD 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 45 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 LEU QD 64 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.005 0 0
1 48 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 49 ARG QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 49 ARG QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 PHE QB 7 no 95.0 49.0 0.547 1.116 0.569 14 6 no 0.001 0 0
1 50 PHE QD 49 yes 100.0 100.0 11.016 11.016 0.000 6 0 no 0.003 0 0
1 50 PHE QE 41 yes 100.0 100.0 10.284 10.284 0.000 7 5 no 0.005 0 0
1 51 LEU QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 LEU QD 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LYS QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LYS QD 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 PRO QB 36 no 100.0 100.0 2.568 2.568 0.000 7 0 no 0.000 0 0
1 55 PRO QD 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 PRO QG 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 TRP QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 GLU QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 GLU QG 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0
1 58 GLN QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 GLN QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 LEU QB 19 no 100.0 100.0 0.730 0.730 0.000 10 3 no 0.057 0 0
1 59 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.001 0 0
1 60 LEU QB 40 no 100.0 100.0 1.541 1.541 0.000 7 2 no 0.000 0 0
1 60 LEU QD 3 no 100.0 100.0 14.100 14.100 0.000 15 4 no 0.012 0 0
1 61 ASN QB 68 no 100.0 100.0 1.875 1.875 0.000 5 1 no 0.026 0 0
1 61 ASN QD 38 no 100.0 100.0 2.168 2.169 0.000 7 1 no 0.034 0 0
1 62 ARG QB 37 no 100.0 100.0 0.576 0.576 0.000 7 1 no 0.021 0 0
1 62 ARG QD 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 62 ARG QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 PHE QB 32 yes 95.0 79.3 0.281 0.354 0.073 8 3 yes 0.679 0 19
1 67 PHE QD 13 yes 95.0 94.8 45.496 47.998 2.502 11 6 yes 3.553 5 5
1 67 PHE QE 34 yes 95.0 92.9 15.596 16.790 1.195 8 5 yes 2.057 3 3
1 68 ARG QB 24 no 100.0 62.4 1.507 2.416 0.909 9 2 no 0.014 0 0
1 68 ARG QD 122 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 68 ARG QG 39 no 100.0 56.0 1.535 2.742 1.208 7 2 no 0.012 0 0
1 70 LEU QB 25 no 100.0 100.0 0.795 0.795 0.000 9 4 no 0.022 0 0
1 71 PRO QB 62 no 100.0 100.0 0.392 0.392 0.000 6 2 no 0.000 0 0
1 71 PRO QD 21 no 100.0 100.0 1.102 1.102 0.000 10 6 no 0.016 0 0
1 72 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 74 VAL QG 2 no 100.0 100.0 16.780 16.781 0.001 24 8 no 0.061 0 0
1 75 ARG QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 ARG QD 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 ARG QG 11 no 100.0 0.0 0.000 1.398 1.398 12 4 no 0.196 0 0
1 76 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 77 ASN QB 23 no 100.0 100.0 1.010 1.010 0.000 9 2 no 0.000 0 0
1 77 ASN QD 104 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 78 VAL QG 18 no 100.0 0.0 0.000 10.968 10.968 10 2 yes 2.889 2 2
1 79 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.051 0 0
1 82 SER QB 31 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.035 0 0
1 84 ARG QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 ARG QD 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 ARG QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 GLU QB 10 no 100.0 100.0 7.718 7.718 0.000 12 4 no 0.001 0 0
1 85 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0
1 86 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.005 0 0
1 87 MET QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 MET QG 59 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.006 0 0
1 88 LEU QB 17 no 100.0 100.0 3.144 3.144 0.000 10 2 no 0.005 0 0
1 88 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 90 GLN QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 GLN QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 PRO QB 9 no 100.0 100.0 2.307 2.307 0.000 12 2 no 0.020 0 0
1 91 PRO QD 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 PRO QG 16 no 100.0 100.0 1.404 1.404 0.000 10 2 no 0.049 0 0
1 92 SER QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 MET QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 MET QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 94 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 96 ARG QB 116 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.103 0 0
1 97 PRO QB 8 no 100.0 100.0 1.779 1.779 0.000 13 2 no 0.013 0 0
1 97 PRO QD 15 no 100.0 100.0 2.254 2.254 0.000 10 2 no 0.008 0 0
1 97 PRO QG 35 no 100.0 100.0 1.060 1.060 0.000 7 0 no 0.029 0 0
1 98 VAL QG 1 no 100.0 88.5 20.106 22.710 2.604 25 7 no 0.064 0 0
1 99 LEU QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 LEU QD 58 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.006 0 0
1 100 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 GLU QG 103 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.005 0 0
1 102 ASP QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 LEU QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.005 0 0
1 107 VAL QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 GLY QA 146 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.004 0 0
1 110 LYS QB 12 no 100.0 100.0 0.904 0.904 0.000 11 6 no 0.004 0 0
1 111 PRO QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 111 PRO QD 57 no 100.0 100.0 1.073 1.073 0.000 6 2 no 0.000 0 0
1 113 GLN QB 56 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.004 0 0
1 113 GLN QG 14 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 114 TYR QB 22 no 100.0 100.0 2.271 2.271 0.000 9 2 no 0.000 0 0
1 114 TYR QD 30 yes 100.0 100.0 35.244 35.244 0.000 8 1 no 0.013 0 0
1 115 GLU QB 26 no 100.0 100.0 3.398 3.398 0.000 8 0 no 0.011 0 0
1 115 GLU QG 4 no 100.0 100.0 0.920 0.920 0.000 14 2 no 0.016 0 0
1 117 TYR QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 117 TYR QD 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 118 PHE QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 PHE QD 42 yes 100.0 100.0 13.442 13.442 0.000 6 0 no 0.004 0 0
1 119 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 119 LYS QE 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 120 LEU QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_