Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
443022 | 2kdx RC | 16126 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kdx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 109
_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 0.498
_Stereo_assign_list.Total_e_high_states 37.473
_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 4 HIS QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLU QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 8 VAL QG 10 no 100.0 0.0 0.000 0.016 0.016 12 0 no 0.181 0 0
1 9 VAL QG 6 no 100.0 0.0 0.000 0.002 0.002 14 0 no 0.119 0 0
1 12 LEU QD 48 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.101 0 0
1 13 ILE QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 16 CYS QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLU QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 HIS QB 31 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.099 0 0
1 21 LYS QG 8 no 100.0 99.3 2.432 2.449 0.017 13 0 no 0.179 0 0
1 22 LYS QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ASN QB 5 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.028 0 0
1 24 GLN QE 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 28 ILE QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 ARG QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.081 0 0
1 31 VAL QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 32 VAL QG 22 no 100.0 100.0 5.049 5.049 0.000 9 0 no 0.003 0 0
1 33 VAL QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 GLY QA 7 no 100.0 100.0 1.324 1.325 0.000 14 2 no 0.035 0 0
1 36 GLY QA 17 no 100.0 100.0 0.435 0.435 0.000 10 3 no 0.000 0 0
1 37 GLU QB 49 no 100.0 99.3 2.648 2.666 0.018 6 1 no 0.555 0 1
1 37 GLU QG 30 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.150 0 0
1 38 ARG QB 68 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.088 0 0
1 39 SER QB 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.097 0 0
1 41 MET QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 MET QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 LYS QB 28 no 100.0 92.2 3.256 3.533 0.277 8 0 no 0.902 0 9
1 43 LYS QD 101 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.108 0 0
1 43 LYS QG 47 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.118 0 0
1 45 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 45 LEU QD 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 PHE QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 VAL QG 9 no 100.0 0.0 0.000 0.007 0.007 12 0 no 0.117 0 0
1 50 PHE QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 GLU QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 51 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 53 PHE QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 55 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 GLU QG 21 no 100.0 98.5 0.803 0.815 0.012 9 0 no 0.218 0 0
1 56 GLU QB 44 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.070 0 0
1 58 LEU QB 43 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.132 0 0
1 58 LEU QD 62 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.076 0 0
1 59 VAL QG 2 no 100.0 99.9 1.586 1.587 0.001 20 0 no 0.091 0 0
1 60 CYS QB 15 no 100.0 0.0 0.000 0.013 0.013 10 0 no 0.176 0 0
1 61 LYS QB 52 no 100.0 100.0 0.905 0.905 0.000 5 0 no 0.004 0 0
1 61 LYS QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 LEU QD 27 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.126 0 0
1 66 ASP QB 42 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.103 0 0
1 67 ILE QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 68 VAL QG 41 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.050 0 0
1 71 LYS QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LYS QE 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 VAL QG 40 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.075 0 0
1 73 GLU QB 11 no 100.0 99.9 1.994 1.995 0.001 12 2 no 0.103 0 0
1 73 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 74 LEU QB 14 no 100.0 99.8 0.464 0.465 0.001 10 0 no 0.081 0 0
1 75 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 CYS QB 4 no 100.0 99.2 2.554 2.574 0.020 15 0 no 0.153 0 0
1 77 LYS QB 18 no 100.0 98.8 0.786 0.796 0.010 10 4 no 0.128 0 0
1 77 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 78 ASP QB 91 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.060 0 0
1 79 CYS QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 HIS QB 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 82 VAL QG 26 no 100.0 0.0 0.000 0.009 0.009 8 0 no 0.178 0 0
1 85 PRO QD 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 ASN QD 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.067 0 0
1 88 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 LEU QD 56 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.053 0 0
1 89 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 90 TYR QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 GLY QA 77 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 92 VAL QG 1 no 100.0 99.9 3.729 3.734 0.005 23 4 no 0.102 0 0
1 94 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 GLU QG 25 no 100.0 0.0 0.000 0.011 0.011 8 0 no 0.152 0 0
1 95 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.052 0 0
1 95 LYS QD 32 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.074 0 0
1 95 LYS QG 24 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.082 0 0
1 96 CYS QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 97 HIS QB 50 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.085 0 0
1 99 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 100 ASN QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 100 ASN QD 3 no 100.0 99.4 1.821 1.832 0.010 19 4 no 0.128 0 0
1 101 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.022 0 0
1 102 ILE QG 20 no 100.0 99.9 3.003 3.006 0.003 9 0 no 0.060 0 0
1 103 ILE QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 GLN QB 16 no 100.0 100.0 0.786 0.786 0.000 10 2 no 0.056 0 0
1 105 GLN QE 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 GLY QA 76 no 100.0 0.0 0.000 0.013 0.013 4 2 no 0.147 0 0
1 107 ASN QB 13 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.098 0 0
1 107 ASN QD 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 108 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 109 MET QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 MET QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0
1 111 LEU QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 112 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.024 0 0
1 113 SER QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.039 0 0
1 114 LEU QB 12 no 100.0 99.8 3.399 3.407 0.008 11 0 no 0.136 0 0
1 114 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 115 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 MET QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 117 LEU QB 79 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.118 0 0
1 119 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
stop_
save_