Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
408680 | 1z1z RC | 6434 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1z1z
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 130
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.5
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 0.849
_Stereo_assign_list.Total_e_high_states 63.971
_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 6 LEU QB 53 no 100.0 95.6 3.198 3.346 0.148 9 5 no 0.384 0 0
1 6 LEU QD 33 no 100.0 99.9 3.873 3.879 0.006 12 7 no 0.054 0 0
1 10 VAL QG 58 no 100.0 98.4 9.501 9.654 0.153 8 2 no 0.384 0 0
1 11 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 11 LEU QD 129 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 14 LEU QB 77 no 100.0 100.0 0.522 0.522 0.000 6 4 no 0.000 0 0
1 14 LEU QD 26 no 100.0 99.4 2.671 2.689 0.017 14 5 no 0.132 0 0
1 15 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 16 LYS QB 88 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 16 LYS QD 110 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 16 LYS QE 89 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 16 LYS QG 15 no 100.0 0.0 0.000 0.000 0.000 17 6 no 0.000 0 0
1 17 HIS QB 13 no 100.0 0.0 0.000 0.001 0.001 17 3 no 0.027 0 0
1 18 ASP QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLY QA 86 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 23 PHE QB 18 no 100.0 0.0 0.000 0.000 0.000 16 3 no 0.000 0 0
1 24 PHE QB 12 no 100.0 0.0 0.000 0.000 0.000 17 0 no 0.000 0 0
1 25 ASP QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 ARG QB 32 no 100.0 0.0 0.000 0.000 0.000 12 5 no 0.000 0 0
1 27 ARG QD 78 no 100.0 0.0 0.000 0.000 0.000 6 5 no 0.000 0 0
1 27 ARG QG 102 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 28 PRO QB 24 no 100.0 100.0 0.003 0.003 0.000 15 5 no 0.053 0 0
1 28 PRO QD 23 no 100.0 0.0 0.000 0.000 0.000 15 5 no 0.000 0 0
1 28 PRO QG 16 no 100.0 0.0 0.000 0.000 0.000 17 11 no 0.000 0 0
1 30 VAL QG 38 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.000 0 0
1 31 PHE QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 ASP QB 41 yes 100.0 94.4 0.109 0.115 0.007 10 0 no 0.081 0 0
1 33 GLU QB 96 no 100.0 100.0 0.093 0.093 0.000 4 0 no 0.000 0 0
1 35 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 PHE QB 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 VAL QG 3 no 100.0 99.8 2.747 2.753 0.005 20 1 no 0.072 0 0
1 41 VAL QG 109 no 100.0 99.8 1.683 1.686 0.003 3 0 no 0.056 0 0
1 42 TYR QB 62 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 43 LEU QB 22 no 100.0 96.3 1.877 1.950 0.072 16 8 no 0.269 0 0
1 43 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0
1 45 GLY QA 108 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 48 TYR QB 85 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 51 GLU QB 128 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 51 GLU QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLU QB 95 no 100.0 100.0 0.001 0.001 0.000 4 0 no 0.030 0 0
1 52 GLU QG 127 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 53 LEU QB 84 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 53 LEU QD 126 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 54 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 55 SER QB 40 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 58 TRP QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 GLN QB 87 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 59 GLN QE 112 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 59 GLN QG 98 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 61 GLU QB 4 no 100.0 0.0 0.000 0.000 0.000 19 2 no 0.000 0 0
1 61 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 62 LEU QB 9 no 100.0 89.5 0.136 0.151 0.016 18 5 no 0.126 0 0
1 62 LEU QD 46 no 100.0 98.4 7.980 8.108 0.128 10 5 no 0.269 0 0
1 63 HIS QB 49 no 100.0 85.6 0.116 0.135 0.019 9 0 no 0.140 0 0
1 65 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 65 GLU QG 125 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 66 VAL QG 1 no 100.0 99.9 0.320 0.320 0.000 22 4 no 0.018 0 0
1 67 PHE QB 11 no 100.0 100.0 0.250 0.250 0.000 17 0 no 0.000 0 0
1 68 LEU QB 101 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 68 LEU QD 6 no 100.0 100.0 4.189 4.191 0.002 19 8 no 0.026 0 0
1 69 PRO QB 83 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 69 PRO QG 124 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 71 GLN QB 107 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
1 71 GLN QE 119 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 71 GLN QG 42 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 72 VAL QG 8 no 100.0 99.0 2.849 2.879 0.030 18 5 no 0.173 0 0
1 73 PRO QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 PRO QD 82 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 73 PRO QG 111 no 100.0 100.0 0.000 0.000 0.000 3 2 no 0.012 0 0
1 74 ASP QB 48 no 100.0 100.0 0.085 0.085 0.000 9 0 no 0.000 0 0
1 75 SER QB 100 no 100.0 100.0 2.650 2.650 0.000 4 2 no 0.012 0 0
1 76 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 76 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 LEU QB 19 yes 100.0 69.9 0.158 0.225 0.068 16 4 no 0.260 0 0
1 77 LEU QD 2 no 100.0 100.0 0.640 0.640 0.000 21 7 no 0.005 0 0
1 78 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 80 TRP QB 20 no 100.0 0.0 0.000 0.000 0.000 16 5 no 0.000 0 0
1 81 MET QB 71 no 100.0 100.0 0.112 0.112 0.000 6 0 no 0.000 0 0
1 82 GLU QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 GLU QG 123 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 83 SER QB 106 no 100.0 100.0 0.013 0.013 0.000 3 0 no 0.116 0 0
1 84 ARG QB 45 no 100.0 100.0 0.000 0.000 0.000 10 3 no 0.002 0 0
1 84 ARG QD 130 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 84 ARG QG 52 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 86 TYR QB 105 no 100.0 100.0 0.004 0.004 0.000 3 0 no 0.000 0 0
1 87 PRO QB 60 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 87 PRO QD 14 no 100.0 0.0 0.000 0.000 0.000 17 6 no 0.000 0 0
1 87 PRO QG 99 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 88 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 18 5 no 0.000 0 0
1 89 MET QB 70 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 89 MET QG 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 90 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 PRO QB 59 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 93 PRO QD 44 no 100.0 0.0 0.000 0.000 0.000 10 3 no 0.000 0 0
1 93 PRO QG 122 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 95 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.000 0 0
1 95 LEU QD 5 no 100.0 98.9 10.876 10.997 0.121 19 5 no 0.241 0 0
1 97 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 98 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 98 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 101 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 102 MET QB 67 no 100.0 100.0 0.252 0.252 0.000 6 0 no 0.000 0 0
1 102 MET QG 104 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 103 VAL QG 81 no 100.0 100.0 0.150 0.150 0.000 5 0 no 0.000 0 0
1 105 SER QB 34 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 106 GLY QA 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 107 TYR QB 80 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 108 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 109 TYR QB 28 no 100.0 100.0 0.000 0.000 0.000 12 0 no 0.016 0 0
1 110 ARG QB 117 no 100.0 100.0 0.006 0.006 0.000 2 1 no 0.075 0 0
1 110 ARG QG 121 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 111 ARG QB 36 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.000 0 0
1 111 ARG QD 118 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 111 ARG QG 103 no 100.0 99.4 0.685 0.689 0.004 4 3 no 0.063 0 0
1 112 ASP QB 120 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 113 ASP QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 116 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 117 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 12 3 no 0.000 0 0
1 117 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 10 3 no 0.000 0 0
1 118 TRP QB 17 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 119 SER QB 21 no 100.0 74.9 0.033 0.044 0.011 16 7 no 0.173 0 0
1 120 SER QB 57 no 100.0 81.6 0.005 0.006 0.001 8 1 no 0.075 0 0
1 122 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 123 LEU QB 50 no 100.0 100.0 0.002 0.002 0.000 9 2 no 0.000 0 0
1 123 LEU QD 29 no 100.0 45.0 0.030 0.067 0.037 12 2 no 0.168 0 0
1 125 TYR QB 27 no 100.0 100.0 0.011 0.011 0.000 13 2 no 0.106 0 0
1 126 VAL QG 64 no 100.0 100.0 5.289 5.289 0.000 7 2 no 0.000 0 0
stop_
save_