Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
408197 | 1yr1 RC | 6395 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1yr1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 113
_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 25
_Stereo_assign_list.Total_e_low_states 0.140
_Stereo_assign_list.Total_e_high_states 55.985
_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 2 SER QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 3 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 4 TRP QB 20 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.006 0 0
1 6 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.004 0 0
1 6 ARG QD 17 no 100.0 0.0 0.000 0.000 0.000 20 10 no 0.004 0 0
1 10 VAL QG 1 no 100.0 100.0 7.299 7.299 0.000 57 13 no 0.028 0 0
1 11 TYR QB 30 no 92.0 100.0 0.003 0.003 0.000 12 4 no 0.000 0 0
1 12 ASP QB 33 no 100.0 99.6 0.065 0.065 0.000 11 2 no 0.037 0 0
1 14 GLN QE 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLN QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 PHE QB 36 no 100.0 99.5 1.339 1.345 0.007 10 1 no 0.086 0 0
1 17 PHE QB 19 no 100.0 100.0 1.451 1.451 0.000 16 7 no 0.034 0 0
1 18 PRO QB 55 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 18 PRO QD 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.039 0 0
1 19 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 LEU QD 13 no 100.0 0.0 0.000 0.026 0.026 22 6 no 0.147 0 0
1 20 LEU QB 16 no 100.0 99.9 1.302 1.303 0.001 20 6 no 0.035 0 0
1 20 LEU QD 4 no 100.0 100.0 9.274 9.274 0.000 52 16 no 0.000 0 0
1 21 GLU QB 22 no 100.0 99.6 0.402 0.403 0.002 14 0 no 0.064 0 0
1 21 GLU QG 15 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.008 0 0
1 22 ASN QB 69 no 100.0 100.0 0.489 0.489 0.000 6 0 no 0.009 0 0
1 22 ASN QD 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 GLY QA 27 no 100.0 99.4 0.508 0.512 0.003 13 0 no 0.064 0 0
1 24 ARG QB 42 no 100.0 0.0 0.000 0.000 0.000 10 10 no 0.000 0 0
1 24 ARG QG 57 no 100.0 0.0 0.000 0.002 0.002 8 6 no 0.066 0 0
1 25 LEU QD 3 no 100.0 100.0 1.898 1.898 0.000 55 13 no 0.000 0 0
1 26 LEU QB 39 no 100.0 99.9 0.376 0.376 0.000 10 2 no 0.047 0 0
1 26 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 24 16 no 0.000 0 0
1 27 LYS QG 29 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.003 0 0
1 28 GLN QE 100 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 28 GLN QG 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 29 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.022 0 0
1 30 GLY QA 18 no 100.0 97.1 0.013 0.014 0.000 17 0 no 0.134 0 0
1 32 LYS QB 67 no 100.0 0.0 0.000 0.016 0.016 6 0 no 0.181 0 0
1 35 PRO QB 66 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.060 0 0
1 35 PRO QD 38 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.037 0 0
1 35 PRO QG 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.012 0 0
1 36 SER QB 91 no 100.0 100.0 0.058 0.058 0.000 4 0 no 0.000 0 0
1 37 ASP QB 77 no 100.0 100.0 0.022 0.022 0.000 5 0 no 0.154 0 0
1 39 PRO QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 39 PRO QG 37 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 40 VAL QG 10 no 100.0 100.0 0.121 0.121 0.000 31 3 no 0.000 0 0
1 41 LEU QD 5 no 100.0 99.8 6.412 6.426 0.014 50 8 no 0.091 0 0
1 42 VAL QG 11 no 100.0 100.0 9.453 9.453 0.000 29 8 no 0.000 0 0
1 43 GLY QA 97 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 44 TRP QB 76 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 45 LYS QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LYS QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 46 ASP QB 90 no 100.0 100.0 0.002 0.002 0.000 4 0 no 0.050 0 0
1 47 GLY QA 43 no 100.0 100.0 0.004 0.004 0.000 9 0 no 0.065 0 0
1 48 ASP QB 50 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.046 0 0
1 50 ILE QG 75 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 52 GLU QB 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 52 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 MET QB 48 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 56 GLN QG 47 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 57 LEU QB 28 no 100.0 100.0 0.235 0.235 0.000 12 1 no 0.000 0 0
1 57 LEU QD 2 no 100.0 99.7 2.747 2.755 0.008 56 11 no 0.113 0 0
1 59 GLU QB 46 no 100.0 99.9 2.186 2.188 0.003 8 0 no 0.056 0 0
1 59 GLU QG 45 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.070 0 0
1 60 LEU QB 99 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 60 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 22 12 no 0.000 0 0
1 61 PRO QB 25 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 61 PRO QD 26 no 100.0 0.0 0.000 0.002 0.002 14 10 no 0.049 0 0
1 64 VAL QG 9 no 100.0 100.0 0.196 0.196 0.000 33 5 no 0.018 0 0
1 65 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 66 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 MET QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 MET QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 SER QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 71 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 72 HIS QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 TYR QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LYS QB 32 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 75 PRO QB 63 no 0.0 0.0 0.000 0.004 0.004 6 0 no 0.073 0 0
1 75 PRO QD 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 PRO QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 79 TYR QB 54 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.003 0 0
1 80 GLU QB 104 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 81 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 82 ARG QB 74 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 82 ARG QG 23 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 83 VAL QG 7 no 100.0 100.0 4.479 4.479 0.000 48 3 no 0.000 0 0
1 84 ILE QG 40 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 85 VAL QG 8 no 100.0 100.0 2.665 2.665 0.000 41 9 no 0.000 0 0
1 86 TYR QB 59 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.012 0 0
1 87 MET QB 61 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.055 0 0
1 88 ASN QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 ASN QD 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 ASP QB 84 no 100.0 75.8 0.106 0.140 0.034 4 0 no 0.189 0 0
1 91 TYR QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 92 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 GLN QB 31 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.005 0 0
1 99 GLN QE 98 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 99 GLN QG 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.034 0 0
1 102 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.005 0 0
1 103 LYS QB 21 no 100.0 98.8 0.532 0.538 0.006 15 3 no 0.095 0 0
1 103 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 104 LEU QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 LEU QD 6 no 100.0 100.0 1.710 1.710 0.000 49 13 no 0.012 0 0
1 105 SER QB 81 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.070 0 0
1 106 HIS QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 TYR QB 71 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 108 PRO QD 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 ILE QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 114 LEU QD 34 no 100.0 100.0 0.497 0.497 0.000 10 0 no 0.000 0 0
1 115 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 116 ARG QB 79 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.061 0 0
1 117 ASN QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_