Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
606211 | 5k57 RC | 30097 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5k57
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 110
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 3.6
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.9
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 0.744
_Stereo_assign_list.Total_e_high_states 89.518
_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 8 PRO QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 PRO QD 109 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 11 ILE QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 PRO QB 107 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.078 0 0
1 15 PRO QD 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLN QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.023 0 0
1 20 ASN QB 22 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.038 0 0
1 20 ASN QD 42 no 0.0 0.0 0.000 0.003 0.003 10 4 no 0.115 0 0
1 21 PRO QB 9 no 100.0 100.0 1.436 1.437 0.000 21 7 no 0.056 0 0
1 21 PRO QD 29 no 100.0 100.0 1.276 1.276 0.000 13 6 no 0.032 0 0
1 21 PRO QG 17 no 100.0 97.1 0.379 0.391 0.011 18 8 no 0.240 0 0
1 23 LEU QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 23 LEU QD 24 no 0.0 0.0 0.000 0.004 0.004 14 8 no 0.115 0 0
1 24 LEU QB 16 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.013 0 0
1 24 LEU QD 21 no 100.0 0.0 0.000 0.005 0.005 16 4 no 0.121 0 0
1 25 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 25 ARG QD 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 26 ASP QB 48 no 100.0 99.9 0.290 0.290 0.000 8 0 no 0.039 0 0
1 27 MET QG 47 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.018 0 0
1 28 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.007 0 0
1 28 LEU QD 60 no 0.0 0.0 0.000 0.017 0.017 6 0 no 0.192 0 0
1 29 LEU QB 23 no 100.0 100.0 3.065 3.065 0.000 15 2 no 0.001 0 0
1 29 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 31 ASN QB 7 no 100.0 99.9 0.894 0.895 0.001 22 8 no 0.055 0 0
1 31 ASN QD 19 yes 100.0 100.0 7.094 7.094 0.000 17 3 no 0.032 0 0
1 32 PRO QD 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 32 PRO QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 34 GLU QB 14 no 100.0 99.9 0.432 0.432 0.000 19 7 no 0.055 0 0
1 34 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.036 0 0
1 35 LEU QB 44 no 100.0 100.0 3.519 3.520 0.001 9 2 no 0.042 0 0
1 35 LEU QD 40 no 100.0 0.0 0.000 0.036 0.036 10 2 no 0.230 0 0
1 37 LEU QB 34 no 100.0 98.3 0.572 0.582 0.010 12 5 no 0.156 0 0
1 37 LEU QD 5 no 100.0 99.9 9.978 9.984 0.006 27 9 no 0.108 0 0
1 38 LEU QB 26 no 100.0 99.5 1.391 1.398 0.007 13 2 no 0.156 0 0
1 38 LEU QD 3 no 100.0 99.7 25.612 25.701 0.089 31 10 no 0.124 0 0
1 39 LYS QE 65 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.029 0 0
1 39 LYS QG 46 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.062 0 0
1 40 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 ARG QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 41 ARG QD 62 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 41 ARG QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.058 0 0
1 42 ASN QB 32 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.063 0 0
1 42 ASN QD 8 yes 100.0 100.0 2.465 2.466 0.001 22 12 no 0.051 0 0
1 43 PRO QD 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 PRO QB 38 no 100.0 100.0 1.709 1.709 0.000 11 4 no 0.033 0 0
1 44 PRO QD 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LEU QB 6 no 100.0 100.0 3.270 3.270 0.000 25 14 no 0.002 0 0
1 45 LEU QD 18 no 0.0 0.0 0.000 0.000 0.000 18 10 no 0.065 0 0
1 47 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 49 LEU QB 13 no 100.0 100.0 0.360 0.360 0.000 19 5 no 0.000 0 0
1 49 LEU QD 1 no 96.7 0.0 0.000 0.001 0.001 34 8 no 0.083 0 0
1 50 LEU QB 41 no 100.0 100.0 3.637 3.637 0.000 10 3 no 0.004 0 0
1 50 LEU QD 4 no 100.0 99.8 6.156 6.167 0.012 27 8 no 0.166 0 0
1 51 SER QB 51 no 100.0 100.0 2.067 2.068 0.000 7 1 no 0.043 0 0
1 53 ASP QB 25 no 100.0 98.7 0.522 0.528 0.007 13 2 no 0.150 0 0
1 54 LEU QB 28 no 100.0 100.0 0.287 0.287 0.000 13 5 no 0.000 0 0
1 54 LEU QD 10 no 100.0 0.0 0.000 0.077 0.077 20 8 yes 1.037 1 3
1 55 GLU QG 56 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.067 0 0
1 56 LYS QG 20 no 100.0 100.0 1.163 1.163 0.000 17 4 no 0.006 0 0
1 57 PHE QB 11 no 100.0 100.0 2.585 2.585 0.000 19 2 no 0.013 0 0
1 58 SER QB 64 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 59 ARG QB 35 no 100.0 99.9 0.655 0.655 0.000 11 0 no 0.054 0 0
1 60 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 18 2 no 0.084 0 0
1 61 LEU QB 12 no 100.0 100.0 0.891 0.891 0.000 19 5 no 0.020 0 0
1 61 LEU QD 2 no 93.3 0.0 0.000 0.022 0.022 34 20 no 0.240 0 0
1 62 VAL QG 30 no 100.0 0.0 0.000 0.415 0.415 12 2 no 0.109 0 0
1 63 GLU QB 36 no 100.0 100.0 3.987 3.987 0.000 11 2 no 0.014 0 0
1 63 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 64 GLN QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 GLN QE 43 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.015 0 0
1 64 GLN QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 65 GLN QE 27 yes 100.0 99.9 1.840 1.841 0.002 13 4 no 0.147 0 0
1 65 GLN QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 66 GLN QB 61 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.009 0 0
1 66 GLN QE 37 yes 100.0 100.0 1.175 1.175 0.000 11 4 no 0.042 0 0
1 66 GLN QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 67 ASP QB 39 no 96.7 91.0 0.067 0.074 0.007 10 0 no 0.421 0 0
1 68 ARG QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 70 ARG QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0
1 71 ARG QD 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 ARG QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 72 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 73 GLN QE 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 74 GLU QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 77 ARG QB 93 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 78 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.061 0 0
1 78 LEU QD 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.096 0 0
1 79 PHE QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 80 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 82 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 PRO QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 PRO QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 PHE QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.017 0 0
1 86 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 LEU QD 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 87 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 87 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 89 GLN QB 67 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.076 0 0
1 91 LYS QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0
1 91 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 92 ILE QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 93 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.070 0 0
1 93 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 95 ASP QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 96 ILE QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 97 ARG QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_