Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
561523 | 2lyh RC | 18725 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lyh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 70
_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 0.075
_Stereo_assign_list.Total_e_high_states 94.529
_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 35 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.073 0 0
1 37 LEU QD 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 PRO QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
1 40 PRO QD 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 SER QB 50 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.099 0 0
1 42 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 42 LEU QD 34 no 0.0 0.0 0.000 0.004 0.004 6 4 no 0.113 0 0
1 43 LEU QB 7 no 100.0 100.0 3.211 3.211 0.001 14 2 no 0.056 0 0
1 43 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 46 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.036 0 0
1 47 GLN QB 53 no 100.0 100.0 0.639 0.639 0.000 4 1 no 0.009 0 0
1 47 GLN QG 13 no 100.0 99.6 1.096 1.100 0.004 12 2 no 0.082 0 0
1 48 GLN QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 GLN QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 49 ILE QG 11 no 100.0 99.9 2.564 2.565 0.002 12 1 no 0.163 0 0
1 50 PRO QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 50 PRO QD 33 no 100.0 100.0 0.784 0.784 0.000 6 1 no 0.032 0 0
1 50 PRO QG 66 no 100.0 99.9 1.399 1.400 0.001 2 0 no 0.052 0 0
1 52 VAL QG 4 no 100.0 100.0 9.704 9.704 0.001 16 1 no 0.061 0 0
1 53 GLY QA 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 VAL QG 26 no 100.0 99.8 2.672 2.677 0.004 7 0 no 0.081 0 0
1 56 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 58 PRO QB 45 no 100.0 99.9 0.619 0.619 0.001 4 0 no 0.048 0 0
1 58 PRO QG 65 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.084 0 0
1 59 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 LEU QB 25 no 100.0 100.0 1.868 1.868 0.000 8 0 no 0.034 0 0
1 60 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LEU QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 GLN QG 44 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.083 0 0
1 63 LYS QB 10 no 100.0 99.8 0.843 0.844 0.002 12 1 no 0.092 0 0
1 64 PHE QB 3 no 100.0 99.7 2.006 2.011 0.005 17 5 no 0.140 0 0
1 65 PRO QD 8 no 100.0 99.9 3.943 3.946 0.003 14 5 no 0.084 0 0
1 66 SER QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 67 ILE QG 6 no 100.0 100.0 2.861 2.862 0.001 15 3 no 0.089 0 0
1 68 GLN QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 GLN QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 GLN QB 9 no 100.0 99.9 5.202 5.207 0.005 13 3 no 0.103 0 0
1 69 GLN QE 2 no 100.0 99.9 2.241 2.243 0.002 19 8 no 0.072 0 0
1 69 GLN QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 LEU QB 12 no 100.0 99.9 0.599 0.599 0.001 12 2 no 0.055 0 0
1 70 LEU QD 20 no 0.0 0.0 0.000 0.002 0.002 10 2 no 0.097 0 0
1 71 SER QB 29 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.071 0 0
1 72 ASN QB 42 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.076 0 0
1 74 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 ILE QG 24 no 100.0 100.0 1.226 1.226 0.000 8 0 no 0.012 0 0
1 76 GLY QA 23 no 100.0 100.0 2.580 2.581 0.001 8 0 no 0.074 0 0
1 77 GLU QB 36 no 100.0 100.0 0.596 0.596 0.000 5 0 no 0.000 0 0
1 78 LEU QB 15 no 100.0 99.9 1.177 1.179 0.001 12 4 no 0.066 0 0
1 78 LEU QD 1 no 100.0 100.0 32.230 32.231 0.001 32 6 no 0.056 0 0
1 79 GLU QG 17 no 100.0 99.9 2.761 2.763 0.003 11 1 no 0.121 0 0
1 80 GLN QB 40 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.130 0 0
1 80 GLN QG 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 81 VAL QG 5 no 100.0 99.4 2.403 2.418 0.015 15 0 no 0.177 0 0
1 82 VAL QG 21 no 100.0 100.0 3.416 3.417 0.001 9 1 no 0.068 0 0
1 83 GLY QA 18 no 100.0 99.9 0.726 0.726 0.000 11 2 no 0.051 0 0
1 84 GLN QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 GLN QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 88 GLN QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 GLN QB 35 no 100.0 99.9 0.699 0.700 0.001 5 0 no 0.059 0 0
1 89 GLN QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 90 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 91 HIS QB 14 no 100.0 99.9 2.580 2.582 0.001 12 3 no 0.066 0 0
1 93 PHE QB 16 no 100.0 99.9 1.811 1.812 0.001 11 0 no 0.058 0 0
1 94 PHE QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 PRO QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 97 PRO QD 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_