Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
420004 | 2ee2 RC | 10270 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ee2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 101
_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 0.006
_Stereo_assign_list.Total_e_high_states 277.913
_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 VAL QG 39 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.014 0 0
1 10 VAL QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 ILE QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 GLN QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 16 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 18 PRO QB 51 no 100.0 100.0 2.551 2.551 0.000 8 3 no 0.006 0 0
1 18 PRO QD 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.001 0 0
1 20 GLU QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 PRO QB 16 no 100.0 100.0 1.827 1.827 0.000 17 9 no 0.000 0 0
1 22 PRO QD 36 no 100.0 100.0 2.535 2.535 0.000 12 4 no 0.003 0 0
1 22 PRO QG 23 no 100.0 100.0 4.623 4.623 0.000 16 7 no 0.001 0 0
1 24 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 25 VAL QG 63 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.048 0 0
1 26 GLY QA 32 no 100.0 99.9 0.290 0.290 0.000 13 5 no 0.048 0 0
1 27 VAL QG 11 no 100.0 100.0 11.827 11.827 0.000 20 3 no 0.004 0 0
1 28 LYS QG 50 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 29 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.025 0 0
1 30 LEU QD 4 no 100.0 100.0 33.500 33.500 0.000 39 11 no 0.002 0 0
1 31 SER QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.006 0 0
1 33 SER QB 40 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.004 0 0
1 34 GLU QB 31 no 100.0 100.0 1.028 1.028 0.000 13 2 no 0.000 0 0
1 34 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 35 ILE QG 20 no 100.0 100.0 0.913 0.913 0.000 16 4 no 0.003 0 0
1 36 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 37 VAL QG 5 no 100.0 100.0 40.504 40.504 0.000 35 7 no 0.000 0 0
1 38 HIS QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 39 TRP QB 22 no 100.0 100.0 2.962 2.962 0.000 16 7 no 0.000 0 0
1 40 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 40 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 41 HIS QB 52 no 100.0 100.0 1.063 1.063 0.000 7 0 no 0.002 0 0
1 42 VAL QG 8 no 100.0 100.0 20.362 20.362 0.000 28 7 no 0.000 0 0
1 43 LEU QB 44 no 100.0 100.0 0.430 0.430 0.000 9 4 no 0.000 0 0
1 43 LEU QD 29 no 100.0 100.0 3.493 3.493 0.000 14 6 no 0.002 0 0
1 44 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.087 0 0
1 45 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 VAL QG 6 no 100.0 100.0 32.384 32.384 0.000 35 9 no 0.006 0 0
1 48 GLU QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 TYR QB 42 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.001 0 0
1 51 GLN QE 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ILE QG 19 no 100.0 100.0 2.458 2.458 0.000 16 4 no 0.000 0 0
1 53 ARG QB 38 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.002 0 0
1 53 ARG QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0
1 54 TYR QB 28 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.010 0 0
1 55 TRP QB 13 no 100.0 100.0 1.579 1.579 0.000 18 4 no 0.002 0 0
1 58 HIS QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ASP QB 12 no 100.0 100.0 1.860 1.860 0.000 19 4 no 0.003 0 0
1 60 LYS QB 30 no 100.0 100.0 0.563 0.563 0.000 13 0 no 0.009 0 0
1 61 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 65 ASN QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 ASN QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ARG QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 67 VAL QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 GLN QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 VAL QG 7 no 100.0 100.0 20.554 20.554 0.000 29 2 no 0.001 0 0
1 71 SER QB 49 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 72 GLN QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ARG QB 34 no 100.0 100.0 1.701 1.701 0.000 12 3 no 0.000 0 0
1 77 ARG QD 82 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.002 0 0
1 77 ARG QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LEU QB 10 no 100.0 100.0 0.412 0.412 0.000 22 10 no 0.001 0 0
1 78 LEU QD 3 no 100.0 100.0 17.437 17.437 0.000 40 10 no 0.004 0 0
1 79 GLU QB 43 no 100.0 100.0 1.390 1.390 0.000 9 2 no 0.000 0 0
1 80 ASN QD 80 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 81 LEU QB 21 no 100.0 100.0 5.381 5.381 0.000 16 6 no 0.000 0 0
1 81 LEU QD 1 no 100.0 100.0 20.985 20.985 0.000 43 11 no 0.004 0 0
1 82 LEU QB 25 no 100.0 100.0 0.774 0.774 0.000 15 7 no 0.000 0 0
1 82 LEU QD 14 no 100.0 100.0 14.755 14.755 0.000 18 9 no 0.000 0 0
1 83 PRO QB 18 no 100.0 100.0 1.396 1.396 0.000 16 2 no 0.001 0 0
1 83 PRO QD 26 no 100.0 100.0 1.435 1.435 0.000 15 8 no 0.000 0 0
1 83 PRO QG 65 no 100.0 100.0 0.288 0.288 0.000 5 2 no 0.000 0 0
1 84 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.001 0 0
1 86 GLN QB 27 no 100.0 100.0 0.769 0.769 0.000 14 0 no 0.003 0 0
1 86 GLN QE 60 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 87 TYR QB 24 no 100.0 100.0 0.306 0.306 0.000 15 3 no 0.000 0 0
1 88 PHE QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 89 ILE QG 9 no 100.0 100.0 1.551 1.551 0.000 22 10 no 0.003 0 0
1 91 VAL QG 2 no 100.0 100.0 15.474 15.474 0.000 41 17 no 0.012 0 0
1 95 ASN QB 47 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.093 0 0
1 95 ASN QD 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 98 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 CYS QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 PRO QB 71 no 100.0 100.0 1.171 1.171 0.000 4 0 no 0.004 0 0
1 101 PRO QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 101 PRO QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 PRO QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 SER QB 15 no 100.0 100.0 1.151 1.151 0.000 17 4 no 0.000 0 0
1 104 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 MET QB 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 106 ILE QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 GLU QB 17 no 100.0 100.0 1.671 1.671 0.000 16 2 no 0.004 0 0
1 107 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 109 PHE QB 37 no 100.0 99.8 2.554 2.558 0.004 10 0 no 0.074 0 0
1 111 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 111 LYS QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 LYS QE 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.001 0 0
1 115 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_