Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
420075 | 2eea RC | 10160 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2eea
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 99
_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 0.008
_Stereo_assign_list.Total_e_high_states 126.449
_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 QD 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 PRO QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.025 0 0
1 12 LEU QD 62 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 14 PHE QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 TYR QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 VAL QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 ASN QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 TYR QB 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 19 PRO QD 60 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 23 SER QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 VAL QG 7 no 100.0 100.0 4.400 4.400 0.000 19 2 no 0.000 0 0
1 27 TYR QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 29 PRO QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 PRO QD 25 no 100.0 100.0 0.769 0.769 0.000 12 4 no 0.001 0 0
1 29 PRO QG 63 no 100.0 100.0 0.887 0.887 0.000 5 0 no 0.000 0 0
1 30 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 LEU QB 35 no 100.0 100.0 1.094 1.094 0.000 9 4 no 0.008 0 0
1 31 LEU QD 1 no 100.0 100.0 10.115 10.115 0.000 29 9 no 0.000 0 0
1 32 VAL QG 16 no 100.0 100.0 9.835 9.835 0.000 15 2 no 0.005 0 0
1 33 TYR QB 41 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.005 0 0
1 34 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 35 VAL QG 4 no 100.0 100.0 9.017 9.017 0.000 21 6 no 0.015 0 0
1 37 ASN QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 ASN QD 33 no 100.0 100.0 0.368 0.368 0.000 9 0 no 0.002 0 0
1 38 LYS QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LYS QD 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 38 LYS QE 76 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.007 0 0
1 42 PHE QB 30 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 44 ILE QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 VAL QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 53 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 LEU QD 27 no 100.0 100.0 5.673 5.673 0.000 11 0 no 0.029 0 0
1 55 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.007 0 0
1 56 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 56 LEU QD 8 no 100.0 100.0 1.093 1.093 0.000 19 6 no 0.002 0 0
1 58 ILE QG 6 no 100.0 100.0 2.564 2.564 0.000 20 4 no 0.001 0 0
1 59 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 GLY QA 13 no 100.0 100.0 0.378 0.378 0.000 16 8 no 0.031 0 0
1 61 PRO QB 58 no 100.0 100.0 1.944 1.944 0.000 6 4 no 0.002 0 0
1 61 PRO QD 24 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 61 PRO QG 11 no 100.0 100.0 4.881 4.883 0.002 18 11 no 0.144 0 0
1 62 SER QB 20 no 100.0 0.0 0.000 0.002 0.002 14 4 no 0.144 0 0
1 63 LYS QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 63 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 ILE QG 17 no 100.0 100.0 0.636 0.636 0.000 15 7 no 0.000 0 0
1 68 CYS QB 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 69 ILE QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 ASN QB 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 71 ASN QD 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 LYS QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 72 LYS QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ASP QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 CYS QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 78 VAL QG 2 no 100.0 100.0 11.193 11.193 0.000 24 6 no 0.000 0 0
1 80 TYR QB 32 no 100.0 100.0 1.048 1.048 0.000 10 4 no 0.000 0 0
1 81 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 81 LEU QD 3 no 100.0 100.0 9.650 9.650 0.000 21 6 no 0.000 0 0
1 82 PRO QB 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 82 PRO QD 39 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 82 PRO QG 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 84 LEU QB 18 no 100.0 100.0 3.119 3.119 0.000 15 11 no 0.002 0 0
1 84 LEU QD 12 no 100.0 100.0 15.784 15.784 0.000 18 12 no 0.000 0 0
1 85 PRO QB 10 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.004 0 0
1 85 PRO QD 14 no 100.0 100.0 0.631 0.631 0.000 16 10 no 0.002 0 0
1 85 PRO QG 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.005 0 0
1 86 GLY QA 56 no 100.0 100.0 1.000 1.000 0.000 6 4 no 0.002 0 0
1 87 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 TYR QB 22 no 100.0 100.0 0.412 0.412 0.000 13 3 no 0.000 0 0
1 90 ILE QG 28 no 100.0 100.0 1.049 1.049 0.000 11 6 no 0.000 0 0
1 91 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 91 LEU QD 5 no 100.0 100.0 10.046 10.046 0.000 20 4 no 0.004 0 0
1 92 VAL QG 15 no 100.0 100.0 9.459 9.459 0.000 15 1 no 0.000 0 0
1 93 LYS QB 9 no 100.0 100.0 2.975 2.976 0.001 19 8 no 0.135 0 0
1 93 LYS QD 75 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.135 0 0
1 93 LYS QE 31 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.007 0 0
1 93 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 94 TYR QB 54 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.002 0 0
1 95 ASN QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 HIS QB 34 no 100.0 100.0 4.152 4.152 0.000 9 2 no 0.016 0 0
1 100 PRO QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 PRO QD 46 no 100.0 100.0 1.180 1.180 0.000 7 0 no 0.000 0 0
1 100 PRO QG 77 no 100.0 100.0 0.667 0.667 0.000 3 0 no 0.000 0 0
1 101 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 SER QB 19 no 100.0 0.0 0.000 0.002 0.002 14 2 no 0.079 0 0
1 103 PRO QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 PHE QB 29 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.003 0 0
1 107 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 108 ILE QG 26 no 100.0 100.0 0.419 0.419 0.000 11 0 no 0.003 0 0
1 110 ASP QB 21 no 100.0 0.0 0.000 0.000 0.000 14 10 no 0.005 0 0
1 111 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.008 0 0
1 113 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 ARG QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_