Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
507033 | 2e61 RC | 11362 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2e61
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 82
_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 0.002
_Stereo_assign_list.Total_e_high_states 234.704
_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 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 14 GLN QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 CYS QB 73 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 17 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 18 10 no 0.007 0 0
1 18 TRP QB 55 no 100.0 100.0 2.179 2.179 0.000 8 0 no 0.000 0 0
1 19 VAL QG 1 no 100.0 100.0 9.572 9.572 0.000 45 17 no 0.011 0 0
1 20 GLN QB 52 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 20 GLN QE 50 no 100.0 100.0 0.497 0.497 0.000 13 8 no 0.000 0 0
1 20 GLN QG 32 no 100.0 100.0 1.929 1.929 0.000 17 6 no 0.006 0 0
1 21 CYS QB 4 no 100.0 100.0 9.238 9.238 0.000 28 9 no 0.017 0 0
1 22 SER QB 53 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.003 0 0
1 23 PHE QB 35 no 100.0 100.0 4.116 4.116 0.000 15 7 no 0.012 0 0
1 24 PRO QB 67 no 100.0 99.8 0.555 0.556 0.001 5 0 no 0.032 0 0
1 24 PRO QD 49 no 100.0 100.0 1.062 1.062 0.000 13 4 no 0.000 0 0
1 24 PRO QG 63 no 100.0 100.0 1.635 1.635 0.000 6 0 no 0.000 0 0
1 25 ASN QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 ASN QD 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 CYS QB 12 no 100.0 100.0 6.233 6.233 0.000 24 12 no 0.012 0 0
1 27 GLY QA 22 no 100.0 100.0 1.230 1.231 0.000 20 14 no 0.022 0 0
1 28 LYS QB 15 no 100.0 100.0 13.642 13.642 0.000 23 17 no 0.010 0 0
1 28 LYS QD 24 no 100.0 100.0 9.557 9.557 0.000 19 11 no 0.000 0 0
1 28 LYS QE 23 no 100.0 100.0 6.512 6.512 0.000 19 9 no 0.015 0 0
1 28 LYS QG 19 no 100.0 100.0 10.152 10.152 0.000 21 13 no 0.007 0 0
1 29 TRP QB 45 no 100.0 100.0 6.134 6.134 0.000 13 2 no 0.000 0 0
1 30 ARG QB 18 no 100.0 100.0 2.059 2.059 0.000 21 8 no 0.003 0 0
1 30 ARG QD 3 no 100.0 100.0 1.607 1.607 0.000 29 19 no 0.015 0 0
1 30 ARG QG 31 no 100.0 100.0 1.771 1.771 0.000 17 4 no 0.000 0 0
1 30 ARG QH1 43 no 100.0 100.0 0.301 0.301 0.000 14 5 no 0.000 0 0
1 30 ARG QH2 38 no 100.0 100.0 0.371 0.371 0.000 15 8 no 0.000 0 0
1 32 LEU QB 29 no 100.0 100.0 3.128 3.128 0.000 18 9 no 0.011 0 0
1 32 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.011 0 0
1 33 CYS QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 35 ASN QD 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 36 ILE QG 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 ASP QB 44 no 100.0 100.0 0.840 0.841 0.000 14 6 no 0.047 0 0
1 38 PRO QD 54 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.007 0 0
1 39 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 40 VAL QG 20 no 100.0 100.0 6.603 6.603 0.000 20 4 no 0.000 0 0
1 41 LEU QB 40 no 100.0 100.0 4.696 4.696 0.000 15 11 no 0.003 0 0
1 41 LEU QD 11 no 100.0 100.0 3.681 3.681 0.000 25 14 no 0.027 0 0
1 42 PRO QB 57 no 100.0 100.0 1.665 1.665 0.000 7 1 no 0.009 0 0
1 42 PRO QD 39 no 100.0 100.0 0.771 0.771 0.000 15 9 no 0.000 0 0
1 42 PRO QG 56 no 100.0 100.0 0.821 0.821 0.000 8 4 no 0.003 0 0
1 43 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ASN QB 66 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.035 0 0
1 44 ASN QD 65 no 100.0 100.0 0.747 0.747 0.000 6 4 no 0.035 0 0
1 45 TRP QB 2 no 100.0 100.0 15.092 15.092 0.000 30 15 no 0.012 0 0
1 46 SER QB 16 no 100.0 100.0 2.817 2.817 0.000 22 4 no 0.005 0 0
1 47 CYS QB 5 no 100.0 100.0 11.822 11.822 0.000 27 5 no 0.014 0 0
1 48 ASP QB 51 no 100.0 100.0 2.898 2.898 0.000 11 4 no 0.003 0 0
1 49 GLN QB 25 no 100.0 100.0 2.579 2.579 0.000 18 4 no 0.000 0 0
1 49 GLN QE 33 no 100.0 100.0 6.529 6.529 0.000 16 9 no 0.005 0 0
1 49 GLN QG 42 no 100.0 100.0 6.622 6.622 0.000 14 5 no 0.001 0 0
1 50 ASN QB 9 no 100.0 100.0 5.065 5.065 0.000 25 8 no 0.000 0 0
1 50 ASN QD 7 no 100.0 100.0 0.359 0.359 0.000 27 14 no 0.009 0 0
1 52 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0
1 53 VAL QG 6 no 100.0 100.0 21.882 21.882 0.000 27 12 no 0.013 0 0
1 54 GLN QB 47 no 100.0 100.0 1.980 1.980 0.000 13 3 no 0.000 0 0
1 54 GLN QE 72 no 100.0 100.0 0.880 0.880 0.000 4 3 no 0.000 0 0
1 54 GLN QG 41 no 100.0 100.0 1.272 1.272 0.000 14 4 no 0.012 0 0
1 55 TYR QB 17 no 100.0 100.0 5.229 5.229 0.000 22 12 no 0.003 0 0
1 56 ASN QB 8 no 100.0 100.0 8.780 8.780 0.000 26 10 no 0.011 0 0
1 56 ASN QD 28 no 100.0 100.0 1.849 1.849 0.000 18 9 no 0.006 0 0
1 57 ARG QB 14 no 100.0 100.0 2.997 2.997 0.000 23 10 no 0.000 0 0
1 57 ARG QD 34 no 100.0 100.0 0.417 0.417 0.000 15 6 no 0.008 0 0
1 57 ARG QG 27 no 100.0 100.0 4.145 4.145 0.000 18 7 no 0.001 0 0
1 58 CYS QB 46 no 100.0 100.0 4.944 4.944 0.000 13 3 no 0.008 0 0
1 59 ASP QB 37 no 100.0 100.0 1.684 1.684 0.000 15 8 no 0.000 0 0
1 60 ILE QG 13 no 100.0 100.0 2.304 2.304 0.000 23 9 no 0.007 0 0
1 61 PRO QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 PRO QD 48 no 100.0 100.0 1.915 1.915 0.000 13 4 no 0.006 0 0
1 61 PRO QG 60 no 100.0 100.0 0.370 0.370 0.000 6 0 no 0.012 0 0
1 62 GLU QB 36 no 100.0 100.0 4.474 4.474 0.000 15 8 no 0.008 0 0
1 62 GLU QG 10 no 100.0 100.0 2.489 2.489 0.000 25 13 no 0.002 0 0
1 63 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 63 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 TRP QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 68 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LEU QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_