Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
590325 | 2ruf RC | 11562 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ruf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 91
_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 10
_Stereo_assign_list.Total_e_low_states 1.091
_Stereo_assign_list.Total_e_high_states 194.707
_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 47 no 100.0 100.0 2.661 2.661 0.000 8 0 no 0.010 0 0
1 9 VAL QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 VAL QG 3 no 100.0 100.0 18.128 18.128 0.000 31 9 no 0.008 0 0
1 13 VAL QG 74 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.028 0 0
1 15 LYS QB 43 no 100.0 100.0 2.805 2.806 0.000 9 3 no 0.028 0 0
1 16 ASN QB 12 no 100.0 100.0 3.061 3.062 0.000 20 7 no 0.016 0 0
1 16 ASN QD 5 no 100.0 100.0 4.201 4.203 0.001 27 11 no 0.057 0 0
1 17 TYR QB 16 no 100.0 99.9 2.573 2.575 0.002 17 4 no 0.049 0 0
1 18 ASN QB 32 no 100.0 99.6 1.286 1.292 0.006 12 0 no 0.110 0 0
1 18 ASN QD 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 GLU QB 30 no 100.0 100.0 2.511 2.511 0.000 13 4 no 0.008 0 0
1 20 ILE QG 31 no 100.0 100.0 1.426 1.426 0.000 13 8 no 0.002 0 0
1 21 VAL QG 1 no 100.0 100.0 13.817 13.820 0.003 34 3 no 0.059 0 0
1 22 LEU QB 37 no 100.0 99.6 1.333 1.338 0.005 12 2 no 0.078 0 0
1 22 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 23 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 28 VAL QG 23 no 100.0 0.0 0.000 0.002 0.002 14 0 no 0.050 0 0
1 29 LEU QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LEU QD 34 no 100.0 100.0 11.948 11.948 0.000 12 1 no 0.006 0 0
1 31 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 32 PHE QB 17 no 100.0 100.0 4.722 4.723 0.000 16 1 no 0.034 0 0
1 33 TYR QB 73 no 100.0 100.0 4.872 4.872 0.000 4 1 no 0.013 0 0
1 35 PRO QD 13 no 100.0 100.0 0.493 0.493 0.000 19 0 no 0.000 0 0
1 35 PRO QG 48 no 100.0 100.0 4.348 4.348 0.000 8 1 no 0.012 0 0
1 36 TRP QB 72 no 100.0 100.0 1.206 1.206 0.000 4 1 no 0.000 0 0
1 37 CYS QB 24 no 100.0 100.0 2.922 2.922 0.000 14 1 no 0.013 0 0
1 38 GLY QA 53 no 100.0 100.0 0.422 0.422 0.000 7 0 no 0.001 0 0
1 39 HIS QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 CYS QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 43 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 43 LEU QD 40 no 100.0 54.0 0.000 0.000 0.000 11 4 no 0.018 0 0
1 45 PRO QD 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 PRO QG 64 no 100.0 100.0 1.018 1.018 0.000 5 0 no 0.037 0 0
1 46 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.008 0 0
1 49 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 50 LEU QB 29 no 100.0 100.0 1.821 1.822 0.000 13 2 no 0.042 0 0
1 50 LEU QD 4 no 100.0 100.0 5.090 5.090 0.000 29 4 no 0.028 0 0
1 51 GLY QA 7 no 100.0 99.9 4.318 4.321 0.003 24 4 no 0.064 0 0
1 53 LEU QB 26 no 100.0 100.0 6.384 6.387 0.003 14 2 no 0.064 0 0
1 53 LEU QD 38 no 80.0 99.7 3.110 3.119 0.009 11 0 no 0.135 0 0
1 54 TYR QB 20 no 100.0 100.0 2.834 2.835 0.000 15 2 no 0.047 0 0
1 56 LYS QB 44 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.078 0 0
1 60 LYS QB 56 no 100.0 99.9 5.234 5.242 0.008 6 0 no 0.109 0 0
1 60 LYS QG 52 no 100.0 100.0 3.307 3.307 0.000 7 0 no 0.031 0 0
1 62 ARG QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 VAL QG 2 no 100.0 100.0 7.057 7.058 0.000 31 3 no 0.033 0 0
1 64 VAL QG 63 no 100.0 100.0 1.095 1.095 0.000 5 0 no 0.000 0 0
1 67 LYS QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 ASP QB 42 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.093 0 0
1 73 ASN QB 9 no 100.0 100.0 4.271 4.271 0.000 22 5 no 0.023 0 0
1 73 ASN QD 11 no 100.0 100.0 2.720 2.720 0.000 20 4 no 0.022 0 0
1 74 ASP QB 54 no 90.0 100.0 0.592 0.592 0.000 7 1 no 0.012 0 0
1 75 VAL QG 36 no 100.0 100.0 4.207 4.207 0.000 12 2 no 0.000 0 0
1 76 PRO QB 84 no 100.0 100.0 2.786 2.786 0.000 2 0 no 0.011 0 0
1 76 PRO QD 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 PRO QG 62 no 100.0 100.0 1.340 1.340 0.000 5 0 no 0.000 0 0
1 77 ASP QB 18 no 100.0 100.0 0.809 0.809 0.000 16 6 no 0.004 0 0
1 78 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 ILE QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 80 GLN QE 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 PHE QB 35 no 100.0 94.6 7.700 8.138 0.438 12 2 no 0.494 0 0
1 83 PRO QB 33 no 100.0 87.5 4.203 4.804 0.601 12 1 no 0.500 0 0
1 85 ILE QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 LYS QE 75 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.001 0 0
1 87 LEU QB 10 no 100.0 100.0 2.012 2.012 0.000 21 7 no 0.013 0 0
1 87 LEU QD 6 no 100.0 100.0 8.267 8.267 0.000 26 8 no 0.011 0 0
1 88 TYR QB 51 no 100.0 100.0 1.631 1.631 0.000 8 3 no 0.009 0 0
1 89 PRO QD 27 no 100.0 100.0 1.543 1.543 0.000 14 3 no 0.007 0 0
1 89 PRO QG 60 no 100.0 100.0 1.435 1.435 0.000 6 3 no 0.009 0 0
1 91 GLY QA 91 no 100.0 100.0 0.237 0.237 0.000 2 1 no 0.000 0 0
1 95 GLN QB 59 no 100.0 100.0 2.181 2.181 0.000 6 1 no 0.000 0 0
1 95 GLN QE 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 95 GLN QG 65 no 100.0 100.0 2.166 2.166 0.000 5 1 no 0.009 0 0
1 96 PRO QD 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 97 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 18 10 no 0.031 0 0
1 99 TYR QB 19 no 100.0 100.0 1.967 1.967 0.000 15 1 no 0.056 0 0
1 101 GLY QA 71 no 100.0 100.0 0.937 0.937 0.000 4 1 no 0.009 0 0
1 105 VAL QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 106 GLU QB 77 no 100.0 100.0 0.577 0.577 0.000 3 0 no 0.000 0 0
1 106 GLU QG 28 no 100.0 100.0 1.215 1.215 0.000 13 0 no 0.001 0 0
1 108 LEU QB 39 no 100.0 100.0 3.426 3.426 0.000 11 1 no 0.015 0 0
1 108 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 111 PHE QB 22 no 100.0 100.0 2.730 2.730 0.001 14 0 no 0.031 0 0
1 114 GLU QB 61 no 100.0 100.0 2.157 2.157 0.000 5 0 no 0.000 0 0
1 115 ASN QB 49 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.019 0 0
1 115 ASN QD 8 no 100.0 99.9 0.490 0.491 0.000 24 7 no 0.040 0 0
1 116 GLY QA 25 no 100.0 100.0 0.122 0.122 0.000 14 2 no 0.017 0 0
1 117 LYS QB 21 no 100.0 100.0 1.942 1.942 0.000 15 3 no 0.006 0 0
1 118 TYR QB 14 no 100.0 100.0 2.675 2.675 0.000 18 2 no 0.019 0 0
1 119 LYS QB 58 no 100.0 100.0 1.273 1.273 0.000 6 1 no 0.012 0 0
stop_
save_