Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
503401 | 2ect RC | 11162 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ect
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 81
_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 0.079
_Stereo_assign_list.Total_e_high_states 494.665
_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 9 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 10 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 HIS QB 66 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.038 0 0
1 12 VAL QG 28 no 100.0 100.0 4.588 4.588 0.000 20 6 no 0.040 0 0
1 14 SER QB 81 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 15 GLY QA 51 no 100.0 100.0 4.388 4.388 0.000 10 3 no 0.014 0 0
1 16 LEU QB 34 no 100.0 100.0 3.679 3.679 0.000 17 4 no 0.023 0 0
1 16 LEU QD 10 no 100.0 100.0 8.659 8.659 0.000 32 8 no 0.033 0 0
1 17 GLU QB 50 no 100.0 100.0 6.619 6.619 0.000 10 2 no 0.020 0 0
1 17 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 18 CYS QB 13 no 100.0 100.0 7.737 7.737 0.000 28 6 no 0.000 0 0
1 19 PRO QB 30 no 100.0 99.8 3.343 3.350 0.008 20 9 no 0.085 0 0
1 19 PRO QD 16 no 100.0 100.0 4.603 4.604 0.001 27 10 no 0.044 0 0
1 19 PRO QG 29 no 100.0 100.0 6.463 6.463 0.000 20 7 no 0.002 0 0
1 20 VAL QG 1 no 100.0 100.0 40.311 40.312 0.001 47 18 no 0.097 0 0
1 21 CYS QB 36 no 100.0 99.9 7.681 7.690 0.009 16 6 no 0.097 0 0
1 22 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 22 LYS QD 54 no 100.0 100.0 1.645 1.645 0.000 9 4 no 0.000 0 0
1 22 LYS QE 41 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 22 LYS QG 39 no 100.0 100.0 4.330 4.331 0.001 15 5 no 0.045 0 0
1 23 GLU QB 58 no 100.0 100.0 3.140 3.141 0.001 8 1 no 0.051 0 0
1 23 GLU QG 44 no 100.0 99.6 0.673 0.675 0.002 12 4 no 0.056 0 0
1 25 TYR QB 35 no 100.0 100.0 2.467 2.467 0.000 17 7 no 0.023 0 0
1 27 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 GLY QA 57 no 100.0 100.0 0.444 0.444 0.000 8 1 no 0.017 0 0
1 29 GLU QB 23 no 100.0 100.0 8.271 8.271 0.000 22 6 no 0.030 0 0
1 29 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 SER QB 42 no 100.0 100.0 2.041 2.041 0.000 13 4 no 0.010 0 0
1 31 VAL QG 2 no 100.0 100.0 18.330 18.331 0.001 41 8 no 0.053 0 0
1 32 ARG QB 20 no 100.0 100.0 4.873 4.875 0.001 23 8 no 0.045 0 0
1 32 ARG QD 24 no 100.0 100.0 4.031 4.031 0.000 22 12 no 0.017 0 0
1 32 ARG QG 38 no 100.0 100.0 0.841 0.841 0.000 15 5 no 0.033 0 0
1 33 GLN QB 32 no 100.0 100.0 2.867 2.867 0.000 18 7 no 0.000 0 0
1 33 GLN QE 26 no 100.0 99.9 5.273 5.276 0.003 21 12 no 0.062 0 0
1 33 GLN QG 27 no 100.0 100.0 5.344 5.345 0.000 20 6 no 0.037 0 0
1 34 LEU QB 15 no 100.0 100.0 7.199 7.200 0.000 28 13 no 0.024 0 0
1 34 LEU QD 5 no 100.0 100.0 30.469 30.474 0.005 39 17 no 0.082 0 0
1 35 PRO QB 72 no 100.0 100.0 1.510 1.510 0.000 4 2 no 0.000 0 0
1 35 PRO QD 31 no 100.0 100.0 3.152 3.152 0.001 20 13 no 0.055 0 0
1 35 PRO QG 48 no 100.0 99.9 5.310 5.315 0.005 11 7 no 0.086 0 0
1 36 CYS QB 33 no 100.0 99.4 0.859 0.864 0.005 18 8 no 0.086 0 0
1 37 ASN QB 65 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.062 0 0
1 37 ASN QD 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 HIS QB 18 no 100.0 100.0 4.282 4.283 0.000 26 9 no 0.046 0 0
1 39 LEU QD 4 no 100.0 99.9 20.775 20.793 0.018 40 11 no 0.104 0 0
1 40 PHE QB 6 no 100.0 100.0 13.566 13.570 0.004 37 16 no 0.058 0 0
1 41 HIS QB 22 no 100.0 100.0 4.642 4.643 0.000 22 6 no 0.071 0 0
1 42 ASP QB 17 no 100.0 100.0 6.524 6.524 0.001 27 11 no 0.034 0 0
1 43 SER QB 53 no 100.0 100.0 1.427 1.427 0.000 9 3 no 0.001 0 0
1 44 CYS QB 9 no 100.0 100.0 8.616 8.616 0.000 33 11 no 0.008 0 0
1 45 ILE QG 8 no 100.0 100.0 10.150 10.150 0.000 34 14 no 0.013 0 0
1 46 VAL QG 12 no 100.0 100.0 38.881 38.881 0.000 29 14 no 0.034 0 0
1 47 PRO QB 71 no 100.0 100.0 0.251 0.251 0.000 4 2 no 0.000 0 0
1 47 PRO QD 21 no 100.0 100.0 3.961 3.961 0.000 22 4 no 0.024 0 0
1 47 PRO QG 49 no 100.0 100.0 0.685 0.685 0.000 10 2 no 0.000 0 0
1 49 LEU QB 37 no 100.0 100.0 4.640 4.640 0.000 15 5 no 0.026 0 0
1 49 LEU QD 11 no 100.0 100.0 37.292 37.292 0.000 30 11 no 0.013 0 0
1 50 GLU QB 43 no 100.0 100.0 2.071 2.071 0.000 12 1 no 0.034 0 0
1 50 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 51 GLN QB 46 no 100.0 100.0 1.962 1.962 0.000 11 0 no 0.007 0 0
1 51 GLN QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 52 HIS QB 47 no 100.0 100.0 2.836 2.836 0.000 11 1 no 0.016 0 0
1 54 SER QB 25 no 100.0 100.0 3.373 3.373 0.000 21 2 no 0.013 0 0
1 56 PRO QB 52 no 100.0 99.9 2.659 2.661 0.002 9 2 no 0.077 0 0
1 56 PRO QD 14 no 100.0 100.0 8.076 8.076 0.000 28 10 no 0.067 0 0
1 56 PRO QG 19 no 100.0 100.0 7.950 7.951 0.001 25 7 no 0.044 0 0
1 57 VAL QG 3 no 100.0 100.0 61.419 61.420 0.000 41 20 no 0.028 0 0
1 58 CYS QB 60 no 100.0 100.0 1.835 1.835 0.000 8 2 no 0.009 0 0
1 59 ARG QD 56 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.105 0 0
1 60 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.042 0 0
1 60 LYS QD 67 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.035 0 0
1 60 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 61 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.011 0 0
1 62 LEU QB 40 no 100.0 100.0 7.092 7.092 0.000 15 7 no 0.026 0 0
1 62 LEU QD 7 no 100.0 100.0 28.481 28.481 0.000 37 18 no 0.012 0 0
1 64 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 PRO QD 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 PRO QD 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_