Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
418496 | 2e5k RC | 10337 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2e5k
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 0.005
_Stereo_assign_list.Total_e_high_states 284.164
_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 ARG QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 10 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ILE QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 12 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 12 ARG QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 13 PHE QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 15 ASN QD 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 HIS QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 17 GLU QB 66 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 19 LEU QB 26 no 100.0 100.0 2.522 2.522 0.000 14 2 no 0.049 0 0
1 19 LEU QD 3 no 100.0 100.0 37.737 37.737 0.000 32 10 no 0.011 0 0
1 20 GLN QB 36 no 100.0 100.0 3.465 3.465 0.000 10 0 no 0.000 0 0
1 20 GLN QG 28 no 100.0 100.0 1.422 1.422 0.000 13 3 no 0.010 0 0
1 21 VAL QG 2 no 100.0 100.0 28.684 28.684 0.000 33 9 no 0.002 0 0
1 22 ILE QG 8 no 100.0 100.0 4.340 4.340 0.000 22 1 no 0.002 0 0
1 23 TYR QB 42 no 100.0 100.0 4.810 4.810 0.000 9 4 no 0.000 0 0
1 24 PRO QG 59 no 100.0 100.0 0.893 0.893 0.000 5 3 no 0.020 0 0
1 25 TYR QB 13 no 100.0 100.0 2.533 2.533 0.000 20 7 no 0.038 0 0
1 27 PRO QB 29 no 100.0 100.0 0.796 0.796 0.000 12 0 no 0.006 0 0
1 27 PRO QD 27 no 100.0 99.9 1.471 1.472 0.001 13 2 no 0.052 0 0
1 27 PRO QG 40 no 100.0 100.0 0.941 0.941 0.000 9 1 no 0.008 0 0
1 28 GLN QB 46 no 100.0 100.0 0.844 0.844 0.000 8 2 no 0.010 0 0
1 28 GLN QE 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 28 GLN QG 38 no 100.0 100.0 0.378 0.378 0.000 9 0 no 0.005 0 0
1 29 ASN QB 49 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.048 0 0
1 29 ASN QD 43 no 100.0 99.9 0.359 0.359 0.000 9 6 no 0.048 0 0
1 30 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.018 0 0
1 32 GLU QB 7 no 100.0 100.0 1.881 1.881 0.000 23 7 no 0.020 0 0
1 32 GLU QG 24 no 100.0 100.0 0.930 0.930 0.000 15 0 no 0.016 0 0
1 33 LEU QB 18 no 100.0 100.0 5.927 5.927 0.000 17 6 no 0.009 0 0
1 33 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.006 0 0
1 34 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 GLU QG 34 no 100.0 100.0 3.218 3.218 0.000 12 5 no 0.000 0 0
1 35 LEU QB 19 no 100.0 100.0 2.186 2.186 0.000 17 8 no 0.038 0 0
1 35 LEU QD 12 no 100.0 0.0 0.000 0.001 0.001 20 6 no 0.079 0 0
1 36 VAL QG 10 no 100.0 100.0 29.225 29.225 0.000 21 9 no 0.011 0 0
1 37 PRO QB 37 no 100.0 100.0 2.428 2.428 0.000 10 5 no 0.012 0 0
1 37 PRO QD 41 no 100.0 100.0 2.381 2.381 0.000 9 4 no 0.004 0 0
1 37 PRO QG 47 no 100.0 100.0 6.116 6.116 0.000 8 3 no 0.021 0 0
1 38 GLY QA 48 no 100.0 100.0 3.460 3.460 0.000 8 4 no 0.010 0 0
1 39 ASP QB 25 no 100.0 100.0 1.975 1.975 0.000 15 4 no 0.009 0 0
1 41 ILE QG 64 no 100.0 100.0 0.618 0.618 0.000 4 0 no 0.000 0 0
1 42 PHE QB 15 no 100.0 100.0 2.064 2.064 0.000 17 2 no 0.003 0 0
1 43 MET QB 70 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 43 MET QG 31 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.008 0 0
1 44 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 45 PRO QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 MET QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 MET QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.067 0 0
1 47 GLU QB 63 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.052 0 0
1 48 GLN QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 48 GLN QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 50 SER QB 39 no 100.0 100.0 1.019 1.019 0.000 9 1 no 0.017 0 0
1 54 GLY QA 35 no 100.0 100.0 3.258 3.258 0.000 11 4 no 0.010 0 0
1 55 TRP QB 14 no 100.0 100.0 5.014 5.014 0.000 19 6 no 0.010 0 0
1 56 ILE QG 17 no 100.0 100.0 0.551 0.551 0.000 17 4 no 0.008 0 0
1 57 TYR QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 GLY QA 32 no 100.0 100.0 1.326 1.326 0.000 12 3 no 0.002 0 0
1 60 SER QB 33 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.003 0 0
1 61 LEU QB 16 no 100.0 100.0 2.300 2.300 0.000 17 3 no 0.011 0 0
1 61 LEU QD 11 no 100.0 100.0 13.989 13.989 0.000 20 4 no 0.019 0 0
1 64 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 65 CYS QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 66 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 GLY QA 6 no 100.0 100.0 3.526 3.526 0.000 23 5 no 0.011 0 0
1 68 LEU QB 9 no 100.0 100.0 3.081 3.081 0.000 22 11 no 0.002 0 0
1 68 LEU QD 1 no 100.0 100.0 33.273 33.273 0.000 33 9 no 0.022 0 0
1 69 LEU QB 58 no 100.0 100.0 2.829 2.829 0.000 6 3 no 0.000 0 0
1 69 LEU QD 4 no 100.0 100.0 36.607 36.607 0.000 29 6 no 0.036 0 0
1 70 PRO QB 20 no 100.0 100.0 5.866 5.866 0.000 16 2 no 0.000 0 0
1 70 PRO QG 21 no 100.0 100.0 3.726 3.726 0.000 16 3 no 0.011 0 0
1 71 GLU QB 23 no 100.0 100.0 4.725 4.725 0.000 16 5 no 0.030 0 0
1 71 GLU QG 45 no 100.0 100.0 4.720 4.720 0.000 8 2 no 0.009 0 0
1 72 ASN QD 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 TYR QB 5 no 100.0 100.0 3.277 3.277 0.000 26 12 no 0.019 0 0
1 74 ILE QG 51 no 100.0 100.0 0.292 0.292 0.000 6 0 no 0.009 0 0
1 76 LYS QB 30 no 100.0 100.0 1.175 1.175 0.000 12 2 no 0.014 0 0
1 76 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 84 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 85 PHE QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_