Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
582603 | 2mt5 RC | 25149 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mt5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 74
_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 0.045
_Stereo_assign_list.Total_e_high_states 85.827
_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 5 ASN QD 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 GLU QB 74 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.182 0 0
1 8 ASN QB 18 no 100.0 100.0 1.121 1.121 0.000 10 0 no 0.014 0 0
1 8 ASN QD 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 CYS QB 13 no 100.0 100.0 2.667 2.667 0.000 12 0 no 0.033 0 0
1 10 GLY QA 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 11 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 CYS QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 ARG QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 MET QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 MET QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 16 PHE QB 23 no 100.0 100.0 2.433 2.433 0.000 9 2 no 0.015 0 0
1 17 ASN QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 ASN QD 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 CYS QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 PRO QD 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 CYS QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 24 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 25 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.014 0 0
1 26 PRO QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.014 0 0
1 29 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.094 0 0
1 30 CYS QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 31 PRO QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 PRO QD 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.019 0 0
1 33 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.007 0 0
1 34 TRP QB 25 no 100.0 100.0 2.318 2.318 0.000 8 1 no 0.015 0 0
1 35 GLY QA 8 no 100.0 100.0 2.590 2.590 0.000 14 3 no 0.019 0 0
1 36 GLN QB 20 no 100.0 100.0 4.901 4.901 0.000 10 3 no 0.020 0 0
1 36 GLN QE 29 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 36 GLN QG 26 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.039 0 0
1 37 CYS QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 HIS QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 CYS QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 41 PHE QB 22 no 100.0 100.0 1.415 1.415 0.000 9 2 no 0.025 0 0
1 42 HIS QB 15 no 100.0 100.0 0.957 0.957 0.000 12 2 no 0.037 0 0
1 43 MET QB 31 no 100.0 100.0 2.607 2.607 0.000 7 2 no 0.037 0 0
1 43 MET QG 9 no 100.0 100.0 2.081 2.081 0.000 14 4 no 0.022 0 0
1 44 HIS QB 24 no 100.0 99.9 2.357 2.358 0.001 8 0 no 0.059 0 0
1 45 CYS QB 6 no 100.0 100.0 4.619 4.619 0.000 14 0 no 0.017 0 0
1 46 ILE QG 17 no 100.0 99.9 1.239 1.240 0.001 12 4 no 0.048 0 0
1 47 LEU QB 14 no 100.0 100.0 0.787 0.787 0.000 12 2 no 0.008 0 0
1 47 LEU QD 3 no 100.0 99.9 17.581 17.593 0.012 22 8 no 0.156 0 0
1 48 LYS QB 19 no 100.0 99.9 0.490 0.490 0.000 10 1 no 0.074 0 0
1 50 LEU QB 5 no 100.0 99.7 2.111 2.118 0.007 15 5 no 0.150 0 0
1 50 LEU QD 1 no 100.0 99.9 23.553 23.569 0.016 27 13 no 0.111 0 0
1 53 GLN QE 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 53 GLN QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 54 GLN QB 37 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 54 GLN QE 36 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 56 GLN QE 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 57 GLN QB 57 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 57 GLN QE 4 no 100.0 100.0 0.833 0.833 0.000 16 4 no 0.024 0 0
1 57 GLN QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 PRO QD 11 no 100.0 100.0 1.655 1.655 0.000 12 0 no 0.003 0 0
1 60 PRO QG 30 no 100.0 99.9 1.589 1.590 0.001 7 1 no 0.059 0 0
1 61 MET QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0
1 61 MET QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 CYS QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 GLN QB 21 no 100.0 100.0 0.795 0.795 0.000 10 4 no 0.005 0 0
1 64 GLN QE 35 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 64 GLN QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 TRP QB 2 no 100.0 99.7 0.993 0.996 0.003 22 6 no 0.075 0 0
1 67 LYS QB 10 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.039 0 0
1 68 PHE QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LYS QB 16 no 100.0 100.0 4.088 4.088 0.000 12 3 no 0.017 0 0
1 69 LYS QG 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.062 0 0
stop_
save_