Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
601273 | 2n5d RC | 25706 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n5d
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 62
_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 0.036
_Stereo_assign_list.Total_e_high_states 52.872
_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 10 GLU QB 62 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.078 0 0
1 11 PRO QD 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 16 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.036 0 0
1 17 ASP QB 19 no 100.0 100.0 1.732 1.733 0.000 12 0 no 0.030 0 0
1 19 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 LEU QD 30 no 0.0 0.0 0.000 0.000 0.000 8 2 no 0.024 0 0
1 20 LEU QB 16 no 100.0 98.2 0.488 0.497 0.009 15 4 no 0.111 0 0
1 20 LEU QD 9 no 100.0 0.0 0.000 0.001 0.001 18 4 no 0.060 0 0
1 21 SER QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 VAL QG 5 no 100.0 0.0 0.000 0.003 0.003 20 4 no 0.097 0 0
1 24 ARG QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 24 ARG QD 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ASP QB 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.054 0 0
1 26 ASN QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ARG QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 ARG QD 57 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.101 0 0
1 28 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 LEU QD 10 no 95.0 0.0 0.000 0.002 0.002 18 6 no 0.095 0 0
1 29 SER QB 29 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.049 0 0
1 30 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 GLU QG 46 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.108 0 0
1 32 GLN QB 6 no 100.0 100.0 2.903 2.904 0.000 19 4 no 0.034 0 0
1 32 GLN QE 41 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.019 0 0
1 34 VAL QG 1 no 100.0 100.0 23.586 23.586 0.001 32 0 no 0.042 0 0
1 36 LEU QB 17 no 100.0 100.0 2.901 2.901 0.000 15 5 no 0.024 0 0
1 36 LEU QD 23 no 100.0 100.0 3.770 3.771 0.001 10 3 no 0.031 0 0
1 37 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 37 LEU QD 20 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.050 0 0
1 40 ARG QB 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.058 0 0
1 41 ARG QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 MET QG 36 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.039 0 0
1 53 LYS QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 54 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 55 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 LEU QB 4 no 100.0 100.0 3.652 3.652 0.001 20 4 no 0.043 0 0
1 56 LEU QD 11 no 100.0 0.0 0.000 0.003 0.003 18 8 no 0.067 0 0
1 58 ARG QB 12 no 100.0 100.0 0.848 0.848 0.000 17 4 no 0.008 0 0
1 59 PHE QB 22 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.034 0 0
1 60 LYS QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 LYS QE 40 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 60 LYS QG 15 no 100.0 100.0 1.015 1.015 0.000 15 4 no 0.000 0 0
1 64 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.015 0 0
1 64 LEU QD 8 no 100.0 0.0 0.000 0.002 0.002 18 4 no 0.058 0 0
1 65 ASP QB 21 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.027 0 0
1 66 ARG QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 ARG QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.084 0 0
1 70 GLN QB 7 no 100.0 100.0 1.468 1.469 0.000 18 2 no 0.036 0 0
1 70 GLN QE 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 GLN QG 3 no 100.0 100.0 3.334 3.334 0.001 21 3 no 0.052 0 0
1 72 LEU QB 14 no 100.0 100.0 5.028 5.028 0.000 15 2 no 0.031 0 0
1 72 LEU QD 2 no 0.0 0.0 0.000 0.002 0.002 24 10 no 0.064 0 0
1 73 LEU QB 18 no 100.0 99.9 2.110 2.112 0.002 13 3 no 0.060 0 0
1 73 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 76 ARG QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 PRO QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 PRO QD 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.055 0 0
1 78 PRO QG 31 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.019 0 0
1 82 PRO QD 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
stop_
save_