Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
534434 | 2l7y RC | 17381 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l7y
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 42
_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 12.659
_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 GLY QA 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0
1 11 VAL QG 42 no 100.0 100.0 2.147 2.147 0.000 1 0 no 0.000 0 0
1 16 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 TYR QB 6 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.036 0 0
1 20 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 22 GLY QA 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ASP QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 LEU QB 33 no 95.0 99.8 0.171 0.171 0.000 2 0 no 0.058 0 0
1 30 GLY QA 9 no 100.0 99.9 0.671 0.671 0.000 7 0 no 0.063 0 0
1 31 ARG QD 4 no 0.0 0.0 0.000 0.000 0.000 10 0 no 0.018 0 0
1 32 PHE QB 8 no 100.0 99.7 0.247 0.248 0.001 8 0 no 0.051 0 0
1 34 VAL QG 3 no 100.0 1.9 0.000 0.002 0.002 10 0 no 0.122 0 0
1 36 TYR QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 ASN QB 22 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.089 0 0
1 39 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 HIS QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 PHE QB 2 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.028 0 0
1 48 ASP QB 1 no 5.0 4.9 0.000 0.000 0.000 10 0 no 0.025 0 0
1 49 GLU QB 20 no 80.0 99.7 0.120 0.121 0.000 4 0 no 0.051 0 0
1 50 GLY QA 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 GLU QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 SER QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 GLY QA 13 no 100.0 99.1 0.235 0.237 0.002 6 0 no 0.118 0 0
1 56 TYR QB 40 no 45.0 92.9 0.133 0.143 0.010 1 0 no 0.206 0 0
1 57 ASP QB 12 no 65.0 100.0 0.004 0.004 0.000 6 0 no 0.000 0 0
1 59 GLN QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LYS QB 17 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.062 0 0
1 60 LYS QG 29 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.232 0 0
1 63 ARG QG 39 no 85.0 100.0 1.588 1.589 0.000 1 0 no 0.044 0 0
1 64 GLN QB 7 no 90.0 95.6 0.444 0.465 0.021 8 0 no 0.227 0 0
1 68 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 TYR QB 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 GLN QG 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 GLY QA 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 SER QB 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 79 VAL QG 10 no 100.0 100.0 0.763 0.763 0.000 6 0 no 0.000 0 0
1 81 VAL QG 5 no 100.0 100.0 5.964 5.965 0.001 10 2 no 0.060 0 0
1 83 PRO QB 27 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.077 0 0
1 84 LYS QB 38 no 10.0 92.7 0.007 0.007 0.001 1 0 no 0.104 0 0
1 88 ASN QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 ASP QB 37 no 55.0 100.0 0.119 0.119 0.000 1 0 no 0.001 0 0
stop_
save_