Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
618339 | 5nca RC | 34112 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5nca
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 0.060
_Stereo_assign_list.Total_e_high_states 2.312
_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 3 GLN QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 GLN QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.057 0 0
1 4 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 VAL QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LYS QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 18 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 GLU QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 GLN QG 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 TYR QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LYS QB 10 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 LYS QD 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LEU QB 2 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.071 0 0
1 36 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 37 ARG QD 9 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.335 0 0
1 37 ARG QG 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 38 LYS QE 8 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.216 0 0
1 39 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLN QG 7 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 ASP QB 1 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.078 0 0
1 48 GLU QG 29 no 0.0 0.0 0.000 0.006 0.006 2 0 no 0.168 0 0
1 49 GLN QB 28 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.129 0 0
1 51 LYS QB 27 no 100.0 100.0 0.741 0.741 0.000 2 0 no 0.030 0 0
1 51 LYS QD 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.088 0 0
1 51 LYS QE 25 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.108 0 0
1 51 LYS QG 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 TYR QD 6 no 100.0 100.0 1.510 1.510 0.000 4 0 no 0.000 0 0
1 54 LYS QG 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 TYR QB 5 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 56 TYR QD 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ASP QB 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 59 LYS QB 4 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.136 0 0
1 59 LYS QD 20 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.349 0 0
1 64 ASN QB 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ARG QB 3 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.168 0 0
1 65 ARG QD 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LYS QD 17 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 66 LYS QE 16 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.222 0 0
1 67 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 ASN QB 14 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.272 0 0
1 69 ASP QB 13 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.163 0 0
stop_
save_