Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
528303 | 2lkh RC | 17992 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lkh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 27
_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 15
_Stereo_assign_list.Total_e_low_states 0.005
_Stereo_assign_list.Total_e_high_states 10.625
_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 11 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 19 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 36 LEU QB 3 no 100.0 100.0 2.150 2.150 0.000 9 0 no 0.028 0 0
1 39 LEU QB 4 no 100.0 99.9 0.773 0.774 0.001 8 0 no 0.046 0 0
1 41 GLN QE 2 no 60.0 100.0 0.086 0.086 0.000 9 0 no 0.002 0 0
1 41 GLN QG 26 no 53.3 100.0 0.135 0.135 0.000 1 0 no 0.000 0 0
1 49 PRO QB 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 55 ASN QD 17 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 60 CYS QB 11 no 60.0 100.0 0.257 0.257 0.000 5 0 no 0.018 0 0
1 69 LEU QB 10 no 100.0 99.5 0.215 0.216 0.001 5 0 no 0.055 0 0
1 70 VAL QG 16 no 100.0 100.0 0.690 0.690 0.000 3 0 no 0.000 0 0
1 72 TYR QB 15 no 13.3 97.7 0.001 0.001 0.000 3 0 no 0.019 0 0
1 73 LEU QB 12 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 PRO QB 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 87 VAL QG 24 no 93.3 99.4 0.240 0.241 0.001 1 0 no 0.061 0 0
1 91 LEU QB 8 no 100.0 100.0 0.704 0.704 0.000 6 0 no 0.024 0 0
1 95 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 LEU QB 20 no 100.0 99.9 1.911 1.912 0.001 2 0 no 0.064 0 0
1 109 VAL QG 19 no 100.0 100.0 1.443 1.443 0.000 2 0 no 0.000 0 0
1 111 LEU QB 5 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 121 GLU QB 14 no 13.3 100.0 0.027 0.027 0.000 3 0 no 0.000 0 0
1 123 VAL QG 9 no 26.7 100.0 0.265 0.265 0.000 5 0 no 0.005 0 0
1 133 VAL QG 7 no 86.7 98.2 0.018 0.018 0.000 6 0 no 0.033 0 0
1 135 ASN QD 6 no 100.0 100.0 1.528 1.528 0.000 6 0 no 0.000 0 0
1 137 HIS QB 13 no 13.3 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 138 HIS QB 1 no 100.0 100.0 0.178 0.178 0.000 9 0 no 0.008 0 0
stop_
save_