Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
441370 | 2kav RC | 16032 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kav
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 16
_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 0.004
_Stereo_assign_list.Total_e_high_states 18.337
_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 28 VAL QG 15 no 40.0 99.8 0.186 0.186 0.000 9 0 no 0.042 0 0
1 37 LEU QD 9 no 73.3 100.0 0.229 0.229 0.000 18 2 no 0.000 0 0
1 48 VAL QG 1 no 100.0 100.0 2.147 2.147 0.000 40 2 no 0.000 0 0
1 65 LEU QD 4 no 100.0 100.0 3.600 3.600 0.000 31 2 no 0.000 0 0
1 72 LEU QD 2 no 100.0 100.0 4.210 4.210 0.000 37 2 no 0.000 0 0
1 76 LEU QD 10 no 100.0 100.0 1.676 1.676 0.000 17 1 no 0.000 0 0
1 77 LEU QD 6 no 100.0 100.0 1.583 1.583 0.000 26 0 no 0.000 0 0
1 84 VAL QG 12 no 100.0 100.0 0.172 0.172 0.000 13 0 no 0.000 0 0
1 86 LEU QD 3 no 100.0 100.0 0.820 0.820 0.000 32 2 no 0.000 0 0
1 91 LEU QD 8 no 93.3 99.8 0.935 0.937 0.002 22 0 no 0.156 0 0
1 94 VAL QG 7 no 100.0 99.9 1.146 1.147 0.001 24 0 no 0.064 0 0
1 102 LEU QD 13 no 100.0 100.0 0.607 0.607 0.000 11 0 no 0.036 0 0
1 105 LEU QD 5 no 100.0 100.0 0.914 0.914 0.000 27 2 no 0.000 0 0
1 112 VAL QG 11 no 86.7 97.6 0.020 0.020 0.000 15 1 no 0.071 0 0
1 113 LEU QD 16 no 26.7 99.7 0.090 0.090 0.000 6 0 no 0.065 0 0
1 122 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.013 0 0
stop_
save_