Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
443780 | 2kfq RC | 16187 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kfq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 24
_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 10
_Stereo_assign_list.Total_e_low_states 0.052
_Stereo_assign_list.Total_e_high_states 19.374
_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 PHE QB 8 no 50.0 100.0 0.112 0.112 0.000 7 0 no 0.000 0 0
1 5 CYS QB 16 no 100.0 98.4 0.295 0.299 0.005 5 1 no 0.093 0 0
1 6 PRO QB 18 no 100.0 99.4 0.618 0.622 0.003 5 2 no 0.093 0 0
1 6 PRO QD 14 no 100.0 100.0 0.622 0.622 0.000 6 1 no 0.000 0 0
1 8 CYS QB 21 no 90.0 99.9 0.420 0.420 0.000 4 0 no 0.047 0 0
1 9 PRO QB 22 no 50.0 99.9 0.500 0.501 0.001 3 0 no 0.042 0 0
1 9 PRO QD 9 no 100.0 100.0 0.429 0.429 0.000 7 2 no 0.003 0 0
1 12 PHE QB 4 no 100.0 99.9 4.127 4.130 0.003 10 3 no 0.062 0 0
1 13 MET QB 6 no 100.0 100.0 0.332 0.332 0.000 8 5 no 0.000 0 0
1 13 MET QG 1 no 90.0 98.0 0.598 0.610 0.012 13 4 no 0.175 0 0
1 14 ARG QB 7 no 100.0 99.5 2.001 2.010 0.010 7 0 no 0.203 0 0
1 15 SER QB 5 no 30.0 99.8 0.042 0.042 0.000 9 0 no 0.027 0 0
1 18 LEU QD 19 no 100.0 100.0 1.018 1.018 0.000 5 3 no 0.000 0 0
1 19 SER QB 3 no 100.0 99.7 3.996 4.007 0.010 11 6 no 0.119 0 0
1 20 LYS QB 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LYS QG 20 no 20.0 99.8 0.037 0.037 0.000 4 0 no 0.024 0 0
1 21 HIS QB 12 no 80.0 97.8 0.147 0.151 0.003 6 0 no 0.170 0 0
1 22 ILE QG 11 no 30.0 99.3 0.015 0.015 0.000 6 0 no 0.031 0 0
1 23 LYS QB 13 no 100.0 99.9 2.751 2.756 0.004 6 1 no 0.119 0 0
1 23 LYS QG 17 no 30.0 99.0 0.040 0.041 0.000 5 2 no 0.063 0 0
1 26 PHE QB 2 no 100.0 100.0 0.270 0.270 0.000 12 2 no 0.019 0 0
1 27 ILE QG 10 no 100.0 100.0 0.564 0.564 0.000 6 0 no 0.000 0 0
1 28 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 31 LEU QD 23 no 100.0 100.0 0.388 0.388 0.000 2 0 no 0.000 0 0
stop_
save_