Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
549808 | 2lk7 RC | 17980 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lk7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 48
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.1
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 1.729
_Stereo_assign_list.Total_e_high_states 36.993
_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 1 DT Q2' 13 no 100.0 100.0 1.919 1.919 0.000 8 0 no 0.000 0 0
1 1 DT Q5' 4 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.001 0 0
1 2 DT Q2' 9 no 100.0 100.0 0.975 0.975 0.000 9 0 no 0.000 0 0
1 2 DT Q5' 1 no 100.0 0.0 0.000 0.230 0.230 12 0 no 0.613 0 5
1 3 DG Q2' 8 no 100.0 100.0 0.468 0.468 0.000 9 0 no 0.000 0 0
1 3 DG Q2 48 no 100.0 100.0 1.550 1.550 0.000 1 0 no 0.016 0 0
1 3 DG Q5' 34 no 100.0 0.0 0.000 0.154 0.154 4 0 no 0.617 0 1
1 4 DG Q2' 12 no 100.0 99.4 0.113 0.113 0.001 8 0 no 0.041 0 0
1 4 DG Q2 47 no 100.0 100.0 1.897 1.897 0.000 1 0 no 0.003 0 0
1 4 DG Q5' 11 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 5 DG Q2' 33 no 100.0 100.0 0.815 0.815 0.000 4 0 no 0.000 0 0
1 5 DG Q2 46 no 100.0 100.0 2.197 2.197 0.000 1 0 no 0.000 0 0
1 5 DG Q5' 7 no 100.0 0.0 0.000 0.039 0.039 10 2 no 0.393 0 0
1 6 DT Q2' 26 no 100.0 96.4 1.044 1.083 0.039 6 2 no 0.393 0 0
1 6 DT Q5' 24 no 100.0 0.0 0.000 0.062 0.062 6 0 no 0.717 0 1
1 7 DG Q2' 17 no 100.0 99.9 0.720 0.721 0.001 7 0 no 0.056 0 0
1 7 DG Q2 45 no 100.0 100.0 2.172 2.172 0.000 1 0 no 0.002 0 0
1 7 DG Q5' 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 8 DG Q2' 27 no 100.0 99.9 0.092 0.092 0.000 5 0 no 0.019 0 0
1 8 DG Q2 44 no 100.0 100.0 2.222 2.222 0.000 1 0 no 0.022 0 0
1 8 DG Q5' 23 no 100.0 0.0 0.000 0.216 0.216 6 0 no 0.805 0 4
1 9 DG Q2' 32 no 100.0 100.0 1.113 1.113 0.000 4 0 no 0.000 0 0
1 9 DG Q2 43 no 100.0 100.0 1.693 1.694 0.000 1 0 no 0.015 0 0
1 9 DG Q5' 6 no 100.0 0.0 0.000 0.109 0.109 10 2 no 0.692 0 2
1 10 DT Q2' 18 no 100.0 90.6 1.037 1.144 0.107 7 2 no 0.692 0 2
1 10 DT Q5' 22 no 100.0 0.0 0.000 0.158 0.158 6 0 no 0.798 0 2
1 11 DG Q2' 16 no 100.0 99.1 0.020 0.020 0.000 7 0 no 0.021 0 0
1 11 DG Q2 42 no 100.0 100.0 1.893 1.893 0.000 1 0 no 0.005 0 0
1 11 DG Q5' 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 12 DG Q2' 21 no 100.0 99.9 0.040 0.040 0.000 6 0 no 0.014 0 0
1 12 DG Q2 41 no 100.0 100.0 1.796 1.796 0.000 1 0 no 0.012 0 0
1 12 DG Q5' 20 no 100.0 0.0 0.000 0.390 0.390 6 0 yes 0.810 0 8
1 13 DG Q2' 30 no 100.0 92.6 0.010 0.011 0.001 4 0 no 0.050 0 0
1 13 DG Q2 40 no 100.0 100.0 2.140 2.140 0.000 1 0 no 0.008 0 0
1 13 DG Q5' 5 no 100.0 0.0 0.000 0.004 0.004 10 2 no 0.168 0 0
1 14 DT Q2' 25 no 100.0 99.5 0.706 0.709 0.004 6 2 no 0.168 0 0
1 14 DT Q5' 19 no 100.0 0.0 0.000 0.031 0.031 6 0 no 0.358 0 0
1 15 DG Q2' 15 no 100.0 100.0 0.084 0.084 0.000 7 0 no 0.005 0 0
1 15 DG Q2 39 no 100.0 100.0 2.221 2.221 0.000 1 0 no 0.000 0 0
1 15 DG Q5' 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 16 DG Q2' 14 no 100.0 100.0 0.841 0.842 0.000 7 0 no 0.036 0 0
1 16 DG Q2 38 no 100.0 100.0 2.280 2.280 0.000 1 0 no 0.018 0 0
1 16 DG Q5' 3 no 100.0 0.0 0.000 0.181 0.181 10 0 no 0.716 0 3
1 17 DG Q2' 2 no 100.0 100.0 0.848 0.848 0.000 10 0 no 0.027 0 0
1 17 DG Q2 37 no 100.0 100.0 1.873 1.873 0.000 1 0 no 0.007 0 0
1 17 DG Q5' 10 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.045 0 0
1 18 DT Q2' 35 no 100.0 100.0 0.484 0.484 0.000 2 0 no 0.000 0 0
1 18 DT Q5' 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_