Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
477802 | 2l0d RC | 17039 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l0d
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 26
_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 0.084
_Stereo_assign_list.Total_e_high_states 325.817
_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 5 LEU QD 8 no 100.0 100.0 15.863 15.865 0.002 66 12 no 0.054 0 0
1 6 VAL QG 19 no 100.0 100.0 18.572 18.580 0.008 36 0 no 0.122 0 0
1 8 VAL QG 20 no 100.0 99.6 1.620 1.626 0.006 34 0 no 0.092 0 0
1 10 LEU QD 13 no 100.0 99.9 13.664 13.673 0.009 64 14 no 0.089 0 0
1 13 VAL QG 24 no 100.0 99.9 1.161 1.161 0.001 16 0 no 0.045 0 0
1 15 VAL QG 4 no 100.0 100.0 16.124 16.124 0.000 76 12 no 0.021 0 0
1 16 VAL QG 26 no 100.0 100.0 2.437 2.437 0.000 14 0 no 0.036 0 0
1 20 VAL QG 23 no 100.0 99.8 2.001 2.005 0.005 26 0 no 0.065 0 0
1 40 VAL QG 10 no 100.0 99.9 8.180 8.187 0.006 66 16 no 0.082 0 0
1 42 LEU QD 1 no 100.0 100.0 55.541 55.544 0.003 84 16 no 0.053 0 0
1 43 LEU QD 16 no 100.0 100.0 13.129 13.131 0.002 52 0 no 0.071 0 0
1 44 VAL QG 9 no 100.0 100.0 5.041 5.043 0.001 66 16 no 0.050 0 0
1 48 VAL QG 22 no 100.0 100.0 11.604 11.604 0.000 26 0 no 0.018 0 0
1 49 VAL QG 18 no 100.0 100.0 14.745 14.745 0.000 48 10 no 0.009 0 0
1 54 VAL QG 15 no 100.0 100.0 13.015 13.016 0.002 60 8 no 0.044 0 0
1 57 LEU QD 12 no 100.0 100.0 12.759 12.760 0.001 64 6 no 0.054 0 0
1 65 VAL QG 5 no 100.0 100.0 17.313 17.316 0.004 74 10 no 0.063 0 0
1 71 LEU QD 3 no 100.0 100.0 11.646 11.650 0.004 76 8 no 0.087 0 0
1 80 LEU QD 2 no 100.0 100.0 15.887 15.891 0.004 82 20 no 0.085 0 0
1 82 VAL QG 7 no 100.0 100.0 16.821 16.822 0.001 68 18 no 0.035 0 0
1 84 VAL QG 6 no 100.0 100.0 25.086 25.093 0.007 72 10 no 0.077 0 0
1 90 VAL QG 17 no 100.0 100.0 22.725 22.727 0.001 50 2 no 0.075 0 0
1 100 LEU QD 11 no 100.0 99.6 0.484 0.486 0.002 64 2 no 0.053 0 0
1 103 LEU QD 21 no 100.0 100.0 7.725 7.729 0.004 30 0 no 0.074 0 0
1 104 VAL QG 14 no 100.0 99.6 2.582 2.593 0.011 64 16 no 0.089 0 0
1 107 LEU QD 25 no 20.0 91.9 0.006 0.007 0.001 14 0 no 0.059 0 0
stop_
save_