Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
418200 | 2e0h RC | 7330 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2e0h
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 17
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 17.6
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 23.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 4.503
_Stereo_assign_list.Total_e_high_states 18.119
_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 VAL QG 3 no 55.0 100.0 0.087 0.087 0.000 9 0 no 0.000 0 0
1 8 GLN QE 11 no 100.0 88.2 2.833 3.211 0.377 6 2 no 0.721 0 7
1 9 ASN QD 17 no 65.0 98.7 0.650 0.659 0.009 1 0 yes 1.431 8 8
1 11 ASN QD 6 yes 100.0 93.4 1.704 1.825 0.121 8 4 no 0.593 0 2
1 13 VAL QG 4 no 90.0 97.3 2.635 2.709 0.074 9 1 no 0.869 0 2
1 23 ASN QD 5 no 85.0 72.8 2.577 3.542 0.965 8 2 yes 1.326 11 19
1 25 LEU QD 1 yes 90.0 99.1 0.408 0.411 0.004 17 2 no 0.000 0 0
1 29 ASN QD 2 yes 95.0 25.1 0.610 2.428 1.818 11 6 yes 1.867 11 37
1 30 GLY QA 13 no 100.0 100.0 0.026 0.026 0.000 4 0 no 0.213 0 0
1 34 GLY QA 7 no 55.0 100.0 0.034 0.034 0.000 7 0 no 0.000 0 0
1 39 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLY QA 14 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.055 0 0
1 51 LEU QD 8 no 60.0 38.9 0.671 1.723 1.053 6 0 yes 1.928 8 8
1 54 ASN QD 15 no 95.0 66.3 0.072 0.108 0.036 3 3 no 0.848 0 1
1 55 VAL QG 9 no 90.0 97.1 1.209 1.245 0.036 6 1 no 0.848 0 1
1 59 VAL QG 10 no 80.0 90.6 0.101 0.111 0.011 6 2 no 0.350 0 0
1 61 GLY QA 12 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_