Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
635418 | 6mg9 RC | 30514 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6mg9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 21
_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 0.064
_Stereo_assign_list.Total_e_high_states 11.315
_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 VAL QG 15 no 95.0 0.0 0.000 0.001 0.001 6 0 no 0.072 0 0
1 8 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 LEU QD 10 no 95.0 99.6 1.955 1.964 0.009 8 0 no 0.140 0 0
1 14 VAL QG 6 no 60.0 100.0 0.668 0.668 0.000 11 3 no 0.040 0 0
1 16 LEU QD 3 no 45.0 97.5 0.388 0.398 0.010 12 1 no 0.196 0 0
1 28 LEU QD 5 no 85.0 99.5 0.746 0.750 0.004 12 4 no 0.118 0 0
1 40 LEU QD 12 no 10.0 99.6 0.117 0.117 0.000 7 1 no 0.097 0 0
1 43 VAL QG 14 no 35.0 100.0 0.236 0.236 0.000 6 0 no 0.000 0 0
1 45 LEU QD 2 no 50.0 94.2 0.148 0.157 0.009 16 4 no 0.124 0 0
1 55 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 LEU QD 8 no 75.0 99.8 0.320 0.321 0.000 9 0 no 0.058 0 0
1 62 LEU QD 16 no 10.0 73.6 0.001 0.001 0.000 5 0 no 0.071 0 0
1 63 LEU QD 1 no 100.0 99.6 4.069 4.084 0.015 16 4 no 0.170 0 0
1 65 LEU QD 7 no 55.0 100.0 0.426 0.426 0.000 11 4 no 0.001 0 0
1 68 VAL QG 4 no 15.0 74.3 0.036 0.048 0.012 12 4 no 0.234 0 0
1 70 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 76 VAL QG 11 no 100.0 98.5 0.000 0.000 0.000 8 1 no 0.037 0 0
1 80 VAL QG 20 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.090 0 0
1 89 LEU QD 13 no 85.0 100.0 1.083 1.084 0.001 7 2 no 0.081 0 0
1 91 VAL QG 9 no 80.0 99.9 1.057 1.058 0.001 8 0 no 0.084 0 0
1 94 GLY QA 21 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_