Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
589477 | 2mv7 RC | 19516 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mv7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 20
_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 0.178
_Stereo_assign_list.Total_e_high_states 172.176
_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 13 no 100.0 99.9 2.472 2.474 0.002 8 0 no 0.136 0 0
1 8 LEU QD 11 no 100.0 100.0 2.824 2.824 0.000 9 1 no 0.000 0 0
1 9 VAL QG 5 no 100.0 100.0 15.788 15.795 0.007 22 4 no 0.125 0 0
1 11 LEU QD 14 no 90.0 100.0 0.793 0.793 0.000 7 0 no 0.000 0 0
1 15 LEU QD 12 no 100.0 100.0 3.300 3.302 0.001 8 0 no 0.108 0 0
1 18 LEU QD 7 no 100.0 99.4 1.567 1.576 0.009 16 0 no 0.132 0 0
1 24 LEU QD 17 no 30.0 99.6 0.158 0.158 0.001 5 0 no 0.063 0 0
1 28 VAL QG 2 no 100.0 99.8 21.592 21.642 0.050 36 4 no 0.247 0 0
1 30 LEU QD 15 no 100.0 99.9 8.196 8.204 0.007 6 0 no 0.177 0 0
1 48 LEU QD 19 no 100.0 100.0 0.408 0.408 0.000 4 0 no 0.000 0 0
1 51 LEU QD 9 no 100.0 99.9 19.072 19.096 0.024 11 1 no 0.217 0 0
1 56 VAL QG 4 no 100.0 100.0 6.527 6.527 0.000 22 0 no 0.035 0 0
1 59 LEU QD 16 no 100.0 100.0 4.250 4.251 0.001 5 0 no 0.082 0 0
1 63 LEU QD 20 no 100.0 100.0 1.047 1.047 0.000 2 0 no 0.000 0 0
2 4 LEU QD 1 no 100.0 99.7 16.714 16.763 0.049 43 4 no 0.196 0 0
2 6 VAL QG 6 no 100.0 99.9 20.888 20.905 0.017 17 0 no 0.198 0 0
2 10 LEU QD 8 no 100.0 100.0 7.668 7.668 0.001 11 0 no 0.058 0 0
2 13 VAL QG 3 no 100.0 100.0 29.644 29.647 0.003 26 3 no 0.073 0 0
2 14 VAL QG 18 no 100.0 99.9 6.562 6.567 0.005 4 0 no 0.107 0 0
2 15 LEU QD 10 no 50.0 100.0 2.530 2.530 0.000 9 1 no 0.060 0 0
stop_
save_