Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
556127 | 2m34 RC | 18944 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m34
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 19
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 36.8
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 36.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 17.945
_Stereo_assign_list.Total_e_high_states 148.921
_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 14 PHE QD 9 no 85.0 79.2 13.297 16.796 3.500 11 4 yes 2.535 16 18
1 18 GLN QE 8 no 85.0 95.1 0.486 0.511 0.025 13 10 no 0.282 0 0
1 19 LEU QD 6 yes 100.0 99.9 11.931 11.945 0.014 21 7 no 0.102 0 0
1 20 LEU QD 10 no 80.0 59.4 0.964 1.622 0.658 10 3 yes 1.946 4 5
1 22 LEU QD 3 yes 100.0 86.4 18.979 21.959 2.980 30 13 yes 2.430 5 7
1 32 LEU QD 2 no 60.0 27.2 1.147 4.211 3.064 32 13 yes 2.534 15 80
1 34 LEU QD 16 no 95.0 91.5 0.236 0.258 0.022 4 1 no 0.663 0 1
1 39 GLN QE 17 no 60.0 91.9 0.034 0.037 0.003 2 0 no 0.108 0 0
1 44 LEU QD 5 yes 80.0 72.4 5.725 7.909 2.184 26 7 yes 2.015 13 31
1 46 LEU QD 4 yes 100.0 80.6 10.811 13.410 2.599 29 17 yes 3.506 9 10
1 49 VAL QG 7 no 100.0 96.3 11.854 12.306 0.452 15 6 no 0.391 0 0
1 50 GLN QE 15 yes 75.0 94.3 0.491 0.520 0.029 6 5 no 0.391 0 0
1 51 VAL QG 1 no 100.0 94.7 39.604 41.815 2.211 32 12 yes 1.224 2 10
1 55 PHE QE 11 yes 100.0 98.5 13.288 13.485 0.197 10 4 no 0.076 0 0
1 56 GLN QE 13 no 70.0 99.6 1.090 1.095 0.004 7 5 no 0.086 0 0
1 57 ASN QD 12 yes 100.0 99.7 1.038 1.041 0.003 8 1 no 0.093 0 0
1 68 GLY QA 19 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 69 ASN QD 18 no 10.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 70 VAL QG 14 no 95.0 93.8 0.000 0.000 0.000 6 0 no 0.072 0 0
stop_
save_