Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
597449 | 2mx0 RC | 25380 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mx0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 17
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 23.5
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 58.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 50.747
_Stereo_assign_list.Total_e_high_states 118.635
_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 6 VAL QG 1 no 100.0 99.5 17.428 17.509 0.081 24 2 no 0.550 0 1
1 7 LEU QD 6 no 85.0 75.3 5.506 7.313 1.807 10 1 yes 3.683 9 12
1 19 VAL QG 7 no 75.0 87.8 1.457 1.660 0.203 7 1 yes 1.233 2 3
1 21 LEU QD 9 no 100.0 42.4 13.211 31.123 17.912 6 0 yes 5.397 23 34
1 24 LEU QD 5 no 35.0 19.0 1.053 5.541 4.488 10 0 yes 2.288 24 46
1 38 PHE QB 17 no 100.0 100.0 0.045 0.045 0.000 1 0 no 0.797 0 1
1 48 LEU QD 8 no 45.0 4.0 0.240 5.975 5.735 6 0 yes 2.621 23 51
1 51 VAL QG 10 no 95.0 32.0 0.086 0.269 0.183 6 4 yes 1.602 1 3
1 57 LYS QG 16 no 80.0 91.4 1.054 1.154 0.100 1 0 no 0.812 0 4
1 58 GLY QA 11 no 95.0 94.0 3.253 3.461 0.207 5 0 no 0.741 0 4
1 63 LEU QD 3 yes 75.0 27.4 2.081 7.584 5.503 17 6 yes 3.439 12 33
1 66 VAL QG 15 no 100.0 100.0 0.006 0.006 0.000 1 0 no 0.337 0 0
1 68 VAL QG 12 yes 100.0 98.7 1.155 1.170 0.015 3 0 no 0.329 0 0
1 76 LEU QD 2 no 100.0 54.0 11.455 21.209 9.754 21 2 yes 2.444 66 154
1 77 TYR QD 14 yes 90.0 83.7 7.778 9.288 1.511 1 0 yes 3.469 4 4
1 79 LEU QB 13 yes 100.0 94.0 0.222 0.236 0.014 1 0 no 0.423 0 0
1 79 LEU QD 4 no 70.0 36.5 1.857 5.092 3.235 12 0 yes 2.710 25 32
stop_
save_