Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
585953 | 2mum RC | 25221 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mum
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 49
_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 0.080
_Stereo_assign_list.Total_e_high_states 25.177
_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 2 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 TYR QB 9 no 100.0 99.3 0.097 0.098 0.001 12 3 no 0.063 0 0
1 4 CYS QB 5 no 100.0 99.9 1.779 1.780 0.001 14 1 no 0.080 0 0
1 6 CYS QB 48 no 100.0 100.0 0.137 0.137 0.000 2 0 no 0.000 0 0
1 7 GLN QB 32 no 100.0 100.0 1.469 1.469 0.000 4 0 no 0.061 0 0
1 7 GLN QE 6 no 65.0 96.1 0.131 0.136 0.005 13 0 no 0.140 0 0
1 8 ARG QG 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 VAL QG 8 no 100.0 100.0 3.376 3.377 0.001 12 0 no 0.108 0 0
1 12 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 MET QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 MET QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 VAL QG 2 no 100.0 99.8 2.379 2.383 0.004 26 8 no 0.177 0 0
1 17 CYS QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 GLY QA 7 no 85.0 99.6 0.280 0.281 0.001 13 6 no 0.103 0 0
1 20 PRO QD 24 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 21 ASN QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 CYS QB 12 no 100.0 99.7 0.382 0.383 0.001 11 1 no 0.124 0 0
1 23 LYS QG 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 TYR QB 23 no 35.0 100.0 0.019 0.019 0.000 6 0 no 0.000 0 0
1 25 GLU QB 34 no 30.0 99.3 0.034 0.034 0.000 3 0 no 0.063 0 0
1 25 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 TRP QB 13 no 100.0 99.8 0.844 0.845 0.002 11 2 no 0.113 0 0
1 27 PHE QB 4 no 80.0 97.4 0.122 0.125 0.003 15 8 no 0.177 0 0
1 28 HIS QB 17 no 100.0 0.0 0.000 0.034 0.034 10 2 no 0.281 0 0
1 29 TYR QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 CYS QB 14 no 100.0 99.2 2.577 2.599 0.021 11 3 no 0.281 0 0
1 32 VAL QG 1 no 100.0 100.0 8.493 8.493 0.000 37 11 no 0.057 0 0
1 33 ASN QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LEU QB 11 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.137 0 0
1 34 LEU QD 3 no 0.0 0.0 0.000 0.000 0.000 20 10 no 0.063 0 0
1 35 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 PRO QD 22 no 95.0 99.7 0.232 0.233 0.001 6 0 no 0.117 0 0
1 38 PRO QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 38 PRO QD 19 no 85.0 99.9 0.434 0.434 0.000 9 3 no 0.063 0 0
1 38 PRO QG 20 no 70.0 99.9 1.186 1.187 0.001 7 3 no 0.092 0 0
1 39 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 TRP QB 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 TYR QB 15 no 65.0 99.1 0.040 0.040 0.000 10 1 no 0.062 0 0
1 44 CYS QB 10 no 100.0 100.0 0.678 0.678 0.000 12 4 no 0.027 0 0
1 45 PRO QD 18 no 70.0 99.9 0.393 0.393 0.000 10 6 no 0.057 0 0
1 46 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 47 CYS QB 16 no 100.0 99.3 0.016 0.016 0.000 10 2 no 0.034 0 0
1 48 LYS QG 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 ILE QG 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_