Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
435399 | 2jz2 RC | 15604 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jz2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 48
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 4.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.829
_Stereo_assign_list.Total_e_high_states 24.795
_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 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 PHE QB 45 no 85.0 93.3 0.060 0.064 0.004 2 0 no 0.239 0 0
1 4 PRO QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 8 VAL QG 3 no 100.0 100.0 5.462 5.462 0.000 13 1 no 0.000 0 0
1 9 ARG QB 17 no 100.0 0.0 0.000 0.067 0.067 6 2 no 0.667 0 2
1 10 VAL QG 1 no 100.0 100.0 2.066 2.066 0.000 14 3 no 0.000 0 0
1 14 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 18 TYR QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 19 ARG QG 42 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.190 0 0
1 20 PHE QB 15 no 100.0 98.1 0.613 0.625 0.012 6 1 no 0.157 0 0
1 22 GLY QA 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 LEU QB 29 no 100.0 0.0 0.000 0.016 0.016 4 2 no 0.224 0 0
1 24 VAL QG 4 no 100.0 100.0 1.415 1.415 0.000 11 1 no 0.000 0 0
1 25 GLN QB 27 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.141 0 0
1 25 GLN QE 47 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 27 VAL QG 14 no 100.0 100.0 0.205 0.205 0.000 6 0 no 0.000 0 0
1 30 GLY QA 32 no 85.0 56.4 0.159 0.281 0.123 3 2 no 0.109 0 0
1 31 LYS QB 11 no 100.0 94.2 0.822 0.872 0.050 7 0 no 0.283 0 0
1 31 LYS QD 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LYS QG 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 VAL QG 9 no 100.0 100.0 1.379 1.379 0.000 9 2 no 0.000 0 0
1 35 LEU QB 10 no 100.0 83.0 0.159 0.191 0.033 8 2 no 0.166 0 0
1 35 LEU QD 12 no 100.0 100.0 1.693 1.693 0.000 7 4 no 0.000 0 0
1 36 PHE QB 7 no 100.0 98.5 0.426 0.432 0.006 9 0 no 0.141 0 0
1 38 ASN QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 ASN QB 24 no 0.0 0.0 0.000 0.014 0.014 4 0 no 0.341 0 0
1 41 TRP QB 19 no 100.0 86.0 0.202 0.234 0.033 5 0 no 0.255 0 0
1 42 ASP QB 16 no 0.0 0.0 0.000 0.006 0.006 6 2 no 0.136 0 0
1 43 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.071 0 0
1 44 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LEU QD 18 no 100.0 96.5 3.491 3.617 0.125 5 0 yes 1.232 1 2
1 45 VAL QG 31 no 100.0 100.0 0.522 0.522 0.000 3 0 no 0.000 0 0
1 47 PHE QB 6 no 100.0 99.3 0.160 0.161 0.001 10 4 no 0.072 0 0
1 48 ARG QB 13 no 100.0 96.1 0.098 0.102 0.004 6 0 no 0.106 0 0
1 48 ARG QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 LEU QB 23 no 100.0 100.0 1.125 1.125 0.000 4 0 no 0.005 0 0
1 49 LEU QD 8 no 25.0 70.6 0.633 0.897 0.264 9 2 yes 2.468 5 7
1 50 SER QB 22 no 85.0 80.6 0.142 0.176 0.034 4 0 no 0.404 0 0
1 52 LEU QB 21 no 100.0 98.5 0.768 0.779 0.012 4 0 no 0.142 0 0
1 52 LEU QD 2 no 100.0 100.0 1.290 1.290 0.000 14 4 no 0.000 0 0
1 53 GLU QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 55 VAL QG 5 no 100.0 100.0 1.078 1.078 0.000 10 2 no 0.000 0 0
1 56 LYS QB 36 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.285 0 0
1 57 PRO QB 35 no 20.0 82.6 0.002 0.003 0.000 2 0 no 0.091 0 0
1 57 PRO QD 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ILE QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_