Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
619866 | 5jpx RC | 30075 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5jpx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 46
_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 0.193
_Stereo_assign_list.Total_e_high_states 53.840
_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 3 GLN QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLU QB 28 no 100.0 0.0 0.000 0.005 0.005 6 2 no 0.221 0 0
1 5 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ARG QB 20 no 100.0 99.7 1.238 1.241 0.004 9 2 no 0.127 0 0
1 6 ARG QD 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 CYS QB 13 no 100.0 99.3 7.130 7.182 0.052 14 5 no 0.255 0 0
1 9 VAL QG 16 no 100.0 99.9 0.527 0.528 0.001 10 1 no 0.098 0 0
1 10 HIS QB 9 no 100.0 96.9 0.960 0.991 0.031 17 6 no 0.255 0 0
1 11 GLY QA 27 no 100.0 99.8 2.178 2.182 0.004 6 2 no 0.127 0 0
1 12 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 GLU QG 23 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.014 0 0
1 14 LEU QB 8 no 100.0 99.2 0.698 0.704 0.005 17 4 no 0.152 0 0
1 14 LEU QD 1 no 100.0 99.8 7.890 7.904 0.014 29 7 no 0.221 0 0
1 15 HIS QB 15 no 100.0 99.5 2.554 2.567 0.013 11 2 no 0.180 0 0
1 16 LEU QB 4 no 100.0 99.6 1.670 1.676 0.006 21 8 no 0.164 0 0
1 16 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.044 0 0
1 17 PHE QB 12 no 100.0 99.8 2.220 2.224 0.004 15 5 no 0.163 0 0
1 18 CYS QB 5 no 100.0 99.2 2.000 2.016 0.016 20 7 no 0.423 0 0
1 19 GLU QG 22 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 20 LYS QB 33 no 100.0 100.0 0.612 0.612 0.000 4 0 no 0.037 0 0
1 20 LYS QG 25 no 95.0 100.0 0.074 0.074 0.000 6 0 no 0.008 0 0
1 21 ASP QB 18 no 95.0 99.4 1.970 1.982 0.012 10 3 no 0.423 0 0
1 22 GLY QA 19 no 100.0 99.6 2.619 2.630 0.011 9 1 no 0.157 0 0
1 23 LYS QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 LYS QG 43 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.061 0 0
1 25 LEU QB 7 no 100.0 99.8 0.889 0.891 0.001 18 6 no 0.098 0 0
1 25 LEU QD 3 no 100.0 100.0 8.250 8.251 0.001 26 12 no 0.077 0 0
1 26 CYS QB 36 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 27 TRP QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 VAL QG 14 no 100.0 100.0 0.532 0.532 0.000 11 0 no 0.000 0 0
1 29 CYS QB 10 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.000 0 0
1 31 GLN QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 GLN QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LYS QD 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 MET QB 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 MET QG 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 VAL QG 2 no 100.0 99.8 2.617 2.622 0.005 26 10 no 0.167 0 0
1 42 PRO QB 35 no 100.0 99.9 1.583 1.584 0.001 4 1 no 0.099 0 0
1 42 PRO QD 21 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 42 PRO QG 26 no 100.0 99.1 0.434 0.438 0.004 6 1 no 0.167 0 0
1 43 LEU QB 17 no 95.0 99.9 1.231 1.232 0.001 10 3 no 0.118 0 0
1 43 LEU QD 6 no 100.0 100.0 3.773 3.774 0.000 19 6 no 0.052 0 0
1 44 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_