Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
644140 | 6q1x RC | 30651 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6q1x
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 30
_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 18
_Stereo_assign_list.Total_e_low_states 0.048
_Stereo_assign_list.Total_e_high_states 48.309
_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 1 GLY QA 9 no 100.0 100.0 3.157 3.158 0.001 11 6 no 0.060 0 0
1 2 VAL QG 13 no 100.0 100.0 3.217 3.217 0.000 8 1 no 0.000 0 0
1 4 GLY QA 3 no 100.0 99.9 2.790 2.794 0.004 20 1 no 0.120 0 0
1 5 ASN QB 5 no 100.0 100.0 0.715 0.715 0.000 15 5 no 0.013 0 0
1 5 ASN QD 28 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 6 ASP QB 11 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.030 0 0
1 8 GLU QB 6 no 100.0 99.4 1.290 1.298 0.008 14 3 no 0.156 0 0
1 8 GLU QG 1 no 100.0 99.6 2.339 2.347 0.008 29 6 no 0.175 0 0
1 9 GLY QA 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ILE QG 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 LEU QD 14 no 100.0 100.0 2.432 2.432 0.000 8 2 no 0.008 0 0
1 13 LEU QD 12 no 100.0 99.7 0.328 0.329 0.001 9 6 no 0.057 0 0
1 14 PRO QB 23 no 100.0 100.0 3.135 3.135 0.000 5 3 no 0.002 0 0
1 14 PRO QD 4 no 100.0 99.5 1.745 1.754 0.008 15 5 no 0.179 0 0
1 14 PRO QG 17 no 100.0 99.9 1.101 1.103 0.001 7 3 no 0.057 0 0
1 15 LEU QD 2 no 100.0 99.9 14.154 14.163 0.008 27 9 no 0.143 0 0
1 18 LYS QB 15 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 18 LYS QG 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 PRO QB 29 no 100.0 100.0 1.050 1.050 0.000 3 0 no 0.000 0 0
1 19 PRO QD 8 no 100.0 100.0 2.075 2.075 0.000 11 2 no 0.000 0 0
1 19 PRO QG 27 no 100.0 100.0 2.345 2.345 0.000 4 0 no 0.000 0 0
1 20 ILE QG 10 no 100.0 100.0 3.769 3.769 0.000 10 2 no 0.014 0 0
1 21 CYS QB 7 no 100.0 100.0 0.641 0.641 0.000 11 2 no 0.020 0 0
1 22 ILE QG 26 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.318 0 0
1 23 PRO QB 16 no 100.0 99.9 1.359 1.361 0.001 7 0 no 0.084 0 0
1 23 PRO QD 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 PRO QG 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 PRO QD 18 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.095 0 0
1 27 PRO QB 22 no 100.0 99.9 0.616 0.616 0.000 5 0 no 0.085 0 0
1 28 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_