Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
631246 | 6gv7 RC | 34289 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6gv7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 45
_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 0.341
_Stereo_assign_list.Total_e_high_states 73.845
_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 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 3 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.045 0 0
1 5 CYS QB 6 no 100.0 99.9 7.052 7.061 0.009 15 3 no 0.145 0 0
1 6 GLY QA 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 CYS QB 7 no 100.0 100.0 2.505 2.505 0.000 15 6 no 0.047 0 0
1 8 PRO QB 33 no 95.0 99.5 1.417 1.424 0.007 4 0 no 0.371 0 0
1 8 PRO QD 15 no 100.0 99.6 0.293 0.294 0.001 9 3 no 0.073 0 0
1 9 ASP QB 32 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.136 0 0
1 10 CYS QB 22 no 100.0 100.0 0.866 0.866 0.000 6 2 no 0.000 0 0
1 12 CYS QB 11 no 100.0 99.9 0.698 0.699 0.001 11 3 no 0.112 0 0
1 13 LYS QD 43 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.174 0 0
1 13 LYS QG 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 VAL QG 1 no 100.0 100.0 32.767 32.771 0.004 41 10 no 0.112 0 0
1 15 ASP QB 5 no 100.0 98.2 2.009 2.046 0.037 16 5 no 0.300 0 0
1 16 PRO QB 37 no 100.0 100.0 0.476 0.476 0.000 4 2 no 0.000 0 0
1 16 PRO QD 2 no 100.0 99.5 2.917 2.932 0.016 17 5 no 0.318 0 0
1 17 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.066 0 0
1 18 ARG QB 24 no 100.0 100.0 2.996 2.997 0.001 5 2 no 0.065 0 0
1 19 VAL QG 4 no 5.0 0.0 0.000 0.024 0.024 16 2 no 0.183 0 0
1 20 PHE QB 29 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.092 0 0
1 20 PHE QD 18 no 100.0 89.1 0.592 0.664 0.072 8 0 no 0.377 0 0
1 22 HIS QB 17 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.099 0 0
1 23 ASP QB 28 no 100.0 100.0 0.199 0.199 0.000 4 0 no 0.000 0 0
1 25 GLU QB 12 no 100.0 100.0 0.475 0.475 0.000 10 0 no 0.000 0 0
1 27 TYR QB 3 no 100.0 100.0 0.748 0.749 0.000 16 0 no 0.061 0 0
1 28 CYS QB 21 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.004 0 0
1 29 SER QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 GLN QE 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 CYS QB 10 no 100.0 100.0 3.834 3.834 0.000 11 1 no 0.025 0 0
1 34 GLU QB 9 no 100.0 97.6 0.878 0.900 0.022 12 1 no 0.261 0 0
1 34 GLU QG 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 35 GLN QG 16 no 100.0 99.4 1.345 1.353 0.008 8 0 no 0.147 0 0
1 36 HIS QB 13 no 100.0 99.8 3.900 3.909 0.009 10 2 no 0.169 0 0
1 37 PRO QB 45 no 100.0 100.0 0.833 0.833 0.000 1 0 no 0.000 0 0
1 37 PRO QG 23 no 100.0 99.3 3.138 3.160 0.022 6 3 no 0.390 0 0
1 38 ASN QD 36 no 100.0 95.2 0.643 0.675 0.033 4 2 no 0.390 0 0
1 39 GLY QA 44 no 100.0 0.0 0.000 0.003 0.003 2 2 no 0.129 0 0
1 40 GLU QB 35 no 100.0 0.0 0.000 0.014 0.014 4 2 no 0.211 0 0
1 40 GLU QG 26 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.103 0 0
1 41 PRO QD 14 no 100.0 98.8 0.947 0.959 0.012 9 2 no 0.289 0 0
1 43 PRO QD 25 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.093 0 0
1 44 HIS QB 39 no 100.0 99.8 1.037 1.038 0.002 3 1 no 0.084 0 0
1 45 PRO QD 19 no 100.0 97.5 0.941 0.965 0.024 7 1 no 0.273 0 0
1 48 HIS QB 41 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.177 0 0
1 50 GLU QG 40 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.179 0 0
stop_
save_