Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
394578 | 1rfh RC | 6059 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1rfh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 42
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 4.8
_Stereo_assign_list.Model_count 21
_Stereo_assign_list.Total_e_low_states 1075.286
_Stereo_assign_list.Total_e_high_states 1157.067
_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 10 GLY QA 26 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 11 HIS QB 8 no 100.0 100.0 0.769 0.769 0.000 7 1 no 0.000 0 0
1 12 ARG QG 12 no 100.0 100.0 0.901 0.901 0.000 6 2 no 0.018 0 0
1 13 PHE QB 25 no 90.5 99.0 0.092 0.093 0.001 3 0 no 0.052 0 0
1 13 PHE QD 42 no 100.0 100.0 2.811 2.811 0.000 1 0 no 0.000 0 0
1 13 PHE QE 41 no 100.0 100.0 4.711 4.711 0.000 1 0 no 0.000 0 0
1 14 VAL QG 20 no 71.4 4.2 47.401 1119.794 1072.392 4 0 yes 34.962 21 21
1 16 LEU QD 27 no 100.0 99.3 0.391 0.393 0.003 3 1 no 0.226 0 0
1 18 LEU QD 28 no 42.9 100.0 0.683 0.683 0.000 3 3 no 0.003 0 0
1 22 PRO QB 35 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 23 GLY QA 9 no 100.0 100.0 0.673 0.673 0.000 7 2 no 0.010 0 0
1 24 TRP QB 34 no 100.0 100.0 0.045 0.045 0.000 2 0 no 0.000 0 0
1 25 CYS QB 15 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 26 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 27 LEU QB 7 no 100.0 100.0 1.950 1.950 0.000 7 0 no 0.000 0 0
1 27 LEU QD 33 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.039 0 0
1 28 CYS QB 14 no 100.0 100.0 2.119 2.119 0.000 5 0 no 0.000 0 0
1 29 GLY QA 32 no 100.0 100.0 0.197 0.197 0.000 2 0 no 0.000 0 0
1 30 ARG QB 19 no 100.0 100.0 0.605 0.605 0.000 4 0 no 0.000 0 0
1 31 GLU QB 13 no 61.9 99.9 0.029 0.029 0.000 5 0 no 0.012 0 0
1 32 VAL QG 1 no 100.0 100.0 10.768 10.770 0.002 30 0 no 0.085 0 0
1 33 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ARG QB 39 no 66.7 100.0 0.057 0.057 0.000 1 0 no 0.000 0 0
1 37 LEU QB 18 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 37 LEU QD 5 no 95.2 99.9 5.837 5.840 0.003 8 0 no 0.136 0 0
1 38 ARG QB 24 no 4.8 99.1 0.030 0.030 0.000 3 0 no 0.025 0 0
1 39 CYS QB 2 no 100.0 97.9 0.000 0.000 0.000 11 1 no 0.047 0 0
1 41 ASN QB 23 no 100.0 100.0 0.386 0.386 0.000 3 0 no 0.000 0 0
1 41 ASN QD 3 no 100.0 100.0 0.000 0.000 0.000 10 2 no 0.018 0 0
1 42 CYS QB 11 no 100.0 0.0 0.000 0.015 0.015 6 0 no 0.539 0 1
1 43 LYS QB 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 LYS QD 38 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 43 LYS QG 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 PHE QB 4 no 100.0 99.4 0.069 0.070 0.000 8 0 no 0.060 0 0
1 46 CYS QB 6 no 66.7 100.0 1.089 1.089 0.000 7 0 no 0.019 0 0
1 47 HIS QB 22 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 50 CYS QB 16 no 33.3 100.0 0.004 0.004 0.000 4 0 no 0.000 0 0
1 51 ARG QB 29 no 38.1 100.0 0.006 0.006 0.000 2 0 no 0.004 0 0
1 51 ARG QD 37 no 19.0 100.0 0.025 0.025 0.000 1 0 no 0.000 0 0
1 51 ARG QG 36 no 28.6 100.0 0.007 0.007 0.000 1 0 no 0.005 0 0
1 52 SER QB 21 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 58 CYS QB 10 no 66.7 4.2 0.125 2.994 2.868 6 0 yes 2.018 21 28
stop_
save_