Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
542127 | 2lqv RC | 18332 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lqv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 80
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 5.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 3.8
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 12.381
_Stereo_assign_list.Total_e_high_states 261.659
_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 4 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 SER QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 VAL QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 PHE QD 42 yes 90.0 86.3 7.671 8.891 1.221 6 1 yes 2.083 4 4
1 11 PHE QE 80 yes 90.0 82.8 6.797 8.212 1.415 1 0 yes 3.762 1 1
1 12 PRO QD 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QB 30 no 100.0 100.0 6.098 6.098 0.000 10 2 no 0.000 0 0
1 13 LYS QD 32 no 100.0 100.0 1.372 1.372 0.000 9 1 no 0.022 0 0
1 13 LYS QE 79 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.006 0 0
1 13 LYS QG 12 no 100.0 77.6 10.646 13.712 3.066 17 5 yes 2.399 1 1
1 14 CYS QB 9 no 100.0 100.0 0.504 0.504 0.000 25 13 no 0.009 0 0
1 15 GLU QB 25 no 100.0 100.0 1.772 1.773 0.000 11 1 no 0.014 0 0
1 15 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 LEU QB 4 no 100.0 100.0 2.696 2.696 0.000 27 14 no 0.011 0 0
1 17 LEU QD 2 no 100.0 100.0 25.805 25.805 0.000 34 10 no 0.028 0 0
1 18 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 GLY QA 17 no 100.0 100.0 5.117 5.117 0.000 14 5 no 0.006 0 0
1 22 ILE QG 6 no 100.0 100.0 2.039 2.039 0.000 25 7 no 0.021 0 0
1 26 VAL QG 56 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.013 0 0
1 27 LYS QD 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 27 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 ARG QD 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 28 ARG QG 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 ASP QB 31 no 100.0 40.3 2.230 5.539 3.309 10 4 no 0.018 0 0
1 30 TYR QB 55 no 100.0 100.0 0.783 0.783 0.000 4 2 no 0.000 0 0
1 30 TYR QD 44 yes 100.0 100.0 11.609 11.609 0.000 6 4 no 0.018 0 0
1 30 TYR QE 26 yes 100.0 100.0 21.501 21.501 0.000 11 6 no 0.014 0 0
1 31 GLN QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 GLN QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 VAL QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 PRO QB 48 no 70.0 100.0 0.235 0.235 0.000 4 0 no 0.007 0 0
1 51 VAL QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 TRP QB 70 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.042 0 0
1 54 VAL QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 SER QB 11 no 100.0 100.0 1.511 1.512 0.000 21 10 no 0.015 0 0
1 56 LEU QB 14 no 100.0 99.9 1.100 1.101 0.001 16 6 no 0.031 0 0
1 56 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 57 GLN QB 29 no 100.0 100.0 4.880 4.880 0.000 10 2 no 0.009 0 0
1 57 GLN QE 68 no 100.0 100.0 0.750 0.750 0.000 2 0 no 0.012 0 0
1 57 GLN QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.014 0 0
1 59 ILE QG 18 no 100.0 100.0 3.224 3.224 0.000 13 1 no 0.000 0 0
1 60 GLN QB 78 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.014 0 0
1 60 GLN QE 36 no 100.0 100.0 2.343 2.343 0.000 7 2 no 0.022 0 0
1 60 GLN QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 61 GLY QA 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.009 0 0
1 62 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LYS QD 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LYS QE 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 63 ASP QB 16 no 100.0 100.0 3.488 3.488 0.000 14 2 no 0.005 0 0
1 64 ASP QB 15 no 100.0 99.9 0.633 0.634 0.001 16 10 no 0.037 0 0
1 65 LYS QB 35 no 100.0 100.0 1.760 1.760 0.000 7 0 no 0.001 0 0
1 65 LYS QD 28 no 100.0 100.0 2.622 2.622 0.000 10 2 no 0.024 0 0
1 65 LYS QE 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 65 LYS QG 19 no 100.0 100.0 4.353 4.354 0.000 13 2 no 0.037 0 0
1 66 TRP QB 5 no 100.0 100.0 5.391 5.391 0.000 25 6 no 0.015 0 0
1 67 SER QB 24 no 100.0 100.0 1.467 1.467 0.000 11 0 no 0.005 0 0
1 69 PRO QB 77 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.006 0 0
1 69 PRO QG 13 no 100.0 100.0 1.312 1.312 0.000 16 5 no 0.015 0 0
1 72 VAL QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ARG QD 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 GLY QA 37 no 100.0 100.0 0.564 0.564 0.000 6 0 no 0.034 0 0
1 75 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 78 ASP QB 45 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 83 VAL QG 10 no 100.0 91.1 21.908 24.052 2.144 22 4 no 0.013 0 0
1 84 SER QB 76 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.012 0 0
1 85 VAL QG 1 no 100.0 97.9 57.595 58.813 1.219 42 10 no 0.015 0 0
1 86 ASP QB 3 no 100.0 100.0 7.476 7.477 0.000 32 12 no 0.025 0 0
1 87 CYS QB 7 no 100.0 100.0 6.877 6.877 0.000 25 8 no 0.018 0 0
1 88 LYS QB 22 no 100.0 100.0 4.422 4.422 0.000 12 4 no 0.017 0 0
1 88 LYS QD 43 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.013 0 0
1 88 LYS QE 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 88 LYS QG 21 no 100.0 100.0 1.169 1.169 0.000 13 5 no 0.008 0 0
1 90 GLY QA 8 no 100.0 100.0 4.587 4.588 0.000 25 10 no 0.021 0 0
1 91 MET QB 20 no 100.0 100.0 2.234 2.234 0.000 13 3 no 0.000 0 0
1 91 MET QG 27 no 100.0 100.0 0.736 0.736 0.000 10 1 no 0.006 0 0
stop_
save_