Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
506290 | 1x4k RC | 11349 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1x4k
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 77
_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 0.027
_Stereo_assign_list.Total_e_high_states 145.256
_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 7 GLY QA 35 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.012 0 0
1 8 CYS QB 4 no 100.0 100.0 2.604 2.605 0.000 27 4 no 0.036 0 0
1 9 GLN QB 10 no 100.0 100.0 2.949 2.950 0.001 19 4 no 0.060 0 0
1 9 GLN QG 57 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.063 0 0
1 10 GLU QB 26 no 100.0 100.0 2.838 2.838 0.000 14 4 no 0.031 0 0
1 10 GLU QG 31 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.023 0 0
1 11 CYS QB 32 no 100.0 100.0 2.652 2.652 0.000 12 3 no 0.025 0 0
1 12 LYS QB 70 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.049 0 0
1 12 LYS QD 58 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.062 0 0
1 12 LYS QE 69 no 100.0 0.0 0.000 0.003 0.003 4 4 no 0.229 0 0
1 12 LYS QG 46 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.229 0 0
1 13 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 15 ILE QG 3 no 100.0 100.0 4.159 4.159 0.000 29 7 no 0.004 0 0
1 16 MET QB 45 no 100.0 100.0 2.504 2.504 0.000 8 4 no 0.029 0 0
1 16 MET QG 24 no 100.0 100.0 4.682 4.682 0.000 15 3 no 0.015 0 0
1 17 PRO QD 30 no 100.0 100.0 1.549 1.549 0.000 13 7 no 0.029 0 0
1 17 PRO QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ARG QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 21 LYS QD 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 LYS QG 9 no 100.0 100.0 1.381 1.381 0.000 20 3 no 0.010 0 0
1 22 MET QB 12 no 100.0 100.0 3.868 3.868 0.000 19 7 no 0.026 0 0
1 22 MET QG 39 no 100.0 100.0 1.975 1.975 0.000 9 2 no 0.010 0 0
1 23 GLU QB 64 no 100.0 100.0 0.666 0.666 0.000 4 0 no 0.018 0 0
1 23 GLU QG 11 no 100.0 100.0 1.813 1.813 0.000 19 5 no 0.082 0 0
1 24 TYR QB 34 no 100.0 100.0 1.239 1.239 0.000 11 1 no 0.023 0 0
1 25 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.032 0 0
1 27 SER QB 7 no 100.0 100.0 2.378 2.379 0.000 21 6 no 0.028 0 0
1 28 SER QB 18 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.049 0 0
1 29 TRP QB 5 no 100.0 100.0 3.783 3.783 0.000 25 8 no 0.027 0 0
1 30 HIS QB 29 no 100.0 100.0 0.759 0.759 0.000 13 3 no 0.000 0 0
1 31 GLU QB 38 no 100.0 100.0 3.462 3.462 0.000 9 0 no 0.069 0 0
1 31 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 CYS QB 8 no 100.0 100.0 4.746 4.746 0.000 21 8 no 0.000 0 0
1 34 PHE QB 16 no 100.0 100.0 2.872 2.872 0.000 17 9 no 0.027 0 0
1 36 CYS QB 2 no 100.0 100.0 3.168 3.168 0.000 29 5 no 0.033 0 0
1 37 HIS QB 28 no 100.0 100.0 0.657 0.657 0.000 13 3 no 0.004 0 0
1 38 ARG QB 22 no 100.0 100.0 0.536 0.536 0.000 16 8 no 0.019 0 0
1 38 ARG QD 33 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.001 0 0
1 39 CYS QB 42 no 100.0 100.0 1.840 1.840 0.000 8 0 no 0.013 0 0
1 40 GLN QB 55 no 100.0 100.0 3.392 3.392 0.000 6 0 no 0.030 0 0
1 40 GLN QE 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 40 GLN QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 41 GLN QG 68 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.004 0 0
1 42 PRO QB 48 no 100.0 100.0 0.629 0.629 0.000 7 0 no 0.000 0 0
1 42 PRO QD 37 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.004 0 0
1 42 PRO QG 47 no 100.0 100.0 2.603 2.604 0.001 7 0 no 0.067 0 0
1 43 ILE QG 13 no 100.0 100.0 6.869 6.869 0.000 19 8 no 0.017 0 0
1 44 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LYS QE 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LYS QG 54 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.171 0 0
1 47 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.012 0 0
1 48 PHE QB 19 no 100.0 100.0 5.177 5.177 0.000 16 4 no 0.031 0 0
1 49 ILE QG 20 no 100.0 100.0 1.241 1.241 0.000 16 5 no 0.022 0 0
1 50 PRO QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 PRO QD 23 no 100.0 100.0 0.787 0.787 0.000 15 3 no 0.044 0 0
1 50 PRO QG 41 no 100.0 100.0 0.409 0.409 0.000 8 0 no 0.006 0 0
1 51 LYS QB 27 no 100.0 100.0 3.456 3.456 0.000 13 0 no 0.009 0 0
1 51 LYS QD 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 51 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 52 ASP QB 53 no 100.0 100.0 0.537 0.537 0.000 6 0 no 0.027 0 0
1 54 GLN QB 36 no 100.0 100.0 1.521 1.521 0.000 10 3 no 0.008 0 0
1 54 GLN QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 55 ASN QB 25 no 100.0 100.0 2.572 2.572 0.000 14 2 no 0.012 0 0
1 56 PHE QB 17 no 100.0 100.0 5.411 5.411 0.000 16 2 no 0.012 0 0
1 57 CYS QB 6 no 100.0 100.0 4.354 4.354 0.000 23 11 no 0.031 0 0
1 58 VAL QG 1 no 100.0 100.0 37.839 37.844 0.005 34 12 no 0.097 0 0
1 59 PRO QB 59 no 100.0 99.9 0.640 0.640 0.001 5 3 no 0.040 0 0
1 59 PRO QD 21 no 100.0 99.6 1.215 1.220 0.004 16 8 no 0.097 0 0
1 59 PRO QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 CYS QB 14 no 100.0 100.0 2.377 2.377 0.000 17 4 no 0.019 0 0
1 61 TYR QB 15 no 100.0 100.0 3.543 3.543 0.000 17 5 no 0.010 0 0
1 62 GLU QB 51 no 100.0 100.0 1.580 1.580 0.000 6 0 no 0.000 0 0
1 62 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 LYS QD 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 63 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.046 0 0
1 65 HIS QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
stop_
save_