Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
582640 | 2mpl RC | 19988 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mpl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 75
_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 0.060
_Stereo_assign_list.Total_e_high_states 65.533
_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 TRP QB 28 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.091 0 0
1 5 PRO QB 11 no 100.0 99.3 0.307 0.309 0.002 11 1 no 0.069 0 0
1 5 PRO QG 20 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.064 0 0
1 7 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 8 LEU QB 5 no 100.0 98.5 1.645 1.671 0.026 19 4 no 0.226 0 0
1 8 LEU QD 1 no 100.0 100.0 16.166 16.169 0.004 36 7 no 0.107 0 0
1 10 LEU QB 17 no 100.0 100.0 0.336 0.336 0.000 9 2 no 0.004 0 0
1 10 LEU QD 7 no 100.0 100.0 4.374 4.375 0.000 13 4 no 0.065 0 0
1 12 LEU QB 22 no 100.0 100.0 2.085 2.085 0.000 7 0 no 0.032 0 0
1 13 GLN QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 14 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLN QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 16 GLN QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 CYS QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 20 ARG QD 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 25 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0
1 25 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0
1 27 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 TRP QB 15 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.041 0 0
1 32 GLY QA 65 no 100.0 100.0 0.846 0.846 0.000 2 0 no 0.034 0 0
1 33 PRO QB 26 no 100.0 100.0 1.375 1.375 0.000 6 0 no 0.025 0 0
1 33 PRO QD 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 34 PHE QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 TYR QB 35 no 100.0 100.0 0.311 0.311 0.000 4 0 no 0.000 0 0
1 36 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 PRO QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0
1 50 PRO QD 60 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.083 0 0
1 52 PRO QB 59 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.087 0 0
1 56 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 58 VAL QG 3 no 100.0 100.0 20.223 20.224 0.001 25 5 no 0.077 0 0
1 59 ASP QB 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 61 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 CYS QB 6 no 100.0 99.7 1.331 1.335 0.004 13 4 no 0.266 0 0
1 63 TRP QB 14 no 100.0 100.0 0.706 0.706 0.000 10 0 no 0.000 0 0
1 64 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.040 0 0
1 64 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 22 4 no 0.047 0 0
1 65 ARG QG 16 no 100.0 99.9 2.477 2.479 0.002 9 1 no 0.084 0 0
1 66 MET QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 67 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 69 GLN QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 GLN QE 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 69 GLN QG 10 no 100.0 99.8 0.455 0.456 0.001 12 1 no 0.072 0 0
1 70 VAL QG 2 no 100.0 99.9 4.933 4.939 0.005 27 4 no 0.137 0 0
1 71 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 GLU QB 53 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.053 0 0
1 77 ASN QD 21 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.064 0 0
1 78 SER QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.065 0 0
1 79 GLU QG 19 no 100.0 100.0 1.106 1.106 0.000 8 0 no 0.000 0 0
1 81 TYR QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 82 ARG QB 18 no 100.0 99.9 1.672 1.673 0.001 8 0 no 0.083 0 0
1 83 LYS QB 13 no 100.0 99.9 1.824 1.826 0.002 10 0 no 0.097 0 0
1 83 LYS QG 51 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.109 0 0
1 85 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 87 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.052 0 0
1 88 TRP QB 8 no 100.0 100.0 1.084 1.084 0.000 12 0 no 0.060 0 0
1 89 CYS QB 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.061 0 0
1 90 ARG QG 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 93 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 VAL QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 VAL QG 39 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.064 0 0
1 96 PRO QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 102 TYR QB 12 no 100.0 100.0 2.216 2.217 0.001 11 3 no 0.056 0 0
1 103 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 ARG QB 30 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.105 0 0
1 104 ARG QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 105 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_