Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
436533 | 2k19 RC | 15673 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k19
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 98
_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 0.098
_Stereo_assign_list.Total_e_high_states 73.624
_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 LEU QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 LYS QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 PHE QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 8 SER QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LYS QB 94 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.153 0 0
1 12 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0
1 13 ARG QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ARG QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ARG QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLN QG 19 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.008 0 0
1 20 ILE QG 52 no 100.0 100.0 1.850 1.850 0.000 5 0 no 0.002 0 0
1 21 ILE QG 36 no 100.0 100.0 1.741 1.741 0.000 7 0 no 0.015 0 0
1 23 ASP QB 23 no 100.0 100.0 1.549 1.549 0.000 10 2 no 0.000 0 0
1 24 LEU QB 15 no 100.0 100.0 2.876 2.877 0.000 13 4 no 0.027 0 0
1 24 LEU QD 2 no 100.0 100.0 7.708 7.709 0.001 26 12 no 0.074 0 0
1 25 LEU QB 17 no 100.0 100.0 0.910 0.910 0.000 11 2 no 0.020 0 0
1 25 LEU QD 12 no 0.0 0.0 0.000 0.001 0.001 14 6 no 0.075 0 0
1 26 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.013 0 0
1 29 LYS QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ASP QB 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.013 0 0
1 32 LEU QD 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 34 ASN QB 34 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.005 0 0
1 35 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 SER QB 87 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.102 0 0
1 37 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 37 LEU QD 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 LYS QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 VAL QG 3 no 100.0 0.0 0.000 0.016 0.016 24 6 no 0.170 0 0
1 41 LEU QB 16 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.047 0 0
1 41 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.040 0 0
1 42 GLU QB 45 no 100.0 100.0 2.632 2.633 0.000 6 0 no 0.043 0 0
1 42 GLU QG 11 no 100.0 100.0 2.251 2.251 0.000 14 5 no 0.019 0 0
1 43 ASN QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 44 TYR QB 14 no 100.0 99.3 2.052 2.067 0.015 13 2 no 0.170 0 0
1 45 LEU QB 6 no 100.0 100.0 2.745 2.746 0.001 16 7 no 0.047 0 0
1 45 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 47 GLU QB 44 no 100.0 100.0 0.959 0.959 0.000 6 0 no 0.000 0 0
1 47 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 48 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 48 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.020 0 0
1 49 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 50 GLN QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.087 0 0
1 51 LYS QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 LYS QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 SER QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 VAL QG 1 no 100.0 100.0 14.361 14.361 0.000 26 5 no 0.025 0 0
1 56 PRO QD 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 56 PRO QG 74 no 100.0 100.0 1.479 1.479 0.000 3 0 no 0.000 0 0
1 57 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 ILE QG 26 no 100.0 100.0 1.501 1.501 0.000 9 0 no 0.062 0 0
1 59 LEU QB 8 no 100.0 100.0 1.107 1.107 0.000 14 3 no 0.014 0 0
1 59 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.001 0 0
1 61 ARG QB 27 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.095 0 0
1 61 ARG QD 64 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0
1 61 ARG QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 62 MET QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 MET QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 LEU QB 30 no 100.0 100.0 0.529 0.529 0.000 8 2 no 0.032 0 0
1 64 LEU QD 48 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.100 0 0
1 65 ASP QB 13 no 100.0 99.8 3.793 3.800 0.007 13 2 no 0.285 0 0
1 66 ILE QG 22 no 100.0 100.0 2.886 2.887 0.000 10 2 no 0.070 0 0
1 68 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 70 ILE QG 7 no 100.0 99.8 1.201 1.204 0.002 15 0 no 0.066 0 0
1 71 ARG QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 77 LEU QB 21 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.079 0 0
1 77 LEU QD 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 SER QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 79 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 TYR QB 57 no 100.0 99.8 1.311 1.314 0.003 4 0 no 0.160 0 0
1 81 GLN QB 20 no 100.0 99.9 2.218 2.220 0.002 10 2 no 0.086 0 0
1 81 GLN QG 33 no 0.0 0.0 0.000 0.004 0.004 8 4 no 0.223 0 0
1 83 LYS QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 LYS QB 29 no 100.0 0.0 0.000 0.003 0.003 8 2 no 0.078 0 0
1 84 LYS QD 5 no 100.0 98.0 0.873 0.891 0.018 18 3 no 0.159 0 0
1 84 LYS QE 35 no 100.0 99.9 0.925 0.926 0.001 7 0 no 0.055 0 0
1 85 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 LEU QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 LYS QD 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.051 0 0
1 87 GLU QB 18 no 100.0 99.8 2.718 2.723 0.005 11 3 no 0.102 0 0
1 87 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 88 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 88 LEU QD 4 no 100.0 99.9 11.349 11.356 0.007 22 6 no 0.086 0 0
1 91 ILE QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 SER QB 76 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.095 0 0
1 93 ASN QB 55 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.086 0 0
1 94 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 95 ARG QB 37 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.110 0 0
1 95 ARG QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 TYR QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 98 TYR QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.070 0 0
stop_
save_