Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
567503 | 2mbh RC | 19399 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mbh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 96
_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 0.046
_Stereo_assign_list.Total_e_high_states 31.558
_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
2 1 MET QB 47 no 45.0 99.9 0.022 0.022 0.000 10 7 no 0.008 0 0
2 1 MET QG 21 no 35.0 99.7 0.007 0.007 0.000 13 9 no 0.008 0 0
2 2 GLN QB 35 no 45.0 100.0 0.001 0.001 0.000 11 6 no 0.000 0 0
2 2 GLN QG 46 no 15.0 100.0 0.001 0.001 0.000 10 6 no 0.000 0 0
2 3 ILE QG 26 no 100.0 100.0 0.253 0.253 0.000 12 3 no 0.000 0 0
2 4 PHE QB 15 no 80.0 100.0 0.014 0.014 0.000 13 0 no 0.000 0 0
2 5 VAL QG 50 no 100.0 100.0 8.275 8.275 0.000 9 2 no 0.000 0 0
2 6 LYS QB 33 no 100.0 100.0 0.030 0.030 0.000 11 3 no 0.000 0 0
2 6 LYS QG 71 no 100.0 100.0 0.030 0.030 0.000 7 3 no 0.000 0 0
2 8 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
2 8 LEU QD 56 no 85.0 100.0 0.090 0.090 0.000 9 4 no 0.000 0 0
2 10 GLY QA 84 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 11 LYS QB 10 no 100.0 0.0 0.000 0.000 0.000 15 4 no 0.012 0 0
2 11 LYS QG 11 no 100.0 99.9 0.102 0.102 0.000 15 5 no 0.018 0 0
2 13 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.000 0 0
2 15 LEU QB 25 no 100.0 100.0 2.120 2.120 0.000 12 3 no 0.000 0 0
2 15 LEU QD 12 no 100.0 100.0 0.592 0.592 0.000 15 9 no 0.000 0 0
2 16 GLU QB 55 no 70.0 92.1 0.148 0.161 0.013 9 4 no 0.156 0 0
2 16 GLU QG 54 no 30.0 79.6 0.049 0.062 0.013 9 4 no 0.156 0 0
2 17 VAL QG 4 no 100.0 100.0 3.000 3.000 0.000 17 6 no 0.000 0 0
2 18 GLU QB 43 no 100.0 100.0 0.490 0.490 0.000 10 4 no 0.002 0 0
2 18 GLU QG 80 no 100.0 100.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 19 PRO QB 23 no 45.0 100.0 0.008 0.008 0.000 12 1 no 0.000 0 0
2 20 SER QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 21 ASP QB 19 no 100.0 100.0 0.606 0.606 0.000 13 3 no 0.000 0 0
2 23 ILE QG 24 no 100.0 100.0 0.939 0.939 0.000 12 2 no 0.000 0 0
2 25 ASN QB 49 no 75.0 100.0 0.015 0.015 0.000 9 1 no 0.006 0 0
2 25 ASN QD 95 no 75.0 100.0 0.276 0.276 0.000 2 0 no 0.001 0 0
2 26 VAL QG 6 no 100.0 100.0 3.066 3.066 0.000 16 5 no 0.000 0 0
2 27 LYS QB 39 no 100.0 100.0 0.089 0.089 0.000 10 0 no 0.000 0 0
2 29 LYS QB 14 no 100.0 100.0 0.005 0.005 0.000 14 7 no 0.000 0 0
2 29 LYS QD 29 no 100.0 100.0 0.733 0.733 0.000 12 11 no 0.013 0 0
2 29 LYS QE 73 no 100.0 0.0 0.000 0.000 0.000 7 7 no 0.000 0 0
2 29 LYS QG 34 no 100.0 100.0 0.406 0.406 0.000 11 6 no 0.013 0 0
2 30 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.000 0 0
2 31 GLN QB 18 no 100.0 100.0 0.003 0.003 0.000 13 3 no 0.000 0 0
2 31 GLN QG 52 no 85.0 100.0 0.092 0.092 0.000 9 3 no 0.000 0 0
2 32 ASP QB 66 no 80.0 100.0 0.016 0.016 0.000 7 0 no 0.000 0 0
2 33 LYS QB 38 no 100.0 100.0 0.149 0.149 0.000 10 0 no 0.000 0 0
2 33 LYS QE 92 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 34 GLU QB 17 no 100.0 100.0 0.354 0.354 0.000 13 2 no 0.000 0 0
2 34 GLU QG 63 no 80.0 100.0 0.022 0.022 0.000 8 2 no 0.000 0 0
2 35 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 36 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 37 PRO QB 79 no 100.0 100.0 1.080 1.080 0.000 6 2 no 0.005 0 0
2 37 PRO QD 42 no 75.0 100.0 0.027 0.027 0.000 10 4 no 0.000 0 0
2 37 PRO QG 58 no 35.0 100.0 0.104 0.104 0.000 9 6 no 0.000 0 0
2 38 PRO QB 91 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
2 38 PRO QG 78 no 5.0 100.0 0.031 0.031 0.000 6 1 no 0.000 0 0
2 39 ASP QB 75 no 10.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 40 GLN QB 74 no 95.0 100.0 0.433 0.433 0.000 6 0 no 0.000 0 0
2 41 GLN QB 90 no 100.0 100.0 0.443 0.443 0.000 4 1 no 0.027 0 0
2 41 GLN QE 8 no 50.0 100.0 0.051 0.051 0.000 15 3 no 0.011 0 0
2 41 GLN QG 41 no 20.0 100.0 0.100 0.100 0.000 10 4 no 0.003 0 0
2 42 ARG QB 53 no 95.0 100.0 0.305 0.305 0.000 9 4 no 0.000 0 0
2 42 ARG QD 88 no 10.0 100.0 0.001 0.001 0.000 5 3 no 0.000 0 0
2 43 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 12 5 no 0.000 0 0
2 43 LEU QD 51 no 90.0 100.0 0.118 0.118 0.000 9 3 no 0.005 0 0
2 44 ILE QG 13 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
2 45 PHE QB 7 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.000 0 0
2 47 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 49 GLN QB 40 no 100.0 73.9 0.028 0.037 0.010 10 4 no 0.141 0 0
2 49 GLN QG 64 no 100.0 86.3 0.061 0.071 0.010 8 4 no 0.141 0 0
2 50 LEU QB 5 no 70.0 100.0 0.029 0.029 0.000 17 7 no 0.003 0 0
2 50 LEU QD 1 no 100.0 100.0 1.939 1.939 0.000 26 15 no 0.000 0 0
2 51 GLU QB 67 no 90.0 100.0 0.880 0.880 0.000 7 1 no 0.006 0 0
2 51 GLU QG 86 no 55.0 100.0 0.044 0.044 0.000 5 1 no 0.001 0 0
2 52 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 54 ARG QB 20 no 95.0 100.0 0.077 0.077 0.000 13 5 no 0.010 0 0
2 54 ARG QD 72 no 100.0 0.0 0.000 0.000 0.000 7 6 no 0.000 0 0
2 54 ARG QG 57 no 60.0 100.0 0.068 0.068 0.000 9 5 no 0.006 0 0
2 56 LEU QB 2 no 100.0 100.0 0.411 0.411 0.000 19 5 no 0.000 0 0
2 56 LEU QD 3 no 25.0 98.7 0.025 0.026 0.000 17 6 no 0.056 0 0
2 57 SER QB 89 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.036 0 0
2 58 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
2 59 TYR QB 16 no 100.0 100.0 0.377 0.377 0.000 13 2 no 0.000 0 0
2 60 ASN QB 81 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 61 ILE QG 30 no 90.0 100.0 0.061 0.061 0.000 11 1 no 0.000 0 0
2 62 GLN QB 85 no 30.0 99.9 0.015 0.015 0.000 5 1 no 0.016 0 0
2 62 GLN QG 93 no 30.0 100.0 0.018 0.018 0.000 3 1 no 0.000 0 0
2 63 LYS QB 48 no 85.0 100.0 0.032 0.032 0.000 9 0 no 0.000 0 0
2 64 GLU QB 60 no 100.0 100.0 0.622 0.622 0.000 8 0 no 0.000 0 0
2 65 SER QB 22 no 100.0 100.0 0.047 0.047 0.000 12 1 no 0.000 0 0
2 67 LEU QD 27 no 5.0 100.0 0.006 0.006 0.000 12 4 no 0.000 0 0
2 68 HIS QB 36 no 95.0 100.0 0.101 0.101 0.000 10 0 no 0.000 0 0
2 69 LEU QB 9 no 100.0 100.0 0.100 0.100 0.000 15 4 no 0.000 0 0
2 69 LEU QD 45 no 100.0 100.0 0.038 0.038 0.000 10 5 no 0.000 0 0
2 70 VAL QG 77 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
2 71 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
2 71 LEU QD 70 no 100.0 100.0 1.589 1.589 0.000 7 3 no 0.000 0 0
2 72 ARG QB 61 no 75.0 100.0 0.104 0.104 0.000 8 2 no 0.013 0 0
2 72 ARG QG 87 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
2 73 LEU QB 69 no 100.0 100.0 0.118 0.118 0.000 7 3 no 0.000 0 0
2 73 LEU QD 68 no 55.0 100.0 0.010 0.010 0.000 7 3 no 0.000 0 0
2 74 ARG QB 59 no 35.0 100.0 0.014 0.014 0.000 8 0 no 0.000 0 0
2 75 GLY QA 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_