Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
575105 | 2m6u RC | 19155 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m6u
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 85
_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 0.195
_Stereo_assign_list.Total_e_high_states 47.422
_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 5 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 GLU QB 26 no 100.0 98.7 0.860 0.871 0.011 11 2 no 0.173 0 0
1 8 ARG QB 12 no 100.0 99.3 3.054 3.075 0.020 15 3 no 0.212 0 0
1 8 ARG QD 67 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.076 0 0
1 8 ARG QG 72 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 9 ASP QB 39 no 100.0 0.0 0.000 0.016 0.016 8 0 no 0.214 0 0
1 10 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ARG QD 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 ARG QG 14 no 100.0 99.8 3.035 3.042 0.007 14 3 no 0.180 0 0
1 14 GLU QB 25 no 100.0 100.0 1.741 1.742 0.000 11 1 no 0.058 0 0
1 14 GLU QG 24 no 100.0 99.3 0.742 0.747 0.005 11 1 no 0.133 0 0
1 15 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 20 10 no 0.012 0 0
1 16 GLU QB 30 no 100.0 100.0 1.127 1.127 0.000 10 0 no 0.062 0 0
1 16 GLU QG 9 no 100.0 99.4 2.072 2.085 0.012 18 5 no 0.180 0 0
1 17 GLU QG 84 no 100.0 0.0 0.000 0.013 0.013 2 0 no 0.370 0 0
1 18 TYR QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 21 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 ILE QG 29 no 100.0 0.0 0.000 0.007 0.007 10 0 no 0.126 0 0
1 23 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 25 GLU QB 49 no 100.0 99.9 0.510 0.510 0.001 6 0 no 0.054 0 0
1 25 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 26 SER QB 18 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.044 0 0
1 27 TYR QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LYS QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 LYS QB 71 no 0.0 0.0 0.000 0.001 0.001 4 4 no 0.092 0 0
1 33 LYS QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.088 0 0
1 33 LYS QE 35 no 100.0 0.0 0.000 0.001 0.001 10 8 no 0.092 0 0
1 33 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.028 0 0
1 34 ARG QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 ILE QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 39 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.014 0 0
1 41 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 41 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 22 10 no 0.013 0 0
1 42 VAL QG 4 no 100.0 99.9 9.036 9.042 0.006 21 6 no 0.099 0 0
1 43 ASN QD 51 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.014 0 0
1 45 LEU QB 5 no 100.0 99.9 3.024 3.027 0.003 21 7 no 0.091 0 0
1 45 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 46 ASN QB 79 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.072 0 0
1 46 ASN QD 37 no 100.0 99.8 1.047 1.048 0.002 9 3 no 0.084 0 0
1 47 ASN QB 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 47 ASN QD 73 no 100.0 99.9 1.414 1.415 0.001 3 0 no 0.145 0 0
1 48 ILE QG 23 no 100.0 99.0 1.344 1.357 0.013 11 0 no 0.178 0 0
1 49 LYS QB 8 no 100.0 99.9 2.903 2.907 0.004 19 6 no 0.141 0 0
1 49 LYS QD 43 no 100.0 0.0 0.000 0.007 0.007 8 4 no 0.119 0 0
1 49 LYS QE 42 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.141 0 0
1 49 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 ASN QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 50 ASN QD 77 no 100.0 0.0 0.000 0.019 0.019 2 0 no 0.260 0 0
1 51 GLU QB 28 no 100.0 100.0 0.709 0.709 0.000 10 0 no 0.019 0 0
1 51 GLU QG 48 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.089 0 0
1 52 TYR QB 33 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.049 0 0
1 53 LEU QB 36 no 100.0 100.0 0.964 0.965 0.000 9 0 no 0.052 0 0
1 54 ASN QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 55 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 55 LYS QD 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 55 LYS QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 57 VAL QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 GLU QB 59 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.116 0 0
1 59 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.028 0 0
1 61 SER QB 58 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.105 0 0
1 64 GLN QG 57 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.096 0 0
1 65 LEU QB 10 no 100.0 99.8 1.188 1.191 0.003 17 7 no 0.079 0 0
1 65 LEU QD 1 no 100.0 0.0 0.000 0.001 0.001 26 14 no 0.072 0 0
1 67 ILE QG 56 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.079 0 0
1 68 LEU QB 13 no 100.0 100.0 2.044 2.044 0.001 14 2 no 0.048 0 0
1 68 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 69 MET QB 17 no 100.0 100.0 0.634 0.634 0.000 12 0 no 0.013 0 0
1 69 MET QG 2 no 100.0 100.0 1.130 1.131 0.000 22 2 no 0.064 0 0
1 70 MET QG 55 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.065 0 0
1 71 GLU QB 15 no 100.0 99.6 0.978 0.982 0.004 13 0 no 0.178 0 0
1 71 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0
1 72 SER QB 20 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.056 0 0
1 73 ARG QB 27 no 100.0 0.0 0.000 0.010 0.010 10 0 no 0.142 0 0
1 73 ARG QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 75 LYS QB 16 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.167 0 0
1 76 VAL QG 11 no 100.0 0.0 0.000 0.002 0.002 16 0 no 0.079 0 0
1 77 ASP QB 53 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.116 0 0
1 78 GLU QB 44 no 100.0 99.9 0.654 0.654 0.001 6 0 no 0.042 0 0
1 80 VAL QG 6 no 100.0 100.0 7.017 7.017 0.000 20 4 no 0.034 0 0
1 82 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 PHE QB 32 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.064 0 0
1 84 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 84 GLU QG 31 no 100.0 0.0 0.000 0.003 0.003 10 2 no 0.100 0 0
stop_
save_