Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
427172 | 2hjj RC | 7261 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2hjj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 78
_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 0.159
_Stereo_assign_list.Total_e_high_states 44.365
_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 10 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0
1 11 PRO QB 67 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.076 0 0
1 11 PRO QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 12 PHE QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 14 ARG QB 51 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.117 0 0
1 14 ARG QD 77 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.302 0 0
1 14 ARG QG 66 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.094 0 0
1 15 ARG QB 50 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.089 0 0
1 15 ARG QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLN QB 14 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.060 0 0
1 16 GLN QE 58 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.004 0 0
1 16 GLN QG 37 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 18 GLN QB 49 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.070 0 0
1 18 GLN QE 69 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 18 GLN QG 24 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 24 TYR QB 5 no 100.0 0.0 0.000 0.010 0.010 24 0 no 0.116 0 0
1 25 SER QB 48 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.127 0 0
1 26 ASN QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.038 0 0
1 26 ASN QD 13 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.062 0 0
1 27 ILE QG 12 no 100.0 0.0 0.000 0.035 0.035 12 0 no 0.230 0 0
1 29 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 29 LEU QD 2 no 100.0 100.0 11.730 11.731 0.001 32 11 no 0.078 0 0
1 30 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 30 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.004 0 0
1 31 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.017 0 0
1 32 ASP QB 32 no 100.0 0.0 0.000 0.003 0.003 8 2 no 0.078 0 0
1 33 GLN QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0
1 33 GLN QE 57 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.020 0 0
1 33 GLN QG 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 34 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 PHE QB 10 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.024 0 0
1 38 ARG QD 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.049 0 0
1 38 ARG QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 39 LEU QB 8 no 100.0 0.0 0.000 0.011 0.011 16 6 no 0.131 0 0
1 39 LEU QD 3 no 100.0 99.9 3.261 3.263 0.002 30 8 no 0.073 0 0
1 40 VAL QG 1 no 100.0 100.0 10.451 10.452 0.000 36 16 no 0.043 0 0
1 41 VAL QG 6 no 100.0 100.0 6.008 6.010 0.002 24 5 no 0.115 0 0
1 42 ARG QB 11 no 100.0 0.0 0.000 0.001 0.001 14 8 no 0.071 0 0
1 42 ARG QD 56 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.017 0 0
1 42 ARG QG 20 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.007 0 0
1 43 ASP QB 25 no 70.0 97.2 0.094 0.097 0.003 9 3 no 0.071 0 0
1 45 GLU QB 44 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.080 0 0
1 46 GLY QA 16 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.064 0 0
1 47 ARG QB 75 no 0.0 0.0 0.000 0.006 0.006 2 0 no 0.108 0 0
1 47 ARG QD 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 MET QB 31 no 0.0 0.0 0.000 0.002 0.002 8 2 no 0.077 0 0
1 48 MET QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 VAL QG 7 no 100.0 100.0 6.902 6.903 0.001 20 4 no 0.071 0 0
1 50 TRP QB 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 51 ARG QB 9 no 0.0 0.0 0.000 0.001 0.001 16 8 no 0.091 0 0
1 51 ARG QD 38 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.043 0 0
1 51 ARG QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 TRP QB 18 no 100.0 0.0 0.000 0.031 0.031 10 0 no 0.179 0 0
1 54 ASN QB 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.030 0 0
1 54 ASN QD 34 no 0.0 0.0 0.000 0.000 0.000 8 4 no 0.027 0 0
1 55 PHE QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0
1 60 GLY QA 19 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 61 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 GLY QA 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0
1 63 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 63 LEU QD 4 no 100.0 100.0 5.759 5.761 0.001 26 8 no 0.110 0 0
1 64 ASN QB 22 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 64 ASN QD 21 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.059 0 0
1 65 ARG QB 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.069 0 0
1 65 ARG QD 68 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 65 ARG QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 TYR QB 15 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 67 ILE QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 ARG QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 GLY QA 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.057 0 0
1 72 ILE QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 ARG QB 26 no 100.0 0.0 0.000 0.011 0.011 8 0 no 0.167 0 0
1 73 ARG QG 17 no 0.0 0.0 0.000 0.006 0.006 10 0 no 0.197 0 0
stop_
save_