Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
560223 | 2rsu RC | 11505 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rsu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 73
_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 0.230
_Stereo_assign_list.Total_e_high_states 180.349
_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 GLN QB 22 no 100.0 99.9 2.560 2.562 0.001 11 0 no 0.082 0 0
1 3 ILE QG 27 no 100.0 99.8 1.578 1.581 0.003 10 2 no 0.067 0 0
1 4 PHE QB 18 no 100.0 100.0 2.078 2.079 0.001 12 0 no 0.064 0 0
1 5 VAL QG 7 no 100.0 100.0 28.420 28.420 0.000 21 5 no 0.000 0 0
1 6 LYS QB 14 no 100.0 99.7 0.547 0.548 0.002 13 1 no 0.053 0 0
1 6 LYS QG 15 no 100.0 100.0 5.646 5.646 0.001 13 2 no 0.060 0 0
1 8 LEU QD 49 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.087 0 0
1 10 GLY QA 52 no 100.0 100.0 2.583 2.583 0.001 6 2 no 0.060 0 0
1 11 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 11 LYS QG 47 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.200 0 0
1 13 ILE QG 36 no 100.0 0.0 0.000 0.031 0.031 8 0 no 0.209 0 0
1 15 LEU QD 5 no 100.0 99.9 6.894 6.901 0.006 24 4 no 0.138 0 0
1 17 VAL QG 2 no 100.0 100.0 17.981 17.981 0.000 27 3 no 0.036 0 0
1 18 GLU QB 28 no 100.0 99.5 1.430 1.438 0.007 10 4 no 0.097 0 0
1 18 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 19 PRO QB 37 no 100.0 100.0 0.961 0.961 0.000 8 2 no 0.000 0 0
1 19 PRO QD 21 no 100.0 99.8 0.628 0.629 0.001 12 4 no 0.056 0 0
1 19 PRO QG 64 no 100.0 100.0 1.008 1.008 0.000 4 0 no 0.000 0 0
1 20 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 21 ASP QB 26 no 100.0 100.0 2.512 2.512 0.000 11 4 no 0.035 0 0
1 23 ILE QG 11 no 100.0 99.9 2.432 2.436 0.003 15 3 no 0.136 0 0
1 25 ASN QB 19 no 95.0 0.0 0.000 0.009 0.009 12 2 no 0.169 0 0
1 26 VAL QG 4 no 100.0 100.0 28.075 28.079 0.005 25 4 no 0.107 0 0
1 29 LYS QB 39 no 100.0 100.0 2.804 2.804 0.000 7 2 no 0.000 0 0
1 29 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ILE QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 GLN QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 31 GLN QE 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 31 GLN QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.074 0 0
1 32 ASP QB 30 no 100.0 99.9 2.838 2.841 0.004 9 0 no 0.138 0 0
1 33 LYS QB 32 no 100.0 100.0 2.421 2.421 0.000 9 2 no 0.031 0 0
1 34 GLU QB 35 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.127 0 0
1 34 GLU QG 59 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.084 0 0
1 36 ILE QG 58 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.115 0 0
1 37 PRO QD 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 PRO QB 45 no 100.0 99.8 0.827 0.829 0.002 6 0 no 0.068 0 0
1 39 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 GLN QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 ASN QB 34 no 0.0 0.0 0.000 0.003 0.003 8 0 no 0.122 0 0
1 41 ASN QD 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 43 LEU QB 29 no 100.0 99.9 1.292 1.293 0.001 10 5 no 0.079 0 0
1 43 LEU QD 51 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 44 ILE QG 25 no 100.0 99.8 1.071 1.073 0.002 11 4 no 0.087 0 0
1 45 PHE QB 12 no 100.0 99.9 2.636 2.639 0.003 15 4 no 0.110 0 0
1 47 GLY QA 43 no 100.0 99.8 1.766 1.768 0.003 6 0 no 0.141 0 0
1 49 GLN QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 50 LEU QB 17 no 100.0 100.0 2.289 2.289 0.000 13 4 no 0.030 0 0
1 50 LEU QD 1 no 100.0 99.9 9.770 9.775 0.005 36 15 no 0.097 0 0
1 51 GLU QB 38 no 100.0 98.9 2.715 2.745 0.030 7 1 no 0.237 0 0
1 52 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ARG QB 24 no 100.0 99.9 3.041 3.043 0.002 11 1 no 0.092 0 0
1 54 ARG QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 56 LEU QB 6 no 100.0 99.9 5.823 5.828 0.005 21 5 no 0.122 0 0
1 56 LEU QD 3 no 100.0 99.9 8.846 8.850 0.005 26 6 no 0.093 0 0
1 57 SER QB 50 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 58 ASP QB 31 no 100.0 98.1 1.646 1.677 0.031 9 1 no 0.333 0 0
1 59 TYR QB 20 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 60 ASN QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ILE QG 10 no 100.0 100.0 1.316 1.316 0.000 16 2 no 0.000 0 0
1 63 LYS QB 33 no 100.0 99.2 1.691 1.704 0.013 8 0 no 0.193 0 0
1 63 LYS QG 41 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.059 0 0
1 64 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 SER QB 13 no 100.0 100.0 0.832 0.832 0.000 13 0 no 0.002 0 0
1 67 LEU QB 16 no 100.0 99.9 1.970 1.971 0.001 13 3 no 0.054 0 0
1 67 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 HIS QB 9 no 100.0 99.7 1.945 1.951 0.006 19 7 no 0.116 0 0
1 69 LEU QB 23 no 100.0 99.3 1.594 1.605 0.011 11 1 no 0.163 0 0
1 69 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 VAL QG 8 no 100.0 99.9 15.654 15.662 0.008 19 3 no 0.132 0 0
1 71 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.071 0 0
1 72 ARG QB 53 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.117 0 0
1 73 LEU QD 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_