Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
436595 | 2k1d RC | 15676 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k1d
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 64
_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 0.000
_Stereo_assign_list.Total_e_high_states 36.074
_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 40 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 SER QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 49 MET QG 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ARG QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ILE QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 HIS QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.086 0 0
1 56 PHE QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 60 TYR QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 ARG QG 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 TYR QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 TYR QB 9 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 67 GLU QG 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 ASN QD 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 MET QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 MET QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 PRO QD 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 ASN QD 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 75 GLN QB 30 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 75 GLN QE 12 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 76 VAL QG 3 no 100.0 100.0 12.606 12.606 0.000 16 1 no 0.012 0 0
1 88 ASN QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 HIS QB 8 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 95 VAL QG 4 no 100.0 100.0 2.400 2.400 0.000 15 0 no 0.007 0 0
1 96 ASN QB 7 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 96 ASN QD 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 ILE QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 LYS QB 13 no 100.0 100.0 0.644 0.644 0.000 5 0 no 0.002 0 0
1 104 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 109 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 GLU QG 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 ASN QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 ASN QD 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 PHE QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 115 GLU QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 ASP QB 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 118 VAL QG 2 no 100.0 100.0 7.451 7.451 0.000 16 1 no 0.001 0 0
1 119 LYS QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 119 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 MET QG 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 122 GLU QB 11 no 100.0 100.0 0.950 0.950 0.000 6 1 no 0.000 0 0
1 122 GLU QG 6 no 100.0 100.0 1.619 1.619 0.000 10 2 no 0.001 0 0
1 123 ARG QD 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 123 ARG QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.007 0 0
1 125 VAL QG 1 no 100.0 100.0 10.404 10.404 0.000 23 3 no 0.001 0 0
1 130 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 TYR QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 ARG QG 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 138 GLN QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 140 TYR QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 141 TYR QB 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 142 GLN QB 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 143 ARG QG 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_