Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
420100 | 2eeb RC | 10161 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2eeb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 105
_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 0.004
_Stereo_assign_list.Total_e_high_states 237.578
_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 9 ASP QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 12 ARG QB 70 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 12 ARG QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 ARG QB 7 no 100.0 100.0 3.422 3.422 0.000 23 12 no 0.001 0 0
1 13 ARG QD 47 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 13 ARG QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LEU QB 35 no 100.0 100.0 1.794 1.794 0.000 13 6 no 0.000 0 0
1 14 LEU QD 1 no 100.0 100.0 8.596 8.596 0.000 37 16 no 0.001 0 0
1 16 VAL QG 16 no 100.0 100.0 8.940 8.940 0.000 17 3 no 0.001 0 0
1 17 MET QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 SER QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 19 LEU QD 9 no 100.0 100.0 3.860 3.860 0.000 22 9 no 0.001 0 0
1 20 GLN QB 94 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.002 0 0
1 20 GLN QG 56 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 21 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 LEU QB 15 no 100.0 100.0 1.415 1.415 0.000 18 8 no 0.000 0 0
1 24 LEU QD 4 no 100.0 100.0 9.690 9.690 0.000 29 16 no 0.010 0 0
1 25 LYS QB 39 no 100.0 100.0 0.387 0.387 0.000 11 2 no 0.008 0 0
1 26 VAL QG 20 no 100.0 100.0 9.965 9.965 0.000 16 2 no 0.000 0 0
1 27 ASN QD 93 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 28 GLN QB 92 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.008 0 0
1 29 PRO QB 63 no 100.0 100.0 2.084 2.084 0.000 6 0 no 0.017 0 0
1 29 PRO QD 59 no 100.0 100.0 1.534 1.534 0.000 7 0 no 0.000 0 0
1 29 PRO QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 SER QB 33 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 32 PHE QB 58 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 34 ILE QG 27 no 100.0 100.0 0.848 0.848 0.000 15 2 no 0.000 0 0
1 35 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 35 ARG QG 21 no 100.0 100.0 0.809 0.809 0.000 16 3 no 0.000 0 0
1 36 LEU QB 34 no 100.0 100.0 1.026 1.026 0.000 13 4 no 0.000 0 0
1 36 LEU QD 5 no 100.0 100.0 3.705 3.705 0.000 24 8 no 0.002 0 0
1 37 ASN QB 48 no 100.0 100.0 0.218 0.218 0.000 9 6 no 0.000 0 0
1 37 ASN QD 13 no 100.0 100.0 0.765 0.765 0.000 19 7 no 0.000 0 0
1 40 LYS QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 ILE QG 42 no 100.0 100.0 0.486 0.486 0.000 10 0 no 0.000 0 0
1 44 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 46 LYS QB 37 no 100.0 100.0 1.813 1.813 0.000 12 4 no 0.003 0 0
1 47 VAL QG 12 no 100.0 100.0 8.335 8.335 0.000 19 6 no 0.000 0 0
1 48 HIS QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.005 0 0
1 50 PRO QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 PRO QD 24 no 100.0 100.0 0.842 0.842 0.000 16 4 no 0.045 0 0
1 54 VAL QG 19 no 100.0 100.0 12.542 12.542 0.000 16 2 no 0.000 0 0
1 55 GLU QB 43 no 100.0 100.0 0.823 0.823 0.000 10 2 no 0.005 0 0
1 56 GLU QB 83 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.114 0 0
1 57 CYS QB 36 no 100.0 100.0 1.878 1.878 0.000 12 2 no 0.001 0 0
1 59 VAL QG 53 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 61 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 62 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 62 LEU QD 14 no 100.0 100.0 2.560 2.560 0.000 18 4 no 0.002 0 0
1 63 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.045 0 0
1 63 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.085 0 0
1 64 PRO QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 64 PRO QD 74 no 100.0 100.0 0.968 0.968 0.000 5 2 no 0.045 0 0
1 64 PRO QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ASP QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.009 0 0
1 66 LYS QE 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 66 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.060 0 0
1 67 TYR QB 26 no 100.0 100.0 3.908 3.908 0.000 15 1 no 0.001 0 0
1 69 VAL QG 2 no 100.0 100.0 27.236 27.236 0.000 35 7 no 0.004 0 0
1 70 ARG QB 30 no 100.0 100.0 1.903 1.903 0.000 14 2 no 0.000 0 0
1 70 ARG QG 44 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.012 0 0
1 71 PHE QB 73 no 100.0 100.0 0.955 0.955 0.000 6 4 no 0.000 0 0
1 72 ILE QG 41 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 73 PRO QB 40 no 100.0 100.0 1.472 1.472 0.000 11 6 no 0.002 0 0
1 73 PRO QD 29 no 100.0 100.0 1.488 1.488 0.000 14 0 no 0.000 0 0
1 73 PRO QG 18 no 100.0 100.0 4.946 4.946 0.000 17 7 no 0.011 0 0
1 75 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 75 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0
1 76 ASN QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 ASN QD 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 VAL QG 17 no 100.0 100.0 6.442 6.442 0.000 17 4 no 0.001 0 0
1 81 ILE QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.003 0 0
1 83 VAL QG 6 no 100.0 100.0 18.506 18.506 0.000 23 4 no 0.000 0 0
1 84 LYS QB 23 no 100.0 100.0 3.104 3.104 0.000 16 4 no 0.000 0 0
1 84 LYS QD 90 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 84 LYS QE 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 LYS QG 50 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 85 PHE QB 28 no 100.0 100.0 1.452 1.452 0.000 15 6 no 0.003 0 0
1 86 ASN QB 72 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.072 0 0
1 86 ASN QD 71 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.072 0 0
1 88 SER QB 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.044 0 0
1 89 HIS QB 25 no 100.0 100.0 3.559 3.559 0.000 16 5 no 0.006 0 0
1 90 VAL QG 3 no 100.0 100.0 24.254 24.254 0.000 29 11 no 0.000 0 0
1 91 VAL QG 22 no 100.0 100.0 8.019 8.019 0.000 16 4 no 0.011 0 0
1 92 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.005 0 0
1 93 SER QB 8 no 100.0 100.0 2.613 2.613 0.000 22 6 no 0.007 0 0
1 94 PRO QB 38 no 100.0 100.0 3.093 3.093 0.000 11 0 no 0.000 0 0
1 94 PRO QG 96 no 100.0 100.0 0.973 0.973 0.000 3 0 no 0.000 0 0
1 95 PHE QB 31 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 96 LYS QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 VAL QG 10 no 100.0 100.0 13.789 13.789 0.000 20 4 no 0.001 0 0
1 98 ARG QB 32 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.001 0 0
1 98 ARG QD 95 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 98 ARG QG 65 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.002 0 0
1 99 VAL QG 11 no 100.0 100.0 20.559 20.559 0.000 20 9 no 0.002 0 0
1 100 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 101 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_