Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
438151 | 2k4d RC | 15796 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k4d
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 92
_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 0.060
_Stereo_assign_list.Total_e_high_states 75.295
_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 3 LEU QD 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 GLN QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 7 ILE QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 LYS QB 63 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.111 0 0
1 8 LYS QE 62 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.111 0 0
1 9 VAL QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 GLN QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLN QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 GLN QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 TYR QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LEU QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LEU QD 56 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.131 0 0
1 17 TYR QB 55 no 100.0 100.0 2.046 2.046 0.000 4 0 no 0.053 0 0
1 25 GLN QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LEU QB 11 no 100.0 100.0 2.109 2.110 0.001 14 4 no 0.097 0 0
1 26 LEU QD 3 no 95.0 0.0 0.000 0.001 0.001 18 4 no 0.048 0 0
1 27 CYS QB 14 no 100.0 99.9 0.718 0.719 0.001 11 4 no 0.077 0 0
1 28 LYS QB 21 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.079 0 0
1 28 LYS QD 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 29 ILE QG 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 CYS QB 17 no 80.0 100.0 1.254 1.254 0.000 10 2 no 0.024 0 0
1 32 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.040 0 0
1 32 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ASN QB 18 no 100.0 100.0 1.361 1.361 0.000 10 5 no 0.077 0 0
1 33 ASN QD 13 no 100.0 100.0 4.595 4.596 0.001 12 8 no 0.067 0 0
1 34 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 35 LYS QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 37 VAL QG 1 no 100.0 100.0 24.196 24.197 0.001 38 5 no 0.052 0 0
1 38 LYS QB 9 no 100.0 100.0 1.297 1.297 0.000 14 3 no 0.042 0 0
1 38 LYS QE 40 no 100.0 0.0 0.000 0.001 0.001 6 6 no 0.091 0 0
1 38 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 39 ILE QG 24 no 100.0 99.9 1.822 1.824 0.003 8 1 no 0.080 0 0
1 40 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 40 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 PRO QD 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 PRO QG 80 no 100.0 100.0 3.122 3.122 0.000 2 0 no 0.021 0 0
1 42 CYS QB 50 no 100.0 100.0 1.407 1.407 0.000 4 0 no 0.028 0 0
1 43 GLY QA 15 no 100.0 99.9 1.331 1.332 0.002 11 6 no 0.091 0 0
1 44 HIS QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 45 LEU QD 10 no 0.0 0.0 0.000 0.002 0.002 14 4 no 0.109 0 0
1 46 MET QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 46 MET QG 8 no 100.0 100.0 1.511 1.512 0.000 15 4 no 0.046 0 0
1 47 CYS QB 6 no 100.0 100.0 0.250 0.250 0.000 16 7 no 0.033 0 0
1 49 SER QB 25 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.027 0 0
1 50 CYS QB 12 no 100.0 100.0 0.808 0.808 0.000 13 2 no 0.000 0 0
1 51 LEU QB 5 no 100.0 100.0 1.757 1.758 0.000 16 7 no 0.046 0 0
1 51 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 53 SER QB 23 no 100.0 99.0 0.992 1.002 0.010 8 1 no 0.145 0 0
1 54 TRP QB 22 no 100.0 99.8 0.493 0.494 0.001 8 1 no 0.072 0 0
1 55 GLN QB 30 no 100.0 100.0 0.328 0.328 0.000 7 0 no 0.009 0 0
1 55 GLN QE 48 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.064 0 0
1 55 GLN QG 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.072 0 0
1 56 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 56 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 SER QB 46 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.168 0 0
1 58 GLU QG 32 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.060 0 0
1 60 GLN QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 60 GLN QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLY QA 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 CYS QB 4 no 100.0 100.0 6.595 6.596 0.001 17 2 no 0.051 0 0
1 63 PRO QB 29 no 100.0 100.0 1.588 1.588 0.000 7 0 no 0.041 0 0
1 63 PRO QD 2 no 100.0 99.9 2.124 2.127 0.003 24 2 no 0.063 0 0
1 63 PRO QG 7 no 100.0 99.9 3.571 3.574 0.003 15 3 no 0.071 0 0
1 64 PHE QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 65 CYS QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ARG QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ARG QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 CYS QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0
1 68 GLU QB 20 no 100.0 99.9 1.787 1.789 0.002 8 0 no 0.146 0 0
1 68 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 ILE QG 28 no 100.0 100.0 0.548 0.548 0.000 7 0 no 0.022 0 0
1 70 LYS QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 GLY QA 27 no 100.0 100.0 0.315 0.315 0.000 7 0 no 0.020 0 0
1 73 GLU QB 36 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.018 0 0
1 73 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.047 0 0
1 74 PRO QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 74 PRO QD 19 no 100.0 99.9 1.063 1.064 0.001 10 6 no 0.058 0 0
1 75 ILE QG 31 no 100.0 100.0 0.601 0.601 0.000 7 1 no 0.000 0 0
1 77 VAL QG 16 no 100.0 99.7 2.858 2.868 0.010 10 0 no 0.133 0 0
1 79 PRO QD 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 PHE QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 PRO QB 68 no 100.0 100.0 2.787 2.789 0.001 2 0 no 0.090 0 0
1 82 PRO QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 ARG QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 83 ARG QD 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.065 0 0
1 83 ARG QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_