Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
460086 | 1x45 RC | 11210 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1x45
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 114
_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 0.011
_Stereo_assign_list.Total_e_high_states 350.974
_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 7 GLY QA 67 no 100.0 100.0 0.255 0.255 0.000 11 5 no 0.000 0 0
1 8 ASP QB 102 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 VAL QG 5 no 100.0 100.0 31.462 31.462 0.000 31 11 no 0.011 0 0
1 10 PHE QB 92 no 100.0 100.0 3.122 3.122 0.000 8 2 no 0.010 0 0
1 12 GLU QB 101 no 100.0 100.0 2.253 2.253 0.000 6 0 no 0.010 0 0
1 12 GLU QG 39 no 100.0 100.0 1.079 1.079 0.000 16 2 no 0.009 0 0
1 13 LYS QB 36 no 100.0 100.0 1.405 1.405 0.000 17 6 no 0.000 0 0
1 13 LYS QE 77 no 0.0 0.0 0.000 0.000 0.000 10 2 no 0.025 0 0
1 13 LYS QG 49 no 100.0 100.0 0.797 0.797 0.000 15 3 no 0.010 0 0
1 14 GLN QB 100 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 14 GLN QG 99 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 15 LYS QG 28 no 100.0 100.0 1.420 1.420 0.000 18 0 no 0.012 0 0
1 16 GLY QA 56 no 100.0 100.0 0.599 0.599 0.000 13 4 no 0.031 0 0
1 17 GLU QB 90 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.036 0 0
1 17 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.012 0 0
1 18 ILE QG 78 no 100.0 100.0 0.893 0.893 0.000 10 3 no 0.000 0 0
1 19 LEU QB 64 no 100.0 100.0 0.365 0.365 0.000 12 4 no 0.026 0 0
1 19 LEU QD 13 no 100.0 100.0 32.257 32.258 0.000 23 11 no 0.024 0 0
1 20 GLY QA 17 no 100.0 100.0 1.370 1.370 0.000 22 10 no 0.018 0 0
1 21 VAL QG 6 no 100.0 100.0 22.678 22.678 0.000 30 5 no 0.018 0 0
1 22 VAL QG 21 no 100.0 100.0 15.626 15.626 0.000 21 4 no 0.006 0 0
1 23 ILE QG 22 no 100.0 100.0 2.375 2.375 0.000 21 8 no 0.005 0 0
1 24 VAL QG 48 no 100.0 100.0 6.843 6.843 0.000 15 2 no 0.006 0 0
1 25 GLU QB 26 no 100.0 100.0 0.624 0.624 0.000 20 8 no 0.025 0 0
1 25 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.012 0 0
1 26 SER QB 74 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.048 0 0
1 27 GLY QA 114 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.025 0 0
1 30 SER QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 31 ILE QG 89 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.121 0 0
1 32 LEU QD 73 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.063 0 0
1 33 PRO QG 81 no 100.0 100.0 1.714 1.715 0.000 9 0 no 0.036 0 0
1 35 VAL QG 2 no 100.0 100.0 36.911 36.911 0.000 35 4 no 0.004 0 0
1 36 ILE QG 30 no 100.0 100.0 0.988 0.988 0.000 18 2 no 0.017 0 0
1 37 ILE QG 47 no 100.0 100.0 1.852 1.852 0.000 15 0 no 0.006 0 0
1 39 ASN QB 31 no 100.0 100.0 1.070 1.070 0.000 18 4 no 0.000 0 0
1 39 ASN QD 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 MET QB 88 no 100.0 100.0 0.707 0.707 0.000 8 0 no 0.005 0 0
1 40 MET QG 20 no 100.0 100.0 1.613 1.613 0.000 21 3 no 0.000 0 0
1 41 MET QB 57 no 100.0 100.0 0.339 0.339 0.000 13 7 no 0.000 0 0
1 41 MET QG 91 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 42 HIS QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 43 GLY QA 83 no 100.0 100.0 2.199 2.199 0.000 9 2 no 0.007 0 0
1 44 GLY QA 45 no 100.0 100.0 0.857 0.857 0.000 16 10 no 0.002 0 0
1 45 PRO QB 35 no 100.0 100.0 2.005 2.005 0.000 17 5 no 0.012 0 0
1 45 PRO QD 105 no 100.0 100.0 2.262 2.262 0.000 5 2 no 0.007 0 0
1 45 PRO QG 18 no 100.0 100.0 2.063 2.063 0.000 22 12 no 0.000 0 0
1 47 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.027 0 0
1 48 LYS QE 59 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.004 0 0
1 49 SER QB 9 no 100.0 100.0 6.070 6.070 0.000 27 11 no 0.007 0 0
1 50 GLY QA 104 no 100.0 100.0 0.221 0.221 0.000 5 0 no 0.000 0 0
1 51 LYS QB 32 no 100.0 100.0 0.994 0.994 0.000 18 8 no 0.000 0 0
1 51 LYS QD 63 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 51 LYS QE 33 no 100.0 0.0 0.000 0.000 0.000 18 10 no 0.004 0 0
1 51 LYS QG 16 no 100.0 100.0 0.961 0.961 0.000 22 9 no 0.003 0 0
1 52 LEU QB 55 no 100.0 100.0 1.206 1.206 0.000 13 4 no 0.011 0 0
1 52 LEU QD 14 no 100.0 100.0 3.037 3.037 0.000 22 6 no 0.008 0 0
1 53 ASN QB 71 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.010 0 0
1 53 ASN QD 82 no 100.0 100.0 1.247 1.247 0.000 9 1 no 0.014 0 0
1 54 ILE QG 46 no 100.0 100.0 1.449 1.449 0.000 15 0 no 0.011 0 0
1 55 GLY QA 66 no 100.0 100.0 3.826 3.826 0.000 11 1 no 0.016 0 0
1 56 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.035 0 0
1 57 GLN QB 27 no 100.0 100.0 4.589 4.589 0.000 19 4 no 0.015 0 0
1 57 GLN QE 19 no 100.0 100.0 4.262 4.262 0.000 21 3 no 0.005 0 0
1 57 GLN QG 8 no 100.0 100.0 6.484 6.484 0.000 27 4 no 0.020 0 0
1 58 ILE QG 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 MET QB 76 no 100.0 99.5 0.210 0.211 0.001 10 2 no 0.048 0 0
1 59 MET QG 54 no 100.0 99.6 0.594 0.597 0.002 13 0 no 0.066 0 0
1 60 SER QB 10 no 100.0 100.0 1.616 1.616 0.000 23 5 no 0.008 0 0
1 61 ILE QG 70 no 100.0 100.0 1.228 1.228 0.000 10 0 no 0.000 0 0
1 62 ASN QB 84 no 100.0 100.0 0.819 0.819 0.000 9 3 no 0.000 0 0
1 62 ASN QD 80 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.003 0 0
1 65 SER QB 87 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 66 LEU QB 42 no 100.0 100.0 1.356 1.357 0.000 16 4 no 0.019 0 0
1 66 LEU QD 1 no 100.0 100.0 22.989 22.989 0.000 36 9 no 0.005 0 0
1 67 VAL QG 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 LEU QB 15 no 100.0 100.0 6.766 6.766 0.000 22 7 no 0.013 0 0
1 69 LEU QD 11 no 100.0 100.0 14.356 14.356 0.000 23 7 no 0.004 0 0
1 70 PRO QB 69 no 100.0 100.0 3.483 3.483 0.000 10 0 no 0.031 0 0
1 70 PRO QD 25 no 100.0 100.0 3.851 3.851 0.000 20 8 no 0.022 0 0
1 71 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.006 0 0
1 71 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 32 16 no 0.008 0 0
1 74 CYS QB 12 no 100.0 100.0 3.631 3.631 0.000 23 9 no 0.005 0 0
1 75 GLN QB 41 no 100.0 100.0 1.108 1.108 0.000 16 4 no 0.000 0 0
1 75 GLN QE 23 no 100.0 100.0 1.395 1.395 0.000 21 11 no 0.000 0 0
1 75 GLN QG 24 no 100.0 100.0 0.597 0.597 0.000 20 5 no 0.000 0 0
1 76 SER QB 29 no 100.0 100.0 2.249 2.249 0.000 18 1 no 0.010 0 0
1 77 ILE QG 53 no 100.0 100.0 2.007 2.007 0.000 13 0 no 0.000 0 0
1 78 ILE QG 38 no 100.0 100.0 4.333 4.333 0.000 16 1 no 0.007 0 0
1 79 LYS QG 86 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 80 GLY QA 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 81 LEU QD 3 no 100.0 100.0 19.334 19.334 0.000 32 10 no 0.010 0 0
1 82 LYS QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.001 0 0
1 83 ASN QB 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.032 0 0
1 84 GLN QB 103 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 84 GLN QE 112 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 84 GLN QG 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 85 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.001 0 0
1 86 ARG QG 61 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.033 0 0
1 87 VAL QG 7 no 100.0 100.0 32.527 32.527 0.000 27 4 no 0.036 0 0
1 88 LYS QB 34 no 100.0 100.0 3.739 3.739 0.000 17 1 no 0.007 0 0
1 88 LYS QD 58 no 100.0 100.0 1.801 1.801 0.000 12 0 no 0.013 0 0
1 88 LYS QE 50 no 100.0 100.0 1.284 1.284 0.000 15 5 no 0.007 0 0
1 88 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.005 0 0
1 89 LEU QB 65 no 100.0 100.0 4.012 4.012 0.000 11 1 no 0.000 0 0
1 89 LEU QD 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 90 ASN QB 51 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.005 0 0
1 90 ASN QD 43 no 100.0 100.0 0.570 0.570 0.000 16 5 no 0.000 0 0
1 91 ILE QG 85 no 100.0 100.0 0.755 0.755 0.000 8 0 no 0.008 0 0
1 92 VAL QG 60 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.044 0 0
1 93 SER QB 93 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.090 0 0
1 94 GLY QA 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
stop_
save_