Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
606681 | 5lao RC | 34010 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5lao
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 115
_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 0.358
_Stereo_assign_list.Total_e_high_states 149.808
_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 LEU QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 LEU QD 62 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.070 0 0
1 5 ILE QG 21 no 100.0 99.9 1.354 1.355 0.001 14 5 no 0.059 0 0
1 8 HIS QB 65 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.068 0 0
1 9 ASP QB 6 no 100.0 98.7 0.367 0.372 0.005 19 4 no 0.072 0 0
1 11 GLN QB 29 no 100.0 99.2 0.833 0.840 0.007 11 4 no 0.092 0 0
1 11 GLN QE 74 no 100.0 99.2 0.589 0.593 0.004 5 4 no 0.083 0 0
1 11 GLN QG 54 no 100.0 0.0 0.000 0.008 0.008 8 4 no 0.081 0 0
1 12 GLU QB 28 no 100.0 99.1 0.785 0.793 0.007 11 2 no 0.078 0 0
1 12 GLU QG 64 no 0.0 0.0 0.000 0.002 0.002 6 2 no 0.062 0 0
1 13 LEU QB 11 no 100.0 99.9 1.721 1.723 0.002 17 4 no 0.063 0 0
1 13 LEU QD 36 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.080 0 0
1 14 ILE QG 42 no 100.0 99.2 1.013 1.021 0.008 8 0 no 0.083 0 0
1 16 ARG QB 18 no 100.0 99.9 5.833 5.837 0.004 14 2 no 0.068 0 0
1 16 ARG QD 39 no 100.0 99.8 1.050 1.052 0.003 9 4 no 0.068 0 0
1 16 ARG QG 38 no 100.0 99.7 2.138 2.144 0.006 9 2 no 0.073 0 0
1 19 LYS QB 3 no 100.0 99.8 2.494 2.500 0.006 24 7 no 0.085 0 0
1 19 LYS QE 70 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.052 0 0
1 20 LEU QB 24 no 100.0 99.8 2.980 2.985 0.005 13 1 no 0.078 0 0
1 20 LEU QD 41 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.070 0 0
1 21 ILE QG 44 no 100.0 100.0 2.848 2.848 0.000 8 1 no 0.052 0 0
1 22 ASP QB 32 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.080 0 0
1 23 ILE QG 87 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.049 0 0
1 24 ARG QB 86 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.066 0 0
1 24 ARG QG 61 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.069 0 0
1 25 ASP QB 40 no 100.0 99.9 1.911 1.913 0.001 8 0 no 0.064 0 0
1 27 ASP QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 28 GLU QG 113 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.064 0 0
1 29 TYR QB 69 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.067 0 0
1 30 LEU QB 68 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.070 0 0
1 30 LEU QD 53 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.060 0 0
1 31 ARG QB 84 no 100.0 100.0 1.887 1.887 0.000 4 0 no 0.040 0 0
1 31 ARG QG 58 no 100.0 99.2 0.518 0.523 0.004 7 0 no 0.067 0 0
1 32 GLU QB 52 no 100.0 0.0 0.000 0.004 0.004 8 4 no 0.084 0 0
1 32 GLU QG 51 no 100.0 99.8 1.851 1.855 0.003 8 4 no 0.073 0 0
1 33 HIS QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ILE QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 PRO QB 111 no 100.0 99.6 0.729 0.732 0.003 2 0 no 0.078 0 0
1 35 PRO QD 26 no 100.0 98.3 0.532 0.541 0.009 12 2 no 0.087 0 0
1 35 PRO QG 115 no 100.0 99.7 2.050 2.057 0.006 2 1 no 0.090 0 0
1 36 GLU QB 23 no 100.0 99.2 0.655 0.660 0.005 13 1 no 0.088 0 0
1 36 GLU QG 82 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.081 0 0
1 38 ASP QB 20 no 100.0 0.0 0.000 0.004 0.004 14 4 no 0.075 0 0
1 39 LEU QB 50 no 100.0 99.2 0.669 0.674 0.006 8 4 no 0.074 0 0
1 39 LEU QD 2 no 100.0 99.9 12.827 12.833 0.007 34 14 no 0.069 0 0
1 41 PRO QB 57 no 100.0 99.9 4.126 4.128 0.002 7 0 no 0.060 0 0
1 41 PRO QD 22 no 100.0 99.8 3.783 3.791 0.008 14 6 no 0.087 0 0
1 41 PRO QG 34 no 100.0 99.9 2.213 2.214 0.001 10 2 no 0.062 0 0
1 42 LEU QB 12 no 100.0 99.5 2.562 2.576 0.014 16 2 no 0.109 0 0
1 42 LEU QD 49 no 100.0 0.0 0.000 0.004 0.004 8 4 no 0.087 0 0
1 43 SER QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 45 LEU QB 15 no 100.0 99.8 3.720 3.726 0.006 15 0 no 0.086 0 0
1 45 LEU QD 81 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.085 0 0
1 46 GLU QB 43 no 100.0 99.8 2.158 2.163 0.005 8 1 no 0.072 0 0
1 46 GLU QG 33 no 100.0 99.5 1.675 1.683 0.009 10 1 no 0.078 0 0
1 47 GLN QB 89 no 0.0 0.0 0.000 0.001 0.001 4 2 no 0.064 0 0
1 47 GLN QE 72 no 100.0 99.8 0.366 0.367 0.001 5 2 no 0.056 0 0
1 47 GLN QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.068 0 0
1 48 SER QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 49 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 50 LEU QD 56 no 100.0 0.0 0.000 0.007 0.007 8 6 no 0.084 0 0
1 51 PRO QB 92 no 100.0 99.8 2.008 2.013 0.004 3 0 no 0.067 0 0
1 51 PRO QD 7 no 100.0 99.8 5.251 5.259 0.008 19 5 no 0.091 0 0
1 53 LYS QB 37 no 100.0 99.7 0.872 0.875 0.002 9 2 no 0.093 0 0
1 53 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.038 0 0
1 54 LEU QB 10 no 100.0 100.0 2.986 2.986 0.001 18 8 no 0.058 0 0
1 54 LEU QD 27 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.069 0 0
1 55 ARG QB 48 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.065 0 0
1 55 ARG QD 66 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.065 0 0
1 55 ARG QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 56 HIS QB 16 no 100.0 99.7 1.339 1.344 0.005 15 3 no 0.077 0 0
1 57 GLU QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 58 GLN QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 GLN QG 104 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.064 0 0
1 59 ILE QG 91 no 100.0 99.3 0.492 0.495 0.003 3 0 no 0.079 0 0
1 60 ILE QG 19 no 100.0 99.8 1.722 1.726 0.004 14 4 no 0.070 0 0
1 61 PHE QB 14 no 100.0 99.5 1.922 1.932 0.010 15 0 no 0.091 0 0
1 62 HIS QB 47 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.066 0 0
1 63 CYS QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LYS QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 SER QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 ASN QB 60 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.068 0 0
1 72 ASN QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 ASN QD 63 no 100.0 99.3 0.266 0.268 0.002 6 2 no 0.094 0 0
1 74 ASP QB 79 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.080 0 0
1 75 LYS QB 59 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.065 0 0
1 75 LYS QG 78 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.080 0 0
1 76 LEU QB 90 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.064 0 0
1 76 LEU QD 8 no 100.0 0.0 0.000 0.007 0.007 18 4 no 0.098 0 0
1 79 ILE QG 31 no 100.0 99.7 2.534 2.543 0.009 10 0 no 0.100 0 0
1 82 PRO QD 99 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.069 0 0
1 84 GLU QB 30 no 100.0 99.6 0.935 0.939 0.003 10 0 no 0.075 0 0
1 84 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
1 85 ILE QG 71 no 100.0 99.9 1.774 1.775 0.002 5 0 no 0.060 0 0
1 86 PHE QB 9 no 100.0 99.9 4.319 4.321 0.003 18 5 no 0.080 0 0
1 87 LEU QB 17 no 100.0 99.8 1.578 1.580 0.003 15 4 no 0.071 0 0
1 87 LEU QD 35 no 100.0 0.0 0.000 0.006 0.006 10 4 no 0.091 0 0
1 88 LEU QB 46 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.066 0 0
1 88 LEU QD 97 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.083 0 0
1 89 GLU QB 77 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.077 0 0
1 91 GLY QA 96 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.068 0 0
1 92 ILE QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 ASP QB 76 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.064 0 0
1 94 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.064 0 0
1 95 TRP QB 13 no 100.0 99.9 2.201 2.204 0.003 15 0 no 0.075 0 0
1 96 LYS QG 94 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.061 0 0
1 100 LEU QB 4 no 100.0 99.9 6.505 6.512 0.007 21 7 no 0.068 0 0
1 100 LEU QD 1 no 100.0 99.9 24.263 24.279 0.016 44 17 no 0.112 0 0
1 101 PRO QB 73 no 100.0 100.0 2.197 2.198 0.000 5 3 no 0.054 0 0
1 101 PRO QD 25 no 100.0 99.9 6.032 6.038 0.005 13 8 no 0.068 0 0
1 102 VAL QG 55 no 95.0 0.0 0.000 0.009 0.009 8 6 no 0.087 0 0
1 104 VAL QG 5 no 100.0 99.9 11.740 11.753 0.014 19 2 no 0.091 0 0
1 105 ASN QD 93 no 100.0 99.4 0.276 0.277 0.002 2 0 no 0.074 0 0
stop_
save_