NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
405963 |
1x9a   |
6324 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1x9a
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 192
_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 10
_Stereo_assign_list.Total_e_low_states 0.506
_Stereo_assign_list.Total_e_high_states 9.274
_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 21 MET QG 149 no 100.0 0.0 0.000 0.021 0.021 4 0 no 0.461 0 0
1 23 LEU QB 192 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 23 LEU QD 125 no 90.0 95.6 0.948 0.992 0.044 5 5 no 0.246 0 0
1 24 VAL QG 24 no 80.0 96.0 0.502 0.523 0.021 18 11 no 0.269 0 0
1 25 LEU QB 124 no 100.0 0.0 0.000 0.001 0.001 5 4 no 0.071 0 0
1 25 LEU QD 2 no 100.0 99.5 1.449 1.457 0.007 29 17 no 0.118 0 0
1 26 VAL QG 17 no 10.0 79.8 0.002 0.003 0.001 20 11 no 0.076 0 0
1 27 LYS QB 148 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 27 LYS QG 184 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 GLY QA 147 no 10.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
1 31 ASP QB 121 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 32 HIS QB 183 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 PRO QB 182 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 20 7 no 0.000 0 0
1 35 GLU QB 67 no 100.0 0.0 0.000 0.001 0.001 9 4 no 0.076 0 0
1 35 GLU QG 181 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LYS QB 162 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 36 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 37 LEU QB 146 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 LEU QD 35 no 50.0 18.3 0.002 0.013 0.011 13 4 no 0.123 0 0
1 38 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.030 0 0
1 38 LYS QG 50 no 80.0 99.9 0.501 0.502 0.001 11 7 no 0.082 0 0
1 39 ILE QG 94 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 40 ARG QD 49 no 100.0 59.9 0.000 0.000 0.000 11 5 no 0.031 0 0
1 43 LYS QB 120 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 45 GLU QB 111 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 45 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 46 ASP QB 83 no 100.0 0.0 0.000 0.020 0.020 8 4 no 0.269 0 0
1 47 LYS QB 122 no 90.0 98.4 0.933 0.948 0.015 5 3 no 0.246 0 0
1 47 LYS QD 180 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LYS QG 145 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 ILE QG 107 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 VAL QG 7 no 100.0 0.0 0.000 0.001 0.001 25 11 no 0.073 0 0
1 50 LEU QB 191 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 50 LEU QD 62 no 20.0 100.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 51 ILE QG 82 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.106 0 0
1 52 GLN QB 161 no 0.0 0.0 0.000 0.000 0.000 3 0 no 0.024 0 0
1 52 GLN QE 71 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.078 0 0
1 52 GLN QG 22 no 100.0 0.0 0.000 0.015 0.015 18 4 no 0.166 0 0
1 53 ASN QB 144 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 GLY QA 152 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 55 VAL QG 3 no 100.0 100.0 1.246 1.246 0.000 27 7 no 0.042 0 0
1 56 PHE QB 91 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 59 LEU QB 190 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 59 LEU QD 21 no 10.0 99.9 0.017 0.017 0.000 18 3 no 0.014 0 0
1 60 GLU QG 41 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.098 0 0
1 61 GLU QB 119 no 20.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 61 GLU QG 143 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 LEU QB 106 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0
1 62 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 15 4 no 0.025 0 0
1 63 GLU QB 179 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 PRO QB 160 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 65 PRO QD 105 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 PRO QG 142 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 67 LYS QD 40 no 100.0 0.0 0.000 0.000 0.000 13 8 no 0.031 0 0
1 67 LYS QG 45 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 69 TYR QB 42 no 100.0 5.6 0.000 0.004 0.004 12 7 no 0.132 0 0
1 71 ILE QG 104 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 LYS QD 39 no 100.0 12.4 0.000 0.000 0.000 13 8 no 0.043 0 0
1 73 ASP QB 118 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 75 PHE QB 28 no 20.0 41.1 0.005 0.013 0.008 16 11 no 0.169 0 0
1 76 LEU QB 159 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 76 LEU QD 5 no 100.0 0.0 0.000 0.008 0.008 27 8 no 0.169 0 0
1 78 ARG QD 81 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.042 0 0
1 79 GLY QA 178 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 TYR QB 189 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 81 SER QB 90 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 82 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.000 0 0
1 83 GLU QB 117 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 84 ASP QB 64 no 10.0 100.0 0.017 0.017 0.000 9 3 no 0.000 0 0
1 85 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.009 0 0
1 86 LYS QB 72 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 86 LYS QG 141 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 VAL QG 26 no 100.0 0.9 0.000 0.000 0.000 16 7 no 0.042 0 0
1 88 PRO QB 103 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 88 PRO QD 80 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.029 0 0
1 88 PRO QG 177 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 LEU QB 151 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 89 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 23 12 no 0.043 0 0
1 94 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 94 GLU QG 140 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 PHE QB 70 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 96 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 97 ASP QB 139 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 LEU QB 158 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 98 LEU QD 16 no 20.0 0.0 0.000 0.087 0.087 20 8 no 0.289 0 0
1 99 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.023 0 0
1 99 LEU QD 15 no 70.0 100.0 0.296 0.296 0.000 20 8 no 0.037 0 0
1 100 GLU QB 93 no 70.0 99.3 0.185 0.186 0.001 7 3 no 0.115 0 0
1 100 GLU QG 79 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.131 0 0
1 101 GLY QA 188 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 102 GLU QB 176 no 70.0 100.0 0.024 0.024 0.000 2 0 no 0.000 0 0
1 103 GLU QB 157 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 105 PHE QB 187 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 106 ILE QG 78 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.091 0 0
2 21 MET QB 175 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 21 MET QG 102 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
2 23 LEU QB 174 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 23 LEU QD 84 no 0.0 0.0 0.000 0.086 0.086 8 8 no 0.289 0 0
2 24 VAL QG 18 no 30.0 92.1 0.156 0.170 0.013 20 12 no 0.160 0 0
2 25 LEU QB 123 no 100.0 0.0 0.000 0.002 0.002 5 4 no 0.091 0 0
2 25 LEU QD 1 no 70.0 96.2 0.186 0.193 0.007 31 19 no 0.131 0 0
2 26 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 21 12 no 0.000 0 0
2 27 LYS QB 138 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.061 0 0
2 27 LYS QG 173 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 29 GLY QA 137 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 31 ASP QB 136 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 32 HIS QB 172 no 90.0 52.0 0.000 0.000 0.000 2 0 no 0.022 0 0
2 33 PRO QB 171 no 20.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
2 34 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.041 0 0
2 35 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
2 35 GLU QG 170 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 36 LYS QB 156 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 36 LYS QG 54 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.138 0 0
2 37 LEU QB 116 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 37 LEU QD 27 no 100.0 0.1 0.000 0.019 0.019 16 8 no 0.157 0 0
2 38 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
2 38 LYS QG 44 no 100.0 0.0 0.000 0.005 0.005 12 8 no 0.109 0 0
2 39 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 40 ARG QD 31 no 0.0 0.0 0.000 0.010 0.010 14 8 no 0.157 0 0
2 43 LYS QB 115 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 45 GLU QB 110 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 45 GLU QG 53 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.096 0 0
2 46 ASP QB 47 no 100.0 0.0 0.000 0.008 0.008 11 4 no 0.160 0 0
2 47 LYS QB 96 no 100.0 0.0 0.000 0.003 0.003 7 4 no 0.079 0 0
2 47 LYS QD 135 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 47 LYS QG 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 48 ILE QG 101 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 49 VAL QG 8 no 0.0 0.0 0.000 0.002 0.002 24 11 no 0.083 0 0
2 50 LEU QB 169 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 50 LEU QD 69 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 51 ILE QG 76 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.084 0 0
2 52 GLN QB 155 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.047 0 0
2 52 GLN QE 100 no 60.0 100.0 0.455 0.455 0.000 6 0 no 0.018 0 0
2 52 GLN QG 19 no 100.0 6.8 0.001 0.009 0.009 19 4 no 0.146 0 0
2 53 ASN QB 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 54 GLY QA 109 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.065 0 0
2 55 VAL QG 6 no 100.0 100.0 1.174 1.174 0.000 26 6 no 0.017 0 0
2 56 PHE QB 88 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
2 59 LEU QB 186 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 59 LEU QD 20 no 20.0 100.0 0.030 0.030 0.000 18 3 no 0.005 0 0
2 60 GLU QG 46 no 30.0 98.2 0.199 0.202 0.004 11 4 no 0.141 0 0
2 61 GLU QB 114 no 10.0 100.0 0.003 0.003 0.000 5 0 no 0.000 0 0
2 61 GLU QG 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 62 LEU QB 154 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 62 LEU QD 30 no 40.0 99.8 0.321 0.322 0.001 14 4 no 0.073 0 0
2 63 GLU QB 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 65 PRO QB 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 65 PRO QD 99 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
2 65 PRO QG 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 67 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 11 8 no 0.000 0 0
2 67 LYS QD 38 no 100.0 0.0 0.000 0.000 0.000 13 8 no 0.000 0 0
2 67 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
2 69 TYR QB 36 no 100.0 0.0 0.000 0.006 0.006 13 7 no 0.092 0 0
2 71 ILE QG 98 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 72 LYS QD 37 no 100.0 0.0 0.000 0.000 0.000 13 8 no 0.033 0 0
2 73 ASP QB 113 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 75 PHE QB 32 no 100.0 0.0 0.000 0.001 0.001 14 10 no 0.048 0 0
2 76 LEU QB 153 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 76 LEU QD 4 no 100.0 0.0 0.000 0.001 0.001 27 8 no 0.048 0 0
2 78 ARG QD 75 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.203 0 0
2 79 GLY QA 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 80 TYR QB 185 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 81 SER QB 87 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
2 82 GLU QG 33 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.005 0 0
2 83 GLU QB 112 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 84 ASP QB 63 no 20.0 100.0 0.033 0.033 0.000 9 3 no 0.000 0 0
2 85 SER QB 52 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
2 86 LYS QB 92 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
2 86 LYS QG 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 87 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 16 7 no 0.029 0 0
2 88 PRO QB 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 88 PRO QD 74 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 88 PRO QG 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 89 LEU QB 150 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 89 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 23 12 no 0.033 0 0
2 94 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
2 94 GLU QG 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 95 PHE QB 85 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
2 96 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
2 97 ASP QB 128 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.015 0 0
2 98 LEU QB 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 98 LEU QD 23 no 60.0 45.3 0.026 0.057 0.031 18 6 no 0.242 0 0
2 99 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 9 7 no 0.000 0 0
2 99 LEU QD 14 no 10.0 99.7 0.033 0.033 0.000 20 8 no 0.023 0 0
2 100 GLU QB 95 no 10.0 83.4 0.022 0.027 0.004 7 4 no 0.099 0 0
2 100 GLU QG 108 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.027 0 0
2 102 GLU QB 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 103 GLU QB 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 105 PHE QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 106 ILE QG 73 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.071 0 0
stop_
save_
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