NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
557633 |
2lp3   |
18231 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lp3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 212
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 3.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 4.935
_Stereo_assign_list.Total_e_high_states 410.077
_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 GLU QB 53 no 100.0 100.0 0.083 0.083 0.000 10 0 no 0.000 0 0
1 3 GLU QG 76 no 100.0 99.7 1.826 1.832 0.005 8 0 no 0.110 0 0
1 4 LEU QB 34 no 100.0 100.0 1.359 1.359 0.000 13 5 no 0.000 0 0
1 4 LEU QD 204 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLU QB 164 no 100.0 100.0 0.052 0.052 0.000 3 1 no 0.000 0 0
1 5 GLU QG 203 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 MET QB 145 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 MET QG 75 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.032 0 0
1 12 ILE QG 202 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ASN QB 32 no 100.0 100.0 1.482 1.482 0.000 13 1 no 0.005 0 0
1 13 ASN QD 149 no 95.0 99.6 0.043 0.043 0.000 4 1 no 0.021 0 0
1 14 VAL QG 36 no 100.0 0.0 0.000 0.003 0.003 12 0 no 0.106 0 0
1 15 PHE QB 201 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 PHE QD 98 no 95.0 93.9 7.057 7.514 0.457 7 3 yes 2.691 1 4
1 16 HIS QB 200 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 HIS QB 22 no 95.0 100.0 1.218 1.218 0.000 15 6 no 0.015 0 0
1 19 SER QB 122 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.025 0 0
1 20 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.020 0 0
1 22 GLU QG 128 no 45.0 100.0 0.055 0.055 0.000 5 0 no 0.000 0 0
1 23 GLY QA 199 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LYS QB 28 no 100.0 99.9 0.497 0.498 0.000 14 8 no 0.062 0 0
1 25 LYS QD 210 no 100.0 0.0 0.000 0.120 0.120 2 2 no 0.000 0 0
1 25 LYS QE 159 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 25 LYS QG 88 no 0.0 0.0 0.000 0.625 0.625 8 6 yes 2.745 2 2
1 26 TYR QB 198 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 TYR QD 92 no 95.0 98.3 11.156 11.352 0.196 7 2 yes 1.266 2 3
1 26 TYR QE 131 no 95.0 95.6 20.533 21.471 0.937 5 2 yes 2.478 3 3
1 27 LYS QE 80 no 85.0 99.9 1.406 1.407 0.001 8 2 no 0.046 0 0
1 28 LEU QB 197 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LEU QD 4 no 100.0 0.0 0.000 0.038 0.038 24 12 no 0.816 0 1
1 29 SER QB 157 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 31 LYS QB 86 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 31 LYS QD 97 no 100.0 99.9 2.329 2.331 0.002 7 3 no 0.041 0 0
1 31 LYS QE 124 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 31 LYS QG 52 no 100.0 0.0 0.000 0.000 0.000 11 7 no 0.000 0 0
1 32 GLU QB 18 no 100.0 100.0 2.992 2.993 0.001 16 4 no 0.057 0 0
1 33 LEU QB 63 no 80.0 100.0 0.312 0.312 0.000 10 5 no 0.010 0 0
1 33 LEU QD 156 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 34 LYS QB 48 no 100.0 100.0 3.418 3.418 0.000 11 4 no 0.026 0 0
1 34 LYS QD 8 no 100.0 99.9 4.618 4.622 0.004 20 13 no 0.072 0 0
1 34 LYS QE 196 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LYS QG 85 no 100.0 100.0 0.021 0.021 0.000 8 4 no 0.000 0 0
1 35 GLU QG 24 no 100.0 99.9 5.920 5.923 0.003 15 11 no 0.072 0 0
1 36 LEU QB 10 no 100.0 100.0 1.129 1.129 0.000 19 7 no 0.008 0 0
1 36 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 18 10 no 0.031 0 0
1 37 LEU QB 121 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 37 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.024 0 0
1 38 GLN QB 42 no 100.0 100.0 1.188 1.188 0.000 12 2 no 0.007 0 0
1 38 GLN QG 41 no 100.0 98.9 0.143 0.145 0.002 12 2 no 0.046 0 0
1 40 GLU QB 155 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 40 GLU QG 209 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 41 LEU QB 110 no 100.0 100.0 2.234 2.235 0.000 6 2 no 0.094 0 0
1 41 LEU QD 79 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.020 0 0
1 43 GLY QA 195 no 100.0 99.9 0.942 0.943 0.001 2 0 no 0.100 0 0
1 44 PHE QD 127 no 50.0 90.9 0.009 0.010 0.001 5 0 no 0.094 0 0
1 45 LEU QB 144 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 LEU QD 109 no 0.0 0.0 0.000 0.000 0.000 6 2 no 0.019 0 0
1 48 GLN QB 208 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.030 0 0
1 49 LYS QB 148 no 25.0 100.0 0.039 0.039 0.000 4 1 no 0.012 0 0
1 49 LYS QD 163 no 25.0 92.4 0.024 0.026 0.002 3 1 no 0.105 0 0
1 49 LYS QG 108 no 70.0 100.0 1.299 1.300 0.000 6 2 no 0.030 0 0
1 50 ASP QB 143 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.063 0 0
1 51 VAL QG 142 no 100.0 100.0 1.316 1.317 0.001 4 0 no 0.055 0 0
1 52 ASP QB 194 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 14 10 no 0.012 0 0
1 55 ASP QB 193 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 LYS QB 40 no 100.0 99.9 3.922 3.928 0.006 12 2 no 0.085 0 0
1 56 LYS QD 114 no 15.0 99.1 0.156 0.157 0.001 6 3 no 0.100 0 0
1 56 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 57 VAL QG 192 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 MET QB 191 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 MET QG 6 no 100.0 100.0 4.097 4.099 0.002 20 0 no 0.057 0 0
1 59 LYS QB 190 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LEU QB 46 no 95.0 100.0 1.333 1.334 0.001 12 6 no 0.103 0 0
1 61 LEU QD 12 no 95.0 99.4 0.532 0.535 0.003 18 6 no 0.242 0 0
1 62 ASP QB 102 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 63 GLU QB 141 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 63 GLU QG 140 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.076 0 0
1 64 ASN QB 189 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ASP QB 188 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 GLY QA 107 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.029 0 0
1 68 GLU QB 59 no 100.0 100.0 0.785 0.785 0.000 10 3 no 0.023 0 0
1 68 GLU QG 68 no 100.0 100.0 1.395 1.396 0.000 9 1 no 0.030 0 0
1 69 VAL QG 2 no 100.0 100.0 9.421 9.422 0.001 30 6 no 0.103 0 0
1 71 PHE QB 113 no 100.0 100.0 0.433 0.433 0.000 6 3 no 0.009 0 0
1 71 PHE QD 50 no 100.0 99.9 38.004 38.042 0.038 11 5 no 0.871 0 1
1 71 PHE QE 20 no 100.0 100.0 41.965 41.966 0.001 16 6 no 0.062 0 0
1 72 GLN QG 120 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 74 TYR QB 154 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.013 0 0
1 74 TYR QD 96 no 100.0 100.0 9.027 9.027 0.000 7 3 no 0.034 0 0
1 74 TYR QE 91 no 100.0 100.0 15.058 15.058 0.000 7 2 no 0.014 0 0
1 75 VAL QG 57 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 76 VAL QG 74 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.037 0 0
1 77 LEU QB 119 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 77 LEU QD 84 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 78 VAL QG 56 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.058 0 0
1 81 LEU QB 16 no 90.0 100.0 0.952 0.952 0.000 17 8 no 0.029 0 0
1 81 LEU QD 61 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.006 0 0
1 83 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.004 0 0
1 87 ASN QB 139 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 88 PHE QE 212 no 80.0 96.5 0.254 0.263 0.009 1 0 no 0.416 0 0
1 89 PHE QB 101 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.042 0 0
1 89 PHE QD 187 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 TRP QB 161 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 91 GLU QG 186 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 SER QB 185 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 3 GLU QB 66 no 100.0 100.0 0.083 0.083 0.000 9 0 no 0.000 0 0
2 3 GLU QG 73 no 100.0 99.7 1.825 1.830 0.005 8 0 no 0.109 0 0
2 4 LEU QB 33 no 100.0 100.0 1.355 1.355 0.000 13 5 no 0.000 0 0
2 4 LEU QD 184 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 5 GLU QB 129 no 100.0 100.0 1.125 1.125 0.000 5 1 no 0.025 0 0
2 5 GLU QG 183 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 8 MET QB 138 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 8 MET QG 72 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.032 0 0
2 12 ILE QG 182 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 13 ASN QB 31 no 100.0 100.0 1.482 1.482 0.000 13 1 no 0.006 0 0
2 13 ASN QD 147 no 95.0 99.6 0.043 0.043 0.000 4 1 no 0.022 0 0
2 14 VAL QG 35 no 100.0 0.0 0.000 0.003 0.003 12 0 no 0.106 0 0
2 15 PHE QB 181 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 15 PHE QD 95 no 95.0 93.9 7.055 7.513 0.458 7 3 yes 2.693 1 4
2 16 HIS QB 180 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 18 HIS QB 21 no 95.0 100.0 1.217 1.217 0.000 15 6 no 0.014 0 0
2 19 SER QB 118 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.026 0 0
2 20 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.019 0 0
2 22 GLU QG 126 no 45.0 100.0 0.055 0.055 0.000 5 0 no 0.000 0 0
2 23 GLY QA 179 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 25 LYS QB 27 no 100.0 99.9 0.497 0.498 0.000 14 8 no 0.063 0 0
2 25 LYS QD 207 no 100.0 0.0 0.000 0.120 0.120 2 2 no 0.000 0 0
2 25 LYS QE 158 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 25 LYS QG 87 no 0.0 0.0 0.000 0.625 0.625 8 6 yes 2.744 2 2
2 26 TYR QB 178 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 26 TYR QD 90 no 95.0 98.3 11.158 11.354 0.196 7 2 yes 1.266 2 3
2 26 TYR QE 130 no 95.0 95.6 20.534 21.471 0.937 5 2 yes 2.478 3 3
2 27 LYS QE 78 no 85.0 99.9 1.405 1.406 0.001 8 2 no 0.047 0 0
2 28 LEU QB 177 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 28 LEU QD 3 no 100.0 0.0 0.000 0.038 0.038 24 12 no 0.817 0 1
2 29 SER QB 153 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 31 LYS QB 83 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 31 LYS QD 94 no 100.0 99.9 2.329 2.331 0.002 7 3 no 0.041 0 0
2 31 LYS QE 123 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
2 31 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 11 7 no 0.000 0 0
2 32 GLU QB 17 no 100.0 100.0 2.992 2.993 0.001 16 4 no 0.057 0 0
2 33 LEU QB 62 no 80.0 100.0 0.312 0.312 0.000 10 5 no 0.010 0 0
2 33 LEU QD 152 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 34 LYS QB 47 no 100.0 100.0 3.418 3.419 0.000 11 4 no 0.026 0 0
2 34 LYS QD 7 no 100.0 99.9 4.619 4.623 0.004 20 13 no 0.070 0 0
2 34 LYS QE 176 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 34 LYS QG 82 no 100.0 100.0 0.021 0.021 0.000 8 4 no 0.000 0 0
2 35 GLU QG 23 no 100.0 99.9 5.919 5.922 0.003 15 11 no 0.070 0 0
2 36 LEU QB 9 no 100.0 100.0 1.130 1.130 0.000 19 7 no 0.008 0 0
2 36 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 18 10 no 0.032 0 0
2 37 LEU QB 117 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 37 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.024 0 0
2 38 GLN QB 39 no 100.0 100.0 1.188 1.188 0.000 12 2 no 0.006 0 0
2 38 GLN QG 38 no 100.0 99.0 0.143 0.145 0.002 12 2 no 0.047 0 0
2 40 GLU QB 151 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 40 GLU QG 206 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 41 LEU QB 106 no 100.0 100.0 2.234 2.234 0.000 6 2 no 0.093 0 0
2 41 LEU QD 77 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.020 0 0
2 43 GLY QA 175 no 100.0 99.9 0.943 0.943 0.001 2 0 no 0.101 0 0
2 44 PHE QD 125 no 50.0 90.8 0.009 0.010 0.001 5 0 no 0.094 0 0
2 45 LEU QB 137 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 45 LEU QD 105 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.020 0 0
2 48 GLN QB 205 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.031 0 0
2 49 LYS QB 146 no 25.0 100.0 0.039 0.039 0.000 4 1 no 0.012 0 0
2 49 LYS QD 162 no 25.0 92.4 0.024 0.026 0.002 3 1 no 0.105 0 0
2 49 LYS QG 104 no 70.0 100.0 1.300 1.300 0.000 6 2 no 0.031 0 0
2 50 ASP QB 136 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.063 0 0
2 51 VAL QG 135 no 100.0 100.0 1.316 1.316 0.001 4 0 no 0.055 0 0
2 52 ASP QB 174 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 54 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 14 10 no 0.012 0 0
2 55 ASP QB 173 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 56 LYS QB 37 no 100.0 99.9 3.922 3.928 0.006 12 2 no 0.085 0 0
2 56 LYS QD 112 no 15.0 99.1 0.156 0.157 0.001 6 3 no 0.100 0 0
2 56 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
2 57 VAL QG 172 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 58 MET QB 171 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 58 MET QG 5 no 100.0 100.0 4.097 4.099 0.002 20 0 no 0.056 0 0
2 59 LYS QB 170 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 61 LEU QB 45 no 95.0 100.0 1.333 1.334 0.001 12 6 no 0.102 0 0
2 61 LEU QD 11 no 95.0 99.4 0.533 0.536 0.003 18 6 no 0.243 0 0
2 62 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
2 63 GLU QB 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
2 63 GLU QG 133 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.076 0 0
2 64 ASN QB 169 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 66 ASP QB 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 67 GLY QA 103 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.029 0 0
2 68 GLU QB 58 no 100.0 100.0 0.785 0.785 0.000 10 3 no 0.022 0 0
2 68 GLU QG 67 no 100.0 100.0 1.395 1.395 0.000 9 1 no 0.030 0 0
2 69 VAL QG 1 no 100.0 100.0 9.421 9.422 0.001 30 6 no 0.102 0 0
2 71 PHE QB 111 no 100.0 100.0 0.432 0.432 0.000 6 3 no 0.010 0 0
2 71 PHE QD 49 no 100.0 99.9 38.006 38.044 0.038 11 5 no 0.872 0 1
2 71 PHE QE 19 no 100.0 100.0 41.965 41.966 0.001 16 6 no 0.062 0 0
2 72 GLN QG 116 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 74 TYR QB 150 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.014 0 0
2 74 TYR QD 93 no 100.0 100.0 9.026 9.027 0.000 7 3 no 0.034 0 0
2 74 TYR QE 89 no 100.0 100.0 15.055 15.055 0.000 7 2 no 0.014 0 0
2 75 VAL QG 55 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
2 76 VAL QG 71 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.036 0 0
2 77 LEU QB 115 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 77 LEU QD 81 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.001 0 0
2 78 VAL QG 54 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.058 0 0
2 81 LEU QB 15 no 90.0 100.0 0.952 0.952 0.000 17 8 no 0.029 0 0
2 81 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.006 0 0
2 83 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.004 0 0
2 87 ASN QB 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
2 88 PHE QE 211 no 80.0 96.5 0.254 0.263 0.009 1 0 no 0.417 0 0
2 89 PHE QB 99 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.041 0 0
2 89 PHE QD 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 90 TRP QB 160 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 91 GLU QG 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 93 SER QB 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
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