NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
528854 |
2lnu   |
18180 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lnu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 252
_Stereo_assign_list.Swap_count 12
_Stereo_assign_list.Swap_percentage 4.8
_Stereo_assign_list.Deassign_count 31
_Stereo_assign_list.Deassign_percentage 12.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 149.626
_Stereo_assign_list.Total_e_high_states 1136.420
_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 ASP QB 245 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 GLU QB 134 no 15.0 96.4 0.024 0.025 0.001 7 0 no 0.133 0 0
1 3 GLU QG 244 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 4 ASP QB 201 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 GLU QB 163 no 100.0 99.9 0.687 0.688 0.001 5 0 no 0.106 0 0
1 7 ASP QB 101 no 90.0 90.2 0.106 0.118 0.012 9 0 no 0.217 0 0
1 8 TRP QB 243 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 GLU QB 242 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 9 GLU QG 241 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLN QB 136 no 100.0 99.9 1.406 1.406 0.001 7 2 no 0.092 0 0
1 11 GLN QG 51 no 100.0 99.9 4.047 4.052 0.004 16 4 no 0.176 0 0
1 12 LEU QB 97 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.041 0 0
1 12 LEU QD 11 no 100.0 100.0 9.983 9.985 0.002 37 15 no 0.128 0 0
1 13 GLN QB 210 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.005 0 0
1 13 GLN QE 109 no 100.0 100.0 0.231 0.231 0.000 9 4 no 0.013 0 0
1 13 GLN QG 148 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.091 0 0
1 15 ASN QB 96 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 15 ASN QD 44 no 55.0 96.9 0.130 0.134 0.004 17 7 no 0.176 0 0
1 16 ARG QG 200 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 ASP QB 147 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.043 0 0
1 18 GLU QB 122 no 20.0 100.0 0.002 0.002 0.000 8 2 no 0.000 0 0
1 18 GLU QG 121 no 100.0 100.0 0.698 0.698 0.000 8 2 no 0.034 0 0
1 19 LYS QB 199 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 LYS QD 240 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LYS QE 249 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.024 0 0
1 20 ASP QB 198 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 ARG QB 133 no 15.0 100.0 0.001 0.001 0.000 7 0 no 0.000 0 0
1 21 ARG QD 239 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 ARG QG 91 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.053 0 0
1 22 PHE QB 80 no 100.0 0.0 0.000 0.000 0.000 12 5 no 0.000 0 0
1 22 PHE QD 67 no 65.0 36.5 10.159 27.862 17.702 14 7 yes 2.125 39 42
1 22 PHE QE 127 no 65.0 25.2 1.785 7.076 5.291 8 4 yes 4.039 21 24
1 23 PHE QD 63 yes 100.0 94.6 44.876 47.429 2.553 14 5 yes 2.159 13 13
1 23 PHE QE 139 yes 100.0 92.3 25.529 27.664 2.135 7 5 no 0.000 0 0
1 24 SER QB 197 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 GLU QG 53 no 100.0 99.6 0.781 0.784 0.003 15 0 no 0.175 0 0
1 26 HIS QB 57 no 60.0 40.3 0.534 1.327 0.793 15 6 yes 1.843 11 13
1 27 ARG QB 238 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ARG QD 248 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 27 ARG QG 196 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 28 GLN QB 247 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 28 GLN QE 88 no 80.0 99.8 1.069 1.071 0.002 11 4 no 0.167 0 0
1 28 GLN QG 195 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 SER QB 237 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 PRO QB 68 no 80.0 24.4 1.406 5.772 4.366 14 9 yes 2.658 31 41
1 30 PRO QD 236 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ILE QG 235 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 32 PRO QD 146 no 60.0 100.0 0.194 0.194 0.000 6 0 no 0.022 0 0
1 33 PRO QB 234 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 PRO QD 214 no 95.0 100.0 0.019 0.019 0.000 3 0 no 0.000 0 0
1 33 PRO QG 213 no 100.0 99.6 1.203 1.208 0.005 3 0 no 0.150 0 0
1 34 GLU QB 194 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 GLU QG 193 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 GLU QG 192 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 ARG QB 117 no 90.0 100.0 0.071 0.071 0.000 8 0 no 0.000 0 0
1 36 ARG QD 233 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ARG QG 84 no 75.0 100.0 0.122 0.122 0.000 11 1 no 0.000 0 0
1 37 ASP QB 105 no 100.0 68.5 2.534 3.698 1.164 9 2 yes 1.981 9 10
1 38 ASP QB 191 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 PHE QB 190 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 39 PHE QD 135 no 50.0 21.0 0.677 3.229 2.552 7 1 yes 1.876 13 35
1 42 LEU QD 36 no 95.0 87.9 2.724 3.101 0.377 19 8 no 0.117 0 0
1 43 SER QB 189 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 PHE QB 188 no 100.0 99.9 1.049 1.050 0.001 4 0 no 0.128 0 0
1 45 PHE QD 232 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 PHE QE 252 no 55.0 98.6 0.173 0.176 0.002 1 0 no 0.219 0 0
1 46 ASP QB 208 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 47 PRO QB 207 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.028 0 0
1 47 PRO QD 126 no 30.0 100.0 0.054 0.054 0.000 8 4 no 0.007 0 0
1 48 ASP QB 231 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 PRO QB 212 no 95.0 99.9 1.321 1.322 0.001 3 0 no 0.078 0 0
1 49 PRO QD 187 no 80.0 96.0 0.034 0.036 0.001 4 0 no 0.149 0 0
1 50 ASP QB 230 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 TYR QB 137 no 65.0 99.6 0.221 0.222 0.001 7 3 no 0.000 0 0
1 51 TYR QD 111 yes 85.0 84.8 8.969 10.574 1.605 9 5 yes 2.349 9 9
1 51 TYR QE 77 yes 85.0 89.7 12.760 14.218 1.458 13 8 yes 2.178 8 11
1 52 ARG QB 161 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 52 ARG QD 75 no 45.0 97.4 0.121 0.125 0.003 13 5 no 0.186 0 0
1 52 ARG QG 246 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 53 VAL QG 1 no 100.0 72.2 32.902 45.566 12.663 52 28 yes 2.015 5 6
1 54 GLU QB 83 no 100.0 99.7 0.340 0.341 0.001 11 1 no 0.128 0 0
1 54 GLU QG 95 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 57 VAL QG 4 no 100.0 100.0 22.465 22.467 0.001 46 10 no 0.124 0 0
1 59 VAL QG 20 no 100.0 100.0 16.114 16.114 0.000 30 4 no 0.024 0 0
1 60 HIS QB 85 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.000 0 0
1 61 GLU QB 186 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 GLU QG 145 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 PRO QB 74 no 30.0 91.1 0.011 0.012 0.001 13 5 no 0.103 0 0
1 63 PRO QD 116 no 95.0 100.0 0.062 0.062 0.000 8 0 no 0.000 0 0
1 63 PRO QG 110 no 95.0 100.0 0.062 0.062 0.000 9 5 no 0.000 0 0
1 64 GLU QB 87 no 100.0 100.0 0.134 0.134 0.000 11 4 no 0.000 0 0
1 64 GLU QG 92 no 100.0 100.0 0.329 0.329 0.000 10 3 no 0.010 0 0
1 65 SER QB 160 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.121 0 0
1 66 VAL QG 15 no 100.0 95.0 20.768 21.862 1.094 33 16 yes 1.776 8 8
1 67 ASP QB 185 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 LEU QB 159 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 68 LEU QD 9 no 100.0 97.5 7.209 7.390 0.181 42 24 no 0.807 0 5
1 69 GLU QB 144 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 SER QB 229 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 ASP QB 184 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 ASP QB 183 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 ARG QB 72 no 100.0 100.0 0.352 0.352 0.000 13 3 no 0.006 0 0
1 74 ARG QD 206 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.162 0 0
1 74 ARG QG 228 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.210 0 0
1 76 VAL QG 13 no 100.0 83.5 35.632 42.650 7.018 33 10 no 0.070 0 0
1 77 ARG QB 102 no 100.0 100.0 0.343 0.343 0.000 9 1 no 0.004 0 0
1 77 ARG QD 73 no 100.0 100.0 0.327 0.327 0.000 13 4 no 0.004 0 0
1 77 ARG QG 78 no 70.0 100.0 0.131 0.131 0.000 12 1 no 0.000 0 0
1 78 TYR QB 37 no 95.0 96.3 0.093 0.097 0.004 19 11 no 0.000 0 0
1 78 TYR QD 26 yes 100.0 100.0 40.750 40.755 0.005 22 7 no 0.161 0 0
1 78 TYR QE 46 yes 100.0 100.0 28.381 28.394 0.013 17 9 no 0.276 0 0
1 79 LEU QB 82 no 95.0 99.6 0.272 0.273 0.001 12 8 no 0.103 0 0
1 79 LEU QD 16 no 100.0 100.0 28.084 28.089 0.005 31 10 no 0.121 0 0
1 80 HIS QB 90 no 75.0 44.2 3.818 8.631 4.814 11 7 yes 1.395 1 6
1 81 VAL QG 5 no 100.0 99.9 9.865 9.870 0.005 43 17 no 0.212 0 0
1 84 LEU QB 66 no 100.0 100.0 0.190 0.190 0.000 14 7 no 0.000 0 0
1 84 LEU QD 17 no 100.0 100.0 12.186 12.189 0.002 31 12 no 0.203 0 0
1 85 SER QB 143 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 PHE QB 56 no 100.0 100.0 0.563 0.563 0.000 15 6 no 0.000 0 0
1 86 PHE QD 21 no 100.0 99.3 59.645 60.069 0.425 29 16 no 0.045 0 0
1 86 PHE QE 22 no 100.0 99.3 36.607 36.881 0.274 26 16 no 0.070 0 0
1 87 ASP QB 182 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 LEU QB 30 no 95.0 99.9 0.215 0.215 0.000 22 17 no 0.044 0 0
1 88 LEU QD 10 no 100.0 24.8 4.835 19.509 14.673 40 23 yes 2.384 3 5
1 89 ASP QB 33 no 100.0 99.6 1.461 1.466 0.005 19 4 no 0.176 0 0
1 90 GLY QA 205 no 5.0 100.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 91 GLU QB 94 no 100.0 99.9 0.368 0.368 0.001 10 4 no 0.078 0 0
1 91 GLU QG 59 no 100.0 99.8 0.547 0.548 0.001 15 7 no 0.085 0 0
1 92 SER QB 120 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 93 ARG QB 89 no 40.0 67.0 0.007 0.010 0.003 11 5 no 0.110 0 0
1 93 ARG QD 45 no 95.0 99.9 0.308 0.308 0.000 17 9 no 0.056 0 0
1 93 ARG QG 31 no 100.0 100.0 0.690 0.690 0.000 21 7 no 0.044 0 0
1 94 ASP QB 181 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 LEU QB 49 no 100.0 100.0 1.663 1.663 0.000 17 11 no 0.000 0 0
1 95 LEU QD 8 no 100.0 95.5 21.804 22.828 1.024 42 22 no 0.133 0 0
1 96 HIS QB 180 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 PHE QB 112 no 100.0 98.3 0.788 0.801 0.014 9 6 no 0.202 0 0
1 98 PHE QD 28 no 60.0 40.0 7.265 18.173 10.908 22 11 yes 2.569 51 72
1 98 PHE QE 129 no 60.0 46.6 4.073 8.734 4.661 8 6 yes 2.947 16 35
1 99 ARG QB 43 no 80.0 99.8 0.713 0.714 0.001 17 4 no 0.084 0 0
1 99 ARG QD 158 no 100.0 0.0 0.000 0.016 0.016 6 4 no 0.212 0 0
1 99 ARG QG 157 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.098 0 0
1 100 GLN QB 41 no 100.0 100.0 2.981 2.981 0.000 18 7 no 0.000 0 0
1 100 GLN QE 48 no 100.0 99.7 0.733 0.735 0.002 17 11 no 0.101 0 0
1 100 GLN QG 65 no 100.0 99.8 0.726 0.728 0.001 14 7 no 0.122 0 0
1 103 ASP QB 152 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 104 GLU QB 179 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 GLU QG 178 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.077 0 0
1 105 SER QB 227 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 ARG QB 108 no 100.0 100.0 0.088 0.088 0.000 9 3 no 0.000 0 0
1 106 ARG QD 98 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 106 ARG QG 115 no 50.0 97.0 0.002 0.002 0.000 8 0 no 0.038 0 0
1 108 LEU QB 32 no 100.0 99.8 0.639 0.640 0.001 20 13 no 0.076 0 0
1 108 LEU QD 18 no 100.0 100.0 13.069 13.071 0.001 31 15 no 0.128 0 0
1 109 PHE QB 107 no 10.0 100.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 109 PHE QD 47 no 100.0 97.1 46.835 48.223 1.388 17 11 no 0.137 0 0
1 109 PHE QE 130 no 100.0 93.2 32.924 35.309 2.386 8 7 no 0.183 0 0
1 110 VAL QG 12 no 100.0 100.0 7.868 7.872 0.003 36 16 no 0.132 0 0
1 111 PRO QD 113 no 50.0 35.7 0.729 2.044 1.315 9 7 yes 1.999 7 10
1 112 PHE QB 204 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 112 PHE QD 29 no 90.0 90.1 23.831 26.436 2.606 22 12 yes 3.118 11 22
1 112 PHE QE 128 no 90.0 87.0 12.831 14.742 1.911 8 5 yes 2.853 7 8
1 113 ARG QB 226 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 ARG QD 225 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 ARG QG 177 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 114 ASP QB 93 no 100.0 99.4 1.654 1.664 0.010 10 4 no 0.061 0 0
1 115 LYS QB 42 no 95.0 99.7 0.321 0.322 0.001 17 2 no 0.127 0 0
1 115 LYS QD 176 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 115 LYS QE 125 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.193 0 0
1 115 LYS QG 38 no 80.0 99.1 0.072 0.072 0.001 18 2 no 0.113 0 0
1 118 GLY QA 224 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 GLN QB 50 no 100.0 99.6 0.552 0.554 0.002 16 3 no 0.109 0 0
1 119 GLN QE 203 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 119 GLN QG 71 no 100.0 100.0 0.134 0.134 0.000 13 3 no 0.025 0 0
1 120 GLN QB 223 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 GLN QE 151 no 0.0 0.0 0.000 0.002 0.002 6 2 no 0.139 0 0
1 120 GLN QG 142 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 123 ASP QB 141 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 127 TYR QD 175 yes 85.0 82.3 6.558 7.968 1.411 4 0 yes 3.316 3 6
1 127 TYR QE 251 yes 85.0 84.8 4.330 5.109 0.778 1 0 yes 2.958 3 3
1 128 MET QB 62 no 100.0 89.5 2.247 2.511 0.264 14 4 no 0.326 0 0
1 128 MET QG 35 no 100.0 74.0 3.187 4.305 1.118 19 8 yes 2.913 3 4
1 129 GLU QB 40 no 95.0 79.8 0.510 0.639 0.129 18 7 yes 1.135 2 2
1 129 GLU QG 61 no 100.0 0.0 0.000 0.002 0.002 14 4 no 0.137 0 0
1 130 LEU QB 64 no 95.0 99.4 1.356 1.364 0.008 14 7 no 0.223 0 0
1 130 LEU QD 6 no 100.0 99.9 18.193 18.204 0.010 43 18 no 0.207 0 0
1 131 GLU QB 155 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 131 GLU QG 79 no 100.0 99.5 0.270 0.271 0.001 12 3 no 0.126 0 0
1 132 PRO QB 55 no 100.0 99.7 2.096 2.103 0.007 15 6 no 0.215 0 0
1 132 PRO QD 23 no 100.0 99.9 0.744 0.745 0.001 25 13 no 0.070 0 0
1 132 PRO QG 54 no 100.0 99.7 0.826 0.829 0.003 15 6 no 0.128 0 0
1 133 ASP QB 132 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 134 ARG QB 124 no 100.0 100.0 0.410 0.410 0.000 8 3 no 0.000 0 0
1 134 ARG QD 81 no 95.0 99.0 1.345 1.359 0.013 12 6 no 0.215 0 0
1 134 ARG QG 86 no 65.0 94.7 0.132 0.140 0.007 11 4 no 0.208 0 0
1 135 ASP QB 140 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 136 LEU QB 100 no 10.0 32.3 0.000 0.000 0.000 10 7 no 0.032 0 0
1 136 LEU QD 19 no 100.0 100.0 11.523 11.527 0.005 31 18 no 0.156 0 0
1 137 SER QB 174 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 138 ASP QB 114 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.059 0 0
1 139 GLY QA 173 no 45.0 100.0 0.026 0.026 0.000 4 0 no 0.000 0 0
1 140 ASP QB 27 no 95.0 99.1 0.283 0.286 0.003 22 9 no 0.124 0 0
1 141 GLU QB 118 no 80.0 100.0 0.021 0.021 0.000 8 1 no 0.000 0 0
1 141 GLU QG 60 no 100.0 99.2 0.140 0.141 0.001 14 1 no 0.144 0 0
1 142 ILE QG 34 no 100.0 99.8 0.598 0.600 0.001 19 8 no 0.083 0 0
1 144 LEU QB 58 no 100.0 100.0 0.218 0.218 0.000 15 7 no 0.000 0 0
1 144 LEU QD 3 no 100.0 82.7 15.423 18.657 3.234 49 30 no 0.161 0 0
1 145 ASP QB 202 no 100.0 0.0 0.000 0.021 0.021 4 2 no 0.347 0 0
1 146 PHE QB 154 no 95.0 99.1 0.587 0.592 0.006 6 3 no 0.136 0 0
1 146 PHE QD 25 yes 100.0 94.1 75.446 80.216 4.769 24 16 yes 2.261 7 8
1 146 PHE QE 24 yes 100.0 91.8 48.855 53.192 4.337 25 20 yes 2.493 4 4
1 147 ASN QB 153 no 75.0 100.0 0.689 0.689 0.000 6 3 no 0.045 0 0
1 148 LEU QB 209 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.086 0 0
1 148 LEU QD 14 no 100.0 99.6 8.540 8.577 0.037 33 14 no 0.347 0 0
1 150 TYR QD 119 no 95.0 97.4 2.484 2.550 0.066 8 2 no 0.147 0 0
1 150 TYR QE 150 no 95.0 96.9 22.408 23.136 0.728 6 2 yes 3.276 2 2
1 152 PRO QB 222 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 152 PRO QD 250 no 60.0 99.5 0.270 0.271 0.001 1 0 no 0.152 0 0
1 152 PRO QG 172 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 153 PHE QB 162 no 15.0 100.0 0.036 0.036 0.000 6 5 no 0.000 0 0
1 153 PHE QD 76 no 70.0 51.5 5.957 11.564 5.606 13 6 yes 2.958 38 57
1 153 PHE QE 138 no 70.0 18.3 1.517 8.285 6.768 7 4 yes 1.500 5 15
1 156 TYR QB 171 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 156 TYR QD 131 no 65.0 63.9 2.145 3.356 1.211 7 0 yes 2.013 10 13
1 156 TYR QE 221 no 60.0 83.2 0.313 0.376 0.063 2 0 no 0.742 0 2
1 157 SER QB 156 no 95.0 0.0 0.000 2.331 2.331 6 4 no 0.000 0 0
1 158 ASP QB 170 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 160 PHE QB 169 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 160 PHE QD 39 yes 85.0 84.1 17.467 20.782 3.315 18 7 yes 2.881 14 25
1 160 PHE QE 99 yes 85.0 76.2 10.139 13.299 3.160 10 7 yes 2.661 12 12
1 161 SER QB 220 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 163 PRO QD 219 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 163 PRO QG 106 no 65.0 98.6 0.203 0.206 0.003 9 3 no 0.183 0 0
1 165 PRO QD 218 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 165 PRO QG 217 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 166 PRO QB 216 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 166 PRO QG 211 no 95.0 99.9 0.621 0.622 0.001 3 0 no 0.101 0 0
1 167 GLU QB 104 no 100.0 100.0 2.541 2.542 0.001 9 2 no 0.084 0 0
1 167 GLU QG 69 no 100.0 100.0 0.629 0.629 0.000 13 2 no 0.000 0 0
1 168 SER QB 168 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 169 ASN QB 103 no 95.0 100.0 0.406 0.406 0.000 9 2 no 0.000 0 0
1 169 ASN QD 149 no 50.0 87.7 0.063 0.072 0.009 6 1 no 0.301 0 0
1 170 TRP QB 167 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 171 LEU QB 52 no 20.0 15.0 0.110 0.729 0.620 16 7 no 0.016 0 0
1 171 LEU QD 2 no 100.0 100.0 10.741 10.745 0.004 50 29 no 0.160 0 0
1 172 GLU QB 166 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 175 VAL QG 7 no 100.0 90.1 18.770 20.828 2.058 42 20 yes 1.382 2 4
1 180 ARG QB 215 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 182 ASP QB 165 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 183 LEU QB 123 no 100.0 99.8 0.138 0.138 0.000 8 3 no 0.074 0 0
1 183 LEU QD 70 no 100.0 99.3 1.221 1.230 0.009 13 3 no 0.206 0 0
1 184 GLU QG 164 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
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