NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
397601 |
1sy9   |
5480 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1sy9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 239
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.4
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 1.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 6.555
_Stereo_assign_list.Total_e_high_states 171.483
_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 201 no 20.0 100.0 0.003 0.003 0.000 3 0 no 0.000 0 0
1 3 GLN QB 97 no 90.0 98.3 0.584 0.595 0.010 8 1 no 0.267 0 0
1 3 GLN QE 200 no 100.0 99.5 3.186 3.204 0.017 3 0 no 0.327 0 0
1 3 GLN QG 220 no 20.0 58.4 0.016 0.027 0.011 2 0 no 0.437 0 0
1 4 LEU QB 50 no 100.0 92.3 0.235 0.255 0.020 11 4 no 0.312 0 0
1 4 LEU QD 41 no 100.0 100.0 0.000 0.000 0.000 12 5 no 0.031 0 0
1 6 GLU QB 158 no 100.0 100.0 0.112 0.112 0.000 5 0 no 0.000 0 0
1 6 GLU QG 199 no 15.0 100.0 0.005 0.005 0.000 3 0 no 0.000 0 0
1 7 GLU QG 219 no 55.0 92.5 0.554 0.599 0.045 2 0 no 0.358 0 0
1 8 GLN QB 59 no 100.0 99.2 0.350 0.353 0.003 10 3 no 0.168 0 0
1 8 GLN QE 91 no 100.0 99.9 2.101 2.104 0.003 9 7 no 0.168 0 0
1 8 GLN QG 167 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 9 ILE QG 73 no 65.0 96.6 0.831 0.860 0.030 9 0 no 0.258 0 0
1 11 GLU QB 133 no 15.0 25.8 0.033 0.126 0.094 6 0 no 0.370 0 0
1 11 GLU QG 157 no 15.0 87.2 0.095 0.109 0.014 5 0 no 0.438 0 0
1 12 PHE QB 87 no 100.0 0.0 0.000 0.005 0.005 9 4 no 0.151 0 0
1 12 PHE QD 192 no 100.0 100.0 2.262 2.262 0.000 4 2 no 0.000 0 0
1 12 PHE QE 239 no 95.0 100.0 4.462 4.463 0.000 1 1 no 0.053 0 0
1 13 LYS QB 64 no 75.0 92.7 0.790 0.852 0.062 10 4 no 0.322 0 0
1 13 LYS QD 155 no 20.0 100.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 13 LYS QE 154 no 100.0 89.6 0.000 0.000 0.000 6 4 no 0.031 0 0
1 13 LYS QG 40 no 100.0 86.9 0.751 0.864 0.113 12 4 no 0.340 0 0
1 14 GLU QB 198 no 65.0 97.3 0.137 0.141 0.004 3 0 no 0.276 0 0
1 14 GLU QG 218 no 20.0 100.0 0.046 0.046 0.000 2 0 no 0.000 0 0
1 16 PHE QB 58 no 100.0 99.7 0.367 0.368 0.001 10 2 no 0.072 0 0
1 16 PHE QD 191 no 85.0 57.7 0.003 0.006 0.002 4 2 no 0.174 0 0
1 16 PHE QE 217 no 35.0 52.2 0.055 0.106 0.050 2 0 no 0.640 0 2
1 18 LEU QB 24 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.051 0 0
1 18 LEU QD 12 no 90.0 99.1 0.364 0.368 0.003 18 4 no 0.139 0 0
1 19 PHE QB 96 no 95.0 97.1 0.658 0.678 0.019 8 1 no 0.224 0 0
1 19 PHE QD 187 no 5.0 100.0 0.005 0.005 0.000 4 1 no 0.000 0 0
1 19 PHE QE 224 no 95.0 99.3 13.076 13.173 0.097 2 1 yes 1.386 1 1
1 20 ASP QB 54 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.105 0 0
1 21 LYS QB 225 no 90.0 99.2 0.281 0.283 0.002 2 2 no 0.162 0 0
1 21 LYS QD 238 no 10.0 95.3 0.048 0.051 0.002 1 1 no 0.162 0 0
1 21 LYS QG 162 no 60.0 99.7 0.389 0.390 0.001 5 2 no 0.063 0 0
1 22 ASP QB 160 no 100.0 100.0 1.891 1.892 0.001 5 1 no 0.064 0 0
1 24 ASP QB 114 no 100.0 0.0 0.000 0.124 0.124 7 1 no 0.380 0 0
1 25 GLY QA 132 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 ILE QG 29 no 65.0 92.7 0.042 0.045 0.003 13 1 no 0.143 0 0
1 30 LYS QB 208 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 30 LYS QG 102 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 31 GLU QB 234 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 LEU QB 23 no 100.0 100.0 0.505 0.505 0.000 14 4 no 0.000 0 0
1 32 LEU QD 5 no 75.0 99.6 1.146 1.150 0.004 22 5 no 0.177 0 0
1 33 GLY QA 67 no 100.0 96.4 0.110 0.114 0.004 10 5 no 0.269 0 0
1 35 VAL QG 13 no 100.0 100.0 0.332 0.332 0.000 17 1 no 0.037 0 0
1 36 MET QB 186 no 95.0 99.6 0.758 0.761 0.003 4 1 no 0.234 0 0
1 36 MET QG 72 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 37 ARG QB 113 no 100.0 94.6 0.131 0.139 0.008 7 1 no 0.242 0 0
1 37 ARG QD 194 no 25.0 100.0 0.038 0.038 0.000 4 3 no 0.000 0 0
1 37 ARG QG 148 no 95.0 98.4 1.495 1.519 0.024 6 3 no 0.280 0 0
1 38 SER QB 95 no 100.0 97.4 0.443 0.455 0.012 8 1 no 0.270 0 0
1 39 LEU QB 57 no 60.0 77.9 0.043 0.056 0.012 10 2 no 0.295 0 0
1 39 LEU QD 89 no 25.0 81.4 0.003 0.003 0.001 9 5 no 0.066 0 0
1 40 GLY QA 197 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 41 GLN QB 63 no 90.0 96.8 1.718 1.775 0.056 10 4 no 0.389 0 0
1 41 GLN QE 169 no 100.0 95.7 0.424 0.443 0.019 5 5 no 0.299 0 0
1 41 GLN QG 153 no 70.0 96.6 1.015 1.051 0.036 6 4 no 0.299 0 0
1 42 ASN QB 82 no 50.0 12.9 0.008 0.060 0.052 9 2 no 0.281 0 0
1 42 ASN QD 207 no 100.0 100.0 0.049 0.049 0.000 3 2 no 0.281 0 0
1 43 PRO QB 185 no 100.0 99.5 0.058 0.058 0.000 4 1 no 0.037 0 0
1 43 PRO QD 86 no 100.0 100.0 0.033 0.033 0.000 9 4 no 0.389 0 0
1 43 PRO QG 166 no 100.0 96.5 1.165 1.207 0.042 5 4 no 0.289 0 0
1 45 GLU QB 84 no 30.0 41.7 0.062 0.149 0.087 9 3 no 0.311 0 0
1 45 GLU QG 203 no 0.0 0.0 0.000 0.006 0.006 3 1 no 0.112 0 0
1 47 GLU QB 180 no 100.0 100.0 0.023 0.023 0.000 4 0 no 0.313 0 0
1 47 GLU QG 179 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 LEU QB 7 no 100.0 86.9 0.212 0.244 0.032 20 6 no 0.324 0 0
1 48 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 24 9 no 0.000 0 0
1 49 GLN QB 101 no 100.0 99.7 0.488 0.490 0.002 8 2 no 0.123 0 0
1 49 GLN QE 152 no 100.0 99.8 2.355 2.360 0.005 6 4 no 0.134 0 0
1 49 GLN QG 39 no 100.0 99.7 2.705 2.714 0.009 12 4 no 0.146 0 0
1 50 ASP QB 76 no 100.0 97.4 0.402 0.413 0.011 9 1 no 0.231 0 0
1 51 MET QB 144 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 51 MET QG 216 no 100.0 0.0 0.000 0.012 0.012 2 0 no 0.173 0 0
1 52 ILE QG 11 no 55.0 95.2 0.388 0.407 0.019 18 2 no 0.223 0 0
1 53 ASN QB 159 no 85.0 99.7 0.309 0.310 0.001 5 1 no 0.088 0 0
1 54 GLU QB 178 no 65.0 43.6 0.023 0.054 0.030 4 0 no 0.310 0 0
1 54 GLU QG 233 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 55 VAL QG 6 no 5.0 100.0 0.000 0.000 0.000 21 1 no 0.000 0 0
1 56 ASP QB 131 no 100.0 97.2 2.776 2.856 0.080 6 0 no 0.261 0 0
1 58 ASP QB 55 no 90.0 74.2 0.114 0.154 0.040 10 1 no 0.302 0 0
1 59 GLY QA 94 no 90.0 95.9 0.055 0.058 0.002 8 0 no 0.266 0 0
1 60 ASN QB 75 no 100.0 85.5 0.125 0.146 0.021 9 1 no 0.230 0 0
1 60 ASN QD 215 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLY QA 93 no 55.0 5.2 0.001 0.016 0.015 8 0 no 0.190 0 0
1 63 ILE QG 34 no 100.0 91.8 0.701 0.764 0.063 12 0 no 0.296 0 0
1 64 ASP QB 81 no 100.0 100.0 0.264 0.264 0.000 9 2 no 0.000 0 0
1 65 PHE QB 143 no 35.0 99.5 0.011 0.012 0.000 6 2 no 0.034 0 0
1 65 PHE QD 214 no 80.0 100.0 0.097 0.097 0.000 2 0 no 0.000 0 0
1 65 PHE QE 232 no 85.0 96.4 2.265 2.348 0.084 1 0 yes 1.120 1 2
1 66 PRO QB 147 no 100.0 100.0 0.894 0.894 0.000 6 3 no 0.000 0 0
1 66 PRO QD 70 no 100.0 100.0 0.311 0.311 0.000 10 8 no 0.034 0 0
1 66 PRO QG 66 no 100.0 100.0 0.627 0.627 0.000 10 5 no 0.000 0 0
1 67 GLU QB 36 no 85.0 98.6 0.032 0.033 0.000 12 2 no 0.073 0 0
1 67 GLU QG 196 no 100.0 0.0 0.000 0.004 0.004 3 0 no 0.118 0 0
1 68 PHE QB 71 no 100.0 99.6 1.179 1.183 0.004 9 0 no 0.154 0 0
1 68 PHE QD 177 no 35.0 22.3 0.005 0.024 0.019 4 0 no 0.251 0 0
1 68 PHE QE 231 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.078 0 0
1 69 LEU QB 44 no 95.0 100.0 0.661 0.662 0.000 11 2 no 0.065 0 0
1 69 LEU QD 8 no 30.0 99.4 0.101 0.102 0.001 19 3 no 0.064 0 0
1 71 MET QB 142 no 20.0 99.4 0.055 0.055 0.000 6 2 no 0.072 0 0
1 71 MET QG 206 no 100.0 100.0 0.002 0.002 0.000 3 2 no 0.220 0 0
1 72 MET QB 18 no 25.0 90.6 0.206 0.227 0.021 15 5 no 0.303 0 0
1 72 MET QG 31 no 5.0 0.3 0.000 0.011 0.011 13 5 no 0.227 0 0
1 74 ARG QB 141 no 45.0 95.6 0.106 0.111 0.005 6 2 no 0.124 0 0
1 74 ARG QD 205 no 40.0 95.2 0.191 0.201 0.010 3 2 no 0.261 0 0
1 74 ARG QG 184 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 75 LYS QB 49 no 90.0 89.6 0.002 0.002 0.000 11 4 no 0.109 0 0
1 75 LYS QD 165 no 20.0 90.7 0.105 0.116 0.011 5 3 no 0.292 0 0
1 75 LYS QE 151 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 75 LYS QG 193 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 76 MET QB 140 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 76 MET QG 121 no 50.0 86.0 0.018 0.021 0.003 7 2 no 0.111 0 0
1 77 LYS QB 124 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 77 LYS QD 237 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 77 LYS QE 146 no 40.0 100.0 0.103 0.103 0.000 6 3 no 0.008 0 0
1 77 LYS QG 68 no 100.0 91.2 1.386 1.520 0.135 10 7 no 0.452 0 0
1 78 ASP QB 112 no 40.0 77.5 0.060 0.077 0.017 7 1 no 0.323 0 0
1 80 ASP QB 136 no 100.0 99.8 0.455 0.456 0.001 6 1 no 0.082 0 0
1 81 SER QB 130 no 100.0 67.2 0.033 0.049 0.016 6 0 no 0.286 0 0
1 82 GLU QB 183 no 100.0 100.0 2.313 2.313 0.001 4 1 no 0.082 0 0
1 82 GLU QG 213 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 GLU QB 212 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 GLU QG 182 no 100.0 99.9 0.675 0.675 0.001 4 1 no 0.092 0 0
1 84 GLU QB 176 no 90.0 88.5 0.084 0.095 0.011 4 0 no 0.334 0 0
1 84 GLU QG 211 no 90.0 100.0 0.064 0.064 0.000 2 0 no 0.000 0 0
1 85 ILE QG 43 no 100.0 98.3 0.848 0.862 0.014 11 2 no 0.185 0 0
1 86 ARG QB 46 no 100.0 81.5 0.406 0.498 0.092 11 3 no 0.321 0 0
1 86 ARG QG 48 no 90.0 99.9 2.244 2.246 0.003 11 4 no 0.106 0 0
1 87 GLU QB 139 no 100.0 100.0 0.106 0.106 0.000 6 2 no 0.000 0 0
1 87 GLU QG 120 no 100.0 100.0 0.106 0.106 0.000 7 2 no 0.000 0 0
1 89 PHE QB 223 no 25.0 100.0 0.046 0.046 0.000 2 1 no 0.018 0 0
1 89 PHE QD 175 no 100.0 99.8 8.007 8.020 0.014 4 0 no 0.188 0 0
1 89 PHE QE 164 no 100.0 100.0 4.096 4.096 0.000 5 3 no 0.000 0 0
1 90 ARG QB 53 no 100.0 99.9 1.068 1.069 0.001 11 7 no 0.070 0 0
1 90 ARG QD 69 no 40.0 100.0 0.088 0.088 0.000 10 8 no 0.000 0 0
1 90 ARG QG 32 no 100.0 100.0 0.084 0.084 0.000 13 6 no 0.000 0 0
1 91 VAL QG 21 no 90.0 88.6 0.758 0.855 0.097 14 2 no 0.025 0 0
1 92 PHE QB 27 no 100.0 100.0 1.706 1.706 0.000 13 0 no 0.000 0 0
1 92 PHE QD 119 yes 85.0 83.7 8.979 10.729 1.750 7 2 yes 2.841 6 8
1 92 PHE QE 230 no 85.0 43.2 0.015 0.035 0.020 1 0 no 0.618 0 1
1 93 ASP QB 92 no 100.0 100.0 0.001 0.001 0.000 8 0 no 0.077 0 0
1 94 LYS QB 85 no 65.0 100.0 0.071 0.071 0.000 9 4 no 0.000 0 0
1 94 LYS QD 229 no 90.0 99.7 0.753 0.755 0.002 1 0 no 0.121 0 0
1 94 LYS QE 236 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 94 LYS QG 168 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 95 ASP QB 80 no 100.0 70.8 0.081 0.114 0.033 9 2 no 0.286 0 0
1 96 GLY QA 174 no 100.0 100.0 0.108 0.108 0.000 4 0 no 0.000 0 0
1 97 ASN QB 79 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.033 0 0
1 97 ASN QD 150 no 100.0 100.0 0.000 0.000 0.000 6 4 no 0.033 0 0
1 98 GLY QA 104 no 55.0 100.0 0.130 0.130 0.000 8 3 no 0.000 0 0
1 99 TYR QB 25 no 50.0 99.8 0.080 0.081 0.000 14 10 no 0.051 0 0
1 99 TYR QD 107 no 100.0 99.1 2.545 2.568 0.024 8 4 no 0.230 0 0
1 99 TYR QE 228 no 50.0 99.7 0.385 0.386 0.001 1 0 no 0.072 0 0
1 100 ILE QG 26 no 100.0 99.7 2.860 2.869 0.009 13 0 no 0.182 0 0
1 101 SER QB 110 no 100.0 100.0 0.679 0.679 0.000 7 0 no 0.001 0 0
1 104 GLU QB 156 no 100.0 99.8 0.113 0.113 0.000 5 0 no 0.067 0 0
1 104 GLU QG 210 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.138 0 0
1 105 LEU QB 17 no 100.0 98.9 0.937 0.947 0.010 15 5 no 0.194 0 0
1 105 LEU QD 3 no 60.0 99.9 0.856 0.857 0.001 30 12 no 0.061 0 0
1 106 ARG QB 118 no 35.0 100.0 0.038 0.038 0.000 7 2 no 0.000 0 0
1 106 ARG QD 161 no 75.0 99.7 0.374 0.375 0.001 5 2 no 0.095 0 0
1 106 ARG QG 100 no 5.0 100.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 107 HIS QB 129 no 70.0 86.5 0.139 0.161 0.022 6 0 no 0.273 0 0
1 108 VAL QG 16 no 100.0 100.0 1.100 1.100 0.000 15 1 no 0.000 0 0
1 109 MET QB 14 no 40.0 49.7 0.089 0.179 0.090 17 8 no 0.314 0 0
1 109 MET QG 51 no 5.0 60.9 0.013 0.021 0.008 11 5 no 0.141 0 0
1 111 ASN QB 42 no 90.0 99.0 0.089 0.090 0.001 11 2 no 0.079 0 0
1 111 ASN QD 235 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 112 LEU QB 62 no 100.0 0.0 0.000 0.072 0.072 10 4 no 0.297 0 0
1 112 LEU QD 22 no 100.0 100.0 3.659 3.659 0.000 14 4 no 0.000 0 0
1 113 GLY QA 135 no 100.0 99.9 1.357 1.358 0.001 6 1 no 0.063 0 0
1 114 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 114 GLU QG 52 no 60.0 100.0 0.333 0.333 0.000 11 6 no 0.045 0 0
1 115 LYS QB 65 no 60.0 100.0 0.945 0.945 0.000 10 5 no 0.045 0 0
1 115 LYS QG 30 no 50.0 95.6 0.003 0.003 0.000 13 4 no 0.049 0 0
1 116 LEU QB 90 no 100.0 99.6 2.237 2.246 0.009 9 7 no 0.187 0 0
1 116 LEU QD 10 no 100.0 99.8 4.939 4.950 0.012 19 7 no 0.296 0 0
1 118 ASP QB 173 no 100.0 0.0 0.000 0.053 0.053 4 0 no 0.315 0 0
1 119 GLU QB 222 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 119 GLU QG 117 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 120 GLU QB 15 no 100.0 96.8 2.039 2.107 0.067 16 4 no 0.261 0 0
1 120 GLU QG 163 no 90.0 97.8 0.304 0.311 0.007 5 3 no 0.187 0 0
1 121 VAL QG 1 no 100.0 100.0 11.631 11.631 0.000 37 9 no 0.027 0 0
1 122 ASP QB 74 no 100.0 100.0 0.297 0.297 0.000 9 1 no 0.004 0 0
1 123 GLU QB 99 no 40.0 100.0 0.008 0.008 0.000 8 2 no 0.000 0 0
1 123 GLU QG 145 no 100.0 84.8 0.839 0.989 0.150 6 3 no 0.446 0 0
1 124 MET QB 45 no 100.0 99.9 0.487 0.487 0.000 11 3 no 0.082 0 0
1 124 MET QG 138 no 100.0 98.0 0.121 0.123 0.003 6 2 no 0.119 0 0
1 125 ILE QG 33 no 100.0 86.7 0.108 0.125 0.017 12 0 no 0.228 0 0
1 126 ARG QB 111 no 100.0 92.4 0.264 0.286 0.022 7 1 no 0.273 0 0
1 126 ARG QD 106 no 100.0 92.2 0.493 0.534 0.041 8 4 no 0.290 0 0
1 126 ARG QG 60 no 90.0 75.6 0.328 0.434 0.106 10 4 no 0.412 0 0
1 127 GLU QB 56 no 100.0 92.9 1.049 1.129 0.080 10 2 no 0.295 0 0
1 127 GLU QG 116 no 100.0 100.0 0.050 0.050 0.000 7 2 no 0.000 0 0
1 129 ASP QB 28 no 25.0 100.0 0.005 0.005 0.000 13 1 no 0.000 0 0
1 130 ILE QG 20 no 65.0 75.8 0.061 0.080 0.019 14 0 no 0.168 0 0
1 131 ASP QB 109 no 100.0 13.1 0.015 0.113 0.098 7 0 no 0.321 0 0
1 132 GLY QA 128 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 133 ASP QB 127 no 100.0 31.2 0.088 0.282 0.194 6 0 no 0.358 0 0
1 134 GLY QA 126 no 80.0 41.1 0.007 0.016 0.010 6 0 no 0.184 0 0
1 135 GLN QB 19 no 100.0 91.7 0.677 0.738 0.061 15 7 no 0.286 0 0
1 135 GLN QE 108 no 100.0 0.0 0.000 0.061 0.061 8 6 no 0.286 0 0
1 135 GLN QG 88 no 100.0 100.0 2.614 2.614 0.000 9 5 no 0.066 0 0
1 136 VAL QG 2 no 100.0 100.0 2.271 2.272 0.001 33 7 no 0.091 0 0
1 137 ASN QB 35 no 70.0 37.3 0.071 0.191 0.120 12 2 no 0.621 0 1
1 137 ASN QD 123 no 65.0 98.5 0.966 0.981 0.015 7 4 no 0.280 0 0
1 138 TYR QB 105 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 138 TYR QD 122 no 80.0 82.4 0.088 0.106 0.019 7 4 no 0.343 0 0
1 138 TYR QE 181 no 100.0 0.0 0.000 0.004 0.004 4 1 no 0.138 0 0
1 139 GLU QB 172 no 95.0 95.1 0.096 0.101 0.005 4 0 no 0.314 0 0
1 139 GLU QG 134 no 80.0 97.1 0.405 0.417 0.012 6 1 no 0.411 0 0
1 140 GLU QB 78 no 0.0 0.0 0.000 0.097 0.097 9 2 no 0.319 0 0
1 140 GLU QG 38 no 100.0 91.3 0.898 0.984 0.086 12 3 no 0.387 0 0
1 141 PHE QB 37 no 40.0 100.0 0.001 0.001 0.000 12 3 no 0.000 0 0
1 141 PHE QD 83 no 60.0 34.4 0.297 0.862 0.566 9 3 no 0.579 0 1
1 141 PHE QE 221 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 142 VAL QG 9 no 40.0 13.4 0.080 0.594 0.514 19 4 yes 1.217 7 8
1 143 GLN QB 204 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 143 GLN QE 149 no 100.0 99.3 0.240 0.242 0.002 6 4 no 0.118 0 0
1 143 GLN QG 190 no 85.0 76.4 0.001 0.002 0.000 4 2 no 0.118 0 0
1 144 MET QB 77 no 100.0 99.6 0.280 0.281 0.001 9 2 no 0.147 0 0
1 144 MET QG 98 no 45.0 100.0 0.047 0.047 0.000 8 2 no 0.000 0 0
1 145 MET QB 115 no 100.0 100.0 0.115 0.115 0.000 7 2 no 0.000 0 0
1 145 MET QG 137 no 65.0 96.1 0.110 0.115 0.004 6 2 no 0.131 0 0
1 148 LYS QB 171 no 90.0 94.7 0.180 0.190 0.010 4 0 no 0.313 0 0
1 148 LYS QE 227 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 148 LYS QG 170 no 90.0 100.0 0.363 0.363 0.000 4 0 no 0.022 0 0
2 7 PHE QB 195 no 60.0 99.5 0.355 0.357 0.002 3 0 no 0.141 0 0
2 7 PHE QD 103 no 100.0 100.0 5.962 5.962 0.000 8 3 no 0.051 0 0
2 7 PHE QE 47 no 100.0 100.0 9.050 9.052 0.001 11 4 no 0.091 0 0
2 13 LEU QD 226 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 14 VAL QG 125 no 85.0 100.0 0.429 0.429 0.000 6 0 no 0.038 0 0
2 15 GLY QA 202 no 95.0 75.2 0.011 0.015 0.004 3 1 no 0.185 0 0
2 16 VAL QG 189 no 50.0 99.9 0.200 0.201 0.000 4 2 no 0.053 0 0
2 17 LEU QD 188 no 75.0 100.0 1.201 1.201 0.000 4 2 no 0.052 0 0
2 20 TRP QB 209 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
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