NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
446870 |
2kne   |
16465 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kne
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 288
_Stereo_assign_list.Swap_count 11
_Stereo_assign_list.Swap_percentage 3.8
_Stereo_assign_list.Deassign_count 18
_Stereo_assign_list.Deassign_percentage 6.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 73.644
_Stereo_assign_list.Total_e_high_states 585.951
_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 178 no 70.0 67.2 0.072 0.107 0.035 5 0 no 0.465 0 0
1 3 GLN QB 91 no 40.0 62.1 0.035 0.056 0.021 8 4 no 0.418 0 0
1 3 GLN QE 263 no 30.0 87.6 0.004 0.004 0.001 3 2 no 0.072 0 0
1 3 GLN QG 44 no 90.0 97.2 0.830 0.854 0.024 11 7 no 0.297 0 0
1 4 LEU QB 130 no 90.0 83.7 0.141 0.168 0.027 7 4 no 0.591 0 6
1 4 LEU QD 70 no 90.0 82.8 0.543 0.657 0.113 9 4 yes 1.045 1 2
1 6 GLU QB 258 no 70.0 100.0 0.024 0.024 0.000 3 1 no 0.000 0 0
1 6 GLU QG 186 no 40.0 84.5 0.124 0.147 0.023 5 1 no 0.241 0 0
1 7 GLU QB 82 no 5.0 99.9 0.054 0.054 0.000 8 2 no 0.025 0 0
1 7 GLU QG 63 no 5.0 96.7 0.040 0.042 0.001 9 2 no 0.152 0 0
1 8 GLN QB 46 no 70.0 93.5 0.090 0.096 0.006 10 1 no 0.162 0 0
1 8 GLN QE 206 no 65.0 18.5 0.513 2.778 2.265 5 4 yes 3.972 6 6
1 8 GLN QG 228 no 60.0 96.9 1.312 1.354 0.042 4 1 no 0.319 0 0
1 9 ILE QG 177 no 100.0 15.4 0.033 0.215 0.182 5 0 no 0.437 0 0
1 11 GLU QB 37 yes 80.0 69.1 1.156 1.674 0.518 11 3 yes 1.432 6 7
1 11 GLU QG 199 no 40.0 86.5 0.013 0.015 0.002 5 2 no 0.153 0 0
1 12 PHE QB 198 no 45.0 31.4 0.005 0.015 0.011 5 2 no 0.213 0 0
1 12 PHE QD 90 no 65.0 29.5 1.627 5.515 3.888 8 4 yes 3.309 15 17
1 12 PHE QE 238 no 65.0 15.8 1.165 7.363 6.198 4 2 yes 3.531 11 19
1 13 LYS QB 24 no 100.0 99.4 3.526 3.546 0.020 13 7 no 0.149 0 0
1 13 LYS QD 76 no 25.0 32.5 0.006 0.019 0.013 9 6 no 0.226 0 0
1 13 LYS QE 165 no 90.0 97.9 0.857 0.875 0.018 6 6 no 0.226 0 0
1 13 LYS QG 23 no 100.0 99.1 0.524 0.529 0.005 13 7 no 0.171 0 0
1 14 GLU QB 111 no 100.0 100.0 2.324 2.324 0.000 7 1 no 0.019 0 0
1 14 GLU QG 155 no 90.0 97.1 0.147 0.151 0.004 6 2 no 0.236 0 0
1 16 PHE QB 272 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 PHE QD 257 yes 100.0 100.0 8.126 8.126 0.000 3 1 no 0.000 0 0
1 16 PHE QE 239 yes 100.0 96.7 6.140 6.351 0.211 4 3 no 0.372 0 0
1 17 SER QB 227 no 40.0 58.1 0.006 0.010 0.004 4 1 no 0.131 0 0
1 18 LEU QB 237 no 60.0 72.3 0.004 0.006 0.002 4 2 no 0.078 0 0
1 18 LEU QD 236 no 65.0 85.0 0.009 0.010 0.002 4 2 no 0.078 0 0
1 19 PHE QB 154 no 95.0 100.0 0.801 0.801 0.000 6 2 no 0.026 0 0
1 19 PHE QD 250 no 90.0 97.7 5.677 5.812 0.135 3 0 yes 1.556 1 1
1 19 PHE QE 249 no 95.0 93.3 4.431 4.747 0.316 3 0 yes 2.452 1 1
1 20 ASP QB 59 no 100.0 99.6 5.509 5.533 0.024 9 1 no 0.178 0 0
1 21 LYS QB 86 no 100.0 99.9 0.652 0.653 0.001 8 3 no 0.101 0 0
1 21 LYS QD 288 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 21 LYS QE 284 no 40.0 88.2 0.008 0.009 0.001 2 2 no 0.103 0 0
1 21 LYS QG 185 no 85.0 97.9 0.721 0.737 0.016 5 1 no 0.191 0 0
1 22 ASP QB 176 no 15.0 100.0 0.007 0.007 0.000 5 0 no 0.000 0 0
1 23 GLY QA 248 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 24 ASP QB 271 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLY QA 224 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 ILE QG 197 no 85.0 39.3 2.264 5.766 3.502 5 2 no 0.404 0 0
1 30 LYS QB 270 no 35.0 100.0 0.284 0.284 0.000 2 0 no 0.000 0 0
1 30 LYS QE 283 no 60.0 99.4 0.469 0.472 0.003 2 2 no 0.113 0 0
1 30 LYS QG 247 no 95.0 83.3 0.070 0.084 0.014 3 0 no 0.250 0 0
1 31 GLU QB 129 no 100.0 99.9 4.256 4.258 0.002 7 4 no 0.113 0 0
1 31 GLU QG 223 no 100.0 100.0 0.002 0.002 0.000 4 0 no 0.091 0 0
1 32 LEU QB 13 no 100.0 95.7 2.659 2.778 0.119 14 3 no 0.309 0 0
1 32 LEU QD 22 no 100.0 95.9 3.355 3.498 0.143 13 6 no 0.318 0 0
1 33 GLY QA 39 no 100.0 99.3 1.019 1.026 0.007 11 5 no 0.342 0 0
1 35 VAL QG 45 no 100.0 96.4 1.071 1.111 0.040 10 1 no 0.183 0 0
1 36 MET QB 159 no 15.0 22.4 0.001 0.006 0.005 6 3 no 0.342 0 0
1 36 MET QG 66 no 85.0 97.9 0.109 0.111 0.002 9 3 no 0.128 0 0
1 37 ARG QB 235 no 100.0 93.1 0.411 0.442 0.031 4 2 no 0.181 0 0
1 37 ARG QD 234 no 75.0 12.0 0.017 0.139 0.122 4 2 no 0.437 0 0
1 37 ARG QG 256 no 100.0 99.8 2.629 2.634 0.005 3 1 no 0.107 0 0
1 38 SER QB 246 no 50.0 99.1 0.129 0.130 0.001 3 0 no 0.151 0 0
1 39 LEU QB 226 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 39 LEU QD 94 no 80.0 92.2 0.395 0.428 0.034 8 5 no 0.322 0 0
1 40 GLY QA 222 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 GLN QB 89 no 45.0 99.9 0.082 0.082 0.000 8 4 no 0.040 0 0
1 41 GLN QE 163 no 90.0 93.2 0.117 0.126 0.009 6 5 no 0.217 0 0
1 41 GLN QG 128 no 65.0 82.8 0.073 0.088 0.015 7 4 no 0.351 0 0
1 42 ASN QB 127 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 42 ASN QD 240 no 95.0 100.0 0.191 0.191 0.000 4 4 no 0.000 0 0
1 43 PRO QB 233 no 85.0 85.4 0.152 0.178 0.026 4 2 no 0.329 0 0
1 43 PRO QD 88 no 85.0 93.4 0.369 0.395 0.026 8 4 no 0.329 0 0
1 43 PRO QG 282 no 100.0 100.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 45 GLU QB 104 no 45.0 76.7 0.015 0.020 0.005 7 0 no 0.122 0 0
1 45 GLU QG 245 no 50.0 99.4 0.160 0.161 0.001 3 0 no 0.098 0 0
1 47 GLU QB 139 no 100.0 100.0 0.205 0.205 0.000 6 0 no 0.000 0 0
1 47 GLU QG 153 no 95.0 96.0 0.254 0.265 0.011 6 2 no 0.458 0 0
1 48 LEU QB 30 no 100.0 94.1 0.025 0.026 0.002 12 4 no 0.179 0 0
1 48 LEU QD 1 no 100.0 99.4 2.445 2.458 0.014 19 11 no 0.458 0 0
1 49 GLN QB 21 no 100.0 0.0 0.000 0.000 0.000 13 6 no 0.000 0 0
1 49 GLN QE 98 no 40.0 100.0 0.001 0.001 0.000 8 6 no 0.000 0 0
1 49 GLN QG 11 no 80.0 80.3 0.072 0.089 0.018 15 11 no 0.239 0 0
1 50 ASP QB 58 no 45.0 99.9 0.498 0.498 0.000 9 1 no 0.063 0 0
1 51 MET QB 221 no 80.0 66.1 0.034 0.051 0.017 4 0 no 0.219 0 0
1 51 MET QG 152 no 100.0 95.2 0.556 0.584 0.028 6 2 no 0.336 0 0
1 52 ILE QG 62 no 100.0 94.4 0.758 0.804 0.045 9 2 no 0.219 0 0
1 53 ASN QB 19 no 100.0 99.8 0.187 0.187 0.000 13 4 no 0.043 0 0
1 53 ASN QD 26 no 100.0 98.4 1.703 1.730 0.028 13 9 no 0.239 0 0
1 54 GLU QB 158 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 54 GLU QG 184 no 60.0 80.0 0.041 0.051 0.010 5 1 no 0.243 0 0
1 55 VAL QG 3 no 100.0 96.5 2.700 2.799 0.099 17 7 no 0.302 0 0
1 56 ASP QB 138 no 95.0 100.0 0.013 0.013 0.000 6 0 no 0.000 0 0
1 58 ASP QB 146 no 100.0 100.0 0.174 0.174 0.000 6 1 no 0.000 0 0
1 59 GLY QA 175 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 60 ASN QB 123 no 100.0 99.8 1.160 1.162 0.002 7 3 no 0.071 0 0
1 60 ASN QD 262 no 100.0 100.0 0.002 0.002 0.000 3 2 no 0.069 0 0
1 61 GLY QA 174 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 63 ILE QG 220 no 20.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 ASP QB 269 no 5.0 94.6 0.008 0.009 0.000 2 0 no 0.097 0 0
1 65 PHE QB 97 no 100.0 97.4 0.812 0.834 0.022 8 6 no 0.300 0 0
1 65 PHE QD 77 no 100.0 77.8 19.082 24.541 5.459 9 7 no 0.383 0 0
1 65 PHE QE 205 no 100.0 70.4 4.701 6.679 1.979 5 4 no 0.137 0 0
1 66 PRO QB 255 no 100.0 100.0 0.150 0.150 0.000 3 1 no 0.000 0 0
1 66 PRO QD 96 no 100.0 95.0 1.503 1.582 0.080 8 6 no 0.383 0 0
1 66 PRO QG 208 no 100.0 92.4 0.265 0.287 0.022 5 5 no 0.300 0 0
1 67 GLU QB 254 no 100.0 100.0 0.074 0.074 0.000 3 1 no 0.000 0 0
1 67 GLU QG 145 no 100.0 98.4 0.106 0.108 0.002 6 1 no 0.093 0 0
1 68 PHE QB 61 no 60.0 13.4 0.033 0.244 0.211 9 2 no 0.160 0 0
1 68 PHE QD 50 no 90.0 78.3 16.323 20.849 4.526 10 3 yes 4.224 6 6
1 68 PHE QE 114 no 90.0 87.8 16.260 18.529 2.269 7 2 yes 4.532 3 5
1 69 LEU QB 12 no 95.0 99.6 3.269 3.281 0.012 14 3 no 0.303 0 0
1 69 LEU QD 55 no 100.0 99.1 2.258 2.278 0.019 10 7 no 0.424 0 0
1 71 MET QB 219 no 50.0 68.0 0.014 0.020 0.006 4 0 no 0.221 0 0
1 71 MET QG 173 no 85.0 98.7 1.843 1.867 0.024 5 0 no 0.319 0 0
1 72 MET QB 244 no 100.0 93.4 0.041 0.043 0.003 3 0 no 0.275 0 0
1 72 MET QG 172 no 100.0 95.5 3.191 3.343 0.152 5 0 no 0.430 0 0
1 74 ARG QB 122 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 74 ARG QD 204 no 20.0 100.0 0.146 0.146 0.000 5 4 no 0.000 0 0
1 74 ARG QG 203 no 60.0 79.3 0.034 0.043 0.009 5 3 no 0.243 0 0
1 75 LYS QB 121 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 75 LYS QD 85 no 95.0 97.6 1.167 1.195 0.028 8 3 no 0.429 0 0
1 75 LYS QE 287 no 35.0 99.0 0.084 0.085 0.001 1 1 no 0.100 0 0
1 75 LYS QG 53 no 40.0 88.1 0.250 0.283 0.034 10 5 no 0.295 0 0
1 76 MET QB 151 no 100.0 100.0 0.257 0.257 0.000 6 2 no 0.000 0 0
1 76 MET QG 196 no 75.0 78.7 0.086 0.109 0.023 5 2 no 0.322 0 0
1 77 LYS QB 120 no 100.0 95.0 0.091 0.096 0.005 7 3 no 0.097 0 0
1 77 LYS QD 275 no 100.0 28.1 0.003 0.009 0.007 2 1 no 0.395 0 0
1 77 LYS QE 281 no 10.0 99.3 0.005 0.005 0.000 2 2 no 0.025 0 0
1 77 LYS QG 161 no 95.0 98.2 0.994 1.012 0.018 6 4 no 0.371 0 0
1 78 ASP QB 218 no 60.0 18.5 0.011 0.058 0.047 4 0 no 0.490 0 0
1 80 ASP QB 183 no 100.0 95.2 0.267 0.281 0.013 5 1 no 0.220 0 0
1 81 SER QB 144 no 20.0 100.0 0.032 0.032 0.000 6 1 no 0.000 0 0
1 82 GLU QB 182 no 65.0 100.0 0.004 0.004 0.000 5 1 no 0.000 0 0
1 82 GLU QG 268 no 25.0 85.4 0.046 0.054 0.008 2 0 no 0.213 0 0
1 83 GLU QB 171 no 100.0 100.0 0.016 0.016 0.000 5 0 no 0.247 0 0
1 83 GLU QG 217 no 100.0 100.0 1.972 1.972 0.000 4 0 no 0.024 0 0
1 84 GLU QB 113 no 60.0 94.1 0.231 0.245 0.015 7 2 no 0.352 0 0
1 84 GLU QG 112 no 100.0 94.9 0.691 0.728 0.037 7 2 no 0.494 0 0
1 85 ILE QG 79 no 95.0 95.0 0.005 0.006 0.000 8 1 no 0.046 0 0
1 86 ARG QB 119 no 100.0 94.1 1.360 1.445 0.085 7 3 no 0.623 0 2
1 86 ARG QD 232 no 30.0 54.2 0.030 0.055 0.025 4 2 no 0.232 0 0
1 86 ARG QG 216 no 65.0 50.4 0.051 0.101 0.050 4 0 no 0.338 0 0
1 87 GLU QB 253 no 25.0 100.0 0.001 0.001 0.000 3 1 no 0.000 0 0
1 87 GLU QG 195 no 95.0 90.0 0.819 0.911 0.091 5 2 no 0.623 0 2
1 89 PHE QB 72 no 100.0 99.6 2.886 2.898 0.012 9 5 no 0.160 0 0
1 89 PHE QD 194 no 100.0 100.0 19.175 19.176 0.000 5 2 no 0.062 0 0
1 89 PHE QE 193 no 100.0 100.0 5.751 5.753 0.002 5 2 no 0.066 0 0
1 90 ARG QB 118 no 55.0 38.5 0.008 0.020 0.012 7 3 no 0.197 0 0
1 90 ARG QD 202 no 15.0 100.0 0.175 0.175 0.000 5 3 no 0.000 0 0
1 91 VAL QG 49 no 100.0 98.7 1.882 1.906 0.024 10 3 no 0.209 0 0
1 92 PHE QB 110 no 100.0 99.4 0.068 0.069 0.000 7 1 no 0.075 0 0
1 92 PHE QD 41 yes 100.0 99.9 25.257 25.282 0.025 11 6 no 0.209 0 0
1 92 PHE QE 69 yes 100.0 99.8 25.700 25.752 0.052 9 4 no 0.308 0 0
1 93 ASP QB 252 no 100.0 84.4 0.333 0.395 0.061 3 1 no 0.261 0 0
1 94 LYS QB 150 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 94 LYS QD 192 no 10.0 100.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 94 LYS QE 207 no 95.0 96.0 0.153 0.160 0.006 5 5 no 0.344 0 0
1 94 LYS QG 81 no 85.0 93.2 0.193 0.208 0.014 8 2 no 0.344 0 0
1 95 ASP QB 243 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 96 GLY QA 215 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 ASN QB 242 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 98 GLY QA 214 no 100.0 100.0 0.007 0.007 0.000 4 0 no 0.000 0 0
1 99 TYR QB 201 no 100.0 100.0 0.000 0.000 0.000 5 3 no 0.055 0 0
1 99 TYR QD 126 no 65.0 19.4 0.366 1.888 1.522 7 4 yes 1.484 3 33
1 99 TYR QE 261 no 65.0 32.1 3.059 9.528 6.469 3 2 yes 2.643 34 36
1 100 ILE QG 109 no 100.0 95.4 0.509 0.533 0.024 7 1 no 0.165 0 0
1 101 SER QB 103 no 80.0 96.2 0.074 0.077 0.003 7 0 no 0.106 0 0
1 104 GLU QB 84 no 90.0 100.0 0.044 0.044 0.000 8 3 no 0.000 0 0
1 104 GLU QG 157 no 100.0 100.0 0.454 0.454 0.000 6 3 no 0.000 0 0
1 105 LEU QB 7 no 90.0 51.7 7.546 14.585 7.039 15 6 no 0.288 0 0
1 105 LEU QD 10 no 90.0 79.0 16.277 20.612 4.335 15 9 no 0.155 0 0
1 106 ARG QB 108 no 80.0 95.2 0.142 0.149 0.007 7 1 no 0.252 0 0
1 106 ARG QD 274 no 5.0 100.0 0.049 0.049 0.000 2 1 no 0.005 0 0
1 106 ARG QG 260 no 80.0 90.9 0.231 0.254 0.023 3 2 no 0.475 0 0
1 107 HIS QB 102 no 100.0 100.0 0.049 0.049 0.000 7 0 no 0.000 0 0
1 108 VAL QG 18 no 100.0 32.8 0.375 1.143 0.768 13 4 no 0.457 0 0
1 109 MET QB 137 no 70.0 25.8 0.025 0.096 0.071 6 0 no 0.368 0 0
1 109 MET QG 181 no 40.0 41.4 0.006 0.015 0.009 5 1 no 0.326 0 0
1 111 ASN QB 52 no 25.0 74.4 0.009 0.012 0.003 10 4 no 0.082 0 0
1 111 ASN QD 125 no 25.0 37.7 0.005 0.013 0.008 7 4 no 0.238 0 0
1 112 LEU QB 149 no 95.0 99.5 1.941 1.950 0.009 6 2 no 0.189 0 0
1 112 LEU QD 117 no 20.0 94.7 0.088 0.093 0.005 7 3 no 0.145 0 0
1 113 GLY QA 213 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 114 GLU QB 143 no 40.0 27.3 0.033 0.119 0.087 6 1 no 0.424 0 0
1 114 GLU QG 273 no 5.0 56.3 0.006 0.011 0.005 2 1 no 0.224 0 0
1 115 LYS QB 83 no 95.0 95.4 0.013 0.014 0.001 8 3 no 0.240 0 0
1 115 LYS QD 231 no 50.0 87.7 0.126 0.144 0.018 4 2 no 0.279 0 0
1 115 LYS QE 280 no 50.0 89.6 0.121 0.136 0.014 2 2 no 0.290 0 0
1 115 LYS QG 132 no 45.0 67.9 0.059 0.087 0.028 7 5 no 0.290 0 0
1 116 LEU QB 200 no 50.0 99.8 0.001 0.001 0.000 5 3 no 0.004 0 0
1 116 LEU QD 9 no 100.0 95.5 2.144 2.245 0.101 15 8 no 0.535 0 3
1 118 ASP QB 136 no 70.0 79.1 0.154 0.194 0.041 6 0 no 0.437 0 0
1 119 GLU QB 212 no 5.0 100.0 0.003 0.003 0.000 4 0 no 0.000 0 0
1 119 GLU QG 286 no 35.0 90.4 0.094 0.104 0.010 1 0 no 0.283 0 0
1 120 GLU QB 87 no 100.0 98.1 1.385 1.412 0.027 8 4 no 0.371 0 0
1 120 GLU QG 251 no 50.0 99.9 0.025 0.025 0.000 3 1 no 0.025 0 0
1 121 VAL QG 15 no 100.0 69.9 0.453 0.648 0.195 14 6 no 0.358 0 0
1 122 ASP QB 101 no 65.0 98.3 0.172 0.175 0.003 7 0 no 0.111 0 0
1 123 GLU QB 241 no 100.0 95.5 0.068 0.072 0.003 3 0 no 0.089 0 0
1 123 GLU QG 180 no 20.0 90.4 0.021 0.023 0.002 5 1 no 0.206 0 0
1 124 MET QB 142 no 100.0 99.5 1.130 1.135 0.005 6 1 no 0.330 0 0
1 124 MET QG 191 no 85.0 81.8 0.060 0.073 0.013 5 2 no 0.246 0 0
1 125 ILE QG 170 no 50.0 49.6 0.031 0.062 0.031 5 0 no 0.157 0 0
1 126 ARG QB 93 no 90.0 74.5 0.004 0.005 0.001 8 5 no 0.080 0 0
1 126 ARG QD 43 no 60.0 93.3 0.568 0.609 0.041 11 7 no 0.284 0 0
1 126 ARG QG 54 no 60.0 50.0 0.032 0.063 0.032 10 6 no 0.284 0 0
1 127 GLU QB 107 no 95.0 100.0 0.944 0.944 0.000 7 1 no 0.059 0 0
1 127 GLU QG 190 no 50.0 86.3 0.027 0.031 0.004 5 2 no 0.112 0 0
1 129 ASP QB 100 no 100.0 100.0 0.031 0.031 0.000 7 0 no 0.219 0 0
1 130 ILE QG 99 no 50.0 46.5 0.074 0.158 0.085 7 0 no 0.328 0 0
1 131 ASP QB 211 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 132 GLY QA 210 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 133 ASP QB 209 no 70.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
1 134 GLY QA 135 no 15.0 92.7 0.077 0.083 0.006 6 0 no 0.348 0 0
1 135 GLN QB 68 no 100.0 56.5 1.376 2.436 1.060 9 4 yes 2.031 12 12
1 135 GLN QE 134 no 50.0 64.1 0.211 0.330 0.119 7 7 no 0.283 0 0
1 135 GLN QG 230 no 5.0 100.0 0.013 0.013 0.000 4 2 no 0.000 0 0
1 136 VAL QG 4 no 100.0 90.6 0.912 1.006 0.095 16 1 no 0.428 0 0
1 137 ASN QB 116 no 55.0 44.2 2.742 6.205 3.462 7 3 yes 4.091 12 13
1 137 ASN QD 266 no 100.0 51.4 2.587 5.036 2.449 3 3 no 0.000 0 0
1 138 TYR QB 162 no 100.0 98.6 1.395 1.415 0.019 6 5 no 0.126 0 0
1 138 TYR QD 42 no 100.0 99.9 20.974 20.985 0.011 11 7 no 0.160 0 0
1 138 TYR QE 78 no 100.0 99.9 45.532 45.556 0.024 9 8 no 0.126 0 0
1 139 GLU QB 148 no 45.0 32.3 0.007 0.023 0.016 6 2 no 0.177 0 0
1 139 GLU QG 259 no 45.0 95.5 0.011 0.012 0.001 3 2 no 0.098 0 0
1 140 GLU QB 265 no 100.0 99.4 2.035 2.048 0.013 3 3 no 0.428 0 0
1 140 GLU QG 179 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 141 PHE QB 80 no 100.0 82.9 0.055 0.066 0.011 8 2 no 0.117 0 0
1 141 PHE QD 35 yes 100.0 97.6 32.984 33.798 0.814 12 7 no 0.117 0 0
1 141 PHE QE 141 yes 100.0 100.0 19.642 19.650 0.007 6 1 no 0.063 0 0
1 142 VAL QG 14 no 100.0 98.7 2.191 2.220 0.029 14 5 no 0.271 0 0
1 143 GLN QB 106 no 100.0 87.8 0.946 1.077 0.131 7 1 no 0.415 0 0
1 143 GLN QE 279 yes 100.0 100.0 0.207 0.207 0.000 2 2 no 0.000 0 0
1 143 GLN QG 115 no 95.0 76.5 0.681 0.889 0.209 7 3 no 0.146 0 0
1 144 MET QB 169 no 100.0 100.0 1.324 1.324 0.000 5 0 no 0.037 0 0
1 144 MET QG 105 no 100.0 93.2 0.114 0.122 0.008 7 1 no 0.125 0 0
1 145 MET QB 147 no 90.0 85.7 0.288 0.336 0.048 6 2 no 0.972 0 1
1 145 MET QG 28 yes 90.0 50.8 0.411 0.809 0.398 12 3 yes 1.878 2 20
1 148 LYS QB 92 no 65.0 32.9 2.902 8.810 5.908 8 5 yes 3.507 5 5
1 148 LYS QD 278 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 148 LYS QE 277 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 148 LYS QG 75 no 85.0 93.8 0.266 0.284 0.018 9 6 no 0.448 0 0
2 3 ARG QB 65 no 85.0 97.9 0.160 0.164 0.003 9 3 no 0.157 0 0
2 3 ARG QD 74 no 75.0 94.2 0.096 0.102 0.006 9 6 no 0.157 0 0
2 3 ARG QG 34 no 100.0 95.3 1.142 1.199 0.057 12 7 no 0.597 0 1
2 4 GLY QA 140 no 95.0 37.2 0.001 0.002 0.002 6 1 no 0.088 0 0
2 5 GLN QB 67 no 100.0 97.1 2.246 2.314 0.067 9 4 no 0.346 0 0
2 5 GLN QE 131 no 35.0 68.7 0.055 0.080 0.025 7 5 no 0.269 0 0
2 5 GLN QG 31 no 100.0 83.7 0.257 0.307 0.050 12 5 no 0.382 0 0
2 6 ILE QG 60 no 100.0 98.1 2.673 2.726 0.053 9 2 no 0.261 0 0
2 7 LEU QB 229 no 95.0 88.3 0.079 0.089 0.010 4 2 no 0.299 0 0
2 7 LEU QD 20 no 100.0 96.3 1.209 1.255 0.046 13 6 no 0.461 0 0
2 8 TRP QB 168 no 100.0 98.5 2.301 2.336 0.035 5 0 no 0.221 0 0
2 9 PHE QB 51 no 100.0 99.5 0.172 0.173 0.001 10 4 no 0.106 0 0
2 9 PHE QD 124 no 20.0 22.7 0.087 0.383 0.296 7 4 yes 1.005 1 9
2 9 PHE QE 264 yes 75.0 67.0 3.999 5.970 1.971 3 3 yes 3.072 5 5
2 10 ARG QB 17 no 100.0 97.9 1.308 1.336 0.028 13 4 no 0.367 0 0
2 10 ARG QD 164 no 95.0 89.1 0.073 0.082 0.009 6 6 no 0.233 0 0
2 10 ARG QG 40 no 100.0 93.2 0.118 0.127 0.009 11 6 no 0.273 0 0
2 11 GLY QA 189 no 100.0 97.4 0.468 0.480 0.012 5 2 no 0.189 0 0
2 12 LEU QB 48 yes 100.0 78.5 0.138 0.176 0.038 10 3 no 0.195 0 0
2 12 LEU QD 5 no 85.0 96.7 2.015 2.084 0.069 16 11 no 0.157 0 0
2 13 ASN QB 38 no 70.0 91.1 0.096 0.105 0.009 11 4 no 0.207 0 0
2 13 ASN QD 160 no 35.0 97.8 0.201 0.206 0.005 6 4 no 0.207 0 0
2 14 ARG QB 267 no 100.0 67.4 0.169 0.251 0.082 2 0 no 0.311 0 0
2 14 ARG QD 285 no 10.0 100.0 0.069 0.069 0.000 1 0 no 0.000 0 0
2 14 ARG QG 167 no 15.0 99.9 0.009 0.009 0.000 5 0 no 0.011 0 0
2 15 ILE QG 47 no 100.0 82.6 0.220 0.266 0.046 10 2 no 0.155 0 0
2 16 GLN QB 29 no 100.0 99.9 2.081 2.082 0.002 12 4 no 0.179 0 0
2 16 GLN QE 95 no 100.0 99.8 0.317 0.318 0.001 8 6 no 0.077 0 0
2 16 GLN QG 33 no 90.0 59.4 0.099 0.167 0.068 12 7 no 0.350 0 0
2 18 GLN QB 64 no 35.0 67.3 0.021 0.031 0.010 9 3 no 0.276 0 0
2 18 GLN QE 276 no 100.0 100.0 0.004 0.004 0.000 2 2 no 0.182 0 0
2 18 GLN QG 188 no 95.0 99.1 0.954 0.963 0.009 5 2 no 0.315 0 0
2 19 ILE QG 6 no 100.0 97.1 1.355 1.395 0.040 15 5 no 0.252 0 0
2 20 LYS QB 57 no 100.0 99.7 0.871 0.874 0.003 9 1 no 0.075 0 0
2 20 LYS QD 187 no 20.0 100.0 0.134 0.134 0.000 5 2 no 0.000 0 0
2 20 LYS QE 133 no 60.0 97.1 0.403 0.414 0.012 7 7 no 0.182 0 0
2 20 LYS QG 156 no 45.0 51.8 0.011 0.022 0.011 6 3 no 0.182 0 0
2 21 VAL QG 16 no 100.0 97.6 5.367 5.499 0.133 13 3 yes 1.318 1 2
2 22 VAL QG 27 no 100.0 88.9 1.313 1.477 0.164 12 1 no 0.426 0 0
2 23 LYS QB 25 no 100.0 62.1 0.219 0.353 0.134 13 8 no 0.429 0 0
2 23 LYS QD 32 no 100.0 98.5 1.312 1.332 0.020 12 7 no 0.371 0 0
2 23 LYS QE 71 no 100.0 98.9 2.997 3.032 0.035 9 5 no 0.252 0 0
2 23 LYS QG 73 no 100.0 97.5 0.406 0.416 0.010 9 6 no 0.261 0 0
2 25 PHE QB 36 no 100.0 95.0 0.752 0.792 0.040 11 3 no 0.184 0 0
2 25 PHE QD 2 no 100.0 99.9 29.869 29.911 0.042 17 6 no 0.271 0 0
2 25 PHE QE 8 no 100.0 99.7 26.871 26.947 0.076 15 7 no 0.203 0 0
2 26 HIS QB 56 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
2 27 SER QB 166 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 28 SER QB 225 no 65.0 100.0 0.124 0.124 0.000 4 1 no 0.025 0 0
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