FMODB ID: K2RM3
Calculation Name: 1QAS-B-Xray372
Preferred Name: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase delta-1
Target Type: SINGLE PROTEIN
Ligand Name:
ligand 3-letter code:
PDB ID: 1QAS
Chain ID: B
ChEMBL ID: CHEMBL1914273
UniProt ID: P10688
Base Structure: X-ray
Registration Date: 2023-09-26
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptAll |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 512 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -10338263.502535 |
---|---|
FMO2-HF: Nuclear repulsion | 10134852.252935 |
FMO2-HF: Total energy | -203411.2496 |
FMO2-MP2: Total energy | -204000.338496 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(B:206:LYS)
Summations of interaction energy for
fragment #1(B:206:LYS)
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
-48.414 | -43.321 | 2.155 | -2.422 | -4.827 | -0.015 |
Interaction energy analysis for fragmet #1(B:206:LYS)
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | B | 208 | LEU | 0 | 0.022 | 0.019 | 3.768 | 0.353 | 1.781 | -0.001 | -0.590 | -0.837 | 0.001 |
4 | B | 209 | THR | 0 | -0.047 | -0.036 | 2.642 | -9.921 | -6.627 | 2.157 | -1.788 | -3.663 | -0.016 |
5 | B | 210 | GLN | 0 | -0.020 | -0.003 | 4.340 | 1.068 | 1.439 | -0.001 | -0.044 | -0.327 | 0.000 |
6 | B | 211 | ARG | 1 | 0.828 | 0.888 | 5.872 | 30.734 | 30.734 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 212 | ALA | 0 | 0.061 | 0.035 | 9.417 | 0.637 | 0.637 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 213 | GLU | -1 | -0.753 | -0.853 | 12.383 | -22.795 | -22.795 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 214 | ILE | 0 | -0.044 | -0.013 | 9.836 | 0.846 | 0.846 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 215 | ASP | -1 | -0.816 | -0.892 | 9.487 | -25.830 | -25.830 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 216 | ARG | 1 | 0.914 | 0.958 | 12.365 | 15.846 | 15.846 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 217 | ALA | 0 | -0.015 | -0.015 | 15.259 | 1.028 | 1.028 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 218 | PHE | 0 | 0.007 | 0.000 | 13.285 | 0.496 | 0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 219 | GLU | -1 | -0.894 | -0.960 | 15.248 | -16.240 | -16.240 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 220 | GLU | -1 | -0.842 | -0.881 | 17.553 | -13.231 | -13.231 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 221 | ALA | 0 | -0.048 | -0.014 | 18.075 | 0.780 | 0.780 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 222 | ALA | 0 | 0.006 | 0.004 | 17.735 | 0.621 | 0.621 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 223 | GLY | 0 | -0.023 | -0.010 | 19.686 | 0.819 | 0.819 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 224 | SER | 0 | -0.036 | -0.025 | 19.293 | -0.490 | -0.490 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 225 | ALA | 0 | -0.024 | -0.010 | 19.271 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 226 | GLU | -1 | -0.917 | -0.958 | 13.333 | -19.606 | -19.606 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 227 | THR | 0 | -0.052 | -0.045 | 14.245 | -1.342 | -1.342 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 228 | LEU | 0 | -0.036 | -0.002 | 16.519 | 1.066 | 1.066 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 229 | SER | 0 | 0.013 | -0.023 | 18.763 | -0.417 | -0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 230 | VAL | 0 | 0.052 | 0.019 | 21.846 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 231 | GLU | -1 | -0.803 | -0.885 | 23.538 | -12.272 | -12.272 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 232 | ARG | 1 | 0.868 | 0.958 | 21.957 | 13.331 | 13.331 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 233 | LEU | 0 | 0.038 | 0.022 | 18.672 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 234 | VAL | 0 | -0.043 | -0.026 | 21.793 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 235 | THR | 0 | -0.039 | -0.032 | 25.188 | 0.367 | 0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 236 | PHE | 0 | 0.010 | -0.001 | 18.162 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 237 | LEU | 0 | 0.014 | -0.002 | 20.437 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 238 | GLN | 0 | 0.034 | 0.024 | 23.581 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 239 | HIS | 0 | -0.029 | -0.016 | 26.314 | 0.483 | 0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 240 | GLN | 0 | -0.060 | -0.033 | 21.632 | 0.405 | 0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 241 | GLN | 0 | -0.040 | -0.047 | 18.555 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 242 | ARG | 1 | 0.857 | 0.944 | 23.041 | 11.164 | 11.164 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 243 | GLU | -1 | -0.756 | -0.854 | 22.582 | -13.499 | -13.499 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 244 | GLU | -1 | -0.823 | -0.904 | 26.367 | -11.380 | -11.380 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 245 | GLH | 0 | -0.036 | -0.021 | 25.628 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 246 | ALA | 0 | 0.036 | 0.027 | 27.367 | 0.392 | 0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 247 | GLY | 0 | 0.014 | -0.012 | 28.656 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 248 | PRO | 0 | 0.038 | -0.014 | 26.483 | -0.472 | -0.472 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 249 | ALA | 0 | 0.020 | 0.031 | 25.470 | -0.438 | -0.438 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 250 | LEU | 0 | 0.014 | 0.028 | 22.603 | -0.369 | -0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 251 | ALA | 0 | 0.037 | 0.014 | 21.565 | -0.720 | -0.720 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 252 | LEU | 0 | -0.008 | -0.016 | 20.537 | -0.679 | -0.679 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 253 | SER | 0 | -0.048 | -0.025 | 20.834 | -0.392 | -0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 254 | LEU | 0 | -0.030 | -0.018 | 17.564 | -0.647 | -0.647 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 255 | ILE | 0 | -0.019 | -0.001 | 16.236 | -1.194 | -1.194 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 256 | GLU | -1 | -0.879 | -0.935 | 16.212 | -17.088 | -17.088 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 257 | ARG | 1 | 0.812 | 0.904 | 16.210 | 15.993 | 15.993 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 258 | TYR | 0 | -0.047 | -0.066 | 12.381 | -0.978 | -0.978 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 259 | GLU | -1 | -0.728 | -0.826 | 11.273 | -26.897 | -26.897 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 260 | PRO | 0 | -0.007 | 0.003 | 7.775 | 0.609 | 0.609 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 261 | SER | 0 | -0.009 | -0.003 | 10.158 | 0.935 | 0.935 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 262 | GLU | -1 | -0.859 | -0.947 | 12.125 | -17.355 | -17.355 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 263 | THR | 0 | -0.040 | -0.013 | 14.710 | 1.195 | 1.195 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 264 | ALA | 0 | 0.031 | 0.017 | 14.559 | 0.996 | 0.996 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 265 | LYS | 1 | 0.879 | 0.927 | 15.786 | 19.273 | 19.273 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 266 | ALA | 0 | -0.012 | 0.002 | 17.597 | 0.925 | 0.925 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 267 | GLN | 0 | -0.092 | -0.050 | 18.854 | 0.817 | 0.817 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 268 | ARG | 1 | 0.902 | 0.955 | 20.867 | 12.888 | 12.888 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 269 | GLN | 0 | -0.007 | 0.004 | 17.892 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 270 | MET | 0 | -0.046 | 0.004 | 14.128 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 271 | THR | 0 | 0.017 | -0.024 | 10.780 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 272 | LYS | 1 | 0.880 | 0.921 | 7.698 | 28.090 | 28.090 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 273 | ASP | -1 | -0.915 | -0.956 | 5.804 | -38.570 | -38.570 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 274 | GLY | 0 | 0.054 | 0.017 | 8.234 | -1.616 | -1.616 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 275 | PHE | 0 | -0.024 | -0.012 | 11.011 | 0.897 | 0.897 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 276 | LEU | 0 | -0.011 | -0.006 | 5.883 | 0.689 | 0.689 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 277 | MET | 0 | -0.039 | -0.022 | 5.207 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 278 | TYR | 0 | 0.027 | 0.025 | 9.304 | 1.623 | 1.623 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 279 | LEU | 0 | -0.011 | 0.008 | 11.936 | 1.042 | 1.042 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 280 | LEU | 0 | -0.050 | -0.005 | 6.763 | 0.572 | 0.572 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 281 | SER | 0 | -0.023 | -0.018 | 10.817 | 0.792 | 0.792 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 282 | ALA | 0 | 0.024 | -0.009 | 13.082 | 0.850 | 0.850 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 283 | ASP | -1 | -0.783 | -0.866 | 16.637 | -16.037 | -16.037 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 284 | GLY | 0 | 0.021 | 0.022 | 15.104 | 0.807 | 0.807 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 285 | ASN | 0 | -0.010 | -0.008 | 16.134 | 0.875 | 0.875 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 286 | ALA | 0 | 0.011 | 0.005 | 17.287 | 0.728 | 0.728 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 287 | PHE | 0 | -0.002 | 0.012 | 20.380 | 0.788 | 0.788 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 288 | SER | 0 | 0.047 | 0.018 | 21.329 | -0.743 | -0.743 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 289 | LEU | 0 | 0.023 | 0.004 | 19.589 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 290 | ALA | 0 | -0.023 | -0.014 | 22.406 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 291 | HIS | 0 | 0.007 | 0.005 | 25.622 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 292 | ARG | 1 | 0.837 | 0.923 | 19.358 | 15.325 | 15.325 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 293 | ARG | 1 | 0.892 | 0.947 | 25.040 | 10.683 | 10.683 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 294 | VAL | 0 | 0.037 | 0.015 | 28.126 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 295 | TYR | 0 | -0.131 | -0.082 | 30.375 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 296 | GLN | 0 | -0.008 | 0.010 | 33.146 | 0.413 | 0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 297 | ASP | -1 | -0.806 | -0.894 | 36.061 | -7.570 | -7.570 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 298 | MET | 0 | 0.010 | 0.046 | 36.659 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 299 | ASP | -1 | -0.840 | -0.947 | 40.308 | -7.359 | -7.359 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 300 | GLN | 0 | -0.039 | -0.015 | 43.048 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 301 | PRO | 0 | 0.055 | 0.015 | 45.095 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 302 | LEU | 0 | 0.004 | -0.005 | 43.675 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 303 | SER | 0 | -0.057 | -0.036 | 44.296 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 304 | HIS | 0 | -0.011 | -0.014 | 44.136 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 305 | TYR | 0 | -0.053 | -0.055 | 38.762 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 306 | LEU | 0 | -0.021 | -0.009 | 37.054 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 307 | VAL | 0 | 0.015 | -0.010 | 38.262 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 308 | SER | 0 | 0.039 | 0.052 | 33.671 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 309 | SER | 0 | 0.004 | -0.038 | 36.653 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 310 | SER | 0 | -0.029 | 0.002 | 37.559 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 311 | HIS | 0 | -0.034 | -0.043 | 39.356 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 312 | ASN | 0 | -0.006 | -0.008 | 41.311 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 313 | THR | 0 | 0.010 | -0.008 | 38.618 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 314 | TYR | 0 | -0.016 | -0.039 | 39.856 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 315 | LEU | 0 | -0.050 | -0.014 | 41.135 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 316 | LEU | 0 | -0.005 | -0.008 | 35.260 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 317 | GLU | -1 | -0.918 | -0.961 | 36.873 | -8.558 | -8.558 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 318 | ASP | -1 | -0.733 | -0.816 | 39.283 | -7.234 | -7.234 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 319 | GLN | 0 | 0.014 | -0.010 | 42.579 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 320 | LEU | 0 | -0.042 | -0.036 | 45.787 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 321 | THR | 0 | -0.062 | -0.067 | 45.444 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 322 | GLY | 0 | 0.026 | 0.043 | 42.982 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 323 | PRO | 0 | 0.002 | -0.014 | 39.781 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 324 | SER | 0 | 0.018 | -0.018 | 41.073 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 325 | SER | 0 | -0.020 | -0.015 | 38.428 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 326 | THR | 0 | 0.031 | 0.006 | 40.163 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 327 | GLU | -1 | -0.827 | -0.895 | 34.179 | -9.497 | -9.497 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 328 | ALA | 0 | -0.006 | 0.019 | 35.260 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 329 | TYR | 0 | 0.042 | -0.023 | 36.058 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 330 | ILE | 0 | -0.003 | 0.013 | 32.523 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 331 | ARG | 1 | 0.851 | 0.895 | 29.773 | 9.720 | 9.720 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 332 | ALA | 0 | 0.017 | 0.015 | 31.413 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 333 | LEU | 0 | -0.061 | -0.027 | 33.080 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 334 | CYS | 0 | -0.057 | -0.036 | 28.548 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 335 | LYS | 1 | 0.850 | 0.937 | 27.836 | 10.642 | 10.642 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 336 | GLY | 0 | 0.071 | 0.037 | 29.854 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 337 | CYS | 0 | -0.093 | -0.017 | 31.963 | 0.381 | 0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 338 | ARG | 1 | 0.773 | 0.876 | 35.123 | 8.874 | 8.874 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 339 | CYS | 0 | -0.047 | -0.013 | 38.366 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 340 | LEU | 0 | 0.065 | 0.024 | 37.935 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 341 | GLU | -1 | -0.768 | -0.860 | 41.795 | -7.000 | -7.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 342 | LEU | 0 | 0.016 | 0.020 | 44.466 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 343 | ASP | -1 | -0.802 | -0.858 | 47.138 | -6.514 | -6.514 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 344 | CYS | 0 | -0.082 | -0.046 | 49.961 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 345 | TRP | 0 | 0.042 | 0.002 | 51.650 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 346 | ASP | -1 | -0.815 | -0.883 | 54.950 | -5.466 | -5.466 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 347 | GLY | 0 | 0.025 | 0.015 | 55.422 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 348 | PRO | 0 | 0.016 | -0.007 | 55.207 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 349 | ASN | 0 | -0.030 | -0.023 | 57.342 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 350 | GLN | 0 | 0.013 | 0.008 | 59.397 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 351 | GLU | -1 | -0.766 | -0.846 | 52.887 | -6.086 | -6.086 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 352 | PRO | 0 | -0.006 | 0.007 | 53.283 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 353 | ILE | 0 | -0.034 | -0.022 | 50.795 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 354 | ILE | 0 | -0.031 | -0.020 | 46.282 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 355 | TYR | 0 | -0.011 | -0.007 | 47.603 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 356 | HIS | 0 | 0.028 | 0.029 | 47.542 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 357 | GLY | 0 | 0.046 | 0.010 | 49.452 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 358 | TYR | 0 | -0.049 | -0.036 | 53.310 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 359 | THR | 0 | -0.037 | 0.003 | 50.290 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 360 | PHE | 0 | -0.004 | -0.022 | 50.373 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 361 | THR | 0 | 0.015 | 0.033 | 46.037 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 362 | SER | 0 | -0.009 | 0.000 | 44.875 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 363 | LYS | 1 | 0.828 | 0.931 | 46.932 | 6.323 | 6.323 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 364 | ILE | 0 | -0.005 | 0.014 | 43.459 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 365 | LEU | 0 | 0.039 | 0.015 | 47.160 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 366 | PHE | 0 | 0.023 | 0.002 | 47.159 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 367 | CYS | 0 | -0.038 | -0.025 | 47.524 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 368 | ASP | -1 | -0.796 | -0.900 | 44.206 | -7.095 | -7.095 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 369 | VAL | 0 | -0.006 | 0.004 | 42.956 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 370 | LEU | 0 | 0.002 | 0.003 | 42.740 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 371 | ARG | 1 | 0.844 | 0.908 | 42.835 | 6.706 | 6.706 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 372 | ALA | 0 | 0.006 | 0.005 | 38.914 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 373 | ILE | 0 | 0.008 | -0.004 | 38.398 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 374 | ARG | 1 | 0.828 | 0.884 | 39.315 | 7.420 | 7.420 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 375 | ASP | -1 | -0.841 | -0.876 | 37.001 | -8.165 | -8.165 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 376 | TYR | 0 | -0.002 | -0.028 | 31.310 | -0.460 | -0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 377 | ALA | 0 | 0.007 | 0.026 | 34.984 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 378 | PHE | 0 | 0.013 | -0.001 | 35.437 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 379 | LYS | 1 | 0.824 | 0.916 | 30.799 | 9.369 | 9.369 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 380 | ALA | 0 | 0.038 | 0.030 | 29.457 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 381 | SER | 0 | 0.006 | -0.015 | 30.456 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 382 | PRO | 0 | -0.008 | 0.007 | 33.187 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 383 | TYR | 0 | -0.007 | -0.021 | 34.976 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 384 | PRO | 0 | 0.009 | 0.031 | 38.218 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 385 | VAL | 0 | 0.027 | 0.021 | 39.499 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 386 | ILE | 0 | -0.015 | -0.015 | 41.310 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 387 | LEU | 0 | 0.028 | 0.013 | 42.929 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 388 | SER | 0 | -0.008 | -0.022 | 45.463 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 389 | LEU | 0 | 0.013 | 0.011 | 47.379 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 390 | GLU | -1 | -0.913 | -0.950 | 50.064 | -6.094 | -6.094 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 391 | ASN | 0 | -0.024 | -0.029 | 52.334 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 392 | HIS | 1 | 0.815 | 0.910 | 53.424 | 6.006 | 6.006 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 393 | CYS | 0 | -0.012 | 0.039 | 56.064 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 394 | SER | 0 | 0.001 | -0.032 | 58.491 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 395 | LEU | 0 | -0.016 | -0.018 | 60.966 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 396 | GLU | -1 | -0.817 | -0.905 | 62.158 | -5.110 | -5.110 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 397 | GLN | 0 | 0.077 | 0.047 | 57.648 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 398 | GLN | 0 | -0.010 | -0.019 | 57.148 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 399 | ARG | 1 | 0.783 | 0.888 | 57.447 | 4.946 | 4.946 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 400 | VAL | 0 | 0.008 | 0.016 | 55.054 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 401 | MET | 0 | -0.016 | 0.000 | 52.436 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 402 | ALA | 0 | 0.012 | -0.001 | 53.163 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 403 | ARG | 1 | 0.874 | 0.929 | 54.581 | 5.277 | 5.277 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 404 | HIS | 0 | 0.002 | -0.026 | 50.714 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 405 | LEU | 0 | -0.012 | -0.011 | 48.789 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 406 | ARG | 1 | 0.838 | 0.884 | 49.910 | 5.781 | 5.781 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 407 | ALA | 0 | -0.030 | -0.011 | 51.260 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 408 | ILE | 0 | -0.063 | -0.019 | 45.566 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 409 | LEU | 0 | 0.003 | -0.001 | 44.367 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 410 | GLY | 0 | 0.034 | 0.024 | 46.628 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 411 | PRO | 0 | -0.006 | -0.006 | 46.489 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 412 | ILE | 0 | 0.035 | 0.025 | 41.914 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 413 | LEU | 0 | -0.033 | -0.012 | 45.469 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 414 | LEU | 0 | -0.039 | -0.006 | 48.125 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 415 | ASP | -1 | -0.843 | -0.917 | 49.856 | -5.960 | -5.960 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 416 | GLN | 0 | 0.001 | -0.003 | 53.432 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 417 | PRO | 0 | -0.013 | -0.012 | 53.412 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 418 | LEU | 0 | -0.005 | -0.005 | 48.947 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 419 | ASP | -1 | -0.829 | -0.918 | 53.666 | -5.527 | -5.527 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 420 | GLY | 0 | 0.004 | 0.012 | 54.657 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 421 | VAL | 0 | -0.078 | -0.028 | 51.433 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 422 | THR | 0 | -0.028 | -0.030 | 54.623 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | B | 423 | THR | 0 | 0.012 | -0.004 | 56.143 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | B | 424 | SER | 0 | -0.048 | -0.038 | 52.020 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | B | 425 | LEU | 0 | -0.028 | -0.004 | 48.711 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | B | 426 | PRO | 0 | 0.033 | 0.022 | 48.059 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | B | 427 | SER | 0 | 0.027 | 0.029 | 44.560 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | B | 428 | PRO | 0 | -0.015 | -0.018 | 40.288 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | B | 429 | GLU | -1 | -0.780 | -0.859 | 39.317 | -8.281 | -8.281 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | B | 430 | GLN | 0 | 0.001 | -0.004 | 42.310 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | B | 431 | LEU | 0 | -0.028 | -0.010 | 43.990 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 432 | LYS | 1 | 0.836 | 0.908 | 38.298 | 8.063 | 8.063 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 433 | GLY | 0 | -0.030 | -0.006 | 39.910 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 434 | LYS | 1 | 0.802 | 0.892 | 41.179 | 7.039 | 7.039 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 435 | ILE | 0 | 0.000 | 0.010 | 42.067 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 436 | LEU | 0 | 0.011 | 0.001 | 44.638 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 437 | LEU | 0 | 0.011 | 0.007 | 46.870 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 438 | LYS | 1 | 0.902 | 0.966 | 48.640 | 6.605 | 6.605 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | B | 439 | GLY | 0 | 0.035 | 0.001 | 50.538 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | B | 440 | LYS | 1 | 0.801 | 0.903 | 53.777 | 5.752 | 5.752 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 441 | LYS | 1 | 0.871 | 0.929 | 57.515 | 5.495 | 5.495 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 442 | LEU | 0 | -0.010 | -0.012 | 59.688 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | B | 443 | GLY | 0 | 0.011 | 0.017 | 62.572 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | B | 444 | GLY | 0 | -0.062 | -0.026 | 64.070 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | B | 445 | LEU | 0 | 0.012 | 0.012 | 65.004 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | B | 485 | LYS | 1 | 0.968 | 0.965 | 65.769 | 4.738 | 4.738 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | B | 486 | LEU | 0 | 0.012 | 0.013 | 66.744 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | B | 487 | LYS | 1 | 0.959 | 0.977 | 63.091 | 5.084 | 5.084 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | B | 488 | LEU | 0 | -0.001 | 0.019 | 58.360 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | B | 489 | VAL | 0 | 0.036 | 0.019 | 60.437 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | B | 490 | PRO | 0 | 0.016 | -0.011 | 61.104 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | B | 491 | GLU | -1 | -0.773 | -0.891 | 59.203 | -5.237 | -5.237 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | B | 492 | LEU | 0 | 0.027 | 0.018 | 54.689 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | B | 493 | SER | 0 | -0.030 | -0.026 | 56.630 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | B | 494 | ASP | -1 | -0.895 | -0.956 | 58.145 | -5.341 | -5.341 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | B | 495 | MET | 0 | 0.003 | 0.033 | 53.351 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | B | 496 | ILE | 0 | -0.058 | -0.003 | 53.075 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | B | 497 | ILE | 0 | -0.039 | -0.012 | 52.542 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | B | 498 | TYR | 0 | 0.053 | 0.017 | 50.730 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | B | 499 | CYS | 0 | 0.001 | 0.004 | 49.048 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | B | 500 | LYS | 1 | 0.917 | 0.947 | 51.692 | 5.397 | 5.397 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | B | 501 | SER | 0 | 0.011 | 0.017 | 53.221 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | B | 502 | VAL | 0 | -0.022 | -0.016 | 54.670 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | B | 503 | HIS | 0 | 0.008 | -0.004 | 56.101 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | B | 504 | PHE | 0 | 0.002 | -0.006 | 55.435 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | B | 505 | GLY | 0 | 0.046 | 0.014 | 57.560 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | B | 506 | GLY | 0 | -0.017 | 0.002 | 59.095 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | B | 507 | PHE | 0 | 0.033 | 0.020 | 53.508 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | B | 508 | SER | 0 | -0.055 | -0.031 | 58.360 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | B | 509 | SER | 0 | 0.066 | 0.034 | 59.359 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | B | 510 | PRO | 0 | -0.008 | -0.012 | 61.425 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | B | 511 | GLY | 0 | 0.027 | 0.006 | 64.845 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | B | 512 | THR | 0 | -0.061 | -0.021 | 64.970 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | B | 513 | SER | 0 | -0.056 | -0.013 | 61.226 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | B | 514 | GLY | 0 | 0.119 | 0.017 | 60.340 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | B | 515 | GLN | 0 | -0.108 | -0.024 | 53.616 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | B | 516 | ALA | 0 | 0.047 | 0.024 | 57.631 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | B | 517 | PHE | 0 | 0.071 | 0.023 | 53.266 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | B | 518 | TYR | 0 | -0.036 | 0.000 | 52.795 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | B | 519 | GLU | -1 | -0.843 | -0.909 | 54.476 | -5.486 | -5.486 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | B | 520 | MET | 0 | -0.018 | 0.007 | 47.041 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | B | 521 | ALA | 0 | 0.023 | 0.028 | 51.992 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | B | 522 | SER | 0 | -0.046 | -0.043 | 50.427 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | B | 523 | PHE | 0 | -0.036 | -0.021 | 49.427 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | B | 524 | SER | 0 | 0.086 | 0.055 | 48.706 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | B | 525 | GLU | -1 | -0.709 | -0.838 | 44.799 | -7.220 | -7.220 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | B | 526 | SER | 0 | 0.025 | 0.009 | 46.981 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | B | 527 | ARG | 1 | 0.856 | 0.938 | 50.071 | 5.927 | 5.927 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | B | 528 | ALA | 0 | 0.047 | 0.023 | 47.653 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | B | 529 | LEU | 0 | 0.034 | 0.011 | 45.048 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | B | 530 | ARG | 1 | 0.832 | 0.885 | 48.975 | 5.711 | 5.711 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | B | 531 | LEU | 0 | 0.009 | 0.006 | 52.568 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | B | 532 | LEU | 0 | -0.019 | -0.005 | 46.610 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | B | 533 | GLN | 0 | -0.005 | 0.010 | 50.823 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | B | 534 | GLU | -1 | -0.834 | -0.884 | 52.689 | -5.606 | -5.606 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | B | 535 | SER | 0 | -0.025 | -0.018 | 54.637 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | B | 536 | GLY | 0 | 0.003 | 0.015 | 51.201 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | B | 537 | ASN | 0 | -0.014 | -0.001 | 51.322 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | B | 538 | GLY | 0 | 0.031 | 0.018 | 52.363 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | B | 539 | PHE | 0 | -0.052 | -0.023 | 49.939 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | B | 540 | VAL | 0 | 0.009 | 0.007 | 47.427 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | B | 541 | ARG | 1 | 0.855 | 0.910 | 49.600 | 5.813 | 5.813 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | B | 542 | HIS | 0 | 0.003 | 0.005 | 52.291 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | B | 543 | ASN | 0 | -0.029 | -0.013 | 47.390 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | B | 544 | VAL | 0 | -0.002 | 0.013 | 47.918 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | B | 545 | SER | 0 | 0.015 | 0.000 | 49.631 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | B | 546 | CYS | 0 | -0.072 | -0.005 | 51.417 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | B | 547 | LEU | 0 | 0.022 | 0.016 | 46.032 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | B | 548 | SER | 0 | -0.011 | -0.040 | 47.614 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | B | 549 | ARG | 1 | 0.778 | 0.880 | 45.920 | 6.725 | 6.725 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | B | 550 | ILE | 0 | -0.021 | -0.030 | 44.209 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | B | 551 | TYR | 0 | -0.011 | -0.001 | 44.479 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | B | 552 | PRO | 0 | 0.024 | 0.009 | 42.504 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | B | 553 | ALA | 0 | -0.040 | -0.020 | 45.169 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | B | 554 | GLY | 0 | 0.012 | -0.003 | 47.553 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | B | 555 | TRP | 0 | 0.013 | 0.006 | 43.876 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | B | 556 | ARG | 1 | 0.800 | 0.898 | 41.322 | 7.557 | 7.557 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | B | 557 | THR | 0 | 0.040 | -0.004 | 44.655 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | B | 558 | ASP | -1 | -0.818 | -0.884 | 41.814 | -7.680 | -7.680 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | B | 559 | SER | 0 | -0.010 | -0.017 | 39.905 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | B | 560 | SER | 0 | -0.056 | -0.013 | 38.920 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | B | 561 | ASN | 0 | 0.015 | 0.003 | 35.779 | 0.322 | 0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | B | 562 | TYR | 0 | -0.022 | -0.026 | 39.199 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | B | 563 | SER | 0 | 0.041 | 0.008 | 37.215 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | B | 564 | PRO | 0 | 0.010 | 0.007 | 35.544 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | B | 565 | VAL | 0 | 0.045 | 0.029 | 35.431 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | B | 566 | GLU | -1 | -0.705 | -0.807 | 38.362 | -7.121 | -7.121 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | B | 567 | MET | 0 | -0.061 | -0.021 | 41.708 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | B | 568 | TRP | 0 | 0.053 | 0.023 | 33.966 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | B | 569 | ASN | 0 | -0.003 | -0.014 | 40.434 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | B | 570 | GLY | 0 | 0.003 | -0.015 | 42.699 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | B | 571 | GLY | 0 | 0.010 | 0.009 | 44.079 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | B | 572 | CYS | 0 | -0.077 | -0.027 | 44.335 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | B | 573 | GLN | 0 | 0.056 | 0.025 | 42.020 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | B | 574 | ILE | 0 | -0.004 | 0.000 | 41.526 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | B | 575 | VAL | 0 | 0.015 | 0.011 | 39.939 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | B | 576 | ALA | 0 | 0.024 | 0.032 | 39.870 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | B | 577 | LEU | 0 | 0.009 | 0.002 | 36.091 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | B | 578 | ASN | 0 | 0.039 | 0.017 | 38.638 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | B | 579 | PHE | 0 | 0.048 | -0.007 | 32.784 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | B | 580 | GLN | 0 | -0.018 | 0.007 | 33.288 | -0.477 | -0.477 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | B | 581 | THR | 0 | -0.043 | -0.038 | 33.469 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | B | 582 | PRO | 0 | -0.018 | -0.009 | 29.272 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | B | 583 | GLY | 0 | 0.027 | 0.017 | 31.263 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | B | 584 | PRO | 0 | 0.026 | 0.009 | 30.601 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | B | 585 | GLU | -1 | -0.880 | -0.939 | 31.667 | -9.281 | -9.281 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | B | 586 | MET | 0 | -0.005 | 0.005 | 31.364 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | B | 587 | ASP | -1 | -0.825 | -0.899 | 27.461 | -11.845 | -11.845 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | B | 588 | VAL | 0 | 0.023 | 0.004 | 28.566 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | B | 589 | TYR | 0 | -0.050 | -0.031 | 31.013 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | B | 590 | LEU | 0 | -0.014 | -0.022 | 28.043 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | B | 591 | GLY | 0 | 0.011 | 0.009 | 26.853 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | B | 592 | CYS | 0 | -0.030 | -0.019 | 27.878 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | B | 593 | PHE | 0 | -0.024 | -0.021 | 30.844 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | B | 594 | GLN | 0 | 0.010 | 0.017 | 24.737 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | B | 595 | ASP | -1 | -0.748 | -0.860 | 27.374 | -10.563 | -10.563 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | B | 596 | ASN | 0 | -0.036 | -0.053 | 29.295 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | B | 597 | GLY | 0 | 0.018 | 0.021 | 27.387 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | B | 598 | GLY | 0 | 0.001 | 0.015 | 28.243 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | B | 599 | CYS | 0 | -0.074 | -0.029 | 28.976 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | B | 600 | GLY | 0 | 0.050 | 0.035 | 32.457 | 0.335 | 0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | B | 601 | TYR | 0 | -0.067 | -0.057 | 34.380 | 0.373 | 0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | B | 602 | VAL | 0 | 0.039 | 0.029 | 33.211 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | B | 603 | LEU | 0 | -0.025 | -0.015 | 35.989 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | B | 604 | LYS | 1 | 0.832 | 0.937 | 38.178 | 7.135 | 7.135 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | B | 605 | PRO | 0 | 0.079 | 0.033 | 38.825 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | B | 606 | ALA | 0 | 0.026 | 0.014 | 41.065 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | B | 607 | PHE | 0 | 0.026 | 0.010 | 41.297 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | B | 608 | LEU | 0 | -0.026 | -0.006 | 42.233 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | B | 609 | ARG | 1 | 0.829 | 0.911 | 42.153 | 7.451 | 7.451 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | B | 610 | ASP | -1 | -0.779 | -0.871 | 47.129 | -6.105 | -6.105 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | B | 611 | PRO | 0 | -0.010 | -0.007 | 50.238 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | B | 612 | ASN | 0 | -0.042 | -0.034 | 53.137 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | B | 613 | THR | 0 | -0.016 | 0.006 | 48.792 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | B | 614 | THR | 0 | 0.012 | -0.010 | 51.936 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | B | 615 | PHE | 0 | -0.026 | -0.001 | 43.878 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | B | 616 | ASN | 0 | 0.055 | 0.002 | 49.065 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
373 | B | 617 | SER | 0 | -0.009 | -0.027 | 44.140 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
374 | B | 618 | ARG | 1 | 0.737 | 0.845 | 46.317 | 6.678 | 6.678 | 0.000 | 0.000 | 0.000 | 0.000 |
375 | B | 619 | ALA | 0 | -0.050 | -0.026 | 49.004 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
376 | B | 620 | LEU | 0 | 0.001 | 0.020 | 44.351 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
377 | B | 621 | THR | 0 | 0.019 | 0.010 | 48.723 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
378 | B | 622 | GLN | 0 | 0.066 | 0.023 | 48.207 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
379 | B | 623 | GLY | 0 | 0.020 | 0.005 | 48.283 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
380 | B | 624 | PRO | 0 | -0.035 | -0.025 | 45.895 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
381 | B | 625 | TRP | 0 | -0.014 | -0.007 | 43.006 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
382 | B | 626 | TRP | 0 | -0.047 | -0.018 | 42.361 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
383 | B | 627 | ARG | 1 | 0.881 | 0.929 | 39.909 | 7.969 | 7.969 | 0.000 | 0.000 | 0.000 | 0.000 |
384 | B | 628 | PRO | 0 | -0.005 | -0.009 | 39.434 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
385 | B | 629 | GLU | -1 | -0.856 | -0.913 | 34.974 | -9.133 | -9.133 | 0.000 | 0.000 | 0.000 | 0.000 |
386 | B | 630 | ARG | 1 | 0.806 | 0.882 | 34.506 | 8.648 | 8.648 | 0.000 | 0.000 | 0.000 | 0.000 |
387 | B | 631 | LEU | 0 | -0.022 | 0.013 | 27.776 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
388 | B | 632 | ARG | 1 | 0.835 | 0.897 | 28.883 | 9.932 | 9.932 | 0.000 | 0.000 | 0.000 | 0.000 |
389 | B | 633 | VAL | 0 | 0.020 | -0.002 | 23.932 | -0.372 | -0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
390 | B | 634 | ARG | 1 | 0.835 | 0.917 | 20.905 | 14.041 | 14.041 | 0.000 | 0.000 | 0.000 | 0.000 |
391 | B | 635 | ILE | 0 | 0.046 | 0.018 | 20.261 | -0.725 | -0.725 | 0.000 | 0.000 | 0.000 | 0.000 |
392 | B | 636 | ILE | 0 | -0.043 | -0.010 | 17.359 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
393 | B | 637 | SER | 0 | -0.008 | -0.041 | 13.870 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
394 | B | 638 | GLY | 0 | 0.035 | 0.031 | 14.626 | 0.684 | 0.684 | 0.000 | 0.000 | 0.000 | 0.000 |
395 | B | 639 | GLN | 0 | -0.006 | 0.002 | 9.509 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
396 | B | 640 | GLN | 0 | -0.047 | -0.028 | 6.120 | -4.467 | -4.467 | 0.000 | 0.000 | 0.000 | 0.000 |
397 | B | 641 | LEU | 0 | 0.014 | 0.022 | 10.938 | 0.650 | 0.650 | 0.000 | 0.000 | 0.000 | 0.000 |
398 | B | 642 | PRO | 0 | -0.038 | -0.008 | 14.669 | -0.473 | -0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
399 | B | 643 | LYS | 1 | 0.964 | 0.979 | 14.088 | 20.983 | 20.983 | 0.000 | 0.000 | 0.000 | 0.000 |
400 | B | 644 | VAL | 0 | 0.051 | 0.026 | 18.728 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
401 | B | 645 | ASN | 0 | 0.005 | -0.002 | 22.179 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
402 | B | 646 | LYS | 1 | 0.830 | 0.898 | 21.064 | 13.281 | 13.281 | 0.000 | 0.000 | 0.000 | 0.000 |
403 | B | 647 | ASN | 0 | -0.030 | -0.004 | 24.751 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
404 | B | 648 | LYS | 1 | 0.861 | 0.931 | 26.614 | 11.178 | 11.178 | 0.000 | 0.000 | 0.000 | 0.000 |
405 | B | 649 | ASN | 0 | 0.035 | 0.014 | 23.657 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
406 | B | 650 | SER | 0 | -0.064 | -0.034 | 21.323 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
407 | B | 651 | ILE | 0 | -0.019 | 0.016 | 18.744 | -1.071 | -1.071 | 0.000 | 0.000 | 0.000 | 0.000 |
408 | B | 652 | VAL | 0 | -0.011 | -0.015 | 18.850 | 0.466 | 0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
409 | B | 653 | ASP | -1 | -0.720 | -0.842 | 20.572 | -13.321 | -13.321 | 0.000 | 0.000 | 0.000 | 0.000 |
410 | B | 654 | PRO | 0 | -0.023 | 0.001 | 18.648 | 0.505 | 0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
411 | B | 655 | LYS | 1 | 0.846 | 0.924 | 21.831 | 11.545 | 11.545 | 0.000 | 0.000 | 0.000 | 0.000 |
412 | B | 656 | VAL | 0 | 0.016 | 0.003 | 20.646 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
413 | B | 657 | ILE | 0 | -0.058 | -0.028 | 23.699 | 0.510 | 0.510 | 0.000 | 0.000 | 0.000 | 0.000 |
414 | B | 658 | VAL | 0 | -0.001 | -0.007 | 24.687 | -0.476 | -0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
415 | B | 659 | GLU | -1 | -0.821 | -0.890 | 27.252 | -9.926 | -9.926 | 0.000 | 0.000 | 0.000 | 0.000 |
416 | B | 660 | ILE | 0 | 0.001 | 0.013 | 29.766 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
417 | B | 661 | HIS | 0 | -0.030 | -0.029 | 31.705 | 0.492 | 0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
418 | B | 662 | GLY | 0 | 0.073 | 0.019 | 34.646 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
419 | B | 663 | VAL | 0 | 0.023 | 0.031 | 37.403 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
420 | B | 664 | GLY | 0 | 0.000 | -0.008 | 40.406 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
421 | B | 665 | ARG | 1 | 0.852 | 0.924 | 42.111 | 7.353 | 7.353 | 0.000 | 0.000 | 0.000 | 0.000 |
422 | B | 666 | ASP | -1 | -0.722 | -0.832 | 37.307 | -8.186 | -8.186 | 0.000 | 0.000 | 0.000 | 0.000 |
423 | B | 667 | THR | 0 | -0.063 | -0.015 | 36.555 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
424 | B | 668 | GLY | 0 | 0.017 | 0.005 | 35.364 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
425 | B | 669 | SER | 0 | -0.015 | -0.012 | 31.667 | -0.354 | -0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
426 | B | 670 | ARG | 1 | 0.861 | 0.931 | 29.601 | 9.807 | 9.807 | 0.000 | 0.000 | 0.000 | 0.000 |
427 | B | 671 | GLN | 0 | 0.024 | 0.013 | 27.903 | -0.451 | -0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
428 | B | 672 | THR | 0 | -0.009 | -0.003 | 23.574 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
429 | B | 673 | ALA | 0 | 0.011 | 0.002 | 26.303 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
430 | B | 674 | VAL | 0 | 0.000 | -0.001 | 25.029 | -0.483 | -0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
431 | B | 675 | ILE | 0 | -0.049 | -0.006 | 19.159 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
432 | B | 676 | THR | 0 | -0.016 | -0.035 | 21.968 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
433 | B | 677 | ASN | 0 | -0.091 | -0.074 | 20.569 | -0.401 | -0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
434 | B | 678 | ASN | 0 | 0.002 | -0.003 | 14.402 | -1.469 | -1.469 | 0.000 | 0.000 | 0.000 | 0.000 |
435 | B | 679 | GLY | 0 | 0.068 | 0.037 | 16.101 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
436 | B | 680 | PHE | 0 | -0.059 | -0.026 | 6.720 | -0.832 | -0.832 | 0.000 | 0.000 | 0.000 | 0.000 |
437 | B | 681 | ASN | 0 | 0.036 | 0.007 | 10.801 | -1.576 | -1.576 | 0.000 | 0.000 | 0.000 | 0.000 |
438 | B | 682 | PRO | 0 | 0.005 | 0.037 | 12.909 | 0.851 | 0.851 | 0.000 | 0.000 | 0.000 | 0.000 |
439 | B | 683 | ARG | 1 | 0.887 | 0.902 | 16.112 | 15.209 | 15.209 | 0.000 | 0.000 | 0.000 | 0.000 |
440 | B | 684 | TRP | 0 | -0.038 | -0.022 | 17.877 | 0.426 | 0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
441 | B | 685 | ASP | -1 | -0.825 | -0.889 | 20.020 | -14.704 | -14.704 | 0.000 | 0.000 | 0.000 | 0.000 |
442 | B | 686 | MET | 0 | 0.000 | 0.026 | 22.135 | 0.634 | 0.634 | 0.000 | 0.000 | 0.000 | 0.000 |
443 | B | 687 | GLU | -1 | -0.906 | -0.962 | 24.945 | -11.615 | -11.615 | 0.000 | 0.000 | 0.000 | 0.000 |
444 | B | 688 | PHE | 0 | -0.015 | -0.008 | 26.147 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
445 | B | 689 | GLU | -1 | -0.740 | -0.847 | 29.471 | -9.254 | -9.254 | 0.000 | 0.000 | 0.000 | 0.000 |
446 | B | 690 | PHE | 0 | -0.031 | -0.028 | 29.001 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
447 | B | 691 | GLU | -1 | -0.868 | -0.945 | 34.107 | -7.943 | -7.943 | 0.000 | 0.000 | 0.000 | 0.000 |
448 | B | 692 | VAL | 0 | -0.016 | 0.002 | 34.242 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
449 | B | 693 | THR | 0 | -0.022 | -0.028 | 37.488 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
450 | B | 694 | VAL | 0 | -0.053 | -0.035 | 39.697 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
451 | B | 695 | PRO | 0 | 0.076 | 0.039 | 35.219 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
452 | B | 696 | ASP | -1 | -0.864 | -0.923 | 35.396 | -8.637 | -8.637 | 0.000 | 0.000 | 0.000 | 0.000 |
453 | B | 697 | LEU | 0 | -0.074 | -0.037 | 37.340 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
454 | B | 698 | ALA | 0 | -0.029 | 0.002 | 34.063 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
455 | B | 699 | LEU | 0 | -0.025 | -0.019 | 30.495 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
456 | B | 700 | VAL | 0 | 0.012 | 0.009 | 26.657 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
457 | B | 701 | ARG | 1 | 0.806 | 0.881 | 26.509 | 10.715 | 10.715 | 0.000 | 0.000 | 0.000 | 0.000 |
458 | B | 702 | PHE | 0 | 0.035 | 0.013 | 22.166 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
459 | B | 703 | MET | 0 | -0.052 | -0.029 | 23.799 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
460 | B | 704 | VAL | 0 | 0.020 | 0.011 | 19.552 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
461 | B | 705 | GLU | -1 | -0.751 | -0.864 | 22.769 | -10.805 | -10.805 | 0.000 | 0.000 | 0.000 | 0.000 |
462 | B | 706 | ASP | -1 | -0.796 | -0.911 | 23.049 | -14.058 | -14.058 | 0.000 | 0.000 | 0.000 | 0.000 |
463 | B | 707 | TYR | 0 | -0.024 | -0.023 | 24.206 | 0.664 | 0.664 | 0.000 | 0.000 | 0.000 | 0.000 |
464 | B | 708 | ASP | -1 | -0.737 | -0.877 | 27.206 | -10.258 | -10.258 | 0.000 | 0.000 | 0.000 | 0.000 |
465 | B | 709 | SER | 0 | -0.018 | -0.004 | 30.179 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
466 | B | 710 | SER | 0 | -0.082 | -0.058 | 33.487 | 0.331 | 0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
467 | B | 711 | SER | 0 | -0.042 | -0.009 | 32.059 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
468 | B | 712 | LYS | 1 | 0.800 | 0.902 | 30.251 | 10.397 | 10.397 | 0.000 | 0.000 | 0.000 | 0.000 |
469 | B | 713 | ASN | 0 | 0.004 | -0.016 | 27.919 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
470 | B | 714 | ASP | -1 | -0.808 | -0.871 | 25.327 | -11.329 | -11.329 | 0.000 | 0.000 | 0.000 | 0.000 |
471 | B | 715 | PHE | 0 | -0.019 | -0.018 | 23.750 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
472 | B | 716 | ILE | 0 | -0.021 | -0.009 | 18.963 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
473 | B | 717 | GLY | 0 | 0.016 | -0.011 | 20.423 | -0.649 | -0.649 | 0.000 | 0.000 | 0.000 | 0.000 |
474 | B | 718 | GLN | 0 | -0.058 | -0.001 | 21.485 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
475 | B | 719 | SER | 0 | 0.031 | 0.004 | 19.961 | -0.427 | -0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
476 | B | 720 | THR | 0 | -0.013 | -0.012 | 22.490 | 0.411 | 0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
477 | B | 721 | ILE | 0 | -0.018 | -0.005 | 22.018 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
478 | B | 722 | PRO | 0 | 0.031 | 0.019 | 26.507 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
479 | B | 723 | TRP | 0 | 0.067 | 0.029 | 28.947 | -0.439 | -0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
480 | B | 724 | ASN | 0 | -0.035 | -0.034 | 29.810 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
481 | B | 725 | SER | 0 | -0.010 | -0.003 | 26.697 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
482 | B | 726 | LEU | 0 | -0.044 | -0.016 | 23.951 | -0.700 | -0.700 | 0.000 | 0.000 | 0.000 | 0.000 |
483 | B | 727 | LYS | 1 | 0.804 | 0.902 | 22.760 | 13.116 | 13.116 | 0.000 | 0.000 | 0.000 | 0.000 |
484 | B | 728 | GLN | 0 | 0.046 | 0.021 | 23.347 | -0.431 | -0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
485 | B | 729 | GLY | 0 | 0.074 | 0.043 | 22.257 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
486 | B | 730 | TYR | 0 | -0.093 | -0.076 | 17.156 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
487 | B | 731 | ARG | 1 | 0.772 | 0.886 | 16.861 | 14.895 | 14.895 | 0.000 | 0.000 | 0.000 | 0.000 |
488 | B | 732 | HIS | 0 | 0.008 | -0.004 | 11.427 | -1.426 | -1.426 | 0.000 | 0.000 | 0.000 | 0.000 |
489 | B | 733 | VAL | 0 | -0.008 | -0.004 | 15.205 | 0.775 | 0.775 | 0.000 | 0.000 | 0.000 | 0.000 |
490 | B | 734 | HIS | 0 | 0.033 | 0.019 | 11.974 | 1.114 | 1.114 | 0.000 | 0.000 | 0.000 | 0.000 |
491 | B | 735 | LEU | 0 | -0.035 | 0.002 | 15.772 | 1.347 | 1.347 | 0.000 | 0.000 | 0.000 | 0.000 |
492 | B | 736 | LEU | 0 | -0.027 | -0.005 | 17.691 | -0.693 | -0.693 | 0.000 | 0.000 | 0.000 | 0.000 |
493 | B | 737 | SER | 0 | 0.001 | -0.025 | 20.514 | 0.409 | 0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
494 | B | 738 | LYS | 1 | 0.895 | 0.931 | 21.944 | 11.039 | 11.039 | 0.000 | 0.000 | 0.000 | 0.000 |
495 | B | 739 | ASN | 0 | -0.048 | -0.033 | 23.127 | 0.554 | 0.554 | 0.000 | 0.000 | 0.000 | 0.000 |
496 | B | 740 | GLY | 0 | 0.018 | 0.009 | 24.802 | 0.462 | 0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
497 | B | 741 | ASP | -1 | -0.844 | -0.894 | 21.223 | -13.518 | -13.518 | 0.000 | 0.000 | 0.000 | 0.000 |
498 | B | 742 | GLN | 0 | -0.023 | -0.013 | 14.407 | 0.457 | 0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
499 | B | 743 | HIS | 0 | -0.019 | -0.010 | 15.207 | -0.718 | -0.718 | 0.000 | 0.000 | 0.000 | 0.000 |
500 | B | 744 | PRO | 0 | -0.020 | -0.012 | 11.595 | -0.540 | -0.540 | 0.000 | 0.000 | 0.000 | 0.000 |
501 | B | 745 | SER | 0 | -0.005 | -0.018 | 8.728 | -1.806 | -1.806 | 0.000 | 0.000 | 0.000 | 0.000 |
502 | B | 746 | ALA | 0 | -0.049 | 0.010 | 10.306 | -1.049 | -1.049 | 0.000 | 0.000 | 0.000 | 0.000 |
503 | B | 747 | THR | 0 | -0.026 | -0.027 | 11.583 | 0.555 | 0.555 | 0.000 | 0.000 | 0.000 | 0.000 |
504 | B | 748 | LEU | 0 | 0.012 | 0.010 | 13.673 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
505 | B | 749 | PHE | 0 | 0.001 | -0.012 | 13.522 | -0.572 | -0.572 | 0.000 | 0.000 | 0.000 | 0.000 |
506 | B | 750 | VAL | 0 | -0.001 | -0.012 | 15.545 | 0.905 | 0.905 | 0.000 | 0.000 | 0.000 | 0.000 |
507 | B | 751 | LYS | 1 | 0.837 | 0.915 | 18.842 | 13.401 | 13.401 | 0.000 | 0.000 | 0.000 | 0.000 |
508 | B | 752 | ILE | 0 | -0.002 | 0.015 | 21.560 | 0.498 | 0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
509 | B | 753 | SER | 0 | -0.027 | -0.010 | 24.364 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
510 | B | 754 | ILE | 0 | 0.054 | 0.019 | 27.780 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
511 | B | 755 | GLN | 0 | -0.082 | -0.027 | 31.026 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
512 | B | 756 | ASP | -1 | -0.914 | -0.951 | 34.339 | -8.444 | -8.444 | 0.000 | 0.000 | 0.000 | 0.000 |