FMODB ID: RY1V8
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 | OptH |
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 | -10348507.628385 |
---|---|
FMO2-HF: Nuclear repulsion | 10145101.155591 |
FMO2-HF: Total energy | -203406.472795 |
FMO2-MP2: Total energy | -203996.212256 |
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. |
-41.528 | -38.309 | 5.486 | -3.698 | -5.008 | -0.011 |
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 | -0.023 | -0.005 | 3.657 | 0.480 | 2.201 | 0.002 | -0.719 | -1.004 | 0.001 |
4 | B | 209 | THR | 0 | -0.082 | -0.034 | 2.092 | -5.272 | -4.104 | 5.482 | -2.915 | -3.735 | -0.012 |
5 | B | 210 | GLN | 0 | 0.031 | 0.037 | 3.709 | -2.637 | -2.307 | 0.002 | -0.064 | -0.269 | 0.000 |
6 | B | 211 | ARG | 1 | 0.851 | 0.899 | 5.689 | 29.223 | 29.223 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 212 | ALA | 0 | 0.080 | 0.049 | 9.128 | 0.691 | 0.691 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 213 | GLU | -1 | -0.750 | -0.863 | 12.078 | -21.925 | -21.925 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 214 | ILE | 0 | -0.069 | -0.025 | 9.795 | 0.838 | 0.838 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 215 | ASP | -1 | -0.832 | -0.918 | 9.655 | -24.803 | -24.803 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 216 | ARG | 1 | 0.955 | 0.991 | 12.346 | 15.290 | 15.290 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 217 | ALA | 0 | -0.026 | -0.028 | 15.175 | 0.828 | 0.828 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 218 | PHE | 0 | 0.000 | 0.000 | 13.129 | 0.481 | 0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 219 | GLU | -1 | -0.879 | -0.937 | 14.168 | -16.815 | -16.815 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 220 | GLU | -1 | -0.949 | -0.971 | 17.186 | -13.164 | -13.164 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 221 | ALA | 0 | -0.055 | -0.033 | 18.441 | 0.801 | 0.801 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 222 | ALA | 0 | -0.025 | -0.020 | 17.267 | 0.577 | 0.577 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 223 | GLY | 0 | -0.030 | -0.007 | 19.237 | 0.722 | 0.722 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 224 | SER | 0 | -0.053 | -0.039 | 18.973 | -0.335 | -0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 225 | ALA | 0 | -0.034 | -0.002 | 19.396 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 226 | GLU | -1 | -0.905 | -0.947 | 12.683 | -20.359 | -20.359 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 227 | THR | 0 | -0.044 | -0.032 | 14.355 | -1.108 | -1.108 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 228 | LEU | 0 | -0.019 | -0.010 | 16.385 | 1.020 | 1.020 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 229 | SER | 0 | 0.066 | 0.030 | 18.572 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 230 | VAL | 0 | 0.059 | 0.024 | 21.885 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 231 | GLU | -1 | -0.923 | -0.979 | 23.314 | -11.944 | -11.944 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 232 | ARG | 1 | 0.945 | 0.976 | 22.245 | 12.916 | 12.916 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 233 | LEU | 0 | 0.020 | 0.009 | 18.998 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 234 | VAL | 0 | -0.029 | -0.020 | 21.965 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 235 | THR | 0 | 0.003 | -0.001 | 25.092 | 0.487 | 0.487 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 236 | PHE | 0 | 0.015 | 0.011 | 18.491 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 237 | LEU | 0 | 0.013 | -0.008 | 20.919 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 238 | GLN | 0 | 0.060 | 0.051 | 24.070 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 239 | HIS | 0 | -0.070 | -0.050 | 25.873 | 0.493 | 0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 240 | GLN | 0 | -0.063 | -0.036 | 21.625 | 0.595 | 0.595 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 241 | GLN | 0 | -0.050 | -0.025 | 19.514 | 0.631 | 0.631 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 242 | ARG | 1 | 0.851 | 0.953 | 23.920 | 11.057 | 11.057 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 243 | GLU | -1 | -0.764 | -0.878 | 23.170 | -13.178 | -13.178 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 244 | GLU | -1 | -0.932 | -0.944 | 26.961 | -10.731 | -10.731 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 245 | GLH | 0 | -0.049 | -0.062 | 25.611 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 246 | ALA | 0 | 0.026 | 0.016 | 26.960 | 0.389 | 0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 247 | GLY | 0 | 0.033 | 0.014 | 28.403 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 248 | PRO | 0 | 0.061 | -0.001 | 26.696 | -0.452 | -0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 249 | ALA | 0 | 0.054 | 0.037 | 25.754 | -0.415 | -0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 250 | LEU | 0 | 0.005 | 0.058 | 22.997 | -0.439 | -0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 251 | ALA | 0 | 0.008 | 0.010 | 22.187 | -0.684 | -0.684 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 252 | LEU | 0 | -0.019 | -0.023 | 21.052 | -0.696 | -0.696 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 253 | SER | 0 | -0.065 | -0.060 | 21.194 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 254 | LEU | 0 | -0.036 | -0.026 | 17.663 | -0.707 | -0.707 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 255 | ILE | 0 | -0.025 | 0.013 | 16.608 | -1.264 | -1.264 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 256 | GLU | -1 | -0.890 | -0.953 | 16.177 | -17.352 | -17.352 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 257 | ARG | 1 | 0.839 | 0.917 | 15.877 | 15.580 | 15.580 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 258 | TYR | 0 | -0.081 | -0.109 | 12.357 | -1.032 | -1.032 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 259 | GLU | -1 | -0.753 | -0.852 | 11.323 | -27.318 | -27.318 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 260 | PRO | 0 | -0.001 | 0.003 | 7.878 | 0.702 | 0.702 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 261 | SER | 0 | -0.001 | 0.017 | 10.154 | 0.840 | 0.840 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 262 | GLU | -1 | -0.859 | -0.948 | 12.013 | -18.714 | -18.714 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 263 | THR | 0 | -0.015 | -0.014 | 15.023 | 0.975 | 0.975 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 264 | ALA | 0 | 0.036 | 0.023 | 14.334 | 1.077 | 1.077 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 265 | LYS | 1 | 0.892 | 0.977 | 14.947 | 19.732 | 19.732 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 266 | ALA | 0 | -0.023 | -0.009 | 17.225 | 1.005 | 1.005 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 267 | GLN | 0 | -0.101 | -0.056 | 18.834 | 1.066 | 1.066 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 268 | ARG | 1 | 0.927 | 0.959 | 20.820 | 12.768 | 12.768 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 269 | GLN | 0 | -0.020 | -0.015 | 17.704 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 270 | MET | 0 | -0.037 | 0.010 | 14.543 | -0.349 | -0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 271 | THR | 0 | 0.037 | -0.006 | 10.685 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 272 | LYS | 1 | 0.928 | 0.961 | 7.190 | 28.483 | 28.483 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 273 | ASP | -1 | -0.915 | -0.967 | 6.780 | -36.332 | -36.332 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 274 | GLY | 0 | 0.038 | 0.003 | 8.210 | -1.761 | -1.761 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 275 | PHE | 0 | -0.017 | 0.004 | 11.168 | 1.635 | 1.635 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 276 | LEU | 0 | 0.006 | -0.011 | 6.229 | 1.037 | 1.037 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 277 | MET | 0 | -0.017 | -0.009 | 5.691 | 1.099 | 1.099 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 278 | TYR | 0 | 0.029 | 0.022 | 9.606 | 1.665 | 1.665 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 279 | LEU | 0 | -0.032 | -0.008 | 12.700 | 1.394 | 1.394 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 280 | LEU | 0 | -0.051 | -0.017 | 7.784 | 0.805 | 0.805 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 281 | SER | 0 | -0.009 | 0.001 | 11.628 | 0.848 | 0.848 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 282 | ALA | 0 | -0.015 | -0.021 | 13.424 | 0.909 | 0.909 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 283 | ASP | -1 | -0.810 | -0.877 | 16.674 | -15.289 | -15.289 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 284 | GLY | 0 | 0.005 | 0.015 | 15.725 | 0.807 | 0.807 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 285 | ASN | 0 | -0.025 | -0.005 | 16.752 | 1.069 | 1.069 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 286 | ALA | 0 | 0.013 | 0.010 | 18.069 | 0.616 | 0.616 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 287 | PHE | 0 | 0.001 | 0.015 | 21.011 | 0.764 | 0.764 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 288 | SER | 0 | 0.027 | -0.010 | 22.019 | -0.694 | -0.694 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 289 | LEU | 0 | 0.042 | 0.004 | 19.942 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 290 | ALA | 0 | -0.013 | -0.004 | 22.946 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 291 | HIS | 0 | 0.037 | 0.015 | 26.188 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 292 | ARG | 1 | 0.906 | 0.983 | 18.589 | 15.312 | 15.312 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 293 | ARG | 1 | 0.907 | 0.967 | 25.780 | 10.508 | 10.508 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 294 | VAL | 0 | 0.004 | -0.008 | 28.453 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 295 | TYR | 0 | -0.096 | -0.068 | 30.514 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 296 | GLN | 0 | 0.030 | 0.029 | 33.383 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 297 | ASP | -1 | -0.783 | -0.876 | 36.414 | -7.485 | -7.485 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 298 | MET | 0 | -0.023 | 0.039 | 37.059 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 299 | ASP | -1 | -0.892 | -0.964 | 40.710 | -7.368 | -7.368 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 300 | GLN | 0 | -0.060 | -0.033 | 43.789 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 301 | PRO | 0 | 0.052 | 0.013 | 45.485 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 302 | LEU | 0 | 0.046 | 0.009 | 44.237 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 303 | SER | 0 | -0.077 | -0.068 | 44.871 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 304 | HIS | 0 | -0.058 | -0.033 | 44.787 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 305 | TYR | 0 | -0.060 | -0.066 | 39.446 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 306 | LEU | 0 | -0.045 | -0.013 | 37.997 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 307 | VAL | 0 | 0.009 | -0.018 | 38.722 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 308 | SER | 0 | 0.036 | 0.037 | 34.423 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 309 | SER | 0 | -0.017 | -0.043 | 37.370 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 310 | SER | 0 | -0.002 | 0.016 | 38.678 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 311 | HIS | 0 | -0.041 | -0.036 | 40.123 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 312 | ASN | 0 | 0.015 | -0.009 | 42.188 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 313 | THR | 0 | 0.005 | -0.024 | 39.416 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 314 | TYR | 0 | -0.039 | -0.050 | 40.595 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 315 | LEU | 0 | -0.029 | -0.005 | 42.153 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 316 | LEU | 0 | -0.015 | -0.016 | 36.159 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 317 | GLU | -1 | -0.932 | -0.959 | 37.774 | -8.282 | -8.282 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 318 | ASP | -1 | -0.792 | -0.857 | 40.075 | -7.209 | -7.209 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 319 | GLN | 0 | -0.023 | -0.030 | 43.211 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 320 | LEU | 0 | -0.021 | 0.002 | 46.423 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 321 | THR | 0 | 0.013 | -0.017 | 46.310 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 322 | GLY | 0 | 0.044 | 0.058 | 43.854 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 323 | PRO | 0 | -0.017 | -0.025 | 40.747 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 324 | SER | 0 | 0.068 | 0.021 | 42.663 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 325 | SER | 0 | -0.013 | -0.024 | 39.183 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 326 | THR | 0 | 0.053 | 0.025 | 40.436 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 327 | GLU | -1 | -0.905 | -0.961 | 35.703 | -9.136 | -9.136 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 328 | ALA | 0 | 0.014 | 0.020 | 35.798 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 329 | TYR | 0 | -0.017 | -0.060 | 37.173 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 330 | ILE | 0 | -0.020 | -0.010 | 33.201 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 331 | ARG | 1 | 0.911 | 0.954 | 30.761 | 9.538 | 9.538 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 332 | ALA | 0 | 0.025 | 0.014 | 32.384 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 333 | LEU | 0 | -0.038 | -0.010 | 34.261 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 334 | CYS | 0 | -0.055 | -0.033 | 29.700 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 335 | LYS | 1 | 0.878 | 0.967 | 28.590 | 10.417 | 10.417 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 336 | GLY | 0 | 0.064 | 0.028 | 30.618 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 337 | CYS | 0 | -0.108 | -0.012 | 32.642 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 338 | ARG | 1 | 0.797 | 0.888 | 35.527 | 8.812 | 8.812 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 339 | CYS | 0 | -0.047 | -0.006 | 38.901 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 340 | LEU | 0 | 0.090 | 0.035 | 38.988 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 341 | GLU | -1 | -0.759 | -0.829 | 42.620 | -6.875 | -6.875 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 342 | LEU | 0 | 0.015 | 0.032 | 45.173 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 343 | ASP | -1 | -0.789 | -0.845 | 47.857 | -6.397 | -6.397 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 344 | CYS | 0 | -0.083 | -0.045 | 50.739 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 345 | TRP | 0 | 0.034 | -0.002 | 53.109 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 346 | ASP | -1 | -0.756 | -0.885 | 55.795 | -5.412 | -5.412 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 347 | GLY | 0 | 0.001 | 0.004 | 56.138 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 348 | PRO | 0 | -0.019 | -0.024 | 56.110 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 349 | ASN | 0 | -0.010 | -0.014 | 57.912 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 350 | GLN | 0 | -0.022 | -0.020 | 59.515 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 351 | GLU | -1 | -0.782 | -0.874 | 54.564 | -5.920 | -5.920 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 352 | PRO | 0 | -0.012 | 0.004 | 53.905 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 353 | ILE | 0 | -0.053 | -0.031 | 51.677 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 354 | ILE | 0 | -0.015 | -0.013 | 47.078 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 355 | TYR | 0 | -0.039 | -0.014 | 48.559 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 356 | HIS | 0 | 0.020 | 0.016 | 48.480 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 357 | GLY | 0 | -0.002 | 0.003 | 50.423 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 358 | TYR | 0 | -0.049 | -0.036 | 54.229 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 359 | THR | 0 | -0.008 | 0.003 | 51.165 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 360 | PHE | 0 | -0.053 | -0.031 | 50.939 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 361 | THR | 0 | 0.034 | 0.019 | 46.804 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 362 | SER | 0 | -0.068 | -0.019 | 45.434 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 363 | LYS | 1 | 0.941 | 0.971 | 47.723 | 6.051 | 6.051 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 364 | ILE | 0 | -0.003 | 0.014 | 44.241 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 365 | LEU | 0 | 0.032 | 0.012 | 47.845 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 366 | PHE | 0 | 0.035 | 0.009 | 47.835 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 367 | CYS | 0 | 0.005 | 0.018 | 48.216 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 368 | ASP | -1 | -0.816 | -0.922 | 44.833 | -7.021 | -7.021 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 369 | VAL | 0 | -0.004 | -0.004 | 43.559 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 370 | LEU | 0 | -0.002 | -0.003 | 43.416 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 371 | ARG | 1 | 0.911 | 0.942 | 43.345 | 6.684 | 6.684 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 372 | ALA | 0 | 0.010 | 0.018 | 39.408 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 373 | ILE | 0 | 0.025 | -0.007 | 39.112 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 374 | ARG | 1 | 0.826 | 0.909 | 40.184 | 7.389 | 7.389 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 375 | ASP | -1 | -0.863 | -0.908 | 37.380 | -8.150 | -8.150 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 376 | TYR | 0 | -0.056 | -0.064 | 32.172 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 377 | ALA | 0 | 0.029 | 0.037 | 35.515 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 378 | PHE | 0 | -0.025 | -0.023 | 36.236 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 379 | LYS | 1 | 0.841 | 0.943 | 31.414 | 9.262 | 9.262 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 380 | ALA | 0 | 0.037 | 0.021 | 30.279 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 381 | SER | 0 | 0.025 | 0.004 | 31.162 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 382 | PRO | 0 | -0.007 | 0.014 | 33.776 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 383 | TYR | 0 | -0.029 | -0.043 | 35.429 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 384 | PRO | 0 | 0.013 | 0.021 | 38.765 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 385 | VAL | 0 | 0.028 | 0.043 | 39.803 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 386 | ILE | 0 | -0.022 | -0.022 | 41.883 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 387 | LEU | 0 | 0.015 | 0.004 | 43.697 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 388 | SER | 0 | -0.063 | -0.063 | 46.418 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 389 | LEU | 0 | -0.001 | -0.009 | 48.493 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 390 | GLU | -1 | -0.874 | -0.910 | 51.238 | -6.020 | -6.020 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 391 | ASN | 0 | -0.018 | -0.041 | 53.220 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 392 | HIS | 1 | 0.773 | 0.880 | 54.622 | 5.908 | 5.908 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 393 | CYS | 0 | -0.030 | 0.020 | 56.600 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 394 | SER | 0 | 0.022 | 0.016 | 59.320 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 395 | LEU | 0 | -0.042 | -0.045 | 61.827 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 396 | GLU | -1 | -0.880 | -0.942 | 63.284 | -5.084 | -5.084 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 397 | GLN | 0 | 0.097 | 0.052 | 58.225 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 398 | GLN | 0 | -0.042 | -0.031 | 58.160 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 399 | ARG | 1 | 0.862 | 0.946 | 58.369 | 4.903 | 4.903 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 400 | VAL | 0 | 0.010 | 0.018 | 55.935 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 401 | MET | 0 | -0.022 | 0.002 | 53.218 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 402 | ALA | 0 | 0.015 | -0.007 | 53.969 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 403 | ARG | 1 | 0.908 | 0.954 | 55.209 | 5.271 | 5.271 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 404 | HIS | 0 | 0.004 | -0.005 | 51.319 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 405 | LEU | 0 | -0.005 | -0.003 | 49.550 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 406 | ARG | 1 | 0.968 | 0.969 | 50.451 | 5.680 | 5.680 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 407 | ALA | 0 | -0.045 | -0.011 | 51.995 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 408 | ILE | 0 | -0.071 | -0.027 | 46.120 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 409 | LEU | 0 | -0.014 | -0.009 | 45.143 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 410 | GLY | 0 | 0.017 | 0.020 | 47.012 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 411 | PRO | 0 | -0.001 | -0.017 | 46.990 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 412 | ILE | 0 | 0.022 | 0.023 | 42.354 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 413 | LEU | 0 | -0.031 | -0.022 | 46.056 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 414 | LEU | 0 | -0.048 | -0.017 | 48.799 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 415 | ASP | -1 | -0.938 | -0.978 | 50.552 | -5.885 | -5.885 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 416 | GLN | 0 | 0.034 | -0.003 | 54.070 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 417 | PRO | 0 | -0.057 | -0.022 | 54.051 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 418 | LEU | 0 | -0.001 | -0.017 | 49.508 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 419 | ASP | -1 | -0.872 | -0.940 | 54.228 | -5.446 | -5.446 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 420 | GLY | 0 | -0.007 | 0.005 | 55.289 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 421 | VAL | 0 | -0.058 | -0.019 | 52.239 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 422 | THR | 0 | -0.036 | -0.025 | 55.270 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | B | 423 | THR | 0 | 0.004 | -0.005 | 56.414 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | B | 424 | SER | 0 | -0.018 | -0.015 | 52.492 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | B | 425 | LEU | 0 | -0.021 | -0.006 | 49.296 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | B | 426 | PRO | 0 | 0.015 | 0.020 | 48.854 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | B | 427 | SER | 0 | 0.062 | 0.033 | 45.049 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | B | 428 | PRO | 0 | -0.016 | -0.020 | 40.948 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | B | 429 | GLU | -1 | -0.817 | -0.899 | 39.450 | -8.202 | -8.202 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | B | 430 | GLN | 0 | 0.006 | 0.007 | 42.656 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | B | 431 | LEU | 0 | -0.040 | -0.008 | 44.772 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 432 | LYS | 1 | 0.897 | 0.956 | 38.086 | 8.155 | 8.155 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 433 | GLY | 0 | -0.028 | -0.004 | 40.765 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 434 | LYS | 1 | 0.890 | 0.951 | 41.725 | 6.835 | 6.835 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 435 | ILE | 0 | 0.002 | 0.011 | 42.862 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 436 | LEU | 0 | 0.024 | 0.001 | 45.481 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 437 | LEU | 0 | -0.016 | 0.006 | 47.719 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 438 | LYS | 1 | 0.949 | 0.985 | 49.465 | 6.426 | 6.426 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | B | 439 | GLY | 0 | 0.039 | 0.008 | 51.240 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | B | 440 | LYS | 1 | 0.890 | 0.951 | 54.328 | 5.693 | 5.693 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 441 | LYS | 1 | 0.921 | 0.963 | 58.097 | 5.479 | 5.479 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 442 | LEU | 0 | -0.036 | -0.035 | 60.080 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | B | 443 | GLY | 0 | -0.041 | -0.023 | 63.127 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | B | 444 | GLY | 0 | -0.004 | 0.007 | 63.962 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | B | 445 | LEU | 0 | 0.053 | 0.048 | 65.467 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | B | 485 | LYS | 1 | 0.990 | 0.984 | 66.632 | 4.680 | 4.680 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | B | 486 | LEU | 0 | -0.001 | -0.001 | 67.615 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | B | 487 | LYS | 1 | 0.978 | 0.986 | 63.851 | 5.019 | 5.019 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | B | 488 | LEU | 0 | -0.013 | -0.003 | 59.503 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | B | 489 | VAL | 0 | 0.013 | 0.015 | 61.302 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | B | 490 | PRO | 0 | 0.010 | -0.019 | 61.990 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | B | 491 | GLU | -1 | -0.806 | -0.915 | 60.073 | -5.163 | -5.163 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | B | 492 | LEU | 0 | 0.047 | 0.012 | 55.480 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | B | 493 | SER | 0 | 0.017 | 0.010 | 57.464 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | B | 494 | ASP | -1 | -0.957 | -0.979 | 58.901 | -5.262 | -5.262 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | B | 495 | MET | 0 | -0.047 | 0.000 | 54.197 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | B | 496 | ILE | 0 | -0.077 | -0.008 | 53.824 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | B | 497 | ILE | 0 | -0.016 | 0.006 | 53.453 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | B | 498 | TYR | 0 | 0.087 | 0.032 | 50.985 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | B | 499 | CYS | 0 | -0.009 | 0.010 | 48.738 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | B | 500 | LYS | 1 | 0.985 | 0.990 | 52.367 | 5.311 | 5.311 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | B | 501 | SER | 0 | -0.050 | -0.029 | 54.414 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | B | 502 | VAL | 0 | -0.023 | -0.001 | 55.609 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | B | 503 | HIS | 0 | -0.025 | -0.016 | 56.822 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | B | 504 | PHE | 0 | -0.018 | -0.007 | 56.431 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | B | 505 | GLY | 0 | 0.019 | 0.008 | 58.451 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | B | 506 | GLY | 0 | -0.007 | 0.000 | 59.896 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | B | 507 | PHE | 0 | 0.018 | 0.003 | 54.383 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | B | 508 | SER | 0 | -0.008 | -0.011 | 59.268 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | B | 509 | SER | 0 | 0.048 | 0.036 | 60.474 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | B | 510 | PRO | 0 | -0.030 | -0.031 | 62.227 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | B | 511 | GLY | 0 | 0.053 | 0.013 | 65.535 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | B | 512 | THR | 0 | -0.076 | -0.022 | 65.519 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | B | 513 | SER | 0 | -0.048 | -0.010 | 61.671 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | B | 514 | GLY | 0 | 0.095 | 0.013 | 60.920 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | B | 515 | GLN | 0 | -0.093 | -0.024 | 54.857 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | B | 516 | ALA | 0 | 0.066 | 0.031 | 58.077 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | B | 517 | PHE | 0 | 0.048 | 0.015 | 53.740 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | B | 518 | TYR | 0 | -0.011 | 0.005 | 53.461 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | B | 519 | GLU | -1 | -0.937 | -0.973 | 55.074 | -5.415 | -5.415 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | B | 520 | MET | 0 | 0.005 | 0.007 | 48.368 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | B | 521 | ALA | 0 | 0.009 | 0.014 | 53.043 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | B | 522 | SER | 0 | -0.049 | -0.037 | 50.932 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | B | 523 | PHE | 0 | -0.056 | -0.033 | 50.309 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | B | 524 | SER | 0 | 0.083 | 0.044 | 49.602 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | B | 525 | GLU | -1 | -0.715 | -0.852 | 45.712 | -7.065 | -7.065 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | B | 526 | SER | 0 | 0.040 | 0.018 | 48.046 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | B | 527 | ARG | 1 | 0.916 | 0.967 | 50.994 | 5.827 | 5.827 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | B | 528 | ALA | 0 | 0.043 | 0.024 | 48.635 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | B | 529 | LEU | 0 | 0.042 | 0.014 | 46.219 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | B | 530 | ARG | 1 | 0.937 | 0.983 | 50.090 | 5.636 | 5.636 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | B | 531 | LEU | 0 | -0.026 | -0.013 | 53.010 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | B | 532 | LEU | 0 | -0.014 | -0.001 | 47.356 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | B | 533 | GLN | 0 | -0.049 | -0.024 | 51.553 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | B | 534 | GLU | -1 | -0.958 | -0.982 | 53.386 | -5.463 | -5.463 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | B | 535 | SER | 0 | -0.012 | -0.018 | 55.535 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | B | 536 | GLY | 0 | 0.009 | 0.022 | 52.368 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | B | 537 | ASN | 0 | 0.002 | -0.006 | 52.184 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | B | 538 | GLY | 0 | 0.013 | 0.011 | 53.240 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | B | 539 | PHE | 0 | -0.038 | -0.024 | 50.813 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | B | 540 | VAL | 0 | 0.013 | 0.007 | 48.397 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | B | 541 | ARG | 1 | 0.837 | 0.904 | 50.405 | 5.719 | 5.719 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | B | 542 | HIS | 0 | -0.001 | 0.012 | 52.499 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | B | 543 | ASN | 0 | -0.012 | 0.010 | 48.181 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | B | 544 | VAL | 0 | 0.008 | 0.029 | 48.696 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | B | 545 | SER | 0 | 0.026 | 0.026 | 50.022 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | B | 546 | CYS | 0 | -0.051 | 0.002 | 52.111 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | B | 547 | LEU | 0 | 0.002 | 0.005 | 46.127 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | B | 548 | SER | 0 | -0.052 | -0.064 | 47.976 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | B | 549 | ARG | 1 | 0.797 | 0.890 | 46.235 | 6.688 | 6.688 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | B | 550 | ILE | 0 | -0.037 | -0.021 | 45.000 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | B | 551 | TYR | 0 | -0.004 | 0.000 | 45.383 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | B | 552 | PRO | 0 | 0.027 | 0.011 | 43.158 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | B | 553 | ALA | 0 | -0.041 | -0.024 | 45.806 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | B | 554 | GLY | 0 | 0.025 | 0.006 | 48.206 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | B | 555 | TRP | 0 | 0.001 | -0.009 | 45.145 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | B | 556 | ARG | 1 | 0.806 | 0.897 | 42.371 | 7.371 | 7.371 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | B | 557 | THR | 0 | 0.053 | 0.004 | 45.470 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | B | 558 | ASP | -1 | -0.806 | -0.887 | 42.407 | -7.477 | -7.477 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | B | 559 | SER | 0 | -0.029 | -0.053 | 40.771 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | B | 560 | SER | 0 | -0.040 | 0.025 | 39.854 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | B | 561 | ASN | 0 | 0.004 | -0.005 | 36.453 | 0.337 | 0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | B | 562 | TYR | 0 | -0.006 | -0.006 | 39.878 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | B | 563 | SER | 0 | 0.022 | -0.006 | 38.473 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | B | 564 | PRO | 0 | 0.013 | 0.008 | 36.328 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | B | 565 | VAL | 0 | 0.081 | 0.043 | 36.606 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | B | 566 | GLU | -1 | -0.853 | -0.946 | 39.314 | -6.987 | -6.987 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | B | 567 | MET | 0 | -0.061 | -0.016 | 42.427 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | B | 568 | TRP | 0 | 0.048 | 0.017 | 34.842 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | B | 569 | ASN | 0 | -0.010 | 0.003 | 41.101 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | B | 570 | GLY | 0 | 0.035 | 0.007 | 43.414 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | B | 571 | GLY | 0 | -0.053 | -0.018 | 44.958 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | B | 572 | CYS | 0 | -0.006 | -0.005 | 44.873 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | B | 573 | GLN | 0 | 0.094 | 0.053 | 42.759 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | B | 574 | ILE | 0 | -0.019 | 0.001 | 41.938 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | B | 575 | VAL | 0 | 0.013 | 0.009 | 40.675 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | B | 576 | ALA | 0 | 0.003 | 0.018 | 40.571 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | B | 577 | LEU | 0 | 0.011 | 0.000 | 36.545 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | B | 578 | ASN | 0 | 0.041 | 0.015 | 39.188 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | B | 579 | PHE | 0 | 0.026 | -0.008 | 33.958 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | B | 580 | GLN | 0 | -0.006 | 0.009 | 34.114 | -0.461 | -0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | B | 581 | THR | 0 | -0.064 | -0.059 | 34.646 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | B | 582 | PRO | 0 | -0.049 | -0.023 | 30.203 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | B | 583 | GLY | 0 | 0.042 | 0.012 | 31.181 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | B | 584 | PRO | 0 | 0.014 | 0.002 | 31.211 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | B | 585 | GLU | -1 | -0.906 | -0.945 | 32.267 | -8.883 | -8.883 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | B | 586 | MET | 0 | 0.007 | 0.003 | 31.906 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | B | 587 | ASP | -1 | -0.853 | -0.894 | 28.382 | -11.356 | -11.356 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | B | 588 | VAL | 0 | 0.017 | -0.006 | 29.576 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | B | 589 | TYR | 0 | -0.039 | -0.032 | 31.791 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | B | 590 | LEU | 0 | -0.007 | -0.034 | 28.920 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | B | 591 | GLY | 0 | 0.019 | 0.018 | 27.908 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | B | 592 | CYS | 0 | -0.015 | -0.011 | 28.959 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | B | 593 | PHE | 0 | -0.065 | -0.039 | 31.762 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | B | 594 | GLN | 0 | 0.026 | 0.038 | 24.504 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | B | 595 | ASP | -1 | -0.817 | -0.895 | 27.977 | -10.525 | -10.525 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | B | 596 | ASN | 0 | -0.029 | -0.050 | 29.961 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | B | 597 | GLY | 0 | -0.039 | -0.022 | 28.381 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | B | 598 | GLY | 0 | 0.026 | 0.029 | 29.055 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | B | 599 | CYS | 0 | -0.126 | -0.041 | 29.933 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | B | 600 | GLY | 0 | 0.056 | 0.029 | 33.259 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | B | 601 | TYR | 0 | -0.049 | -0.057 | 35.259 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | B | 602 | VAL | 0 | 0.048 | 0.028 | 33.979 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | B | 603 | LEU | 0 | -0.030 | -0.010 | 36.752 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | B | 604 | LYS | 1 | 0.849 | 0.943 | 38.842 | 6.981 | 6.981 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | B | 605 | PRO | 0 | 0.097 | 0.053 | 39.600 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | B | 606 | ALA | 0 | 0.043 | 0.005 | 41.686 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | B | 607 | PHE | 0 | -0.016 | 0.004 | 42.135 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | B | 608 | LEU | 0 | -0.014 | -0.023 | 42.805 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | B | 609 | ARG | 1 | 0.828 | 0.921 | 42.681 | 7.414 | 7.414 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | B | 610 | ASP | -1 | -0.845 | -0.913 | 47.553 | -6.078 | -6.078 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | B | 611 | PRO | 0 | 0.006 | -0.001 | 50.782 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | B | 612 | ASN | 0 | 0.007 | -0.009 | 53.962 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | B | 613 | THR | 0 | 0.017 | 0.036 | 49.617 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | B | 614 | THR | 0 | -0.005 | -0.012 | 52.746 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | B | 615 | PHE | 0 | -0.007 | 0.005 | 44.929 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | B | 616 | ASN | 0 | 0.050 | -0.003 | 49.736 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
373 | B | 617 | SER | 0 | 0.011 | 0.012 | 45.178 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
374 | B | 618 | ARG | 1 | 0.863 | 0.946 | 47.013 | 6.591 | 6.591 | 0.000 | 0.000 | 0.000 | 0.000 |
375 | B | 619 | ALA | 0 | -0.044 | -0.020 | 49.457 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
376 | B | 620 | LEU | 0 | -0.008 | 0.007 | 45.227 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
377 | B | 621 | THR | 0 | 0.025 | 0.020 | 49.826 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
378 | B | 622 | GLN | 0 | 0.044 | 0.008 | 48.415 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
379 | B | 623 | GLY | 0 | 0.028 | 0.009 | 48.901 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
380 | B | 624 | PRO | 0 | -0.039 | -0.025 | 46.223 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
381 | B | 625 | TRP | 0 | 0.007 | 0.008 | 43.720 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
382 | B | 626 | TRP | 0 | -0.056 | -0.023 | 43.067 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
383 | B | 627 | ARG | 1 | 0.927 | 0.960 | 41.159 | 7.724 | 7.724 | 0.000 | 0.000 | 0.000 | 0.000 |
384 | B | 628 | PRO | 0 | -0.001 | -0.005 | 40.231 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
385 | B | 629 | GLU | -1 | -0.858 | -0.902 | 35.806 | -8.640 | -8.640 | 0.000 | 0.000 | 0.000 | 0.000 |
386 | B | 630 | ARG | 1 | 0.861 | 0.945 | 35.020 | 8.376 | 8.376 | 0.000 | 0.000 | 0.000 | 0.000 |
387 | B | 631 | LEU | 0 | -0.022 | -0.003 | 28.663 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
388 | B | 632 | ARG | 1 | 0.877 | 0.936 | 29.558 | 9.626 | 9.626 | 0.000 | 0.000 | 0.000 | 0.000 |
389 | B | 633 | VAL | 0 | 0.004 | 0.000 | 24.768 | -0.354 | -0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
390 | B | 634 | ARG | 1 | 0.925 | 0.974 | 21.056 | 13.412 | 13.412 | 0.000 | 0.000 | 0.000 | 0.000 |
391 | B | 635 | ILE | 0 | 0.020 | -0.002 | 21.325 | -0.657 | -0.657 | 0.000 | 0.000 | 0.000 | 0.000 |
392 | B | 636 | ILE | 0 | -0.021 | -0.008 | 17.046 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
393 | B | 637 | SER | 0 | 0.012 | -0.009 | 14.084 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
394 | B | 638 | GLY | 0 | 0.026 | 0.028 | 15.768 | 0.404 | 0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
395 | B | 639 | GLN | 0 | -0.028 | -0.021 | 10.635 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
396 | B | 640 | GLN | 0 | -0.057 | -0.035 | 7.666 | -2.380 | -2.380 | 0.000 | 0.000 | 0.000 | 0.000 |
397 | B | 641 | LEU | 0 | 0.006 | 0.019 | 12.171 | 0.460 | 0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
398 | B | 642 | PRO | 0 | -0.028 | -0.008 | 15.895 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
399 | B | 643 | LYS | 1 | 0.971 | 0.980 | 14.867 | 20.062 | 20.062 | 0.000 | 0.000 | 0.000 | 0.000 |
400 | B | 644 | VAL | 0 | 0.052 | 0.026 | 19.336 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
401 | B | 645 | ASN | 0 | 0.001 | -0.006 | 22.854 | 0.555 | 0.555 | 0.000 | 0.000 | 0.000 | 0.000 |
402 | B | 646 | LYS | 1 | 0.823 | 0.906 | 21.491 | 12.974 | 12.974 | 0.000 | 0.000 | 0.000 | 0.000 |
403 | B | 647 | ASN | 0 | -0.018 | -0.001 | 25.074 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
404 | B | 648 | LYS | 1 | 0.882 | 0.949 | 27.227 | 10.789 | 10.789 | 0.000 | 0.000 | 0.000 | 0.000 |
405 | B | 649 | ASN | 0 | 0.035 | 0.017 | 24.539 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
406 | B | 650 | SER | 0 | -0.067 | -0.038 | 22.300 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
407 | B | 651 | ILE | 0 | -0.058 | -0.005 | 18.691 | -0.876 | -0.876 | 0.000 | 0.000 | 0.000 | 0.000 |
408 | B | 652 | VAL | 0 | 0.031 | -0.009 | 19.831 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
409 | B | 653 | ASP | -1 | -0.791 | -0.883 | 20.522 | -12.972 | -12.972 | 0.000 | 0.000 | 0.000 | 0.000 |
410 | B | 654 | PRO | 0 | -0.016 | -0.003 | 19.166 | 0.441 | 0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
411 | B | 655 | LYS | 1 | 0.876 | 0.962 | 22.450 | 11.199 | 11.199 | 0.000 | 0.000 | 0.000 | 0.000 |
412 | B | 656 | VAL | 0 | 0.028 | 0.006 | 21.616 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
413 | B | 657 | ILE | 0 | -0.070 | -0.041 | 24.748 | 0.407 | 0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
414 | B | 658 | VAL | 0 | 0.004 | -0.003 | 25.898 | -0.397 | -0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
415 | B | 659 | GLU | -1 | -0.848 | -0.916 | 28.407 | -9.749 | -9.749 | 0.000 | 0.000 | 0.000 | 0.000 |
416 | B | 660 | ILE | 0 | -0.004 | 0.014 | 30.862 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
417 | B | 661 | HIS | 0 | -0.017 | -0.023 | 31.886 | 0.477 | 0.477 | 0.000 | 0.000 | 0.000 | 0.000 |
418 | B | 662 | GLY | 0 | 0.095 | 0.032 | 35.343 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
419 | B | 663 | VAL | 0 | -0.029 | 0.002 | 38.169 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
420 | B | 664 | GLY | 0 | 0.010 | -0.007 | 41.177 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
421 | B | 665 | ARG | 1 | 0.896 | 0.947 | 42.499 | 6.958 | 6.958 | 0.000 | 0.000 | 0.000 | 0.000 |
422 | B | 666 | ASP | -1 | -0.703 | -0.847 | 37.925 | -8.073 | -8.073 | 0.000 | 0.000 | 0.000 | 0.000 |
423 | B | 667 | THR | 0 | -0.067 | -0.002 | 37.527 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
424 | B | 668 | GLY | 0 | 0.019 | 0.009 | 36.430 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
425 | B | 669 | SER | 0 | -0.033 | -0.022 | 32.746 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
426 | B | 670 | ARG | 1 | 0.878 | 0.942 | 30.804 | 9.434 | 9.434 | 0.000 | 0.000 | 0.000 | 0.000 |
427 | B | 671 | GLN | 0 | 0.032 | 0.019 | 29.089 | -0.347 | -0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
428 | B | 672 | THR | 0 | 0.002 | 0.022 | 24.580 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
429 | B | 673 | ALA | 0 | -0.010 | 0.000 | 26.028 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
430 | B | 674 | VAL | 0 | 0.015 | -0.008 | 25.011 | -0.387 | -0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
431 | B | 675 | ILE | 0 | -0.086 | -0.022 | 18.943 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
432 | B | 676 | THR | 0 | 0.012 | -0.007 | 22.346 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
433 | B | 677 | ASN | 0 | -0.048 | -0.039 | 20.366 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
434 | B | 678 | ASN | 0 | 0.026 | 0.007 | 14.762 | -1.318 | -1.318 | 0.000 | 0.000 | 0.000 | 0.000 |
435 | B | 679 | GLY | 0 | 0.083 | 0.044 | 16.436 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
436 | B | 680 | PHE | 0 | -0.055 | -0.039 | 6.597 | -0.750 | -0.750 | 0.000 | 0.000 | 0.000 | 0.000 |
437 | B | 681 | ASN | 0 | 0.038 | 0.005 | 10.792 | -1.783 | -1.783 | 0.000 | 0.000 | 0.000 | 0.000 |
438 | B | 682 | PRO | 0 | -0.029 | 0.025 | 12.788 | 0.693 | 0.693 | 0.000 | 0.000 | 0.000 | 0.000 |
439 | B | 683 | ARG | 1 | 0.977 | 0.971 | 16.106 | 14.452 | 14.452 | 0.000 | 0.000 | 0.000 | 0.000 |
440 | B | 684 | TRP | 0 | -0.033 | -0.018 | 17.820 | 0.354 | 0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
441 | B | 685 | ASP | -1 | -0.916 | -0.968 | 19.822 | -14.593 | -14.593 | 0.000 | 0.000 | 0.000 | 0.000 |
442 | B | 686 | MET | 0 | -0.028 | -0.014 | 22.035 | 0.732 | 0.732 | 0.000 | 0.000 | 0.000 | 0.000 |
443 | B | 687 | GLU | -1 | -0.925 | -0.985 | 25.503 | -11.103 | -11.103 | 0.000 | 0.000 | 0.000 | 0.000 |
444 | B | 688 | PHE | 0 | -0.066 | -0.016 | 26.378 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
445 | B | 689 | GLU | -1 | -0.806 | -0.930 | 30.321 | -9.175 | -9.175 | 0.000 | 0.000 | 0.000 | 0.000 |
446 | B | 690 | PHE | 0 | -0.035 | -0.013 | 30.073 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
447 | B | 691 | GLU | -1 | -0.925 | -0.979 | 35.046 | -8.003 | -8.003 | 0.000 | 0.000 | 0.000 | 0.000 |
448 | B | 692 | VAL | 0 | -0.030 | 0.001 | 34.875 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
449 | B | 693 | THR | 0 | 0.003 | -0.020 | 38.073 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
450 | B | 694 | VAL | 0 | -0.056 | -0.030 | 40.501 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
451 | B | 695 | PRO | 0 | 0.067 | 0.020 | 36.044 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
452 | B | 696 | ASP | -1 | -0.892 | -0.944 | 35.986 | -8.487 | -8.487 | 0.000 | 0.000 | 0.000 | 0.000 |
453 | B | 697 | LEU | 0 | -0.100 | -0.047 | 37.760 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
454 | B | 698 | ALA | 0 | -0.014 | -0.005 | 35.027 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
455 | B | 699 | LEU | 0 | -0.020 | -0.012 | 31.020 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
456 | B | 700 | VAL | 0 | 0.004 | 0.010 | 27.422 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
457 | B | 701 | ARG | 1 | 0.726 | 0.836 | 27.218 | 10.543 | 10.543 | 0.000 | 0.000 | 0.000 | 0.000 |
458 | B | 702 | PHE | 0 | 0.002 | 0.002 | 23.036 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
459 | B | 703 | MET | 0 | -0.031 | -0.030 | 24.532 | -0.320 | -0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
460 | B | 704 | VAL | 0 | 0.013 | 0.025 | 20.316 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
461 | B | 705 | GLU | -1 | -0.830 | -0.925 | 23.519 | -10.547 | -10.547 | 0.000 | 0.000 | 0.000 | 0.000 |
462 | B | 706 | ASP | -1 | -0.788 | -0.911 | 24.377 | -13.262 | -13.262 | 0.000 | 0.000 | 0.000 | 0.000 |
463 | B | 707 | TYR | 0 | -0.024 | -0.023 | 25.430 | 0.605 | 0.605 | 0.000 | 0.000 | 0.000 | 0.000 |
464 | B | 708 | ASP | -1 | -0.795 | -0.911 | 27.661 | -10.237 | -10.237 | 0.000 | 0.000 | 0.000 | 0.000 |
465 | B | 709 | SER | 0 | -0.042 | -0.019 | 30.486 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
466 | B | 710 | SER | 0 | -0.063 | -0.023 | 33.607 | 0.397 | 0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
467 | B | 711 | SER | 0 | 0.033 | 0.008 | 32.936 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
468 | B | 712 | LYS | 1 | 0.882 | 0.960 | 32.400 | 9.707 | 9.707 | 0.000 | 0.000 | 0.000 | 0.000 |
469 | B | 713 | ASN | 0 | -0.014 | -0.022 | 28.995 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
470 | B | 714 | ASP | -1 | -0.820 | -0.893 | 26.446 | -10.795 | -10.795 | 0.000 | 0.000 | 0.000 | 0.000 |
471 | B | 715 | PHE | 0 | -0.049 | -0.031 | 24.336 | -0.367 | -0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
472 | B | 716 | ILE | 0 | -0.002 | -0.006 | 19.855 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
473 | B | 717 | GLY | 0 | -0.011 | -0.024 | 20.911 | -0.562 | -0.562 | 0.000 | 0.000 | 0.000 | 0.000 |
474 | B | 718 | GLN | 0 | 0.021 | 0.030 | 21.992 | 0.647 | 0.647 | 0.000 | 0.000 | 0.000 | 0.000 |
475 | B | 719 | SER | 0 | 0.023 | 0.019 | 21.464 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
476 | B | 720 | THR | 0 | 0.023 | 0.009 | 23.606 | 0.411 | 0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
477 | B | 721 | ILE | 0 | -0.037 | -0.018 | 22.662 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
478 | B | 722 | PRO | 0 | 0.075 | 0.043 | 27.160 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
479 | B | 723 | TRP | 0 | 0.092 | 0.042 | 29.591 | -0.436 | -0.436 | 0.000 | 0.000 | 0.000 | 0.000 |
480 | B | 724 | ASN | 0 | -0.023 | -0.026 | 30.328 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
481 | B | 725 | SER | 0 | -0.019 | -0.022 | 27.225 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
482 | B | 726 | LEU | 0 | -0.072 | -0.024 | 25.105 | -0.707 | -0.707 | 0.000 | 0.000 | 0.000 | 0.000 |
483 | B | 727 | LYS | 1 | 0.881 | 0.943 | 22.450 | 13.086 | 13.086 | 0.000 | 0.000 | 0.000 | 0.000 |
484 | B | 728 | GLN | 0 | 0.062 | 0.021 | 24.376 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
485 | B | 729 | GLY | 0 | 0.063 | 0.051 | 23.047 | -0.457 | -0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
486 | B | 730 | TYR | 0 | -0.133 | -0.085 | 17.695 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
487 | B | 731 | ARG | 1 | 0.821 | 0.910 | 17.704 | 14.587 | 14.587 | 0.000 | 0.000 | 0.000 | 0.000 |
488 | B | 732 | HIS | 0 | 0.014 | 0.026 | 12.444 | -1.269 | -1.269 | 0.000 | 0.000 | 0.000 | 0.000 |
489 | B | 733 | VAL | 0 | 0.004 | 0.004 | 16.044 | 0.431 | 0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
490 | B | 734 | HIS | 0 | 0.007 | -0.008 | 12.848 | 0.352 | 0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
491 | B | 735 | LEU | 0 | -0.039 | -0.015 | 16.901 | 1.073 | 1.073 | 0.000 | 0.000 | 0.000 | 0.000 |
492 | B | 736 | LEU | 0 | -0.029 | -0.005 | 18.471 | -0.527 | -0.527 | 0.000 | 0.000 | 0.000 | 0.000 |
493 | B | 737 | SER | 0 | 0.020 | -0.009 | 21.193 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
494 | B | 738 | LYS | 1 | 1.004 | 0.985 | 22.776 | 11.017 | 11.017 | 0.000 | 0.000 | 0.000 | 0.000 |
495 | B | 739 | ASN | 0 | -0.073 | -0.016 | 24.069 | 0.337 | 0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
496 | B | 740 | GLY | 0 | 0.034 | 0.010 | 25.221 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
497 | B | 741 | ASP | -1 | -0.885 | -0.928 | 22.012 | -13.056 | -13.056 | 0.000 | 0.000 | 0.000 | 0.000 |
498 | B | 742 | GLN | 0 | -0.006 | -0.013 | 15.764 | 0.569 | 0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
499 | B | 743 | HIS | 0 | -0.032 | -0.010 | 15.921 | -0.734 | -0.734 | 0.000 | 0.000 | 0.000 | 0.000 |
500 | B | 744 | PRO | 0 | -0.039 | -0.019 | 12.232 | -0.437 | -0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
501 | B | 745 | SER | 0 | 0.009 | -0.020 | 9.565 | -0.869 | -0.869 | 0.000 | 0.000 | 0.000 | 0.000 |
502 | B | 746 | ALA | 0 | -0.024 | 0.025 | 11.314 | -0.681 | -0.681 | 0.000 | 0.000 | 0.000 | 0.000 |
503 | B | 747 | THR | 0 | -0.020 | -0.022 | 12.593 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
504 | B | 748 | LEU | 0 | 0.011 | 0.006 | 14.759 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
505 | B | 749 | PHE | 0 | -0.007 | 0.005 | 14.439 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
506 | B | 750 | VAL | 0 | 0.004 | -0.014 | 16.420 | 0.868 | 0.868 | 0.000 | 0.000 | 0.000 | 0.000 |
507 | B | 751 | LYS | 1 | 0.912 | 0.957 | 19.719 | 12.811 | 12.811 | 0.000 | 0.000 | 0.000 | 0.000 |
508 | B | 752 | ILE | 0 | -0.014 | 0.004 | 22.283 | 0.457 | 0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
509 | B | 753 | SER | 0 | -0.053 | -0.026 | 25.390 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
510 | B | 754 | ILE | 0 | 0.073 | 0.039 | 28.703 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
511 | B | 755 | GLN | 0 | -0.121 | -0.056 | 31.836 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
512 | B | 756 | ASP | -1 | -0.862 | -0.926 | 34.984 | -8.428 | -8.428 | 0.000 | 0.000 | 0.000 | 0.000 |