FMODB ID: K9V93
Calculation Name: 4J1Y-A-Xray372
Preferred Name: Complement C1s
Target Type: SINGLE PROTEIN
Ligand Name:
ligand 3-letter code:
PDB ID: 4J1Y
Chain ID: A
ChEMBL ID: CHEMBL3913
UniProt ID: P09871
Base Structure: X-ray
Registration Date: 2023-06-22
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 | 378 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5562990.156088 |
---|---|
FMO2-HF: Nuclear repulsion | 5411011.544152 |
FMO2-HF: Total energy | -151978.611935 |
FMO2-MP2: Total energy | -152409.707562 |
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(A:292:MET)
Summations of interaction energy for
fragment #1(A:292:MET)
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. |
-1.729 | 2.332 | 0.051 | -1.777 | -2.333 | 0.002 |
Interaction energy analysis for fragmet #1(A:292:MET)
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 | A | 294 | CYS | 0 | -0.020 | 0.023 | 3.793 | 0.794 | 2.885 | -0.020 | -1.084 | -0.987 | 0.005 |
4 | A | 295 | PRO | 0 | -0.081 | -0.035 | 6.585 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 296 | LYS | 1 | 0.890 | 0.969 | 9.127 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 297 | GLU | -1 | -0.931 | -0.962 | 12.810 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 298 | ASP | -1 | -0.899 | -0.960 | 14.833 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 299 | THR | 0 | -0.021 | -0.027 | 18.570 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 300 | PRO | 0 | 0.035 | 0.035 | 20.484 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 301 | ASN | 0 | 0.008 | -0.012 | 23.618 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 302 | SER | 0 | -0.025 | 0.000 | 21.707 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 303 | VAL | 0 | 0.036 | 0.023 | 22.438 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 304 | TRP | 0 | -0.007 | -0.010 | 13.250 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 305 | GLU | -1 | -0.923 | -0.938 | 19.681 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 306 | PRO | 0 | -0.021 | -0.006 | 15.393 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 307 | ALA | 0 | 0.113 | 0.065 | 16.539 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 308 | LYS | 1 | 0.819 | 0.901 | 10.986 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 309 | ALA | 0 | 0.034 | 0.022 | 13.576 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 310 | LYS | 1 | 0.879 | 0.938 | 6.632 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 311 | TYR | 0 | -0.001 | -0.012 | 8.822 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 312 | VAL | 0 | -0.020 | -0.028 | 3.390 | -0.780 | -0.514 | 0.013 | -0.076 | -0.203 | 0.000 |
22 | A | 313 | PHE | 0 | 0.020 | -0.013 | 3.984 | 0.266 | 0.622 | 0.001 | -0.050 | -0.307 | 0.000 |
23 | A | 314 | ARG | 1 | 0.919 | 0.948 | 5.740 | 0.660 | 0.660 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 315 | ASP | -1 | -0.809 | -0.870 | 8.809 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 316 | VAL | 0 | -0.022 | -0.027 | 10.740 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 317 | VAL | 0 | -0.025 | -0.001 | 14.194 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 318 | GLN | 0 | 0.003 | -0.011 | 16.081 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 319 | ILE | 0 | -0.055 | -0.021 | 16.785 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 320 | THR | 0 | 0.062 | 0.019 | 20.792 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 321 | CYS | 0 | -0.051 | 0.006 | 22.557 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 322 | LEU | 0 | -0.033 | -0.026 | 26.382 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 323 | ASP | -1 | -0.853 | -0.943 | 28.957 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 324 | GLY | 0 | 0.081 | 0.044 | 32.542 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 325 | PHE | 0 | -0.122 | -0.045 | 28.431 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 326 | GLU | -1 | -0.868 | -0.954 | 28.682 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 327 | VAL | 0 | -0.018 | -0.021 | 23.536 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 328 | VAL | 0 | 0.004 | 0.013 | 26.832 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 329 | GLU | -1 | -0.942 | -0.971 | 24.839 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 330 | GLY | 0 | -0.050 | -0.026 | 28.232 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 331 | ARG | 1 | 0.914 | 0.935 | 30.998 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 332 | VAL | 0 | -0.027 | 0.004 | 28.827 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 333 | GLY | 0 | 0.128 | 0.075 | 30.522 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 334 | ALA | 0 | -0.078 | -0.035 | 26.257 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 335 | THR | 0 | 0.099 | 0.033 | 27.623 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 336 | SER | 0 | -0.027 | -0.005 | 24.586 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 337 | PHE | 0 | 0.004 | 0.000 | 19.073 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 338 | TYR | 0 | 0.044 | 0.030 | 17.961 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 339 | SER | 0 | 0.013 | 0.006 | 14.160 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 340 | THR | 0 | 0.002 | -0.011 | 12.069 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 342 | GLN | 0 | 0.046 | 0.011 | 7.315 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 343 | SER | 0 | 0.013 | -0.006 | 4.203 | 0.048 | 0.067 | -0.001 | -0.014 | -0.004 | 0.000 |
52 | A | 344 | ASN | 0 | -0.008 | -0.013 | 3.269 | -1.721 | -0.696 | 0.054 | -0.442 | -0.636 | -0.003 |
53 | A | 345 | GLY | 0 | 0.045 | 0.021 | 4.223 | 1.086 | 1.316 | 0.004 | -0.080 | -0.153 | 0.000 |
54 | A | 346 | LYS | 1 | 0.910 | 0.947 | 4.736 | -1.408 | -1.334 | 0.000 | -0.031 | -0.043 | 0.000 |
55 | A | 347 | TRP | 0 | 0.030 | -0.003 | 8.467 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 348 | SER | 0 | -0.003 | 0.009 | 11.027 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 349 | ASN | 0 | -0.043 | -0.008 | 13.201 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 350 | SER | 0 | 0.000 | 0.009 | 13.197 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 351 | LYS | 1 | 0.892 | 0.919 | 15.289 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 352 | LEU | 0 | 0.065 | 0.064 | 18.401 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 353 | LYS | 1 | 0.906 | 0.940 | 18.668 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 355 | GLN | 0 | -0.045 | -0.025 | 25.355 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 356 | PRO | 0 | 0.018 | -0.003 | 28.465 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 357 | VAL | 0 | 0.004 | 0.024 | 32.047 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 358 | ASP | -1 | -0.828 | -0.914 | 34.351 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 359 | CYS | 0 | -0.078 | 0.007 | 37.352 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 360 | GLY | 0 | -0.009 | 0.013 | 40.591 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 361 | ILE | 0 | -0.061 | -0.050 | 42.203 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 362 | PRO | 0 | 0.018 | 0.016 | 45.614 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 363 | GLU | -1 | -0.920 | -0.944 | 48.132 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 364 | SER | 0 | 0.007 | 0.013 | 50.921 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 365 | ILE | 0 | 0.024 | 0.011 | 54.397 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 366 | GLU | -1 | -0.926 | -0.970 | 57.429 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 367 | ASN | 0 | -0.059 | -0.034 | 61.136 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 368 | GLY | 0 | 0.026 | 0.005 | 59.580 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 369 | LYS | 1 | 0.888 | 0.967 | 57.196 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 370 | VAL | 0 | 0.015 | -0.002 | 50.830 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 371 | GLU | -1 | -1.000 | -0.988 | 51.805 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 372 | ASP | -1 | -0.940 | -0.977 | 49.881 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 373 | PRO | 0 | 0.006 | 0.008 | 45.329 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 374 | GLU | -1 | -0.973 | -0.989 | 43.572 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 375 | SER | 0 | -0.098 | -0.047 | 39.526 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 376 | THR | 0 | 0.002 | -0.019 | 40.365 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 377 | LEU | 0 | -0.030 | -0.006 | 34.419 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 378 | PHE | 0 | 0.043 | -0.003 | 34.195 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 379 | GLY | 0 | -0.063 | -0.025 | 37.095 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 380 | SER | 0 | -0.033 | 0.000 | 39.383 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 381 | VAL | 0 | 0.022 | 0.002 | 41.802 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 382 | ILE | 0 | -0.018 | 0.010 | 45.528 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 383 | ARG | 1 | 1.000 | 0.983 | 48.345 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 384 | TYR | 0 | -0.024 | -0.026 | 50.759 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 385 | THR | 0 | -0.003 | -0.009 | 54.752 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 386 | CYS | 0 | 0.005 | 0.014 | 58.431 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 387 | GLU | -1 | -0.918 | -0.957 | 61.665 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 388 | GLU | -1 | -0.929 | -0.922 | 64.025 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 389 | PRO | 0 | -0.075 | -0.067 | 66.486 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 390 | TYR | 0 | -0.009 | -0.023 | 69.119 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 391 | TYR | 0 | 0.052 | 0.024 | 65.502 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 392 | TYR | 0 | 0.011 | 0.005 | 64.936 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 393 | MET | 0 | 0.027 | -0.003 | 57.507 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 394 | GLU | -1 | -0.939 | -0.964 | 62.320 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 395 | ASN | 0 | -0.060 | -0.040 | 60.930 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 396 | GLY | 0 | 0.025 | 0.016 | 58.652 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 397 | GLY | 0 | 0.043 | 0.011 | 54.953 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 398 | GLY | 0 | -0.037 | -0.021 | 54.639 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 399 | GLY | 0 | 0.000 | -0.010 | 54.526 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 400 | GLU | -1 | -0.922 | -0.945 | 49.994 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 401 | TYR | 0 | -0.097 | -0.107 | 47.641 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 402 | HIS | 0 | 0.014 | 0.000 | 43.267 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 404 | ALA | 0 | 0.061 | 0.034 | 39.789 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 405 | GLY | 0 | 0.047 | 0.004 | 36.205 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 406 | ASN | 0 | -0.043 | -0.035 | 35.670 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 407 | GLY | 0 | 0.045 | 0.023 | 37.669 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 408 | SER | 0 | -0.036 | -0.013 | 38.818 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 409 | TRP | 0 | 0.002 | -0.011 | 42.567 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 410 | VAL | 0 | -0.026 | -0.016 | 44.028 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 411 | ASN | 0 | 0.013 | 0.019 | 46.637 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 412 | GLU | -1 | -1.009 | -1.002 | 48.938 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 413 | VAL | 0 | -0.009 | -0.006 | 49.930 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 414 | LEU | 0 | -0.025 | -0.028 | 52.755 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 415 | GLY | 0 | 0.011 | 0.022 | 48.541 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 416 | PRO | 0 | 0.016 | -0.001 | 46.769 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 417 | GLU | -1 | -0.926 | -0.934 | 48.764 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 418 | LEU | 0 | 0.019 | 0.057 | 50.682 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 419 | PRO | 0 | 0.003 | -0.001 | 53.817 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 420 | LYS | 1 | 0.972 | 1.005 | 57.005 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 422 | VAL | 0 | -0.013 | -0.014 | 62.735 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 423 | PRO | 0 | -0.002 | -0.014 | 66.389 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 424 | VAL | 0 | 0.016 | 0.026 | 69.046 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 425 | CYS | 0 | -0.074 | -0.020 | 71.390 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 426 | GLY | 0 | 0.000 | -0.024 | 74.975 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 427 | VAL | 0 | 0.035 | 0.017 | 75.048 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 428 | PRO | 0 | -0.047 | -0.004 | 76.704 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 429 | ARG | 1 | 0.926 | 0.960 | 74.575 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 430 | GLU | -1 | -0.900 | -0.955 | 78.075 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 431 | PRO | 0 | 0.047 | 0.058 | 81.664 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 432 | PHE | 0 | 0.052 | 0.019 | 84.183 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 433 | GLU | -1 | -0.830 | -0.960 | 85.578 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 434 | GLU | -1 | -0.790 | -0.889 | 88.660 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 435 | LYS | 1 | 0.784 | 0.898 | 87.206 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 436 | ALA | 0 | -0.003 | -0.002 | 92.777 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 437 | ARG | 1 | 0.894 | 0.913 | 95.216 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 438 | ALA | 0 | -0.015 | -0.004 | 98.134 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 439 | ILE | 0 | -0.034 | -0.013 | 98.135 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 440 | GLY | 0 | 0.056 | 0.040 | 100.861 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 441 | GLY | 0 | -0.043 | -0.031 | 97.135 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 442 | SER | 0 | -0.087 | -0.056 | 94.381 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 443 | ASP | -1 | -0.935 | -0.972 | 92.679 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 444 | ALA | 0 | -0.018 | -0.004 | 88.702 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 445 | ASP | -1 | -0.858 | -0.940 | 83.640 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 446 | ILE | 0 | 0.021 | -0.008 | 81.844 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 447 | LYS | 1 | 0.925 | 0.964 | 78.588 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 448 | ASN | 0 | -0.078 | -0.051 | 81.617 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 449 | PHE | 0 | -0.033 | -0.023 | 83.785 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 450 | PRO | 0 | 0.025 | 0.033 | 78.875 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 451 | TRP | 0 | 0.044 | 0.028 | 80.090 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 452 | GLN | 0 | -0.072 | -0.030 | 81.243 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 453 | VAL | 0 | 0.001 | -0.001 | 81.676 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 454 | PHE | 0 | 0.002 | -0.001 | 84.319 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 455 | PHE | 0 | 0.004 | -0.010 | 85.399 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 456 | ASP | -1 | -0.916 | -0.977 | 88.535 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 457 | ASN | 0 | -0.066 | 0.002 | 90.591 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 458 | PRO | 0 | 0.036 | 0.009 | 92.988 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 459 | TRP | 0 | -0.032 | -0.030 | 92.799 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 460 | ALA | 0 | -0.029 | -0.013 | 91.670 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 461 | GLY | 0 | 0.031 | 0.017 | 88.708 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 462 | GLY | 0 | 0.028 | 0.013 | 86.051 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 463 | ALA | 0 | -0.057 | -0.025 | 83.368 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 464 | LEU | 0 | -0.007 | 0.010 | 76.135 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 465 | ILE | 0 | 0.000 | -0.015 | 77.877 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 466 | ASN | 0 | 0.021 | 0.005 | 72.303 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 467 | GLU | -1 | -0.906 | -0.954 | 68.231 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 468 | TYR | 0 | 0.057 | 0.019 | 68.610 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 469 | TRP | 0 | -0.019 | 0.012 | 73.898 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 470 | VAL | 0 | 0.016 | 0.010 | 77.487 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 471 | LEU | 0 | -0.041 | -0.016 | 80.906 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 472 | THR | 0 | 0.031 | 0.000 | 83.430 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 473 | ALA | 0 | 0.024 | 0.025 | 87.002 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 474 | ALA | 0 | 0.013 | 0.004 | 90.400 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 475 | HIS | 0 | -0.029 | -0.024 | 91.305 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 476 | VAL | 0 | -0.038 | -0.017 | 90.013 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 477 | VAL | 0 | 0.005 | 0.007 | 87.072 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 478 | GLU | -1 | -0.909 | -0.964 | 90.435 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 479 | GLY | 0 | -0.007 | 0.012 | 92.791 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 480 | ASN | 0 | 0.005 | -0.004 | 89.804 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 481 | ARG | 1 | 0.982 | 0.979 | 87.011 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 482 | GLU | -1 | -0.959 | -0.976 | 84.487 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 483 | PRO | 0 | -0.033 | 0.004 | 84.440 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 484 | THR | 0 | 0.044 | 0.006 | 84.649 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 485 | MET | 0 | -0.007 | 0.000 | 81.640 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 486 | TYR | 0 | -0.007 | -0.018 | 82.308 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 487 | VAL | 0 | 0.036 | 0.019 | 78.230 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 488 | GLY | 0 | 0.053 | 0.026 | 79.736 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 489 | SER | 0 | -0.023 | -0.019 | 80.555 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 490 | THR | 0 | -0.007 | 0.000 | 83.736 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 491 | SER | 0 | -0.087 | -0.034 | 86.607 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 492 | VAL | 0 | 0.121 | 0.083 | 87.687 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 493 | GLN | 0 | 0.036 | -0.013 | 89.873 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 494 | THR | 0 | 0.112 | 0.063 | 90.414 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 495 | SER | 0 | -0.037 | -0.014 | 90.895 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 496 | ARG | 1 | 0.862 | 0.904 | 87.918 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 497 | LEU | 0 | 0.077 | 0.058 | 86.300 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 498 | ALA | 0 | -0.021 | -0.003 | 82.981 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 499 | LYS | 1 | 0.908 | 0.943 | 81.564 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 500 | SER | 0 | -0.047 | -0.028 | 81.519 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 501 | LYS | 1 | 0.988 | 1.024 | 73.603 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 502 | MET | 0 | 0.022 | 0.012 | 79.241 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 503 | LEU | 0 | -0.008 | -0.006 | 77.676 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 504 | THR | 0 | 0.022 | 0.000 | 77.524 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 505 | PRO | 0 | -0.025 | 0.017 | 77.874 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 506 | GLU | -1 | -0.955 | -1.005 | 73.934 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 507 | HIS | 0 | -0.019 | -0.016 | 78.374 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 508 | VAL | 0 | 0.012 | 0.020 | 80.924 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 509 | PHE | 0 | -0.027 | -0.025 | 78.586 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 510 | ILE | 0 | 0.002 | 0.000 | 84.168 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 511 | HIS | 0 | 0.050 | 0.035 | 87.013 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 512 | PRO | 0 | 0.013 | 0.004 | 86.970 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 513 | GLY | 0 | -0.011 | -0.008 | 89.874 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 514 | TRP | 0 | -0.068 | -0.014 | 92.159 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 515 | LYS | 1 | 0.897 | 0.962 | 93.931 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 516 | LEU | 0 | 0.049 | 0.018 | 93.198 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 517 | LEU | 0 | -0.046 | -0.040 | 97.315 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 518 | GLU | -1 | -0.885 | -0.935 | 100.103 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 519 | VAL | 0 | -0.025 | -0.009 | 102.175 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 520 | PRO | 0 | 0.001 | -0.001 | 99.475 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 521 | GLU | -1 | -0.919 | -0.968 | 101.627 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 522 | GLY | 0 | -0.028 | 0.004 | 103.971 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 523 | ARG | 1 | 0.825 | 0.922 | 97.840 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 524 | THR | 0 | 0.019 | 0.003 | 103.583 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 525 | ASN | 0 | -0.008 | -0.033 | 100.376 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 526 | PHE | 0 | 0.029 | -0.002 | 97.231 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 527 | ASP | -1 | -0.806 | -0.904 | 96.278 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 528 | ASN | 0 | 0.004 | 0.052 | 91.994 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 529 | ASP | -1 | -0.752 | -0.857 | 92.318 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 530 | ILE | 0 | -0.049 | -0.021 | 85.914 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 531 | ALA | 0 | -0.003 | -0.012 | 86.434 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 532 | LEU | 0 | 0.005 | 0.013 | 80.102 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 533 | VAL | 0 | 0.008 | 0.009 | 80.897 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 534 | ARG | 1 | 0.909 | 0.972 | 70.529 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 535 | LEU | 0 | -0.038 | -0.017 | 75.347 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 536 | LYS | 1 | 0.966 | 0.972 | 73.898 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 537 | ASP | -1 | -0.934 | -0.959 | 71.335 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 538 | PRO | 0 | -0.026 | 0.003 | 68.004 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 539 | VAL | 0 | -0.042 | -0.036 | 71.237 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 540 | LYS | 1 | 0.786 | 0.880 | 65.468 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 541 | MET | 0 | -0.016 | 0.018 | 70.416 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 542 | GLY | 0 | 0.033 | 0.000 | 71.025 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 543 | PRO | 0 | -0.060 | -0.038 | 72.865 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 544 | THR | 0 | -0.059 | -0.026 | 75.619 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 545 | VAL | 0 | 0.032 | 0.020 | 75.703 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 546 | SER | 0 | 0.012 | -0.006 | 74.876 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 547 | PRO | 0 | 0.043 | 0.023 | 74.013 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 548 | ILE | 0 | -0.025 | 0.014 | 77.102 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 550 | LEU | 0 | 0.055 | 0.015 | 78.405 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 551 | PRO | 0 | -0.034 | 0.002 | 80.266 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 552 | GLY | 0 | 0.048 | 0.030 | 80.140 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 553 | THR | 0 | 0.018 | -0.013 | 80.766 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 554 | SER | 0 | -0.041 | -0.059 | 81.669 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 555 | SER | 0 | 0.005 | -0.017 | 83.633 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 556 | ASP | -1 | -0.815 | -0.858 | 82.958 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 557 | TYR | 0 | -0.013 | -0.030 | 80.472 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 558 | ASN | 0 | -0.082 | -0.040 | 86.277 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 559 | LEU | 0 | -0.006 | -0.003 | 89.950 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 560 | MET | 0 | -0.035 | -0.016 | 92.382 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 561 | ASP | -1 | -0.878 | -0.957 | 95.191 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 562 | GLY | 0 | -0.074 | -0.048 | 97.683 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 563 | ASP | -1 | -0.830 | -0.901 | 92.224 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 564 | LEU | 0 | -0.068 | -0.046 | 92.188 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 565 | GLY | 0 | 0.041 | 0.028 | 90.688 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 566 | LEU | 0 | -0.106 | -0.050 | 87.605 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 567 | ILE | 0 | 0.006 | 0.017 | 90.204 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 568 | SER | 0 | 0.024 | -0.022 | 88.987 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 569 | GLY | 0 | 0.026 | 0.018 | 91.110 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 570 | TRP | 0 | -0.017 | -0.030 | 86.513 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 571 | GLY | 0 | -0.060 | -0.026 | 93.529 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 572 | ARG | 1 | 0.899 | 0.946 | 96.530 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 573 | THR | 0 | -0.072 | -0.030 | 99.011 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 574 | GLU | -1 | -0.819 | -0.908 | 97.122 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 575 | LYS | 1 | 0.893 | 0.941 | 97.496 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 576 | ARG | 1 | 0.976 | 0.979 | 96.969 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 577 | ASP | -1 | -0.851 | -0.905 | 97.511 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 578 | ARG | 1 | 0.809 | 0.906 | 97.066 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 579 | ALA | 0 | -0.037 | -0.014 | 92.238 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 580 | VAL | 0 | 0.008 | 0.001 | 93.355 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 581 | ARG | 1 | 0.944 | 0.956 | 87.977 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 582 | LEU | 0 | 0.004 | 0.033 | 87.220 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 583 | LYS | 1 | 0.917 | 0.961 | 91.040 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 584 | ALA | 0 | 0.037 | 0.029 | 90.856 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 585 | ALA | 0 | -0.013 | -0.018 | 93.030 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 586 | ARG | 1 | 0.864 | 0.966 | 88.741 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 587 | LEU | 0 | -0.030 | -0.026 | 94.794 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 588 | PRO | 0 | 0.008 | 0.017 | 95.433 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 589 | VAL | 0 | 0.019 | 0.020 | 94.022 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 590 | ALA | 0 | 0.005 | 0.007 | 97.165 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 591 | PRO | 0 | 0.025 | 0.011 | 100.213 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 592 | LEU | 0 | 0.030 | 0.000 | 99.895 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 593 | ARG | 1 | 0.915 | 0.954 | 102.245 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 594 | LYS | 1 | 0.902 | 0.966 | 104.797 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 595 | CYS | 0 | 0.037 | 0.014 | 96.271 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 596 | LYS | 1 | 0.927 | 0.991 | 105.110 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 597 | GLU | -1 | -0.903 | -0.922 | 107.569 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 598 | VAL | 0 | -0.033 | -0.034 | 108.606 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 608 | GLU | -1 | -0.980 | -0.983 | 111.929 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 609 | ALA | 0 | 0.038 | -0.014 | 110.173 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 610 | TYR | 0 | -0.074 | -0.015 | 104.861 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 611 | VAL | 0 | -0.015 | 0.013 | 101.840 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 612 | PHE | 0 | 0.012 | -0.021 | 101.502 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 613 | THR | 0 | 0.003 | 0.003 | 97.226 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 614 | PRO | 0 | 0.010 | -0.012 | 96.005 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 615 | ASN | 0 | -0.018 | 0.009 | 92.854 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 616 | MET | 0 | -0.023 | 0.012 | 94.229 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 617 | ILE | 0 | -0.025 | -0.007 | 91.668 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 619 | ALA | 0 | 0.011 | 0.000 | 96.789 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 620 | GLY | 0 | 0.009 | 0.011 | 98.886 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 621 | GLY | 0 | 0.039 | -0.008 | 101.141 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 622 | GLU | -1 | -0.854 | -0.907 | 102.999 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 623 | LYS | 1 | 0.980 | 0.976 | 106.057 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 624 | GLY | 0 | -0.022 | -0.018 | 105.618 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 625 | MET | 0 | -0.042 | 0.009 | 100.194 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 626 | ASP | -1 | -0.827 | -0.937 | 100.948 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 627 | SER | 0 | -0.013 | -0.001 | 98.553 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 628 | CYS | 0 | 0.038 | 0.023 | 97.874 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 629 | LYS | 1 | 0.861 | 0.944 | 96.035 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 630 | GLY | 0 | 0.014 | 0.028 | 93.768 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 631 | ASP | -1 | -0.761 | -0.879 | 91.776 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 632 | SER | 0 | 0.015 | 0.003 | 92.738 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 633 | GLY | 0 | 0.055 | 0.023 | 90.424 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 634 | GLY | 0 | 0.018 | 0.026 | 88.302 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 635 | ALA | 0 | -0.014 | -0.017 | 85.955 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 636 | PHE | 0 | -0.049 | -0.018 | 88.032 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 637 | ALA | 0 | -0.002 | -0.009 | 85.881 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 638 | VAL | 0 | 0.013 | 0.007 | 86.589 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 639 | GLN | 0 | -0.044 | -0.023 | 84.519 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 640 | ASP | -1 | -0.794 | -0.896 | 80.244 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 641 | PRO | 0 | -0.026 | 0.001 | 82.469 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 642 | ASN | 0 | -0.021 | -0.013 | 78.550 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 643 | ASP | -1 | -0.866 | -0.903 | 76.037 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 644 | LYS | 1 | 0.945 | 0.957 | 79.365 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 645 | THR | 0 | -0.083 | -0.049 | 77.360 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 646 | LYS | 1 | 0.945 | 0.986 | 75.812 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 647 | PHE | 0 | -0.027 | -0.024 | 79.518 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 648 | TYR | 0 | 0.012 | -0.010 | 80.830 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 649 | ALA | 0 | 0.016 | 0.001 | 82.719 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 650 | ALA | 0 | 0.021 | 0.016 | 85.039 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 651 | GLY | 0 | -0.002 | -0.029 | 87.693 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 652 | LEU | 0 | -0.003 | 0.014 | 86.343 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 653 | VAL | 0 | -0.074 | -0.035 | 90.338 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 654 | SER | 0 | 0.031 | -0.012 | 93.523 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 655 | TRP | 0 | -0.060 | -0.043 | 95.964 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | A | 656 | GLY | 0 | 0.035 | 0.031 | 98.371 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 657 | PRO | 0 | 0.006 | -0.009 | 99.609 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | A | 658 | GLN | 0 | 0.004 | 0.036 | 102.135 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 659 | CYS | 0 | -0.096 | -0.067 | 100.891 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 660 | GLY | 0 | 0.054 | 0.021 | 102.278 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 661 | THR | 0 | -0.075 | -0.018 | 104.088 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | A | 662 | TYR | 0 | -0.010 | -0.011 | 102.522 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | A | 663 | GLY | 0 | -0.018 | -0.018 | 99.081 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | A | 664 | LEU | 0 | 0.042 | 0.013 | 98.204 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | A | 665 | TYR | 0 | -0.014 | -0.010 | 93.085 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | A | 666 | THR | 0 | 0.026 | 0.011 | 90.587 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | A | 667 | ARG | 1 | 0.879 | 0.937 | 90.425 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | A | 668 | VAL | 0 | 0.016 | 0.018 | 84.853 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | A | 669 | LYS | 1 | 0.863 | 0.919 | 85.557 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | A | 670 | ASN | 0 | -0.072 | -0.026 | 85.896 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | A | 671 | TYR | 0 | -0.072 | -0.103 | 86.084 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | A | 672 | VAL | 0 | 0.027 | 0.017 | 80.143 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | A | 673 | ASP | -1 | -0.879 | -0.937 | 80.588 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | A | 674 | TRP | 0 | -0.022 | -0.020 | 80.429 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | A | 675 | ILE | 0 | -0.002 | 0.007 | 79.040 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | A | 676 | MET | 0 | 0.037 | 0.019 | 76.067 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | A | 677 | LYS | 1 | 0.795 | 0.902 | 76.023 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | A | 678 | THR | 0 | 0.007 | -0.011 | 76.717 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
373 | A | 679 | MET | 0 | -0.010 | -0.004 | 74.150 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
374 | A | 680 | GLN | 0 | -0.065 | -0.039 | 71.710 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
375 | A | 681 | GLU | -1 | -0.850 | -0.903 | 72.115 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
376 | A | 682 | ASN | 0 | -0.075 | -0.042 | 74.283 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
377 | A | 683 | SER | 0 | 0.031 | 0.023 | 69.354 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
378 | A | 684 | THR | 0 | 0.035 | 0.018 | 66.520 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |