![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 39R4L
Calculation Name: 5HQG-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5HQG
Chain ID: A
UniProt ID: Q8NHY2
Base Structure: X-ray
Registration Date: 2023-09-19
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 | 328 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5278799.608459 |
---|---|
FMO2-HF: Nuclear repulsion | 5147906.656991 |
FMO2-HF: Total energy | -130892.951468 |
FMO2-MP2: Total energy | -131270.713377 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F029598/ligand_interaction/ligand_F029598.png)
Ligand Interaction
![ligand interaction](./Kdata/F029598/ligand_interaction/ligand_interaction_F029598.png)
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:391:GLU)
Summations of interaction energy for
fragment #1(A:391:GLU)
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. |
-63.873 | -60.82 | 0.071 | -1.168 | -1.956 | 0.005 |
Interaction energy analysis for fragmet #1(A:391:GLU)
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 | 393 | GLN | 0 | 0.023 | 0.011 | 3.806 | -11.456 | -9.271 | 0.019 | -0.963 | -1.241 | 0.005 |
4 | A | 394 | GLU | -1 | -0.799 | -0.901 | 3.213 | 24.844 | 25.392 | 0.053 | -0.140 | -0.461 | 0.000 |
5 | A | 395 | CYS | 0 | -0.059 | -0.013 | 4.391 | -7.444 | -7.124 | -0.001 | -0.065 | -0.254 | 0.000 |
6 | A | 396 | LEU | 0 | 0.006 | -0.004 | 5.810 | -4.888 | -4.888 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 397 | SER | 0 | -0.005 | 0.000 | 7.887 | -3.933 | -3.933 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 398 | LYS | 1 | 0.834 | 0.904 | 7.940 | -29.374 | -29.374 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 399 | PHE | 0 | -0.048 | -0.001 | 9.912 | -2.138 | -2.138 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 400 | THR | 0 | 0.004 | 0.000 | 11.707 | -1.686 | -1.686 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 401 | ARG | 1 | 0.811 | 0.919 | 13.254 | -18.949 | -18.949 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 402 | TYR | 0 | -0.055 | -0.034 | 14.891 | -0.727 | -0.727 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 403 | ASN | 0 | -0.021 | -0.018 | 17.995 | 0.808 | 0.808 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 404 | SER | 0 | -0.025 | -0.012 | 20.681 | -0.563 | -0.563 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 405 | VAL | 0 | 0.004 | 0.002 | 23.232 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 406 | ARG | 1 | 0.971 | 0.995 | 25.808 | -10.066 | -10.066 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 407 | PRO | 0 | -0.036 | -0.032 | 29.015 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 408 | LEU | 0 | -0.001 | 0.002 | 29.393 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 409 | ALA | 0 | 0.060 | 0.036 | 32.971 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 410 | THR | 0 | -0.058 | -0.047 | 34.554 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 411 | LEU | 0 | 0.073 | 0.046 | 35.743 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 412 | SER | 0 | -0.008 | 0.027 | 38.506 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 413 | TYR | 0 | -0.068 | -0.052 | 38.946 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 414 | ALA | 0 | 0.001 | 0.005 | 40.846 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 415 | SER | 0 | -0.067 | -0.053 | 43.748 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 416 | ASP | -1 | -0.755 | -0.880 | 44.495 | 6.678 | 6.678 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 417 | LEU | 0 | -0.012 | -0.007 | 45.889 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 418 | TYR | 0 | -0.015 | -0.012 | 49.320 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 419 | ASN | 0 | -0.076 | -0.044 | 48.279 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 420 | GLY | 0 | -0.028 | 0.000 | 47.963 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 421 | SER | 0 | -0.044 | -0.029 | 42.532 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 422 | SER | 0 | 0.057 | 0.014 | 42.063 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 423 | ILE | 0 | -0.001 | 0.005 | 36.517 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 424 | VAL | 0 | 0.013 | 0.018 | 34.149 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 425 | SER | 0 | -0.062 | -0.043 | 34.283 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 426 | SER | 0 | 0.010 | -0.001 | 32.039 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 427 | ILE | 0 | -0.020 | -0.018 | 30.180 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 428 | GLU | -1 | -0.926 | -0.966 | 28.619 | 10.950 | 10.950 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 429 | PHE | 0 | 0.024 | 0.003 | 28.447 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 430 | ASP | -1 | -0.758 | -0.883 | 30.965 | 8.972 | 8.972 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 431 | ARG | 1 | 0.801 | 0.883 | 30.358 | -8.643 | -8.643 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 432 | ASP | -1 | -0.839 | -0.937 | 29.670 | 9.266 | 9.266 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 433 | CYS | 0 | -0.092 | -0.028 | 28.006 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 434 | ASP | -1 | -0.785 | -0.873 | 30.774 | 8.694 | 8.694 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 435 | TYR | 0 | 0.012 | -0.002 | 34.263 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 436 | PHE | 0 | -0.026 | -0.005 | 32.310 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 437 | ALA | 0 | -0.021 | -0.003 | 34.046 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 438 | ILE | 0 | 0.007 | -0.006 | 34.443 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 439 | ALA | 0 | 0.021 | 0.010 | 36.339 | -0.283 | -0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 440 | GLY | 0 | 0.075 | 0.031 | 36.986 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 441 | VAL | 0 | -0.061 | -0.035 | 39.213 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 442 | THR | 0 | 0.021 | 0.007 | 42.158 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 443 | LYS | 1 | 0.880 | 0.963 | 43.516 | -6.745 | -6.745 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 444 | LYS | 1 | 0.872 | 0.949 | 43.590 | -6.716 | -6.716 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 445 | ILE | 0 | 0.035 | 0.022 | 39.027 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 446 | LYS | 1 | 0.849 | 0.934 | 40.117 | -7.296 | -7.296 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 447 | VAL | 0 | 0.022 | 0.012 | 38.323 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 448 | TYR | 0 | 0.033 | 0.005 | 37.278 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 449 | GLU | -1 | -0.832 | -0.916 | 37.309 | 7.721 | 7.721 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 450 | TYR | 0 | -0.041 | -0.048 | 29.702 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 451 | ASP | -1 | -0.850 | -0.946 | 34.669 | 8.741 | 8.741 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 452 | THR | 0 | -0.025 | -0.009 | 36.545 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 453 | VAL | 0 | -0.048 | -0.018 | 36.027 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 454 | ILE | 0 | -0.101 | -0.044 | 32.793 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 455 | GLN | 0 | -0.049 | -0.022 | 36.155 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 456 | ASP | -1 | -0.874 | -0.917 | 39.446 | 6.892 | 6.892 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 457 | ALA | 0 | -0.010 | -0.021 | 40.664 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 458 | VAL | 0 | -0.100 | -0.066 | 42.731 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 459 | ASP | -1 | -0.834 | -0.920 | 46.048 | 6.419 | 6.419 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 460 | ILE | 0 | -0.079 | -0.028 | 44.127 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 461 | HIS | 0 | 0.018 | 0.017 | 39.577 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 462 | TYR | 0 | -0.084 | -0.042 | 43.291 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 463 | PRO | 0 | -0.085 | -0.050 | 42.201 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 464 | GLU | -1 | -0.905 | -0.935 | 41.924 | 6.872 | 6.872 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 465 | ASN | 0 | 0.008 | -0.011 | 43.170 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 466 | GLU | -1 | -0.873 | -0.944 | 43.476 | 6.815 | 6.815 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 467 | MET | 0 | -0.032 | 0.010 | 41.558 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 468 | THR | 0 | -0.016 | -0.005 | 45.093 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 469 | CYS | 0 | -0.018 | -0.011 | 43.881 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 470 | ASN | 0 | -0.031 | -0.022 | 46.531 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 471 | SER | 0 | -0.064 | -0.057 | 45.664 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 472 | LYS | 1 | 0.900 | 0.963 | 41.931 | -7.126 | -7.126 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 473 | ILE | 0 | 0.059 | 0.035 | 38.225 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 474 | SER | 0 | -0.098 | -0.066 | 36.446 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 475 | CYS | 0 | -0.020 | 0.004 | 32.621 | 0.406 | 0.406 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 476 | ILE | 0 | 0.001 | 0.002 | 33.622 | -0.332 | -0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 477 | SER | 0 | 0.014 | 0.012 | 30.944 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 478 | TRP | 0 | 0.082 | 0.043 | 32.167 | -0.415 | -0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 479 | SER | 0 | -0.023 | 0.002 | 32.088 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 480 | SER | 0 | 0.031 | 0.008 | 29.454 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 481 | TYR | 0 | 0.020 | 0.008 | 31.415 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 482 | HIS | 0 | -0.003 | 0.003 | 34.404 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 483 | LYS | 1 | 0.820 | 0.909 | 35.788 | -8.342 | -8.342 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 484 | ASN | 0 | 0.074 | 0.023 | 37.034 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 485 | LEU | 0 | -0.085 | -0.007 | 37.811 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 486 | LEU | 0 | 0.022 | 0.015 | 35.989 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 487 | ALA | 0 | -0.015 | 0.006 | 36.490 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 488 | SER | 0 | 0.037 | 0.020 | 37.041 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 489 | SER | 0 | 0.029 | 0.012 | 37.040 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 490 | ASP | -1 | -0.780 | -0.896 | 39.272 | 7.216 | 7.216 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 491 | TYR | 0 | -0.031 | -0.066 | 38.889 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 492 | GLU | -1 | -0.868 | -0.914 | 43.273 | 6.454 | 6.454 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 493 | GLY | 0 | -0.026 | 0.006 | 42.824 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 494 | THR | 0 | -0.050 | -0.024 | 43.355 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 495 | VAL | 0 | 0.004 | -0.004 | 39.237 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 496 | ILE | 0 | -0.031 | -0.010 | 41.580 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 497 | LEU | 0 | -0.046 | -0.015 | 39.554 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 498 | TRP | 0 | -0.001 | -0.044 | 41.055 | -0.354 | -0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 499 | ASP | -1 | -0.835 | -0.912 | 41.765 | 7.145 | 7.145 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 500 | GLY | 0 | -0.008 | -0.024 | 40.698 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 501 | PHE | 0 | 0.004 | 0.001 | 38.908 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 502 | THR | 0 | 0.004 | -0.002 | 44.271 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 503 | GLY | 0 | -0.006 | 0.004 | 45.853 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 504 | GLN | 0 | -0.025 | -0.007 | 46.984 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 505 | ARG | 1 | 0.904 | 0.959 | 46.257 | -6.336 | -6.336 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 506 | SER | 0 | -0.001 | 0.007 | 44.099 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 507 | LYS | 1 | 0.877 | 0.941 | 44.177 | -6.705 | -6.705 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 508 | VAL | 0 | 0.021 | 0.006 | 45.318 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 509 | TYR | 0 | -0.028 | -0.006 | 41.594 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 510 | GLN | 0 | -0.005 | -0.013 | 44.950 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 511 | GLU | -1 | -0.769 | -0.884 | 44.438 | 6.881 | 6.881 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 512 | HIS | 0 | -0.090 | -0.064 | 39.157 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 513 | GLU | -1 | -0.916 | -0.944 | 44.022 | 6.603 | 6.603 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 514 | LYS | 1 | 0.910 | 0.949 | 43.058 | -7.168 | -7.168 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 515 | ARG | 1 | 0.970 | 1.002 | 39.878 | -7.616 | -7.616 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 516 | CYS | 0 | -0.028 | 0.038 | 38.510 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 517 | TRP | 0 | -0.063 | -0.018 | 34.604 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 518 | SER | 0 | -0.024 | -0.008 | 31.575 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 519 | VAL | 0 | 0.063 | 0.012 | 33.411 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 520 | ASP | -1 | -0.825 | -0.917 | 28.517 | 10.873 | 10.873 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 521 | PHE | 0 | 0.054 | 0.015 | 31.590 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 522 | ASN | 0 | -0.036 | -0.028 | 30.200 | 0.587 | 0.587 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 523 | LEU | 0 | 0.028 | 0.014 | 24.715 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 524 | MET | 0 | -0.051 | -0.023 | 26.258 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 525 | ASP | -1 | -0.835 | -0.935 | 29.735 | 8.355 | 8.355 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 526 | PRO | 0 | -0.004 | 0.011 | 33.430 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 527 | LYS | 1 | 0.850 | 0.922 | 35.762 | -7.418 | -7.418 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 528 | LEU | 0 | -0.001 | 0.024 | 34.441 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 529 | LEU | 0 | 0.016 | 0.019 | 34.113 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 530 | ALA | 0 | -0.021 | -0.004 | 32.551 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 531 | SER | 0 | 0.032 | 0.017 | 34.581 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 532 | GLY | 0 | -0.008 | -0.002 | 34.646 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 533 | SER | 0 | -0.007 | -0.013 | 35.636 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 534 | ASP | -1 | -0.841 | -0.935 | 37.907 | 8.262 | 8.262 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 535 | ASP | -1 | -0.863 | -0.921 | 39.674 | 7.586 | 7.586 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 536 | ALA | 0 | -0.001 | 0.004 | 37.677 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 537 | LYS | 1 | 0.943 | 0.987 | 37.998 | -7.200 | -7.200 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 538 | VAL | 0 | -0.025 | -0.018 | 32.664 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 539 | LYS | 1 | 0.865 | 0.950 | 35.939 | -7.386 | -7.386 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 540 | LEU | 0 | -0.015 | -0.016 | 33.900 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 541 | TRP | 0 | 0.047 | 0.007 | 37.565 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 542 | SER | 0 | 0.044 | 0.002 | 38.478 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 543 | THR | 0 | 0.041 | 0.013 | 39.270 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 544 | ASN | 0 | -0.075 | -0.027 | 42.040 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 545 | LEU | 0 | -0.018 | -0.016 | 43.625 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 546 | ASP | -1 | -0.842 | -0.928 | 45.420 | 6.386 | 6.386 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 547 | ASN | 0 | -0.038 | -0.019 | 46.479 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 548 | SER | 0 | -0.086 | -0.044 | 41.505 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 549 | VAL | 0 | -0.036 | -0.023 | 39.324 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 550 | ALA | 0 | -0.010 | -0.013 | 38.179 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 551 | SER | 0 | -0.026 | -0.014 | 38.421 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 552 | ILE | 0 | -0.042 | -0.014 | 32.528 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 553 | GLU | -1 | -0.856 | -0.935 | 36.641 | 7.642 | 7.642 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 554 | ALA | 0 | -0.049 | -0.009 | 34.335 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 555 | LYS | 1 | 0.914 | 0.941 | 32.514 | -9.524 | -9.524 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 556 | ALA | 0 | -0.008 | -0.018 | 35.261 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 557 | ASN | 0 | 0.037 | 0.024 | 36.325 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 558 | VAL | 0 | -0.001 | 0.014 | 32.311 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 559 | CYS | 0 | -0.061 | -0.028 | 31.200 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 560 | CYS | 0 | -0.034 | 0.007 | 28.325 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 561 | VAL | 0 | 0.012 | 0.011 | 29.266 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 562 | LYS | 1 | 0.889 | 0.952 | 24.553 | -11.498 | -11.498 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 563 | PHE | 0 | 0.011 | 0.012 | 26.435 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 564 | SER | 0 | 0.005 | 0.007 | 21.942 | 0.401 | 0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 565 | PRO | 0 | 0.015 | -0.006 | 19.981 | -0.437 | -0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 566 | SER | 0 | -0.015 | -0.013 | 20.047 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 567 | SER | 0 | -0.006 | -0.030 | 22.463 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 568 | ARG | 1 | 0.879 | 0.969 | 25.522 | -9.068 | -9.068 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 569 | TYR | 0 | -0.006 | -0.018 | 28.116 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 570 | HIS | 0 | 0.115 | 0.143 | 24.433 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 571 | LEU | 0 | 0.010 | 0.017 | 26.536 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 572 | ALA | 0 | -0.012 | -0.003 | 23.856 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 573 | PHE | 0 | -0.011 | -0.011 | 25.981 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 574 | GLY | 0 | 0.014 | 0.007 | 27.686 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 575 | CYS | 0 | -0.017 | 0.009 | 28.340 | -0.468 | -0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 576 | ALA | 0 | 0.025 | -0.012 | 30.687 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 577 | ASP | -1 | -0.806 | -0.902 | 30.738 | 9.947 | 9.947 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 578 | HIS | 0 | -0.029 | -0.012 | 28.455 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 579 | CYS | 0 | -0.092 | -0.040 | 26.313 | 0.558 | 0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 580 | VAL | 0 | 0.019 | 0.010 | 22.820 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 581 | HIS | 0 | -0.055 | -0.028 | 25.264 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 582 | TYR | 0 | -0.037 | -0.089 | 22.459 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 583 | TYR | 0 | 0.037 | -0.005 | 25.549 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 584 | ASP | -1 | -0.796 | -0.920 | 27.267 | 11.097 | 11.097 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 585 | LEU | 0 | -0.044 | -0.013 | 29.273 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 586 | ARG | 1 | 0.888 | 0.961 | 28.218 | -10.342 | -10.342 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 587 | ASN | 0 | 0.014 | -0.002 | 32.978 | -0.419 | -0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 588 | THR | 0 | 0.052 | 0.023 | 32.859 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 589 | LYS | 1 | 0.925 | 0.966 | 34.762 | -7.825 | -7.825 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 590 | GLN | 0 | -0.083 | -0.037 | 31.401 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 591 | PRO | 0 | 0.015 | 0.019 | 28.664 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 592 | ILE | 0 | -0.010 | 0.002 | 23.910 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 593 | MET | 0 | -0.025 | -0.016 | 22.039 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 594 | VAL | 0 | -0.013 | 0.001 | 24.911 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 595 | PHE | 0 | -0.030 | -0.010 | 19.019 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 596 | LYS | 1 | 0.990 | 0.981 | 23.120 | -11.409 | -11.409 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 597 | GLY | 0 | 0.026 | -0.016 | 22.106 | 0.702 | 0.702 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 598 | HIS | 0 | -0.073 | -0.023 | 22.381 | 0.368 | 0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 599 | ARG | 1 | 0.944 | 0.978 | 24.613 | -12.114 | -12.114 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 600 | LYS | 1 | 0.930 | 0.975 | 27.989 | -10.415 | -10.415 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 601 | ALA | 0 | 0.064 | 0.034 | 28.714 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 602 | VAL | 0 | -0.028 | -0.006 | 25.470 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 603 | SER | 0 | 0.028 | 0.012 | 27.873 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 604 | TYR | 0 | 0.027 | -0.007 | 25.395 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 605 | ALA | 0 | 0.040 | 0.002 | 23.236 | 0.422 | 0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 606 | LYS | 1 | 0.910 | 0.970 | 20.898 | -12.106 | -12.106 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 607 | PHE | 0 | 0.022 | 0.002 | 19.390 | 0.485 | 0.485 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 608 | VAL | 0 | -0.042 | -0.013 | 13.426 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 609 | SER | 0 | 0.032 | 0.016 | 13.960 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 610 | GLY | 0 | 0.021 | 0.010 | 16.474 | -0.540 | -0.540 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 611 | GLU | -1 | -0.892 | -0.960 | 13.225 | 18.464 | 18.464 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 612 | GLU | -1 | -0.891 | -0.930 | 10.458 | 26.541 | 26.541 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 613 | ILE | 0 | 0.004 | 0.010 | 14.991 | -0.828 | -0.828 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 614 | VAL | 0 | 0.006 | 0.011 | 16.910 | 0.919 | 0.919 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 615 | SER | 0 | -0.005 | 0.010 | 18.581 | -0.617 | -0.617 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 616 | ALA | 0 | 0.022 | 0.000 | 21.129 | 0.583 | 0.583 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 617 | SER | 0 | -0.018 | -0.009 | 23.805 | -0.502 | -0.502 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 618 | THR | 0 | 0.012 | 0.031 | 26.229 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 619 | ASP | -1 | -0.851 | -0.950 | 24.952 | 12.253 | 12.253 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 620 | SER | 0 | 0.015 | -0.012 | 25.226 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 621 | GLN | 0 | -0.078 | -0.034 | 20.290 | 1.248 | 1.248 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 622 | LEU | 0 | 0.030 | 0.031 | 18.620 | -0.369 | -0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 623 | LYS | 1 | 0.835 | 0.923 | 17.239 | -14.656 | -14.656 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 624 | LEU | 0 | 0.028 | 0.033 | 11.242 | -0.566 | -0.566 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 625 | TRP | 0 | -0.037 | -0.044 | 14.950 | 0.639 | 0.639 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 626 | ASN | 0 | 0.049 | 0.021 | 11.593 | -0.531 | -0.531 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 627 | VAL | 0 | 0.026 | 0.032 | 14.804 | -0.696 | -0.696 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 628 | GLY | 0 | 0.041 | 0.024 | 16.466 | -0.858 | -0.858 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 629 | LYS | 1 | 0.904 | 0.950 | 12.686 | -21.918 | -21.918 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 630 | PRO | 0 | 0.061 | 0.028 | 17.324 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 631 | TYR | 0 | -0.047 | -0.031 | 18.328 | -0.705 | -0.705 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 632 | CYS | 0 | -0.072 | -0.031 | 16.184 | 0.640 | 0.640 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 633 | LEU | 0 | -0.001 | -0.005 | 10.229 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 634 | ARG | 1 | 0.923 | 0.981 | 6.789 | -31.345 | -31.345 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 635 | SER | 0 | -0.042 | -0.023 | 13.103 | -1.913 | -1.913 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 636 | PHE | 0 | -0.045 | -0.005 | 12.764 | 0.781 | 0.781 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 637 | LYS | 1 | 0.892 | 0.934 | 16.825 | -16.527 | -16.527 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 638 | GLY | 0 | 0.056 | 0.027 | 19.031 | 0.697 | 0.697 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 639 | HIS | 0 | 0.005 | 0.030 | 21.238 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 640 | ILE | 0 | -0.010 | -0.004 | 24.300 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 641 | ASN | 0 | -0.089 | -0.062 | 26.550 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 642 | GLU | -1 | -0.845 | -0.910 | 28.324 | 10.959 | 10.959 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 643 | LYS | 1 | 0.861 | 0.934 | 30.977 | -8.464 | -8.464 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 644 | ASN | 0 | -0.033 | -0.020 | 32.762 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 645 | PHE | 0 | -0.004 | -0.012 | 30.784 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 646 | VAL | 0 | 0.031 | 0.016 | 26.848 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 647 | GLY | 0 | 0.038 | 0.036 | 27.745 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 648 | LEU | 0 | -0.047 | -0.041 | 20.541 | 0.357 | 0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 649 | ALA | 0 | 0.002 | 0.012 | 22.260 | -0.332 | -0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 650 | SER | 0 | -0.042 | -0.030 | 16.831 | 0.692 | 0.692 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 651 | ASN | 0 | 0.105 | 0.068 | 17.225 | -1.285 | -1.285 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 652 | GLY | 0 | 0.017 | 0.012 | 14.843 | 0.555 | 0.555 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 653 | ASP | -1 | -0.835 | -0.917 | 9.652 | 26.341 | 26.341 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 654 | TYR | 0 | -0.070 | -0.062 | 12.083 | 1.190 | 1.190 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 655 | ILE | 0 | -0.029 | -0.021 | 14.693 | -0.809 | -0.809 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 656 | ALA | 0 | 0.043 | 0.029 | 17.289 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 657 | CYS | 0 | -0.032 | -0.019 | 20.761 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 658 | GLY | 0 | 0.062 | 0.034 | 23.555 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 659 | SER | 0 | -0.026 | -0.048 | 26.138 | 0.430 | 0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 660 | GLU | -1 | -0.734 | -0.883 | 28.189 | 9.685 | 9.685 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 661 | ASN | 0 | 0.041 | 0.048 | 27.966 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 662 | ASN | 0 | 0.016 | 0.011 | 31.764 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 663 | SER | 0 | -0.025 | -0.016 | 27.937 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 664 | LEU | 0 | 0.004 | 0.001 | 24.024 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 665 | TYR | 0 | -0.007 | -0.009 | 21.510 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 666 | LEU | 0 | 0.041 | 0.028 | 17.319 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 667 | TYR | 0 | -0.011 | -0.027 | 15.091 | 0.428 | 0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 668 | TYR | 0 | 0.105 | 0.059 | 6.190 | 0.971 | 0.971 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 669 | LYS | 1 | 0.868 | 0.919 | 8.320 | -27.278 | -27.278 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 670 | GLY | 0 | 0.008 | -0.016 | 7.392 | 0.436 | 0.436 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 671 | LEU | 0 | -0.034 | -0.036 | 7.419 | 3.538 | 3.538 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 672 | SER | 0 | -0.046 | -0.030 | 10.005 | -1.290 | -1.290 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 673 | LYS | 1 | 0.934 | 0.960 | 13.168 | -19.917 | -19.917 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 674 | THR | 0 | 0.023 | 0.003 | 15.068 | 0.539 | 0.539 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 675 | LEU | 0 | -0.027 | 0.007 | 13.967 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 676 | LEU | 0 | -0.002 | 0.008 | 17.040 | -0.387 | -0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 677 | THR | 0 | -0.026 | -0.029 | 20.676 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 678 | PHE | 0 | 0.016 | 0.021 | 24.021 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 679 | LYS | 1 | 0.897 | 0.954 | 27.066 | -9.614 | -9.614 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 680 | PHE | 0 | -0.012 | -0.010 | 29.581 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 681 | ASP | -1 | -0.881 | -0.925 | 33.205 | 8.554 | 8.554 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 682 | THR | 0 | -0.038 | -0.036 | 36.676 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 683 | VAL | 0 | 0.030 | 0.024 | 39.473 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 697 | ASN | 0 | -0.034 | -0.031 | 37.047 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 698 | GLU | -1 | -0.832 | -0.890 | 36.736 | 8.075 | 8.075 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 699 | PHE | 0 | -0.067 | -0.048 | 32.285 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 700 | VAL | 0 | -0.029 | 0.013 | 28.250 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 701 | SER | 0 | -0.043 | -0.054 | 30.703 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 702 | ALA | 0 | -0.018 | -0.004 | 29.557 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 703 | VAL | 0 | -0.005 | -0.013 | 24.383 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 704 | CYS | 0 | -0.017 | 0.015 | 25.664 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 705 | TRP | 0 | -0.004 | -0.007 | 18.776 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 706 | ARG | 1 | 0.929 | 0.988 | 23.922 | -10.272 | -10.272 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 707 | ALA | 0 | -0.037 | -0.014 | 22.471 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 708 | LEU | 0 | 0.033 | 0.007 | 23.567 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 709 | PRO | 0 | -0.056 | -0.033 | 23.347 | 0.488 | 0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 710 | ASP | -1 | -0.969 | -0.967 | 22.320 | 11.845 | 11.845 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 711 | GLY | 0 | 0.063 | 0.019 | 21.632 | -0.513 | -0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 712 | GLU | -1 | -0.860 | -0.907 | 18.073 | 16.315 | 16.315 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 713 | SER | 0 | -0.011 | -0.015 | 19.153 | -0.563 | -0.563 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 714 | ASN | 0 | 0.023 | -0.009 | 20.081 | 1.021 | 1.021 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 715 | VAL | 0 | 0.010 | 0.020 | 21.927 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 716 | LEU | 0 | -0.030 | -0.015 | 22.061 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 717 | ILE | 0 | 0.010 | 0.018 | 25.681 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 718 | ALA | 0 | -0.011 | -0.003 | 27.596 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 719 | ALA | 0 | 0.031 | 0.014 | 29.497 | -0.303 | -0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 720 | ASN | 0 | 0.015 | 0.007 | 32.007 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 721 | SER | 0 | -0.017 | -0.027 | 34.295 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 722 | GLN | 0 | 0.014 | -0.002 | 37.143 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 723 | GLY | 0 | 0.020 | 0.026 | 38.202 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 724 | THR | 0 | -0.031 | -0.004 | 35.881 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 725 | ILE | 0 | -0.014 | -0.012 | 33.624 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 726 | LYS | 1 | 0.890 | 0.943 | 31.565 | -9.032 | -9.032 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 727 | VAL | 0 | 0.038 | 0.029 | 29.975 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 728 | LEU | 0 | -0.058 | -0.029 | 26.599 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 729 | GLU | -1 | -0.895 | -0.942 | 25.603 | 11.234 | 11.234 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 730 | LEU | 0 | -0.048 | -0.033 | 19.422 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 731 | VAL | 0 | 0.039 | 0.009 | 20.784 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |