![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: V5571
Calculation Name: 5KOU-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5KOU
Chain ID: A
UniProt ID: Q82446
Base Structure: X-ray
Registration Date: 2023-06-21
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 | 216 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2703036.972834 |
---|---|
FMO2-HF: Nuclear repulsion | 2615701.41751 |
FMO2-HF: Total energy | -87335.555324 |
FMO2-MP2: Total energy | -87588.814645 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F025549/ligand_interaction/ligand_F025549.png)
Ligand Interaction
![ligand interaction](./Kdata/F025549/ligand_interaction/ligand_interaction_F025549.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:429:GLY)
Summations of interaction energy for
fragment #1(A:429:GLY)
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. |
1.105 | 4.382 | 0.189 | -1.468 | -1.999 | -0.004 |
Interaction energy analysis for fragmet #1(A:429:GLY)
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 | 431 | LEU | 0 | -0.018 | -0.016 | 3.809 | 0.300 | 1.326 | -0.010 | -0.410 | -0.606 | 0.001 |
4 | A | 432 | ARG | 1 | 0.901 | 0.941 | 6.258 | 0.606 | 0.606 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 433 | VAL | 0 | -0.019 | -0.009 | 9.986 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 434 | LEU | 0 | 0.007 | 0.005 | 11.992 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 435 | LEU | 0 | -0.014 | -0.015 | 14.455 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 436 | THR | 0 | 0.036 | 0.025 | 17.645 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 437 | VAL | 0 | 0.025 | 0.010 | 21.183 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 438 | GLY | 0 | 0.044 | 0.012 | 23.382 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 439 | SER | 0 | -0.021 | -0.006 | 25.319 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 440 | ILE | 0 | 0.032 | 0.015 | 27.629 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 441 | MET | 0 | -0.036 | 0.004 | 25.934 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 442 | SER | 0 | 0.025 | 0.027 | 29.556 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 443 | PRO | 0 | 0.019 | 0.004 | 31.062 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 444 | ASN | 0 | 0.013 | 0.007 | 28.593 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 445 | SER | 0 | 0.009 | -0.021 | 32.465 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 446 | ALA | 0 | 0.031 | 0.006 | 32.752 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 447 | ASP | -1 | -0.904 | -0.926 | 33.748 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 448 | ARG | 1 | 0.885 | 0.951 | 35.134 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 449 | GLN | 0 | -0.002 | 0.001 | 33.817 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 450 | VAL | 0 | -0.029 | -0.006 | 27.322 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 451 | TRP | 0 | -0.030 | -0.033 | 30.746 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 452 | LEU | 0 | -0.030 | -0.022 | 25.154 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 453 | ASN | 0 | -0.057 | -0.050 | 26.400 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 454 | LYS | 1 | 0.886 | 0.937 | 27.617 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 455 | THR | 0 | 0.006 | -0.010 | 29.417 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 456 | LEU | 0 | -0.010 | -0.013 | 25.952 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 457 | THR | 0 | -0.014 | 0.001 | 29.042 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 458 | ALA | 0 | 0.036 | 0.019 | 30.893 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 459 | PRO | 0 | -0.005 | 0.005 | 32.905 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 460 | GLY | 0 | 0.009 | -0.005 | 35.236 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 461 | THR | 0 | 0.001 | 0.002 | 37.751 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 462 | ASN | 0 | 0.047 | 0.016 | 34.459 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 463 | SER | 0 | 0.058 | 0.036 | 32.583 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 464 | ASN | 0 | 0.002 | -0.012 | 28.647 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 465 | ASP | -1 | -0.974 | -0.989 | 29.806 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 466 | ASN | 0 | 0.014 | 0.009 | 30.461 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 467 | LEU | 0 | -0.029 | -0.001 | 26.721 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 468 | VAL | 0 | 0.014 | 0.008 | 21.838 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 469 | LYS | 1 | 0.894 | 0.952 | 21.892 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 470 | ILE | 0 | 0.001 | 0.011 | 15.369 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 471 | ALA | 0 | -0.009 | -0.027 | 17.589 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 472 | HIS | 0 | 0.081 | 0.027 | 12.522 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 473 | ASP | -1 | -0.942 | -0.963 | 15.967 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 474 | LEU | 0 | 0.029 | 0.003 | 16.538 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 475 | GLY | 0 | -0.037 | -0.019 | 19.209 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 476 | HIS | 0 | -0.028 | -0.006 | 17.141 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 477 | TYR | 0 | 0.009 | -0.007 | 18.335 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 478 | LEU | 0 | -0.003 | 0.013 | 16.543 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 479 | ILE | 0 | -0.019 | -0.011 | 19.984 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 480 | MET | 0 | -0.002 | 0.008 | 21.557 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 481 | GLN | 0 | 0.028 | 0.044 | 22.428 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 482 | GLY | 0 | 0.055 | 0.034 | 22.849 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 483 | PHE | 0 | 0.003 | -0.027 | 22.195 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 484 | MET | 0 | 0.029 | 0.017 | 21.769 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 485 | HIS | 1 | 0.784 | 0.873 | 21.651 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 486 | ILE | 0 | -0.035 | -0.019 | 17.919 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 487 | LYS | 1 | 0.917 | 0.957 | 21.138 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 488 | THR | 0 | -0.017 | -0.014 | 18.819 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 489 | VAL | 0 | 0.005 | 0.008 | 12.983 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 490 | GLU | -1 | -0.938 | -0.950 | 14.752 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 491 | TRP | 0 | 0.040 | 0.005 | 8.357 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 492 | TYR | 0 | -0.013 | -0.004 | 10.314 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 493 | THR | 0 | -0.002 | -0.003 | 7.772 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 494 | PRO | 0 | 0.047 | 0.012 | 6.813 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 495 | ASP | -1 | -0.905 | -0.940 | 9.840 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 496 | PHE | 0 | -0.044 | -0.030 | 12.181 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 497 | GLN | 0 | 0.028 | 0.031 | 11.822 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 498 | PRO | 0 | 0.033 | 0.008 | 12.055 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 499 | SER | 0 | 0.001 | 0.003 | 7.961 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 500 | ARG | 1 | 0.905 | 0.951 | 9.580 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 501 | ASP | -1 | -0.873 | -0.936 | 9.051 | -0.598 | -0.598 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 502 | PRO | 0 | -0.044 | -0.001 | 6.043 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 503 | THR | 0 | 0.006 | -0.012 | 7.924 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 504 | PRO | 0 | -0.045 | -0.026 | 8.449 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 505 | ILE | 0 | -0.005 | -0.003 | 6.976 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 506 | ALA | 0 | 0.015 | 0.001 | 9.051 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 507 | GLY | 0 | 0.020 | 0.015 | 10.883 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 508 | MET | 0 | -0.060 | -0.005 | 10.760 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 509 | SER | 0 | -0.036 | -0.020 | 13.550 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 510 | VAL | 0 | 0.021 | 0.017 | 16.543 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 511 | MET | 0 | -0.027 | -0.005 | 19.192 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 512 | VAL | 0 | 0.040 | 0.018 | 22.417 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 513 | ASN | 0 | -0.020 | -0.010 | 26.007 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 514 | ILE | 0 | 0.015 | 0.008 | 26.707 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 515 | THR | 0 | -0.054 | -0.023 | 25.663 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 516 | LYS | 1 | 0.983 | 0.982 | 16.650 | 0.304 | 0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 517 | LYS | 1 | 0.890 | 0.941 | 22.057 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 518 | ALA | 0 | 0.022 | 0.013 | 18.761 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 519 | ASP | -1 | -0.835 | -0.902 | 14.177 | -0.366 | -0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 520 | VAL | 0 | -0.006 | -0.015 | 11.078 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 521 | TYR | 0 | 0.023 | 0.009 | 9.753 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 522 | PHE | 0 | 0.016 | 0.019 | 7.991 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 523 | MET | 0 | -0.021 | 0.005 | 7.924 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 524 | LYS | 1 | 0.952 | 0.988 | 8.199 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 525 | GLN | 0 | -0.002 | -0.019 | 10.562 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 526 | PHE | 0 | -0.040 | -0.017 | 13.327 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 527 | LYS | 1 | 0.874 | 0.924 | 14.764 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 528 | ASN | 0 | -0.008 | 0.009 | 18.284 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 529 | SER | 0 | 0.017 | 0.007 | 21.705 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 530 | TYR | 0 | 0.020 | 0.018 | 24.635 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 531 | THR | 0 | 0.036 | 0.009 | 28.360 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 532 | ASN | 0 | 0.012 | -0.002 | 31.429 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 533 | ASN | 0 | 0.020 | 0.027 | 28.632 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 534 | ARG | 1 | 0.956 | 0.992 | 28.102 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 535 | HIS | 1 | 0.841 | 0.900 | 22.566 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 536 | GLN | 0 | 0.020 | -0.003 | 22.530 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 537 | ILE | 0 | -0.019 | -0.023 | 17.314 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 538 | THR | 0 | -0.020 | -0.045 | 18.246 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 539 | SER | 0 | -0.023 | -0.005 | 14.730 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 540 | ILE | 0 | -0.016 | -0.001 | 13.027 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 541 | PHE | 0 | 0.013 | -0.012 | 12.610 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 542 | LEU | 0 | 0.013 | 0.030 | 12.074 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 543 | ILE | 0 | -0.025 | -0.025 | 13.418 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 544 | LYS | 1 | 0.991 | 1.004 | 16.059 | 0.404 | 0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 545 | PRO | 0 | -0.049 | -0.028 | 17.959 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 546 | LEU | 0 | -0.005 | -0.002 | 18.902 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 547 | ALA | 0 | -0.025 | -0.026 | 22.327 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 548 | ASP | -1 | -0.826 | -0.884 | 25.616 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 549 | PHE | 0 | -0.080 | -0.044 | 23.390 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 550 | LYS | 1 | 0.939 | 0.968 | 28.465 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 551 | VAL | 0 | 0.023 | 0.028 | 27.665 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 552 | GLN | 0 | -0.033 | -0.012 | 30.693 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 553 | CYS | 0 | 0.002 | -0.001 | 29.467 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 554 | TYR | 0 | 0.049 | 0.018 | 32.029 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 555 | MET | 0 | -0.015 | 0.007 | 29.727 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 556 | SER | 0 | -0.004 | -0.028 | 31.902 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 557 | TYR | 0 | 0.020 | 0.020 | 31.521 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 558 | PHE | 0 | 0.015 | 0.010 | 26.665 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 559 | LYS | 1 | 0.849 | 0.914 | 32.319 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 560 | ARG | 1 | 0.943 | 0.960 | 33.079 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 561 | GLU | -1 | -0.834 | -0.881 | 37.214 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 562 | SER | 0 | 0.008 | -0.001 | 40.209 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 563 | HIS | 0 | -0.043 | -0.033 | 41.902 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 564 | ASP | -1 | -0.896 | -0.927 | 45.078 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 565 | ASN | 0 | -0.066 | -0.056 | 45.485 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 566 | ASP | -1 | -0.917 | -0.945 | 43.696 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 567 | GLY | 0 | 0.007 | 0.012 | 42.370 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 568 | VAL | 0 | -0.055 | -0.034 | 36.478 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 569 | ALA | 0 | 0.064 | 0.044 | 38.019 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 570 | ASN | 0 | -0.042 | -0.036 | 34.949 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 571 | LEU | 0 | -0.012 | 0.000 | 29.388 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 572 | THR | 0 | -0.003 | -0.005 | 32.471 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 573 | VAL | 0 | 0.041 | 0.020 | 30.040 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 574 | ARG | 1 | 0.833 | 0.917 | 33.223 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 575 | SER | 0 | 0.063 | 0.023 | 35.629 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 576 | MET | 0 | -0.008 | 0.008 | 37.371 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 577 | THR | 0 | -0.009 | -0.003 | 34.650 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 578 | SER | 0 | 0.026 | 0.013 | 36.243 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 579 | PRO | 0 | -0.024 | 0.001 | 35.931 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 580 | GLU | -1 | -0.866 | -0.928 | 33.676 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 581 | THR | 0 | -0.080 | -0.052 | 33.427 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 582 | ILE | 0 | 0.004 | 0.016 | 26.845 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 583 | ARG | 1 | 0.930 | 0.937 | 29.620 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 584 | PHE | 0 | -0.019 | -0.002 | 23.204 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 585 | GLN | 0 | 0.033 | -0.003 | 25.520 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 586 | VAL | 0 | 0.005 | -0.013 | 23.885 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 587 | GLY | 0 | -0.020 | -0.008 | 21.096 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 588 | GLU | -1 | -0.868 | -0.899 | 20.936 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 589 | TRP | 0 | 0.026 | 0.001 | 13.223 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 590 | TYR | 0 | 0.038 | 0.005 | 18.314 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 591 | LEU | 0 | 0.004 | 0.019 | 16.058 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 592 | LEU | 0 | -0.051 | -0.030 | 17.416 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 593 | THR | 0 | 0.019 | 0.003 | 17.458 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 594 | SER | 0 | -0.013 | -0.004 | 18.837 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 595 | THR | 0 | 0.022 | 0.005 | 19.369 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 596 | THR | 0 | -0.018 | -0.022 | 21.114 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 597 | LEU | 0 | -0.044 | -0.006 | 22.887 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 598 | LYS | 1 | 0.944 | 0.974 | 21.999 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 599 | GLU | -1 | -0.903 | -0.958 | 25.302 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 600 | ASN | 0 | -0.021 | -0.024 | 27.429 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 601 | ASN | 0 | 0.003 | -0.008 | 24.949 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 602 | LEU | 0 | -0.017 | -0.005 | 19.645 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 603 | PRO | 0 | -0.017 | -0.016 | 18.381 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 604 | GLU | -1 | -0.874 | -0.931 | 15.761 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 605 | GLY | 0 | 0.014 | 0.013 | 12.836 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 606 | TRP | 0 | -0.009 | 0.010 | 10.069 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 607 | VAL | 0 | -0.030 | -0.013 | 13.228 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 608 | TRP | 0 | 0.061 | 0.019 | 13.182 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 609 | ASP | -1 | -0.898 | -0.947 | 18.199 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 610 | ARG | 1 | 0.893 | 0.957 | 21.440 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 611 | VAL | 0 | -0.041 | -0.021 | 23.561 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 612 | GLU | -1 | -0.952 | -0.967 | 25.647 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 613 | LEU | 0 | 0.020 | 0.008 | 25.827 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 614 | LYS | 1 | 0.961 | 0.979 | 28.806 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 615 | SER | 0 | 0.047 | 0.009 | 31.733 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 616 | ASP | -1 | -0.918 | -0.936 | 35.100 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 617 | THR | 0 | -0.053 | -0.037 | 31.225 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 618 | PRO | 0 | -0.063 | -0.033 | 31.945 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 619 | TYR | 0 | 0.045 | 0.040 | 26.200 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 620 | TYR | 0 | -0.026 | -0.022 | 26.048 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 621 | ALA | 0 | 0.055 | 0.034 | 25.299 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 622 | ASP | -1 | -0.775 | -0.812 | 20.789 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 623 | GLN | 0 | 0.089 | 0.014 | 17.664 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 624 | ALA | 0 | 0.002 | 0.008 | 17.742 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 625 | LEU | 0 | 0.012 | -0.017 | 19.707 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 626 | THR | 0 | -0.042 | -0.013 | 22.469 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 627 | TYR | 0 | -0.034 | -0.007 | 20.065 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 628 | PHE | 0 | -0.042 | -0.032 | 21.123 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 629 | ILE | 0 | 0.008 | 0.007 | 26.327 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 630 | THR | 0 | 0.017 | -0.007 | 29.813 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 631 | PRO | 0 | -0.036 | -0.013 | 28.275 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 632 | PRO | 0 | 0.008 | 0.018 | 24.443 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 633 | PRO | 0 | 0.031 | 0.010 | 27.449 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 634 | VAL | 0 | 0.006 | 0.014 | 27.205 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 635 | ASP | -1 | -0.896 | -0.956 | 25.817 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 636 | SER | 0 | -0.091 | -0.051 | 25.557 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 637 | GLN | 0 | 0.010 | -0.015 | 20.651 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 638 | ILE | 0 | -0.023 | -0.003 | 18.130 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 639 | LEU | 0 | -0.013 | 0.009 | 14.311 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 640 | PHE | 0 | -0.067 | -0.035 | 12.883 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 641 | GLU | -1 | -0.929 | -0.965 | 9.240 | -0.439 | -0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 642 | GLY | 0 | -0.048 | -0.049 | 7.809 | 0.340 | 0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 643 | ASN | 0 | -0.002 | 0.023 | 3.534 | -0.963 | -0.534 | 0.011 | -0.305 | -0.136 | -0.002 |
216 | A | 644 | THR | 0 | -0.015 | -0.010 | 2.940 | 0.857 | 2.679 | 0.188 | -0.753 | -1.257 | -0.003 |