FMODB ID: 2JVMR
Calculation Name: 2YT4-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2YT4
Chain ID: A
UniProt ID: Q8WYQ5
Base Structure: X-ray
Registration Date: 2023-09-20
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 | OptHSide |
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 | 205 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2298420.268166 |
---|---|
FMO2-HF: Nuclear repulsion | 2216382.515968 |
FMO2-HF: Total energy | -82037.752198 |
FMO2-MP2: Total energy | -82274.253408 |
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:489:GLY)
Summations of interaction energy for
fragment #1(A:489: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. |
-1.215 | 0.609 | 2.323 | -2.169 | -1.978 | 0.002 |
Interaction energy analysis for fragmet #1(A:489: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 | 491 | HIS | 0 | -0.023 | -0.027 | 3.798 | -1.280 | -0.480 | -0.011 | -0.485 | -0.304 | 0.001 |
4 | A | 492 | MET | 0 | 0.006 | 0.020 | 6.245 | 0.359 | 0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 493 | SER | 0 | 0.039 | 0.014 | 8.959 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 494 | VAL | 0 | -0.010 | 0.008 | 12.150 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 495 | GLN | 0 | 0.038 | 0.023 | 14.332 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 496 | ASP | -1 | -0.850 | -0.923 | 18.060 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 497 | ALA | 0 | -0.024 | -0.047 | 21.333 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 498 | PRO | 0 | 0.036 | 0.049 | 22.347 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 499 | THR | 0 | 0.051 | 0.018 | 23.773 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 500 | LYS | 1 | 0.897 | 0.938 | 23.796 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 501 | LYS | 1 | 0.842 | 0.931 | 21.322 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 502 | GLU | -1 | -0.836 | -0.919 | 16.504 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 503 | PHE | 0 | -0.092 | -0.036 | 15.030 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 504 | VAL | 0 | 0.069 | 0.030 | 10.425 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 505 | ILE | 0 | -0.042 | -0.011 | 8.644 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 506 | ASN | 0 | 0.078 | 0.040 | 6.428 | -0.401 | -0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 507 | PRO | 0 | -0.010 | 0.004 | 2.702 | -0.214 | 0.224 | 0.098 | -0.127 | -0.409 | 0.000 |
20 | A | 508 | ASN | 0 | 0.020 | -0.001 | 2.150 | 0.593 | 0.960 | 2.233 | -1.412 | -1.188 | 0.001 |
21 | A | 509 | GLY | 0 | 0.056 | 0.030 | 4.136 | 0.065 | 0.174 | 0.003 | -0.072 | -0.040 | 0.000 |
22 | A | 510 | LYS | 1 | 0.783 | 0.886 | 6.867 | 0.679 | 0.679 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 511 | SER | 0 | 0.003 | -0.003 | 7.639 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 512 | GLU | -1 | -0.763 | -0.887 | 9.084 | 0.398 | 0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 513 | VAL | 0 | -0.022 | -0.016 | 10.770 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 514 | CYS | 0 | -0.044 | -0.012 | 11.524 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 515 | ILE | 0 | 0.034 | 0.032 | 6.456 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 516 | LEU | 0 | 0.020 | 0.018 | 10.701 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 517 | HIS | 0 | -0.036 | -0.019 | 13.622 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 518 | GLU | -1 | -0.806 | -0.887 | 11.857 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 519 | TYR | 0 | 0.021 | -0.001 | 12.925 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 520 | MET | 0 | 0.019 | 0.022 | 14.733 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 521 | GLN | 0 | 0.022 | 0.029 | 18.116 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 522 | ARG | 1 | 0.774 | 0.849 | 12.689 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 523 | VAL | 0 | -0.041 | -0.021 | 16.193 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 524 | LEU | 0 | -0.041 | -0.018 | 19.062 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 525 | LYS | 1 | 0.902 | 0.973 | 21.181 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 526 | VAL | 0 | 0.026 | 0.010 | 22.109 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 527 | ARG | 1 | 0.940 | 0.973 | 21.583 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 528 | PRO | 0 | 0.011 | 0.007 | 18.427 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 529 | VAL | 0 | -0.018 | -0.003 | 21.520 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 530 | TYR | 0 | 0.003 | -0.017 | 17.155 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 531 | ASN | 0 | 0.000 | 0.004 | 23.598 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 532 | PHE | 0 | -0.015 | -0.037 | 22.644 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 533 | PHE | 0 | 0.021 | 0.017 | 25.121 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 534 | GLU | -1 | -0.938 | -0.967 | 28.096 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 535 | CYS | 0 | -0.025 | -0.011 | 27.765 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 536 | GLU | -1 | -0.884 | -0.932 | 30.137 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 537 | ASN | 0 | 0.011 | -0.014 | 27.218 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 538 | PRO | 0 | 0.020 | -0.008 | 29.342 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 539 | SER | 0 | -0.005 | 0.014 | 25.645 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 540 | GLU | -1 | -0.973 | -1.006 | 21.398 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 541 | PRO | 0 | 0.032 | 0.043 | 25.608 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 542 | PHE | 0 | -0.015 | -0.009 | 23.982 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 543 | GLY | 0 | 0.098 | 0.055 | 24.068 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 544 | ALA | 0 | -0.095 | -0.064 | 21.122 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 545 | SER | 0 | 0.041 | 0.027 | 22.272 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 546 | VAL | 0 | 0.004 | 0.008 | 18.625 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 547 | THR | 0 | -0.005 | -0.002 | 22.093 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 548 | ILE | 0 | -0.013 | -0.033 | 21.140 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 549 | ASP | -1 | -0.890 | -0.946 | 25.329 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 550 | GLY | 0 | 0.011 | 0.009 | 29.005 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 551 | VAL | 0 | -0.008 | 0.013 | 26.780 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 552 | THR | 0 | 0.009 | 0.000 | 24.600 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 553 | TYR | 0 | -0.048 | -0.039 | 20.753 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 554 | GLY | 0 | 0.047 | 0.043 | 18.982 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 555 | SER | 0 | -0.020 | -0.031 | 20.054 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 556 | GLY | 0 | -0.021 | -0.026 | 19.616 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 557 | THR | 0 | 0.022 | 0.005 | 20.342 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 558 | ALA | 0 | 0.008 | -0.001 | 19.441 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 559 | SER | 0 | 0.085 | 0.053 | 21.480 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 560 | SER | 0 | 0.015 | 0.005 | 20.166 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 561 | LYS | 1 | 1.006 | 1.013 | 21.240 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 562 | LYS | 1 | 0.954 | 0.973 | 16.106 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 563 | LEU | 0 | 0.018 | 0.002 | 16.366 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 564 | ALA | 0 | 0.040 | 0.036 | 16.943 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 565 | LYS | 1 | 0.900 | 0.966 | 17.986 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 566 | ASN | 0 | -0.012 | -0.030 | 12.904 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 567 | LYS | 1 | 0.881 | 0.961 | 14.098 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 568 | ALA | 0 | 0.043 | 0.031 | 15.887 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 569 | ALA | 0 | -0.013 | 0.003 | 14.190 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 570 | ARG | 1 | 0.831 | 0.906 | 7.852 | -0.751 | -0.751 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 571 | ALA | 0 | 0.019 | 0.018 | 12.880 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 572 | THR | 0 | 0.010 | -0.018 | 16.052 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 573 | LEU | 0 | -0.030 | -0.017 | 10.552 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 574 | GLU | -1 | -0.887 | -0.934 | 12.612 | 0.510 | 0.510 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 575 | ILE | 0 | -0.034 | -0.002 | 14.395 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 576 | LEU | 0 | -0.041 | -0.024 | 16.318 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 577 | ILE | 0 | -0.075 | -0.044 | 11.486 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 578 | PRO | 0 | -0.023 | -0.012 | 13.918 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 579 | ASP | -1 | -0.762 | -0.860 | 12.772 | 0.412 | 0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 580 | PHE | 0 | -0.025 | 0.066 | 8.060 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 581 | VAL | 0 | 0.002 | -0.049 | 9.331 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 582 | LYS | 1 | 0.818 | 0.904 | 4.245 | -2.290 | -2.098 | 0.001 | -0.068 | -0.124 | 0.000 |
95 | A | 583 | GLN | 0 | 0.027 | -0.030 | 5.237 | 0.579 | 0.497 | -0.001 | -0.005 | 0.087 | 0.000 |
96 | A | 592 | SER | 0 | -0.023 | -0.008 | 20.065 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 593 | GLU | -1 | -0.934 | -0.991 | 20.590 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 594 | GLU | -1 | -0.806 | -0.894 | 22.466 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 595 | LEU | 0 | -0.068 | -0.021 | 23.911 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 596 | GLU | -1 | -0.929 | -0.981 | 20.242 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 597 | TYR | 0 | 0.039 | 0.016 | 22.598 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 598 | PHE | 0 | -0.038 | -0.027 | 25.284 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 599 | ASN | 0 | 0.048 | 0.007 | 20.304 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 600 | HIS | 0 | -0.080 | -0.051 | 20.523 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 601 | ILE | 0 | -0.058 | -0.014 | 24.864 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 602 | SER | 0 | -0.017 | -0.012 | 27.440 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 603 | ILE | 0 | 0.070 | 0.041 | 26.803 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 604 | GLU | -1 | -0.907 | -0.961 | 30.204 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 605 | ASP | -1 | -0.818 | -0.865 | 32.031 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 606 | SER | 0 | 0.005 | -0.014 | 33.955 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 607 | ARG | 1 | 0.874 | 0.906 | 32.318 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 608 | VAL | 0 | -0.001 | 0.011 | 31.145 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 609 | TYR | 0 | 0.051 | 0.029 | 33.877 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 610 | GLU | -1 | -0.922 | -0.961 | 36.407 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 611 | LEU | 0 | 0.024 | 0.015 | 31.403 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 612 | THR | 0 | 0.021 | 0.009 | 31.127 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 613 | SER | 0 | -0.059 | -0.020 | 33.500 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 614 | LYS | 1 | 0.929 | 0.971 | 35.899 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 615 | ALA | 0 | -0.042 | -0.031 | 31.100 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 616 | GLY | 0 | 0.031 | 0.031 | 32.809 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 617 | LEU | 0 | -0.056 | -0.038 | 28.607 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 618 | LEU | 0 | 0.005 | 0.003 | 31.280 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 619 | SER | 0 | -0.039 | -0.033 | 33.134 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 620 | PRO | 0 | 0.034 | 0.003 | 33.875 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 621 | TYR | 0 | 0.010 | -0.012 | 34.949 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 622 | GLN | 0 | 0.010 | 0.010 | 35.286 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 623 | ILE | 0 | 0.050 | 0.021 | 29.227 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 624 | LEU | 0 | 0.002 | 0.007 | 32.110 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 625 | HIS | 0 | -0.017 | -0.018 | 34.344 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 626 | GLU | -1 | -0.852 | -0.906 | 30.770 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 627 | CYS | 0 | -0.026 | -0.009 | 30.550 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 628 | LEU | 0 | -0.027 | -0.020 | 31.547 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 629 | LYS | 1 | 0.846 | 0.920 | 33.815 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 630 | ARG | 1 | 0.802 | 0.889 | 24.615 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 631 | ASN | 0 | -0.010 | -0.027 | 29.046 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 632 | HIS | 0 | 0.035 | 0.023 | 32.355 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 633 | GLY | 0 | 0.009 | 0.014 | 34.627 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 634 | MET | 0 | -0.008 | -0.001 | 32.566 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 635 | GLY | 0 | -0.023 | -0.010 | 36.878 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 636 | ASP | -1 | -0.877 | -0.927 | 40.588 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 637 | THR | 0 | 0.001 | -0.012 | 39.626 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 638 | SER | 0 | -0.059 | -0.017 | 42.199 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 639 | ILE | 0 | -0.005 | -0.017 | 43.234 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 640 | LYS | 1 | 0.865 | 0.940 | 46.076 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 641 | PHE | 0 | -0.031 | -0.041 | 49.065 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 642 | GLU | -1 | -0.788 | -0.895 | 50.983 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 643 | VAL | 0 | -0.052 | -0.029 | 53.709 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 644 | VAL | 0 | 0.130 | 0.063 | 55.953 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 645 | PRO | 0 | 0.019 | 0.016 | 58.505 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 646 | GLY | 0 | 0.021 | -0.005 | 55.193 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 647 | LYS | 1 | 0.923 | 0.966 | 54.613 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 648 | ASN | 0 | -0.029 | -0.019 | 55.908 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 649 | GLN | 0 | 0.001 | 0.001 | 55.543 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 650 | LYS | 1 | 0.921 | 0.978 | 46.570 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 651 | SER | 0 | 0.056 | 0.034 | 50.824 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 652 | GLU | -1 | -0.829 | -0.910 | 49.400 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 653 | TYR | 0 | -0.027 | -0.011 | 42.538 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 654 | VAL | 0 | 0.029 | -0.011 | 46.122 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 655 | MET | 0 | -0.034 | -0.006 | 39.060 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 656 | ALA | 0 | 0.013 | 0.011 | 42.803 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 657 | CYS | 0 | 0.006 | -0.019 | 37.912 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 658 | GLY | 0 | 0.097 | 0.069 | 38.978 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 659 | LYS | 1 | 0.821 | 0.918 | 33.616 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 660 | HIS | 0 | -0.011 | -0.003 | 35.099 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 661 | THR | 0 | 0.041 | 0.018 | 39.980 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 662 | VAL | 0 | -0.006 | -0.004 | 39.063 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 663 | ARG | 1 | 0.894 | 0.932 | 42.514 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 664 | GLY | 0 | -0.025 | -0.010 | 44.152 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 665 | TRP | 0 | 0.049 | 0.034 | 45.391 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 666 | CYS | 0 | -0.114 | -0.041 | 45.818 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 667 | LYS | 1 | 1.020 | 0.999 | 47.488 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 668 | ASN | 0 | 0.067 | 0.020 | 47.681 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 669 | LYS | 1 | 1.027 | 1.024 | 47.435 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 670 | ARG | 1 | 0.917 | 0.961 | 42.985 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 671 | VAL | 0 | 0.030 | 0.007 | 42.185 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 672 | GLY | 0 | 0.011 | 0.004 | 42.359 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 673 | LYS | 1 | 0.932 | 0.990 | 41.697 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 674 | GLN | 0 | 0.033 | 0.045 | 38.342 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 675 | LEU | 0 | 0.040 | 0.024 | 37.932 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 676 | ALA | 0 | -0.011 | -0.005 | 38.242 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 677 | SER | 0 | 0.025 | -0.018 | 36.700 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 678 | GLN | 0 | -0.060 | -0.036 | 33.957 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 679 | LYS | 1 | 0.941 | 0.985 | 33.881 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 680 | ILE | 0 | 0.012 | 0.013 | 34.789 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 681 | LEU | 0 | 0.019 | 0.013 | 30.326 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 682 | GLN | 0 | -0.025 | -0.012 | 28.141 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 683 | LEU | 0 | -0.038 | -0.042 | 30.753 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 684 | LEU | 0 | -0.012 | -0.001 | 31.234 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 685 | HIS | 1 | 0.778 | 0.883 | 26.021 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 686 | PRO | 0 | 0.015 | 0.005 | 27.376 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 687 | HIS | 0 | 0.011 | 0.012 | 23.886 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 688 | VAL | 0 | 0.012 | 0.014 | 22.784 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 689 | LYS | 1 | 0.962 | 0.986 | 23.639 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 690 | ASN | 0 | -0.032 | -0.020 | 20.725 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 691 | TRP | 0 | 0.089 | 0.028 | 24.752 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 692 | GLY | 0 | 0.053 | 0.030 | 22.718 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 693 | SER | 0 | -0.009 | -0.014 | 21.122 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 694 | LEU | 0 | -0.005 | -0.009 | 22.080 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 695 | LEU | 0 | 0.014 | 0.017 | 24.365 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 696 | ARG | 1 | 0.841 | 0.938 | 17.037 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 697 | MET | 0 | -0.048 | -0.001 | 21.860 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 698 | TYR | 0 | 0.026 | -0.007 | 23.814 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 699 | GLY | 0 | 0.025 | 0.015 | 25.657 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 700 | ARG | 1 | 0.924 | 0.971 | 17.373 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 701 | GLU | -1 | -0.868 | -0.905 | 21.298 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |