FMODB ID: G5Q11
Calculation Name: 4L11-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4L11
Chain ID: A
UniProt ID: Q7QJX3
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 | 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 | 197 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2228929.575068 |
---|---|
FMO2-HF: Nuclear repulsion | 2148509.017633 |
FMO2-HF: Total energy | -80420.557435 |
FMO2-MP2: Total energy | -80652.618961 |
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:537:THR)
Summations of interaction energy for
fragment #1(A:537:THR)
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. |
-2.786 | -0.351 | 0.018 | -0.911 | -1.542 | 0.003 |
Interaction energy analysis for fragmet #1(A:537:THR)
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 | 539 | ARG | 1 | 0.951 | 0.952 | 3.147 | -1.613 | 0.661 | 0.020 | -0.896 | -1.398 | 0.003 |
4 | A | 540 | TYR | 0 | 0.084 | 0.045 | 5.192 | 0.103 | 0.152 | -0.001 | -0.006 | -0.042 | 0.000 |
5 | A | 541 | HIS | 0 | 0.063 | 0.018 | 7.323 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 542 | THR | 0 | -0.012 | -0.005 | 5.783 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 543 | GLN | 0 | -0.055 | -0.037 | 6.900 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 544 | MET | 0 | 0.008 | 0.008 | 9.952 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 545 | LEU | 0 | -0.018 | -0.031 | 12.410 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 546 | ARG | 1 | 1.018 | 1.027 | 5.647 | -0.772 | -0.772 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 547 | VAL | 0 | 0.031 | 0.019 | 13.326 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 548 | ARG | 1 | 0.816 | 0.902 | 15.070 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 549 | GLU | -1 | -0.903 | -0.954 | 14.203 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 550 | PHE | 0 | 0.054 | 0.027 | 16.224 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 551 | ILE | 0 | 0.027 | 0.000 | 19.115 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 552 | ARG | 1 | 0.846 | 0.964 | 20.612 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 553 | PHE | 0 | -0.007 | -0.019 | 18.069 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 554 | HIS | 1 | 0.814 | 0.922 | 21.050 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 555 | GLN | 0 | 0.053 | 0.030 | 24.829 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 556 | ILE | 0 | 0.035 | 0.030 | 22.954 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 557 | PRO | 0 | 0.024 | 0.018 | 26.898 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 558 | ASN | 0 | 0.054 | -0.003 | 27.643 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 559 | PRO | 0 | 0.039 | 0.020 | 28.132 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 560 | LEU | 0 | 0.036 | 0.034 | 25.167 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 561 | ARG | 1 | 0.883 | 0.961 | 23.556 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 562 | GLN | 0 | -0.019 | -0.029 | 23.399 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 563 | ARG | 1 | 0.773 | 0.852 | 24.196 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 564 | LEU | 0 | 0.009 | 0.007 | 20.411 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 565 | GLU | -1 | -0.853 | -0.928 | 19.399 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 566 | GLU | -1 | -0.826 | -0.885 | 19.625 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 567 | TYR | 0 | -0.022 | -0.010 | 17.553 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 568 | PHE | 0 | -0.019 | -0.011 | 11.473 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 569 | GLN | 0 | -0.057 | -0.017 | 15.552 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 570 | HIS | 0 | -0.055 | -0.026 | 16.462 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 571 | ALA | 0 | 0.020 | 0.004 | 16.532 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 572 | TRP | 0 | 0.011 | 0.015 | 8.323 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 573 | THR | 0 | 0.007 | 0.015 | 9.550 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 574 | TYR | 0 | 0.018 | 0.010 | 4.591 | -0.298 | -0.186 | -0.001 | -0.009 | -0.102 | 0.000 |
39 | A | 575 | THR | 0 | 0.036 | 0.017 | 5.241 | 0.768 | 0.768 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 576 | ASN | 0 | 0.011 | -0.004 | 6.189 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 577 | GLY | 0 | 0.076 | 0.004 | 5.783 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 578 | ILE | 0 | -0.115 | 0.002 | 6.800 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 579 | ASP | -1 | -0.917 | -0.938 | 7.443 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 580 | MET | 0 | 0.037 | 0.009 | 9.471 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 581 | ASN | 0 | 0.060 | -0.026 | 13.154 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 582 | SER | 0 | 0.029 | 0.007 | 11.149 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 583 | VAL | 0 | 0.002 | -0.021 | 10.733 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 584 | LEU | 0 | -0.062 | 0.020 | 13.524 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 585 | LYS | 1 | 0.992 | 0.986 | 15.624 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 586 | GLY | 0 | -0.072 | -0.033 | 16.002 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 587 | PHE | 0 | -0.022 | 0.006 | 15.625 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 588 | PRO | 0 | 0.011 | 0.031 | 19.547 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 589 | GLU | -1 | -0.866 | -0.943 | 23.105 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 590 | CYS | 0 | -0.039 | -0.051 | 25.829 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 591 | LEU | 0 | 0.017 | 0.011 | 22.429 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 592 | GLN | 0 | 0.038 | -0.001 | 22.065 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 593 | ALA | 0 | 0.042 | 0.029 | 23.826 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 594 | ASP | -1 | -0.850 | -0.935 | 27.387 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 595 | ILE | 0 | -0.061 | -0.017 | 21.535 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 596 | CYS | 0 | -0.012 | 0.009 | 25.394 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 597 | LEU | 0 | 0.028 | 0.033 | 27.120 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 598 | HIS | 0 | -0.073 | -0.052 | 27.050 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 599 | LEU | 0 | -0.040 | -0.041 | 23.456 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 600 | ASN | 0 | 0.024 | -0.005 | 28.119 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 601 | ARG | 1 | 0.903 | 0.962 | 31.187 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 602 | ASN | 0 | -0.105 | -0.032 | 29.071 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 603 | LEU | 0 | 0.074 | 0.045 | 32.321 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 604 | LEU | 0 | -0.024 | -0.019 | 34.026 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 605 | ASN | 0 | -0.055 | -0.039 | 36.115 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 606 | ASN | 0 | -0.090 | -0.039 | 35.661 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 607 | CYS | 0 | -0.004 | 0.027 | 37.269 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 608 | SER | 0 | 0.038 | 0.009 | 39.053 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 609 | ALA | 0 | 0.022 | 0.009 | 40.925 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 610 | PHE | 0 | -0.032 | -0.041 | 37.516 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 611 | GLU | -1 | -0.864 | -0.913 | 42.164 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 612 | ALA | 0 | -0.027 | -0.023 | 44.807 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 613 | ALA | 0 | -0.030 | 0.007 | 43.140 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 614 | SER | 0 | 0.051 | 0.030 | 45.174 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 615 | PRO | 0 | 0.031 | 0.008 | 43.292 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 616 | GLY | 0 | -0.066 | -0.037 | 42.460 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 617 | CYS | 0 | 0.045 | 0.038 | 42.489 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 618 | LEU | 0 | 0.038 | 0.009 | 39.793 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 619 | ARG | 1 | 0.904 | 0.951 | 38.267 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 620 | ALA | 0 | 0.040 | 0.025 | 37.495 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 621 | LEU | 0 | 0.049 | 0.030 | 37.317 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 622 | SER | 0 | -0.106 | -0.061 | 34.156 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 623 | LEU | 0 | -0.057 | -0.034 | 32.867 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 624 | LYS | 1 | 0.735 | 0.886 | 32.604 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 625 | PHE | 0 | -0.045 | 0.000 | 31.466 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 626 | LYS | 1 | 0.895 | 0.956 | 26.915 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 627 | THR | 0 | 0.038 | 0.011 | 23.746 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 628 | THR | 0 | -0.099 | -0.065 | 22.044 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 629 | HIS | 0 | -0.004 | -0.003 | 18.638 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 630 | ALA | 0 | 0.038 | 0.016 | 19.698 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 631 | PRO | 0 | 0.017 | 0.010 | 16.780 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 632 | PRO | 0 | -0.032 | 0.002 | 17.827 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 633 | GLY | 0 | -0.055 | -0.030 | 19.321 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 634 | ASP | -1 | -0.896 | -0.984 | 20.325 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 635 | ILE | 0 | -0.019 | 0.001 | 22.672 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 636 | LEU | 0 | -0.041 | -0.007 | 25.388 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 637 | VAL | 0 | -0.016 | -0.002 | 27.383 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 638 | HIS | 0 | -0.009 | -0.003 | 27.685 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 639 | LYS | 1 | 1.003 | 1.005 | 32.456 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 640 | GLY | 0 | -0.017 | -0.003 | 36.070 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 641 | ASP | -1 | -0.826 | -0.926 | 31.753 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 642 | VAL | 0 | -0.012 | 0.003 | 35.426 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 643 | LEU | 0 | -0.019 | 0.013 | 35.581 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 644 | THR | 0 | -0.041 | -0.015 | 32.375 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 645 | TYR | 0 | 0.020 | -0.006 | 30.392 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 646 | LEU | 0 | 0.007 | 0.030 | 33.748 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 647 | TYR | 0 | -0.019 | -0.034 | 28.108 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 648 | PHE | 0 | 0.067 | 0.030 | 31.801 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 649 | ILE | 0 | -0.025 | 0.001 | 28.967 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 650 | ALA | 0 | 0.026 | 0.018 | 27.741 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 651 | ARG | 1 | 0.844 | 0.900 | 24.766 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 652 | GLY | 0 | 0.032 | 0.007 | 25.787 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 653 | SER | 0 | 0.006 | -0.011 | 26.306 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 654 | ILE | 0 | 0.019 | 0.008 | 26.956 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 655 | GLU | -1 | -0.845 | -0.934 | 29.122 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 656 | ILE | 0 | -0.017 | -0.009 | 30.775 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 657 | LEU | 0 | -0.064 | -0.027 | 30.405 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 658 | LYS | 1 | 0.901 | 0.941 | 34.448 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 659 | ASP | -1 | -0.913 | -0.939 | 35.807 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 660 | ASP | -1 | -0.940 | -0.984 | 35.117 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 661 | VAL | 0 | -0.018 | -0.008 | 33.449 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 662 | VAL | 0 | 0.013 | 0.007 | 35.618 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 663 | MET | 0 | -0.032 | -0.011 | 36.217 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 664 | ALA | 0 | -0.019 | -0.004 | 33.067 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 665 | ILE | 0 | 0.003 | 0.006 | 32.614 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 666 | LEU | 0 | 0.006 | -0.030 | 30.990 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 667 | GLY | 0 | 0.033 | 0.017 | 30.509 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 668 | LYS | 1 | 0.736 | 0.851 | 31.417 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 669 | ASP | -1 | -0.905 | -0.946 | 33.544 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 670 | ASP | -1 | -0.828 | -0.894 | 33.985 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 671 | ILE | 0 | 0.017 | -0.001 | 34.225 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 672 | PHE | 0 | 0.015 | 0.002 | 30.124 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 673 | GLY | 0 | 0.022 | 0.000 | 35.296 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 674 | GLU | -1 | -0.716 | -0.872 | 37.350 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 675 | ASN | 0 | 0.102 | 0.036 | 40.008 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 676 | PRO | 0 | -0.032 | -0.026 | 40.064 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 677 | CYS | 0 | -0.008 | 0.005 | 42.999 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 678 | ILE | 0 | -0.003 | 0.007 | 45.930 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 679 | HIS | 0 | -0.028 | -0.006 | 44.754 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 680 | SER | 0 | 0.019 | 0.014 | 47.245 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 681 | THR | 0 | -0.002 | 0.013 | 47.278 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 682 | LEU | 0 | -0.026 | -0.014 | 39.416 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 683 | GLY | 0 | 0.021 | 0.006 | 42.321 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 684 | LYS | 1 | 0.862 | 0.904 | 39.437 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 685 | SER | 0 | -0.015 | -0.017 | 35.282 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 686 | ASN | 0 | 0.123 | 0.083 | 37.994 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 687 | SER | 0 | -0.090 | -0.072 | 36.163 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 688 | ASN | 0 | 0.015 | 0.017 | 30.533 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 689 | VAL | 0 | 0.035 | 0.021 | 29.046 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 690 | LYS | 1 | 0.870 | 0.950 | 24.602 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 691 | ALA | 0 | 0.014 | 0.018 | 22.812 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 692 | LEU | 0 | -0.007 | -0.001 | 23.760 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 693 | THR | 0 | 0.000 | -0.015 | 22.316 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 694 | TYR | 0 | -0.006 | 0.001 | 14.214 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 695 | CYS | 0 | -0.063 | -0.022 | 20.957 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 696 | ASP | -1 | -0.843 | -0.883 | 22.822 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 697 | LEU | 0 | -0.017 | -0.016 | 24.921 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 698 | HIS | 0 | 0.059 | 0.038 | 26.843 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 699 | LYS | 1 | 0.906 | 0.964 | 26.111 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 700 | ILE | 0 | 0.039 | 0.019 | 30.767 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 701 | HIS | 0 | -0.010 | -0.004 | 32.747 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 702 | ARG | 1 | 1.004 | 0.996 | 34.663 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 703 | ASP | -1 | -0.838 | -0.925 | 37.841 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 704 | ASP | -1 | -0.839 | -0.915 | 34.452 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 705 | LEU | 0 | -0.033 | -0.018 | 38.001 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 706 | LEU | 0 | -0.015 | -0.028 | 39.790 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 707 | ASP | -1 | -0.788 | -0.886 | 40.412 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 708 | VAL | 0 | -0.078 | -0.052 | 39.587 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 709 | LEU | 0 | -0.004 | -0.010 | 42.570 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 710 | ASP | -1 | -0.896 | -0.926 | 45.529 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 711 | LEU | 0 | -0.132 | -0.064 | 43.279 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 712 | PHE | 0 | -0.076 | -0.042 | 43.630 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 713 | PRO | 0 | 0.056 | 0.039 | 47.823 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 714 | GLU | -1 | -0.936 | -0.991 | 49.483 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 715 | PHE | 0 | -0.028 | -0.020 | 42.909 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 716 | TYR | 0 | -0.007 | -0.019 | 47.822 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 717 | ASP | -1 | -0.874 | -0.935 | 49.072 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 718 | SER | 0 | 0.027 | 0.000 | 47.608 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 719 | PHE | 0 | 0.005 | 0.019 | 40.946 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 720 | VAL | 0 | -0.047 | -0.029 | 45.670 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 721 | ASN | 0 | -0.104 | -0.050 | 47.686 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 722 | SER | 0 | 0.011 | 0.011 | 45.723 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 723 | LEU | 0 | -0.073 | -0.028 | 39.889 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 724 | GLU | -1 | -0.940 | -0.965 | 42.262 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 725 | ILE | 0 | -0.063 | -0.035 | 39.327 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 726 | THR | 0 | -0.007 | 0.012 | 37.720 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 727 | TYR | 0 | 0.008 | -0.007 | 37.068 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 728 | ASN | 0 | 0.045 | -0.001 | 38.627 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 729 | MET | 0 | -0.054 | -0.022 | 34.159 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 730 | ARG | 1 | 0.829 | 0.926 | 39.476 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 731 | ASP | -1 | -0.923 | -0.975 | 41.898 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 732 | GLU | -1 | -1.007 | -0.998 | 43.436 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 733 | GLU | -1 | -1.049 | -1.007 | 44.628 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |