![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 3JGNL
Calculation Name: 3THA-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3THA
Chain ID: A
UniProt ID: Q9PIF1
Base Structure: X-ray
Registration Date: 2023-09-23
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 | OptAll |
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 | 248 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3285994.339415 |
---|---|
FMO2-HF: Nuclear repulsion | 3189526.313359 |
FMO2-HF: Total energy | -96468.026056 |
FMO2-MP2: Total energy | -96751.93798 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F035418/ligand_interaction/ligand_F035418.png)
Ligand Interaction
![ligand interaction](./Kdata/F035418/ligand_interaction/ligand_interaction_F035418.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:0:ALA)
Summations of interaction energy for
fragment #1(A:0:ALA)
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. |
-9.195 | -4.85 | 0.597 | -2.366 | -2.576 | 0.001 |
Interaction energy analysis for fragmet #1(A:0:ALA)
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 | 2 | VAL | 0 | -0.023 | -0.008 | 3.698 | -1.533 | -0.276 | 0.010 | -0.669 | -0.598 | 0.001 |
4 | A | 3 | ASP | -1 | -0.818 | -0.900 | 6.227 | -0.385 | -0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 4 | PHE | 0 | 0.015 | -0.015 | 8.399 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 5 | ARG | 1 | 0.813 | 0.886 | 11.316 | 0.409 | 0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 6 | LYS | 1 | 0.849 | 0.947 | 7.859 | 0.818 | 0.818 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 7 | PHE | 0 | -0.043 | -0.035 | 8.419 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 8 | TYR | 0 | 0.016 | 0.033 | 13.287 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 9 | LYS | 1 | 0.938 | 0.963 | 16.590 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 10 | GLU | -1 | -0.931 | -0.956 | 19.372 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 11 | ASN | 0 | -0.022 | -0.029 | 21.252 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 12 | ALA | 0 | -0.017 | -0.004 | 17.878 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 13 | ASN | 0 | 0.017 | 0.021 | 19.718 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 14 | VAL | 0 | 0.021 | 0.008 | 18.588 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 15 | ALA | 0 | 0.006 | 0.001 | 20.484 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 16 | TYR | 0 | 0.028 | 0.019 | 20.884 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 17 | THR | 0 | -0.032 | -0.030 | 22.525 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 18 | VAL | 0 | -0.002 | 0.017 | 23.327 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 19 | LEU | 0 | -0.020 | -0.021 | 19.644 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 20 | GLY | 0 | 0.035 | -0.001 | 24.339 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 21 | TYR | 0 | -0.015 | 0.032 | 27.568 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 22 | PRO | 0 | -0.027 | -0.021 | 28.996 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 23 | ASN | 0 | 0.074 | 0.029 | 30.899 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 24 | LEU | 0 | 0.079 | 0.041 | 24.559 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 25 | GLN | 0 | 0.008 | -0.011 | 26.639 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 26 | THR | 0 | -0.032 | -0.018 | 28.107 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 27 | SER | 0 | 0.048 | 0.019 | 24.157 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 28 | GLU | -1 | -0.841 | -0.897 | 23.267 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 29 | ALA | 0 | -0.009 | -0.018 | 23.602 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 30 | PHE | 0 | 0.007 | 0.002 | 22.427 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 31 | LEU | 0 | 0.008 | 0.000 | 18.396 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 32 | GLN | 0 | 0.004 | -0.006 | 20.317 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 33 | ARG | 1 | 0.845 | 0.910 | 22.244 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 34 | LEU | 0 | 0.023 | 0.025 | 17.393 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 35 | ASP | -1 | -0.760 | -0.833 | 17.643 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 36 | GLN | 0 | -0.036 | -0.025 | 20.151 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 37 | SER | 0 | -0.009 | 0.008 | 21.794 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 38 | PRO | 0 | 0.011 | 0.004 | 22.688 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 39 | ILE | 0 | -0.034 | -0.003 | 19.375 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 40 | ASP | -1 | -0.841 | -0.919 | 16.822 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 41 | ILE | 0 | -0.060 | -0.037 | 14.570 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 42 | LEU | 0 | -0.007 | -0.004 | 16.081 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 43 | GLU | -1 | -0.817 | -0.929 | 16.715 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 44 | LEU | 0 | -0.006 | -0.017 | 15.937 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 45 | GLY | 0 | 0.056 | 0.029 | 19.345 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 46 | VAL | 0 | -0.058 | -0.032 | 20.234 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 47 | ALA | 0 | 0.030 | 0.024 | 23.280 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 48 | TYR | 0 | -0.035 | -0.044 | 25.783 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 49 | SER | 0 | 0.026 | 0.009 | 27.821 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 50 | ASP | -1 | -0.831 | -0.901 | 30.993 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 51 | PRO | 0 | -0.036 | 0.000 | 32.845 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 52 | ILE | 0 | -0.025 | -0.019 | 34.316 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 53 | ALA | 0 | -0.029 | -0.024 | 37.383 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 54 | ASP | -1 | -0.805 | -0.906 | 35.057 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 55 | GLY | 0 | -0.055 | -0.034 | 38.046 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 56 | GLU | -1 | -0.903 | -0.933 | 34.632 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 57 | ILE | 0 | -0.049 | -0.033 | 32.494 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 58 | ILE | 0 | -0.003 | -0.017 | 27.958 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 59 | ALA | 0 | 0.014 | 0.020 | 30.976 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 60 | ASP | -1 | -0.878 | -0.960 | 33.221 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 61 | ALA | 0 | -0.002 | -0.010 | 30.554 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 62 | ALA | 0 | -0.008 | -0.012 | 29.533 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 63 | LYS | 1 | 0.854 | 0.920 | 30.629 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 64 | ILE | 0 | 0.043 | 0.020 | 33.606 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 65 | ALA | 0 | -0.042 | -0.018 | 28.564 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 66 | LEU | 0 | -0.005 | -0.004 | 29.557 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 67 | ASP | -1 | -0.909 | -0.945 | 31.885 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 68 | GLN | 0 | -0.154 | -0.070 | 31.431 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 69 | GLY | 0 | 0.005 | 0.000 | 31.992 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 70 | VAL | 0 | -0.083 | -0.025 | 25.937 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 71 | ASP | -1 | -0.731 | -0.851 | 25.645 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 72 | ILE | 0 | -0.001 | -0.001 | 18.574 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 73 | HIS | 0 | -0.006 | 0.012 | 20.982 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 74 | SER | 0 | 0.058 | 0.004 | 21.952 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 75 | VAL | 0 | -0.014 | -0.005 | 19.112 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 76 | PHE | 0 | -0.009 | -0.023 | 14.981 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 77 | GLU | -1 | -0.902 | -0.963 | 18.270 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 78 | LEU | 0 | -0.068 | -0.006 | 20.656 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 79 | LEU | 0 | 0.000 | -0.012 | 14.861 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 80 | ALA | 0 | 0.006 | 0.013 | 16.174 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 81 | ARG | 1 | 0.815 | 0.895 | 17.404 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 82 | ILE | 0 | -0.004 | 0.006 | 16.704 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 83 | LYS | 1 | 0.772 | 0.877 | 15.389 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 84 | THR | 0 | -0.008 | -0.013 | 14.465 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 85 | LYS | 1 | 0.836 | 0.882 | 13.067 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 86 | LYS | 1 | 0.798 | 0.916 | 13.037 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 87 | ALA | 0 | -0.006 | 0.001 | 11.602 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 88 | LEU | 0 | 0.032 | 0.019 | 11.572 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 89 | VAL | 0 | 0.029 | 0.008 | 11.831 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 90 | PHE | 0 | 0.018 | 0.021 | 14.217 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 91 | MET | 0 | -0.021 | -0.007 | 16.613 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 92 | VAL | 0 | 0.004 | 0.002 | 19.105 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 93 | TYR | 0 | 0.081 | 0.039 | 21.759 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 94 | TYR | 0 | 0.070 | 0.015 | 20.611 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 95 | ASN | 0 | 0.019 | 0.009 | 23.493 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 96 | LEU | 0 | 0.040 | 0.048 | 21.007 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 97 | ILE | 0 | -0.007 | -0.010 | 17.934 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 98 | PHE | 0 | -0.034 | -0.021 | 20.969 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 99 | SER | 0 | -0.040 | -0.021 | 23.580 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 100 | TYR | 0 | -0.041 | -0.030 | 19.040 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 101 | GLY | 0 | 0.006 | 0.010 | 21.398 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 102 | LEU | 0 | 0.027 | 0.005 | 17.709 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 103 | GLU | -1 | -0.772 | -0.847 | 14.690 | 0.610 | 0.610 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 104 | LYS | 1 | 0.898 | 0.942 | 14.975 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 105 | PHE | 0 | 0.056 | 0.023 | 15.903 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 106 | VAL | 0 | 0.022 | 0.012 | 10.828 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 107 | LYS | 1 | 0.857 | 0.933 | 10.982 | -0.516 | -0.516 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 108 | LYS | 1 | 0.901 | 0.970 | 11.317 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 109 | ALA | 0 | 0.047 | 0.022 | 12.139 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 110 | LYS | 1 | 0.822 | 0.920 | 2.839 | -8.201 | -6.594 | 0.252 | -0.888 | -0.971 | 0.008 |
112 | A | 111 | SER | 0 | -0.114 | -0.072 | 7.986 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 112 | LEU | 0 | -0.043 | -0.019 | 10.283 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 113 | GLY | 0 | 0.004 | 0.009 | 8.502 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 114 | ILE | 0 | -0.054 | -0.006 | 9.318 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 115 | CYS | 0 | -0.079 | -0.036 | 7.393 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 116 | ALA | 0 | 0.010 | -0.016 | 8.326 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 117 | LEU | 0 | -0.003 | -0.005 | 11.317 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 118 | ILE | 0 | 0.016 | 0.013 | 14.712 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 119 | VAL | 0 | -0.002 | -0.012 | 18.153 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 120 | PRO | 0 | -0.012 | -0.011 | 20.778 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 121 | GLU | -1 | -0.942 | -0.981 | 24.282 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 122 | LEU | 0 | -0.016 | 0.031 | 20.706 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 123 | SER | 0 | -0.055 | -0.061 | 23.450 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 124 | PHE | 0 | 0.022 | -0.012 | 19.817 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 125 | GLU | -1 | -0.758 | -0.855 | 22.076 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 126 | GLU | -1 | -0.799 | -0.848 | 24.489 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 127 | SER | 0 | -0.045 | -0.036 | 18.916 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 128 | ASP | -1 | -0.864 | -0.916 | 18.783 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 129 | ASP | -1 | -0.822 | -0.911 | 18.122 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 130 | LEU | 0 | -0.003 | 0.001 | 16.058 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 131 | ILE | 0 | 0.015 | 0.009 | 14.280 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 132 | LYS | 1 | 0.801 | 0.887 | 13.082 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 133 | GLU | -1 | -0.802 | -0.895 | 12.660 | 0.639 | 0.639 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 134 | CYS | 0 | -0.050 | -0.027 | 10.870 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 135 | GLU | -1 | -0.889 | -0.944 | 8.733 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 136 | ARG | 1 | 0.809 | 0.902 | 7.628 | -0.381 | -0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 137 | TYR | 0 | -0.057 | -0.055 | 7.549 | 0.293 | 0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 138 | ASN | 0 | -0.066 | -0.039 | 3.035 | -1.667 | -0.117 | 0.336 | -0.792 | -1.094 | -0.008 |
140 | A | 139 | ILE | 0 | 0.032 | 0.023 | 5.190 | -0.009 | -0.078 | -0.001 | -0.017 | 0.087 | 0.000 |
141 | A | 140 | ALA | 0 | -0.008 | -0.016 | 8.043 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 141 | LEU | 0 | 0.009 | 0.005 | 10.262 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 142 | ILE | 0 | -0.073 | -0.025 | 13.249 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 143 | THR | 0 | -0.008 | -0.004 | 15.755 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 144 | LEU | 0 | 0.012 | 0.014 | 18.581 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 145 | VAL | 0 | -0.045 | -0.029 | 21.933 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 146 | SER | 0 | 0.058 | 0.025 | 24.808 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 147 | VAL | 0 | 0.029 | 0.006 | 28.296 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 148 | THR | 0 | -0.008 | 0.004 | 30.990 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 149 | THR | 0 | -0.023 | 0.001 | 27.100 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 150 | PRO | 0 | 0.029 | 0.027 | 30.315 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 151 | LYS | 1 | 0.944 | 0.961 | 29.614 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 152 | GLU | -1 | -0.856 | -0.941 | 28.359 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 153 | ARG | 1 | 0.826 | 0.874 | 26.531 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 154 | VAL | 0 | 0.009 | 0.006 | 24.574 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 155 | LYS | 1 | 0.944 | 0.980 | 23.748 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 156 | LYS | 1 | 0.784 | 0.885 | 23.136 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 157 | LEU | 0 | -0.037 | -0.002 | 21.784 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 158 | VAL | 0 | 0.016 | -0.005 | 19.147 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 159 | LYS | 1 | 0.914 | 0.975 | 18.017 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 160 | HIS | 0 | 0.032 | 0.009 | 16.021 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 161 | ALA | 0 | 0.003 | 0.025 | 14.660 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 162 | LYS | 1 | 0.867 | 0.922 | 9.766 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 163 | GLY | 0 | 0.048 | 0.017 | 10.353 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 164 | PHE | 0 | -0.014 | -0.025 | 11.207 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 165 | ILE | 0 | -0.024 | -0.001 | 14.977 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 166 | TYR | 0 | 0.000 | -0.007 | 18.534 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 167 | LEU | 0 | -0.027 | -0.017 | 20.855 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 168 | LEU | 0 | 0.016 | 0.008 | 24.432 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 169 | ALA | 0 | 0.049 | 0.016 | 27.526 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 170 | SER | 0 | -0.057 | -0.043 | 30.407 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 171 | ILE | 0 | -0.010 | -0.004 | 34.102 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 172 | GLY | 0 | 0.029 | 0.012 | 37.131 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 173 | ILE | 0 | -0.004 | 0.017 | 35.243 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 174 | THR | 0 | -0.026 | -0.023 | 39.564 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 175 | GLY | 0 | 0.030 | 0.040 | 41.740 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 176 | THR | 0 | -0.017 | -0.029 | 42.819 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 177 | LYS | 1 | 0.867 | 0.921 | 38.397 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 178 | SER | 0 | 0.016 | 0.009 | 38.838 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 179 | VAL | 0 | 0.030 | 0.018 | 39.652 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 180 | GLU | -1 | -0.754 | -0.878 | 36.067 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 181 | GLU | -1 | -0.848 | -0.920 | 34.358 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 182 | ALA | 0 | 0.002 | 0.008 | 33.766 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 183 | ILE | 0 | -0.012 | -0.009 | 34.239 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 184 | LEU | 0 | -0.014 | -0.010 | 28.500 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 185 | GLN | 0 | -0.011 | -0.013 | 28.361 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 186 | ASP | -1 | -0.807 | -0.894 | 29.772 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 187 | LYS | 1 | 0.823 | 0.910 | 27.420 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 188 | VAL | 0 | 0.009 | 0.006 | 24.385 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 189 | LYS | 1 | 0.816 | 0.895 | 25.289 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 190 | GLU | -1 | -0.819 | -0.896 | 26.917 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 191 | ILE | 0 | 0.014 | 0.018 | 21.346 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 192 | ARG | 1 | 0.882 | 0.918 | 20.356 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 193 | SER | 0 | -0.091 | -0.039 | 22.778 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 194 | PHE | 0 | -0.046 | -0.049 | 22.667 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 195 | THR | 0 | 0.016 | 0.006 | 16.665 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 196 | ASN | 0 | 0.032 | 0.020 | 16.290 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 197 | LEU | 0 | -0.008 | 0.012 | 12.331 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 198 | PRO | 0 | -0.032 | -0.003 | 14.081 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 199 | ILE | 0 | -0.014 | -0.015 | 16.968 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 200 | PHE | 0 | -0.013 | -0.008 | 15.416 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 201 | VAL | 0 | 0.046 | 0.017 | 20.938 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 202 | GLY | 0 | 0.067 | 0.031 | 24.658 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 203 | PHE | 0 | 0.015 | 0.004 | 26.205 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 204 | GLY | 0 | 0.011 | 0.001 | 29.610 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 205 | ILE | 0 | -0.039 | -0.017 | 27.152 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 206 | GLN | 0 | -0.013 | -0.001 | 30.942 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 207 | ASN | 0 | 0.027 | 0.012 | 33.066 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 208 | ASN | 0 | 0.107 | 0.067 | 31.912 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 209 | GLN | 0 | 0.000 | -0.017 | 32.611 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 210 | ASP | -1 | -0.807 | -0.890 | 32.182 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 211 | VAL | 0 | 0.038 | 0.029 | 27.018 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 212 | LYS | 1 | 0.892 | 0.938 | 29.040 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 213 | ARG | 1 | 0.725 | 0.861 | 31.322 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 214 | MET | 0 | 0.063 | 0.009 | 27.867 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 215 | ARG | 1 | 0.843 | 0.901 | 25.343 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 216 | LYS | 1 | 0.868 | 0.941 | 26.604 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 217 | VAL | 0 | -0.015 | 0.018 | 27.951 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 218 | ALA | 0 | 0.010 | -0.007 | 23.387 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 219 | ASP | -1 | -0.773 | -0.843 | 18.804 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 220 | GLY | 0 | 0.029 | 0.009 | 20.017 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 221 | VAL | 0 | -0.057 | -0.011 | 21.326 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 222 | ILE | 0 | 0.022 | 0.018 | 21.239 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 223 | VAL | 0 | -0.045 | -0.020 | 23.864 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 224 | GLY | 0 | 0.066 | 0.019 | 25.321 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 225 | THR | 0 | 0.044 | 0.022 | 27.051 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 226 | SER | 0 | -0.020 | -0.048 | 30.744 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 227 | ILE | 0 | 0.024 | 0.033 | 25.614 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 228 | VAL | 0 | 0.031 | 0.005 | 27.917 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 229 | LYS | 1 | 0.846 | 0.920 | 30.101 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 230 | CYS | 0 | 0.014 | 0.018 | 30.778 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 231 | PHE | 0 | -0.028 | -0.018 | 25.955 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 232 | LYS | 1 | 0.921 | 0.983 | 31.795 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 233 | GLN | 0 | -0.029 | -0.008 | 34.986 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 234 | GLY | 0 | 0.021 | 0.012 | 34.827 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 235 | ASN | 0 | -0.022 | -0.033 | 35.370 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 236 | LEU | 0 | 0.086 | 0.036 | 27.830 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 237 | ASP | -1 | -0.813 | -0.888 | 31.237 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 238 | ILE | 0 | -0.052 | -0.001 | 33.372 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 239 | ILE | 0 | 0.019 | 0.027 | 28.975 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 240 | MET | 0 | -0.022 | -0.011 | 25.303 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 241 | LYS | 1 | 0.870 | 0.921 | 29.761 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 242 | ASP | -1 | -0.835 | -0.917 | 32.478 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 243 | ILE | 0 | -0.016 | -0.018 | 26.046 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 244 | GLU | -1 | -0.906 | -0.962 | 28.109 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 245 | GLU | -1 | -0.944 | -0.952 | 29.976 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 246 | ILE | 0 | -0.010 | -0.002 | 28.741 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 247 | PHE | 0 | -0.060 | -0.038 | 24.543 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |