FMODB ID: 3J9QL
Calculation Name: 2O8V-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2O8V
Chain ID: A
UniProt ID: P17854
Base Structure: X-ray
Registration Date: 2023-09-21
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 | 229 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2843956.782429 |
---|---|
FMO2-HF: Nuclear repulsion | 2753829.178444 |
FMO2-HF: Total energy | -90127.603985 |
FMO2-MP2: Total energy | -90396.991591 |
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:2:SER)
Summations of interaction energy for
fragment #1(A:2:SER)
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. |
0.184 | 1.36 | -0.004 | -0.466 | -0.706 | 0.002 |
Interaction energy analysis for fragmet #1(A:2:SER)
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 | 4 | LEU | 0 | 0.016 | 0.009 | 3.811 | -2.563 | -1.387 | -0.004 | -0.466 | -0.706 | 0.002 |
4 | A | 5 | ASP | -1 | -0.843 | -0.915 | 6.056 | 0.560 | 0.560 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 6 | LEU | 0 | -0.028 | -0.029 | 7.826 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 7 | ASN | 0 | -0.034 | -0.030 | 11.308 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 8 | ALA | 0 | 0.093 | 0.056 | 10.285 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 9 | LEU | 0 | -0.011 | -0.007 | 9.783 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 10 | ASN | 0 | -0.106 | -0.059 | 13.205 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 11 | GLU | -1 | -0.954 | -0.949 | 15.262 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 12 | LEU | 0 | -0.011 | -0.003 | 12.859 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 13 | PRO | 0 | 0.004 | 0.003 | 17.258 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 14 | LYS | 1 | 0.958 | 0.968 | 18.933 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 15 | VAL | 0 | 0.015 | -0.013 | 20.374 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 16 | ASP | -1 | -0.777 | -0.892 | 16.738 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 17 | ARG | 1 | 0.898 | 0.977 | 15.367 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 18 | ILE | 0 | -0.049 | -0.033 | 15.556 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 19 | LEU | 0 | 0.010 | 0.003 | 17.388 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 20 | ALA | 0 | 0.045 | 0.028 | 11.960 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 21 | LEU | 0 | -0.016 | -0.028 | 12.434 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 22 | ALA | 0 | -0.036 | -0.001 | 13.514 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 23 | GLU | -1 | -0.921 | -0.955 | 12.064 | -0.692 | -0.692 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 24 | THR | 0 | -0.013 | 0.000 | 9.503 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 25 | ASN | 0 | -0.006 | -0.032 | 11.522 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 26 | ALA | 0 | 0.018 | 0.022 | 14.957 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 27 | GLU | -1 | -0.943 | -0.964 | 11.613 | -0.421 | -0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 28 | LEU | 0 | -0.008 | -0.008 | 12.128 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 29 | GLU | -1 | -0.928 | -0.958 | 15.301 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 30 | LYS | 1 | 0.852 | 0.921 | 16.449 | 0.362 | 0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 31 | LEU | 0 | -0.027 | 0.008 | 13.893 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 32 | ASP | -1 | -0.832 | -0.920 | 18.416 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 33 | ALA | 0 | -0.047 | -0.036 | 19.437 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 34 | GLU | -1 | -0.852 | -0.945 | 19.914 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 35 | GLY | 0 | 0.050 | 0.034 | 16.783 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 36 | ARG | 1 | 0.762 | 0.856 | 15.076 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 37 | VAL | 0 | -0.019 | -0.009 | 15.069 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 38 | ALA | 0 | 0.018 | 0.005 | 14.816 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 39 | TRP | 0 | 0.010 | 0.002 | 8.071 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 40 | ALA | 0 | -0.008 | -0.025 | 10.416 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 41 | LEU | 0 | -0.061 | -0.033 | 11.828 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 42 | ASP | -1 | -0.890 | -0.931 | 8.825 | 2.219 | 2.219 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 43 | ASN | 0 | -0.036 | -0.012 | 5.781 | 0.359 | 0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | LEU | 0 | -0.066 | -0.019 | 7.005 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 45 | PRO | 0 | 0.023 | 0.003 | 9.346 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | GLY | 0 | 0.012 | -0.006 | 11.042 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 47 | GLU | -1 | -0.859 | -0.917 | 14.345 | 0.373 | 0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | TYR | 0 | 0.013 | 0.014 | 11.480 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | VAL | 0 | -0.003 | 0.003 | 18.155 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | LEU | 0 | 0.016 | 0.007 | 21.427 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | SER | 0 | -0.008 | 0.020 | 23.934 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 52 | SER | 0 | -0.006 | -0.002 | 26.779 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 53 | SER | 0 | -0.026 | -0.017 | 29.742 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 54 | PHE | 0 | 0.035 | 0.002 | 31.969 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 55 | GLY | 0 | 0.046 | 0.025 | 34.616 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 56 | ILE | 0 | -0.003 | -0.019 | 36.584 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 57 | GLN | 0 | 0.076 | 0.035 | 31.698 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 58 | ALA | 0 | -0.010 | 0.021 | 31.469 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 59 | ALA | 0 | 0.055 | 0.016 | 30.788 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 60 | VAL | 0 | 0.008 | 0.017 | 28.363 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 61 | SER | 0 | 0.037 | 0.011 | 26.048 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 62 | LEU | 0 | -0.042 | -0.012 | 25.969 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 63 | HIS | 0 | 0.024 | 0.015 | 27.126 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 64 | LEU | 0 | -0.011 | 0.010 | 22.253 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 65 | VAL | 0 | 0.010 | -0.019 | 21.014 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 66 | ASN | 0 | -0.008 | -0.003 | 22.609 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 67 | GLN | 0 | -0.055 | -0.015 | 24.451 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 68 | ILE | 0 | -0.068 | -0.028 | 18.637 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 69 | ARG | 1 | 0.919 | 0.954 | 16.589 | -0.421 | -0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 70 | PRO | 0 | 0.032 | 0.012 | 21.455 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 71 | ASP | -1 | -0.895 | -0.944 | 23.986 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 72 | ILE | 0 | -0.033 | 0.001 | 20.701 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 73 | PRO | 0 | -0.001 | -0.022 | 22.435 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 74 | VAL | 0 | 0.035 | 0.029 | 25.009 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 75 | ILE | 0 | -0.041 | -0.020 | 25.138 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 76 | LEU | 0 | 0.013 | 0.003 | 28.758 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 77 | THR | 0 | -0.037 | -0.022 | 31.194 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 78 | ASP | -1 | -0.848 | -0.921 | 33.836 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 79 | THR | 0 | -0.021 | -0.060 | 37.541 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 80 | GLY | 0 | 0.008 | 0.022 | 39.451 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 81 | TYR | 0 | -0.079 | -0.032 | 42.656 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 82 | LEU | 0 | 0.021 | 0.010 | 38.069 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 83 | PHE | 0 | -0.029 | -0.012 | 42.682 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 84 | PRO | 0 | 0.038 | 0.015 | 43.734 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 85 | GLU | -1 | -0.826 | -0.948 | 44.963 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 86 | THR | 0 | -0.037 | -0.019 | 39.176 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 87 | TYR | 0 | 0.006 | -0.002 | 40.026 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 88 | ARG | 1 | 0.979 | 0.996 | 40.676 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 89 | PHE | 0 | 0.045 | 0.031 | 36.175 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 90 | ILE | 0 | -0.024 | -0.020 | 35.400 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 91 | ASP | -1 | -0.908 | -0.957 | 36.964 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 92 | GLU | -1 | -0.979 | -0.966 | 39.396 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 93 | LEU | 0 | -0.034 | -0.031 | 33.896 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 94 | THR | 0 | -0.061 | -0.043 | 33.403 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 95 | ASP | -1 | -0.888 | -0.922 | 34.649 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 96 | LYS | 1 | 0.917 | 0.964 | 36.167 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 97 | LEU | 0 | -0.115 | -0.091 | 30.992 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 98 | LYS | 1 | 0.930 | 0.979 | 31.071 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 99 | LEU | 0 | -0.001 | 0.004 | 28.710 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 100 | ASN | 0 | 0.036 | 0.035 | 26.481 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 101 | LEU | 0 | -0.026 | -0.022 | 28.752 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 102 | LYS | 1 | 0.891 | 0.957 | 27.569 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 103 | VAL | 0 | 0.033 | 0.014 | 30.972 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 104 | TYR | 0 | -0.055 | -0.031 | 29.038 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 105 | ARG | 1 | 0.996 | 1.005 | 34.041 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 106 | ALA | 0 | -0.007 | -0.011 | 36.570 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 107 | THR | 0 | -0.012 | 0.005 | 37.722 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 108 | GLU | -1 | -0.858 | -0.934 | 39.458 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 109 | SER | 0 | 0.013 | -0.012 | 42.461 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 110 | ALA | 0 | 0.077 | 0.033 | 44.805 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 111 | ALA | 0 | 0.052 | 0.020 | 46.693 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 112 | TRP | 0 | -0.014 | -0.001 | 46.004 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 113 | GLN | 0 | -0.010 | -0.021 | 41.828 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 114 | GLU | -1 | -0.912 | -0.951 | 46.933 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 115 | ALA | 0 | -0.007 | 0.013 | 50.233 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 116 | ARG | 1 | 0.850 | 0.942 | 43.045 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 117 | TYR | 0 | -0.039 | -0.032 | 43.407 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 118 | GLY | 0 | 0.056 | 0.033 | 49.235 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 119 | LYS | 1 | 0.936 | 0.955 | 49.057 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 120 | LEU | 0 | -0.004 | -0.003 | 43.918 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 121 | TRP | 0 | 0.001 | -0.009 | 46.055 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 122 | GLU | -1 | -0.940 | -0.970 | 47.220 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 123 | GLN | 0 | -0.075 | -0.029 | 48.528 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 124 | GLY | 0 | 0.027 | 0.018 | 48.042 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 125 | VAL | 0 | 0.022 | -0.005 | 42.995 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 126 | GLU | -1 | -0.775 | -0.885 | 42.753 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 127 | GLY | 0 | 0.001 | 0.015 | 43.088 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 128 | ILE | 0 | -0.022 | -0.028 | 40.957 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 129 | GLU | -1 | -0.951 | -0.970 | 38.834 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 130 | LYS | 1 | 0.958 | 0.988 | 38.725 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 131 | TYR | 0 | 0.002 | 0.005 | 40.172 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 132 | ASN | 0 | 0.006 | -0.025 | 36.393 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 133 | ASP | -1 | -0.932 | -0.955 | 34.685 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 134 | ILE | 0 | 0.011 | 0.008 | 35.280 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 135 | ASN | 0 | -0.073 | -0.044 | 37.460 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 136 | LYS | 1 | 0.902 | 0.956 | 33.498 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 137 | VAL | 0 | -0.041 | -0.016 | 30.553 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 138 | GLU | -1 | -0.868 | -0.919 | 30.609 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 139 | PRO | 0 | 0.031 | 0.013 | 31.093 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 140 | MET | 0 | 0.015 | 0.015 | 26.847 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 141 | ASN | 0 | -0.148 | -0.098 | 26.517 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 142 | ARG | 1 | 0.907 | 0.974 | 26.509 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 143 | ALA | 0 | 0.023 | 0.014 | 27.471 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 144 | LEU | 0 | -0.043 | -0.032 | 21.827 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 145 | LYS | 1 | 0.944 | 0.969 | 22.478 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 146 | GLU | -1 | -0.880 | -0.936 | 23.850 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 147 | LEU | 0 | -0.048 | -0.029 | 23.570 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 148 | ASN | 0 | -0.031 | -0.011 | 19.700 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 149 | ALA | 0 | -0.006 | -0.002 | 18.497 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 150 | GLN | 0 | -0.052 | -0.020 | 13.425 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 151 | THR | 0 | -0.019 | 0.012 | 13.957 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 152 | TRP | 0 | -0.061 | -0.055 | 16.281 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 153 | PHE | 0 | 0.009 | 0.015 | 15.987 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 154 | ALA | 0 | 0.008 | -0.010 | 20.984 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 155 | GLY | 0 | 0.032 | 0.000 | 23.818 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 156 | LEU | 0 | -0.071 | -0.032 | 25.120 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 157 | ARG | 1 | 0.922 | 0.959 | 25.914 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 158 | ARG | 1 | 0.791 | 0.870 | 21.710 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 159 | GLU | -1 | -0.853 | -0.944 | 28.595 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 160 | GLN | 0 | -0.071 | -0.023 | 31.003 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 161 | SER | 0 | -0.002 | 0.006 | 32.912 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 162 | GLY | 0 | 0.040 | 0.000 | 32.386 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 163 | SER | 0 | -0.019 | 0.002 | 26.875 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 164 | ARG | 1 | 1.048 | 1.025 | 27.251 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 165 | ALA | 0 | 0.039 | 0.018 | 24.874 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 166 | ASN | 0 | -0.023 | -0.013 | 24.436 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 167 | LEU | 0 | -0.070 | -0.030 | 23.266 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 168 | PRO | 0 | -0.013 | 0.006 | 18.430 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 169 | VAL | 0 | 0.071 | 0.043 | 17.220 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 170 | LEU | 0 | 0.017 | 0.033 | 11.926 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 171 | ALA | 0 | -0.018 | -0.030 | 16.359 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 172 | ILE | 0 | 0.045 | 0.043 | 13.938 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 173 | GLN | 0 | -0.080 | -0.031 | 17.814 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 174 | ARG | 1 | 0.942 | 0.960 | 21.443 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 175 | GLY | 0 | 0.033 | 0.025 | 17.833 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 176 | VAL | 0 | 0.003 | -0.002 | 16.814 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 177 | PHE | 0 | 0.036 | -0.005 | 10.324 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 178 | LYS | 1 | 0.815 | 0.933 | 15.686 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 179 | VAL | 0 | 0.067 | 0.014 | 15.625 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 180 | LEU | 0 | -0.067 | -0.043 | 18.309 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 181 | PRO | 0 | 0.083 | 0.048 | 19.963 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 182 | ILE | 0 | -0.009 | 0.014 | 20.943 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 183 | ILE | 0 | -0.006 | -0.015 | 21.586 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 184 | ASP | -1 | -0.854 | -0.923 | 23.286 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 185 | TRP | 0 | 0.010 | 0.018 | 24.613 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 186 | ASP | -1 | -0.780 | -0.878 | 28.239 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 187 | ASN | 0 | -0.045 | -0.054 | 31.971 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 188 | ARG | 1 | 0.945 | 0.992 | 35.028 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 189 | THR | 0 | 0.048 | 0.016 | 29.074 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 190 | ILE | 0 | -0.031 | -0.011 | 30.168 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 191 | TYR | 0 | -0.004 | 0.008 | 32.736 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 192 | GLN | 0 | -0.005 | -0.020 | 33.981 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 193 | TYR | 0 | -0.011 | 0.011 | 27.585 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 194 | LEU | 0 | -0.021 | -0.025 | 32.615 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 195 | GLN | 0 | -0.010 | 0.000 | 35.210 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 196 | LYS | 1 | 0.926 | 0.965 | 30.508 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 197 | HIS | 0 | 0.032 | 0.018 | 29.057 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 198 | GLY | 0 | -0.015 | 0.012 | 34.239 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 199 | LEU | 0 | -0.101 | -0.045 | 31.926 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 200 | LYS | 1 | 0.955 | 0.964 | 36.609 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 201 | TYR | 0 | 0.026 | 0.011 | 36.982 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 202 | HIS | 0 | -0.002 | 0.008 | 38.819 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 203 | PRO | 0 | 0.035 | -0.003 | 40.539 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 204 | LEU | 0 | 0.007 | 0.016 | 43.651 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 205 | TRP | 0 | -0.049 | -0.037 | 40.870 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 206 | ASP | -1 | -0.976 | -0.968 | 43.578 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 207 | GLU | -1 | -0.945 | -0.972 | 46.442 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 208 | GLY | 0 | -0.019 | -0.015 | 47.320 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 209 | TYR | 0 | -0.085 | -0.040 | 44.504 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 210 | LEU | 0 | 0.036 | 0.036 | 41.671 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 211 | SER | 0 | -0.006 | -0.031 | 38.889 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 212 | VAL | 0 | 0.048 | 0.030 | 39.860 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 213 | GLY | 0 | -0.045 | -0.041 | 39.131 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 214 | ASP | -1 | -0.795 | -0.874 | 40.108 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 215 | THR | 0 | 0.035 | 0.015 | 42.644 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 216 | HIS | 1 | 0.857 | 0.924 | 43.667 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 217 | THR | 0 | 0.037 | 0.030 | 47.376 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 218 | THR | 0 | -0.064 | -0.016 | 42.142 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 219 | ARG | 1 | 0.865 | 0.934 | 38.061 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 220 | LYS | 1 | 0.997 | 1.022 | 44.922 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 235 | LEU | 0 | 0.023 | -0.002 | 39.003 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 236 | LYS | 1 | 0.962 | 0.985 | 39.780 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 237 | ARG | 1 | 0.939 | 0.963 | 41.579 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 238 | GLU | -1 | -0.960 | -0.967 | 42.665 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 239 | CYS | 0 | 0.003 | -0.005 | 39.486 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 240 | GLY | 0 | 0.063 | 0.022 | 38.652 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 241 | LEU | 0 | -0.031 | -0.006 | 38.455 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 242 | HIS | 0 | -0.059 | -0.051 | 35.107 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 243 | GLU | -1 | -0.917 | -0.968 | 38.883 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 244 | GLY | 0 | -0.014 | 0.031 | 40.582 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |