FMODB ID: 1421Z
Calculation Name: 3FHF-A-Xray320
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3FHF
Chain ID: A
UniProt ID: Q58134
Base Structure: X-ray
Registration Date: 2021-09-07
Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20200129 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 214 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -2833562.029927 |
---|---|
FMO2-HF: Nuclear repulsion | 2744915.485464 |
FMO2-HF: Total energy | -88646.544462 |
FMO2-MP2: Total energy | -88910.337984 |
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:-6:GLY )
Summations of interaction energy for
fragment #1(A:-6: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. |
1.398 | 2.505 | -0.004 | -0.427 | -0.676 | 0.001 |
Interaction energy analysis for fragmet #1(A:-6: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 | -4 | HIS | 0 | 0.020 | -0.006 | 3.802 | 0.827 | 1.934 | -0.004 | -0.427 | -0.676 | 0.001 |
4 | A | -3 | HIS | 0 | 0.072 | 0.041 | 6.179 | 0.478 | 0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | -2 | HIS | 0 | -0.006 | -0.008 | 6.031 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | -1 | HIS | 0 | 0.029 | 0.007 | 7.889 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 0 | HIS | 0 | 0.027 | 0.062 | 10.274 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 1 | MET | 0 | 0.016 | 0.001 | 10.633 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 2 | MET | 0 | -0.037 | -0.024 | 10.853 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 3 | LEU | 0 | 0.002 | 0.021 | 13.482 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 4 | ILE | 0 | 0.028 | 0.020 | 15.950 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 5 | LYS | 1 | 0.948 | 0.972 | 15.573 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 6 | LYS | 1 | 0.981 | 0.994 | 17.532 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 7 | ILE | 0 | 0.010 | -0.006 | 19.317 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 8 | GLU | -1 | -0.836 | -0.927 | 21.210 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 9 | GLU | -1 | -0.985 | -0.991 | 20.421 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 10 | LEU | 0 | -0.073 | -0.031 | 23.362 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 11 | LYS | 1 | 0.841 | 0.939 | 25.387 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 12 | ASN | 0 | -0.066 | -0.019 | 25.287 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 13 | SER | 0 | -0.020 | -0.032 | 27.797 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 14 | GLU | -1 | -0.866 | -0.949 | 29.713 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 15 | ILE | 0 | -0.062 | -0.031 | 28.378 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 16 | LYS | 1 | 0.895 | 0.953 | 30.389 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 17 | ASP | -1 | -0.850 | -0.920 | 31.654 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 18 | ILE | 0 | -0.088 | -0.042 | 33.690 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 19 | ILE | 0 | -0.030 | -0.023 | 29.312 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 20 | ASP | -1 | -0.797 | -0.892 | 33.632 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 21 | LYS | 1 | 0.864 | 0.941 | 35.730 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 22 | ARG | 1 | 0.829 | 0.917 | 35.904 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 23 | ILE | 0 | 0.036 | 0.022 | 33.700 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 24 | GLN | 0 | -0.004 | -0.016 | 37.409 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 25 | GLU | -1 | -0.907 | -0.949 | 40.704 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 26 | PHE | 0 | 0.022 | 0.028 | 35.670 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 27 | LYS | 1 | 0.895 | 0.940 | 38.926 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 28 | SER | 0 | -0.066 | -0.043 | 42.696 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 29 | PHE | 0 | 0.004 | -0.006 | 44.021 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 30 | LYS | 1 | 0.917 | 0.977 | 46.389 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 31 | ASN | 0 | -0.035 | -0.022 | 47.989 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 32 | LYS | 1 | 0.865 | 0.964 | 47.088 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 33 | SER | 0 | 0.034 | -0.007 | 51.275 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 34 | ASN | 0 | 0.049 | -0.003 | 51.923 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 35 | GLU | -1 | -0.853 | -0.921 | 52.145 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 36 | GLU | -1 | -0.948 | -0.976 | 49.809 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 37 | TRP | 0 | 0.044 | 0.000 | 46.085 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 38 | PHE | 0 | -0.003 | -0.014 | 47.513 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 39 | LYS | 1 | 0.925 | 0.975 | 48.746 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 40 | GLU | -1 | -0.770 | -0.862 | 42.973 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 41 | LEU | 0 | -0.010 | 0.006 | 43.755 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 42 | CYS | 0 | -0.052 | -0.025 | 44.586 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 43 | PHE | 0 | -0.011 | 0.006 | 38.811 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 44 | CYS | 0 | -0.033 | 0.004 | 39.271 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 45 | ILE | 0 | -0.019 | 0.003 | 40.685 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 46 | LEU | 0 | -0.040 | -0.030 | 42.759 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 47 | THR | 0 | 0.004 | 0.011 | 36.453 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 48 | ALA | 0 | 0.028 | 0.018 | 37.097 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 49 | ASN | 0 | -0.097 | -0.059 | 36.676 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 50 | PHE | 0 | 0.056 | 0.030 | 37.594 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 51 | THR | 0 | 0.012 | 0.019 | 36.693 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 52 | ALA | 0 | 0.078 | 0.057 | 36.251 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 53 | GLU | -1 | -0.751 | -0.893 | 36.484 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 54 | GLY | 0 | -0.013 | -0.033 | 39.875 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 55 | GLY | 0 | -0.002 | -0.010 | 41.069 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 56 | ILE | 0 | 0.027 | 0.000 | 39.865 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 57 | ARG | 1 | 0.921 | 0.987 | 42.742 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 58 | ILE | 0 | 0.016 | 0.016 | 45.407 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 59 | GLN | 0 | -0.047 | -0.036 | 44.706 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 60 | LYS | 1 | 0.925 | 0.960 | 45.410 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 61 | GLU | -1 | -0.951 | -0.955 | 49.911 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 62 | ILE | 0 | -0.059 | -0.016 | 50.693 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 63 | GLY | 0 | 0.051 | 0.022 | 51.584 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 64 | ASP | -1 | -0.881 | -0.948 | 52.902 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 65 | GLY | 0 | 0.085 | 0.039 | 55.584 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 66 | PHE | 0 | -0.018 | -0.037 | 48.280 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 67 | LEU | 0 | -0.082 | -0.057 | 53.470 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 68 | THR | 0 | -0.016 | -0.012 | 56.312 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 69 | LEU | 0 | -0.009 | 0.028 | 55.551 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 70 | PRO | 0 | 0.032 | 0.050 | 58.146 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 71 | ARG | 1 | 0.947 | 0.965 | 54.077 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 72 | GLU | -1 | -0.844 | -0.936 | 56.670 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 73 | GLU | -1 | -0.851 | -0.932 | 58.024 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 74 | LEU | 0 | -0.071 | -0.025 | 52.139 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 75 | GLU | -1 | -0.886 | -0.977 | 53.028 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 76 | GLU | -1 | -0.858 | -0.922 | 53.316 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 77 | LYS | 1 | 0.976 | 0.988 | 53.535 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 78 | LEU | 0 | -0.025 | -0.013 | 48.295 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 79 | LYS | 1 | 0.942 | 0.965 | 49.231 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 80 | ASN | 0 | -0.060 | -0.035 | 50.382 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 81 | LEU | 0 | -0.018 | 0.010 | 48.551 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 82 | GLY | 0 | -0.003 | 0.000 | 46.281 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 83 | HIS | 0 | -0.052 | -0.016 | 42.587 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 84 | ARG | 1 | 0.990 | 0.978 | 38.281 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 85 | PHE | 0 | -0.097 | -0.050 | 41.056 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 86 | TYR | 0 | 0.039 | 0.025 | 45.909 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 87 | ARG | 1 | 1.002 | 1.012 | 48.984 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 88 | LYS | 1 | 0.926 | 0.954 | 44.495 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 89 | ARG | 1 | 0.845 | 0.930 | 40.768 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 90 | ALA | 0 | 0.081 | 0.049 | 47.668 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 91 | GLU | -1 | -0.960 | -0.983 | 51.134 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 92 | TYR | 0 | -0.033 | -0.029 | 44.732 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 93 | ILE | 0 | 0.028 | 0.017 | 48.061 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 94 | VAL | 0 | 0.033 | 0.014 | 50.597 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 95 | LEU | 0 | -0.018 | -0.007 | 51.510 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 96 | ALA | 0 | -0.018 | -0.002 | 49.609 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 97 | ARG | 1 | 0.854 | 0.917 | 51.602 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 98 | ARG | 1 | 0.807 | 0.914 | 51.241 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 99 | PHE | 0 | -0.018 | -0.019 | 51.116 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 100 | LYS | 1 | 0.990 | 0.989 | 52.466 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 101 | ASN | 0 | -0.046 | -0.005 | 53.642 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 102 | ILE | 0 | 0.040 | 0.001 | 47.942 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 103 | LYS | 1 | 0.836 | 0.930 | 49.319 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 104 | ASP | -1 | -0.812 | -0.898 | 50.347 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 105 | ILE | 0 | -0.062 | -0.017 | 49.627 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 106 | VAL | 0 | -0.042 | -0.014 | 45.100 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 107 | GLU | -1 | -0.876 | -0.947 | 47.267 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 108 | SER | 0 | -0.077 | -0.031 | 48.963 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 109 | PHE | 0 | -0.032 | -0.023 | 46.349 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 110 | GLU | -1 | -0.859 | -0.921 | 45.445 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 111 | ASN | 0 | -0.006 | -0.012 | 41.514 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 112 | GLU | -1 | -0.775 | -0.917 | 37.412 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 113 | LYS | 1 | 0.830 | 0.926 | 34.479 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 114 | VAL | 0 | 0.046 | 0.026 | 39.573 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 115 | ALA | 0 | 0.025 | 0.025 | 43.003 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 116 | ARG | 1 | 0.764 | 0.842 | 33.874 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 117 | GLU | -1 | -0.941 | -0.973 | 41.005 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 118 | PHE | 0 | 0.023 | 0.016 | 42.476 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 119 | LEU | 0 | -0.026 | -0.014 | 42.278 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 120 | VAL | 0 | -0.060 | -0.029 | 39.536 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 121 | ARG | 1 | 0.907 | 0.960 | 42.690 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 122 | ASN | 0 | -0.002 | 0.008 | 45.512 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 123 | ILE | 0 | -0.017 | -0.001 | 45.946 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 124 | LYS | 1 | 0.960 | 0.976 | 45.495 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 125 | GLY | 0 | 0.006 | -0.010 | 43.833 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 126 | ILE | 0 | -0.032 | -0.007 | 41.232 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 127 | GLY | 0 | 0.060 | 0.036 | 38.594 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 128 | TYR | 0 | 0.065 | 0.019 | 35.033 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 129 | LYS | 1 | 0.930 | 1.016 | 32.849 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 130 | GLU | -1 | -0.882 | -0.955 | 34.846 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 131 | ALA | 0 | 0.018 | 0.011 | 38.125 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 132 | SER | 0 | 0.010 | -0.020 | 34.512 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 133 | HIS | 0 | -0.060 | -0.042 | 35.804 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 134 | PHE | 0 | 0.020 | -0.012 | 36.640 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 135 | LEU | 0 | -0.008 | -0.006 | 38.698 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 136 | ARG | 1 | 0.823 | 0.921 | 32.502 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 137 | ASN | 0 | -0.022 | -0.030 | 37.421 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 138 | VAL | 0 | -0.061 | -0.011 | 39.673 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 139 | GLY | 0 | -0.011 | 0.002 | 40.476 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 140 | TYR | 0 | -0.041 | -0.021 | 38.885 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 141 | ASP | -1 | -0.760 | -0.884 | 34.743 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 142 | ASP | -1 | -0.810 | -0.890 | 32.516 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 143 | VAL | 0 | -0.040 | -0.017 | 33.388 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 144 | ALA | 0 | 0.055 | 0.027 | 28.740 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 145 | ILE | 0 | -0.032 | 0.006 | 30.322 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 146 | ILE | 0 | 0.006 | -0.003 | 26.948 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 147 | ASP | -1 | -0.847 | -0.916 | 27.637 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 148 | ARG | 1 | 0.927 | 0.931 | 27.401 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 149 | HIS | 0 | -0.041 | -0.022 | 25.213 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 150 | ILE | 0 | 0.092 | 0.047 | 21.906 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 151 | LEU | 0 | -0.034 | -0.015 | 22.267 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 152 | ARG | 1 | 0.869 | 0.938 | 20.811 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 153 | GLU | -1 | -0.757 | -0.845 | 18.766 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 154 | LEU | 0 | -0.006 | -0.008 | 17.504 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 155 | TYR | 0 | -0.034 | -0.017 | 17.645 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 156 | GLU | -1 | -0.843 | -0.921 | 15.819 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 157 | ASN | 0 | -0.112 | -0.050 | 13.035 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 158 | ASN | 0 | -0.038 | -0.016 | 11.368 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 159 | TYR | 0 | -0.016 | -0.049 | 14.877 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 160 | ILE | 0 | -0.115 | -0.063 | 17.488 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 161 | ASP | -1 | -0.836 | -0.926 | 18.307 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 162 | GLU | -1 | -0.940 | -0.966 | 19.829 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 163 | ILE | 0 | -0.073 | -0.026 | 22.378 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 164 | PRO | 0 | 0.005 | 0.005 | 24.565 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 165 | LYS | 1 | 0.937 | 0.984 | 27.776 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 166 | THR | 0 | -0.041 | -0.039 | 30.422 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 167 | LEU | 0 | 0.017 | 0.012 | 28.747 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 168 | SER | 0 | 0.018 | 0.018 | 32.564 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 169 | ARG | 1 | 0.965 | 0.957 | 33.620 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 170 | ARG | 1 | 0.982 | 0.983 | 29.356 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 171 | LYS | 1 | 0.912 | 0.962 | 24.622 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 172 | TYR | 0 | -0.021 | -0.033 | 29.123 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 173 | LEU | 0 | 0.019 | -0.009 | 29.972 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 174 | GLU | -1 | -0.893 | -0.929 | 25.656 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 175 | ILE | 0 | 0.026 | -0.001 | 24.424 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 176 | GLU | -1 | -0.777 | -0.856 | 25.562 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 177 | ASN | 0 | -0.011 | -0.025 | 26.964 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 178 | ILE | 0 | 0.074 | 0.076 | 20.629 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 179 | LEU | 0 | -0.041 | -0.026 | 22.647 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 180 | ARG | 1 | 0.814 | 0.890 | 24.280 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 181 | ASP | -1 | -0.831 | -0.912 | 22.623 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 182 | ILE | 0 | -0.032 | -0.021 | 19.265 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 183 | GLY | 0 | -0.013 | -0.013 | 21.846 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 184 | GLU | -1 | -0.942 | -0.954 | 24.738 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 185 | GLU | -1 | -0.893 | -0.927 | 17.713 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 186 | VAL | 0 | -0.016 | -0.005 | 21.328 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 187 | ASN | 0 | -0.084 | -0.042 | 23.766 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 188 | LEU | 0 | -0.059 | -0.019 | 25.549 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 189 | LYS | 1 | 0.935 | 0.973 | 28.405 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 190 | LEU | 0 | 0.012 | -0.001 | 27.577 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 191 | SER | 0 | -0.088 | -0.063 | 30.043 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 192 | GLU | -1 | -0.839 | -0.935 | 30.405 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 193 | LEU | 0 | 0.036 | 0.022 | 23.315 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 194 | ASP | -1 | -0.838 | -0.914 | 26.489 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 195 | LEU | 0 | -0.002 | -0.006 | 28.163 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 196 | TYR | 0 | 0.044 | 0.014 | 25.000 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 197 | ILE | 0 | 0.004 | 0.004 | 22.690 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 198 | TRP | 0 | -0.026 | -0.019 | 24.512 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 199 | TYR | 0 | 0.005 | 0.010 | 25.854 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 200 | LEU | 0 | -0.002 | 0.000 | 20.385 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 201 | ARG | 1 | 0.772 | 0.881 | 23.028 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 202 | THR | 0 | -0.099 | -0.070 | 24.370 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 203 | GLY | 0 | 0.020 | 0.025 | 27.249 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 204 | LYS | 1 | 0.786 | 0.881 | 28.671 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 205 | VAL | 0 | 0.077 | 0.034 | 30.820 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 206 | LEU | 0 | -0.079 | -0.035 | 33.256 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 207 | LYS | 0 | 0.070 | 0.039 | 35.718 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |