FMODB ID: GY5K1
Calculation Name: 3DV8-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3DV8
Chain ID: A
UniProt ID: A5ZWV4
Base Structure: X-ray
Registration Date: 2023-09-27
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 | 215 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2584724.047459 |
---|---|
FMO2-HF: Nuclear repulsion | 2496079.549766 |
FMO2-HF: Total energy | -88644.497693 |
FMO2-MP2: Total energy | -88898.492904 |
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:4:GLU)
Summations of interaction energy for
fragment #1(A:4:GLU)
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. |
8.978 | 17.556 | 0.926 | -3.306 | -6.197 | 0.012 |
Interaction energy analysis for fragmet #1(A:4:GLU)
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 | 6 | TYR | 0 | 0.023 | 0.000 | 3.285 | -7.695 | -4.822 | 0.056 | -1.401 | -1.528 | 0.009 |
4 | A | 7 | PHE | 0 | 0.034 | 0.022 | 3.239 | -5.533 | -4.650 | 0.062 | -0.247 | -0.698 | 0.001 |
5 | A | 8 | PRO | 0 | 0.019 | 0.004 | 4.788 | 0.823 | 0.862 | -0.001 | -0.006 | -0.031 | 0.000 |
6 | A | 9 | LEU | 0 | 0.037 | 0.023 | 7.579 | -1.029 | -1.029 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 10 | TRP | 0 | 0.025 | 0.002 | 3.109 | -3.821 | -0.979 | 0.785 | -0.784 | -2.843 | -0.004 |
8 | A | 11 | ASN | 0 | -0.067 | -0.054 | 5.590 | 0.930 | 0.930 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 12 | ASP | -1 | -0.889 | -0.925 | 8.342 | 19.376 | 19.376 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 13 | LEU | 0 | -0.088 | -0.017 | 6.669 | -1.212 | -1.212 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 14 | ASN | 0 | 0.036 | 0.013 | 10.079 | 1.393 | 1.393 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 15 | THR | 0 | 0.027 | -0.011 | 9.906 | 2.135 | 2.135 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 16 | ALA | 0 | -0.001 | -0.002 | 10.103 | 1.971 | 1.971 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 17 | GLN | 0 | 0.037 | 0.012 | 10.579 | 1.204 | 1.204 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 18 | LYS | 1 | 0.938 | 0.982 | 5.874 | -32.339 | -32.339 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 19 | LYS | 1 | 0.932 | 0.970 | 6.272 | -20.751 | -20.751 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 20 | LEU | 0 | -0.008 | 0.009 | 8.331 | 0.493 | 0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 21 | ILE | 0 | 0.019 | 0.002 | 6.097 | -1.085 | -1.085 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 22 | SER | 0 | -0.024 | -0.010 | 3.162 | -7.412 | -6.198 | 0.021 | -0.748 | -0.487 | 0.006 |
20 | A | 23 | ASP | -1 | -0.890 | -0.956 | 5.702 | 33.161 | 33.201 | -0.001 | -0.001 | -0.038 | 0.000 |
21 | A | 24 | ASN | 0 | -0.105 | -0.050 | 8.729 | -4.040 | -4.040 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 25 | LEU | 0 | -0.011 | 0.007 | 3.764 | -2.358 | -2.156 | 0.002 | -0.037 | -0.167 | 0.000 |
23 | A | 26 | ILE | 0 | -0.015 | 0.012 | 8.354 | -0.614 | -0.614 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 27 | THR | 0 | -0.017 | -0.017 | 9.155 | 1.609 | 1.609 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 28 | GLN | 0 | 0.002 | -0.012 | 10.738 | -1.162 | -1.162 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 29 | HIS | 0 | -0.035 | -0.010 | 13.132 | -0.451 | -0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 30 | VAL | 0 | -0.030 | -0.016 | 15.390 | -0.895 | -0.895 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 31 | LYS | 1 | 0.995 | 0.996 | 17.879 | -12.874 | -12.874 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 32 | LYS | 1 | 0.947 | 0.974 | 21.047 | -11.632 | -11.632 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 33 | GLY | 0 | -0.022 | -0.014 | 22.761 | -0.408 | -0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 34 | THR | 0 | -0.068 | -0.024 | 21.274 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 35 | ILE | 0 | 0.018 | 0.011 | 22.077 | 0.395 | 0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 36 | ILE | 0 | -0.051 | -0.038 | 16.346 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 37 | HIS | 0 | -0.022 | -0.008 | 19.523 | 0.805 | 0.805 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 38 | ASN | 0 | 0.007 | 0.007 | 21.384 | -0.378 | -0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 39 | GLY | 0 | 0.046 | 0.019 | 24.937 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 40 | ASN | 0 | -0.029 | -0.033 | 24.856 | 0.628 | 0.628 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 41 | MET | 0 | -0.098 | -0.029 | 26.698 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 42 | ASP | -1 | -0.880 | -0.922 | 21.485 | 12.674 | 12.674 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 43 | CYS | 0 | -0.058 | -0.039 | 20.369 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 44 | THR | 0 | 0.035 | 0.030 | 16.390 | 0.436 | 0.436 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 45 | GLY | 0 | 0.060 | 0.010 | 14.131 | 0.531 | 0.531 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 46 | LEU | 0 | -0.044 | 0.012 | 11.177 | -0.706 | -0.706 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 47 | LEU | 0 | -0.007 | 0.001 | 10.769 | 1.243 | 1.243 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 48 | LEU | 0 | -0.027 | 0.000 | 4.243 | -0.366 | -0.237 | 0.001 | -0.034 | -0.097 | 0.000 |
46 | A | 49 | VAL | 0 | 0.032 | 0.014 | 8.441 | 1.017 | 1.017 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 50 | LYS | 1 | 0.926 | 0.981 | 6.819 | -29.152 | -29.152 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 51 | SER | 0 | 0.002 | -0.018 | 8.515 | -0.638 | -0.638 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 52 | GLY | 0 | 0.000 | -0.005 | 12.159 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 53 | GLN | 0 | -0.013 | -0.026 | 15.479 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 54 | LEU | 0 | -0.009 | 0.004 | 14.867 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 55 | ARG | 1 | 0.811 | 0.911 | 18.692 | -10.770 | -10.770 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 56 | THR | 0 | 0.025 | 0.011 | 20.213 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 57 | TYR | 0 | -0.059 | -0.044 | 22.670 | -0.426 | -0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 58 | ILE | 0 | 0.021 | 0.018 | 26.439 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 59 | LEU | 0 | 0.022 | 0.004 | 29.336 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 60 | SER | 0 | -0.036 | -0.009 | 32.274 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 61 | ASP | -1 | -0.854 | -0.945 | 35.858 | 7.646 | 7.646 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 62 | GLU | -1 | -1.022 | -1.000 | 37.918 | 6.985 | 6.985 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 63 | GLY | 0 | -0.033 | -0.017 | 35.729 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 64 | ARG | 1 | 0.852 | 0.940 | 35.735 | -7.587 | -7.587 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 65 | GLU | -1 | -0.794 | -0.902 | 30.725 | 9.703 | 9.703 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 66 | ILE | 0 | -0.025 | -0.026 | 30.984 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 67 | THR | 0 | -0.017 | -0.035 | 25.237 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 68 | LEU | 0 | -0.058 | -0.022 | 24.823 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 69 | TYR | 0 | 0.025 | -0.002 | 18.921 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 70 | ARG | 1 | 0.783 | 0.887 | 20.733 | -11.589 | -11.589 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 71 | LEU | 0 | -0.056 | -0.006 | 15.080 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 72 | PHE | 0 | 0.018 | -0.003 | 15.727 | -0.469 | -0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 73 | ASP | -1 | -0.788 | -0.905 | 11.839 | 19.761 | 19.761 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 74 | MET | 0 | -0.088 | -0.054 | 8.755 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 75 | ASP | -1 | -0.826 | -0.880 | 9.936 | 17.524 | 17.524 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 76 | MET | 0 | -0.027 | -0.007 | 8.817 | 1.951 | 1.951 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 77 | CYS | 0 | -0.050 | -0.015 | 11.658 | -1.914 | -1.914 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 78 | LEU | 0 | 0.046 | 0.010 | 13.704 | 0.684 | 0.684 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 79 | LEU | 0 | 0.025 | -0.002 | 15.956 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 80 | SER | 0 | 0.090 | 0.046 | 15.218 | -0.653 | -0.653 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 81 | ALA | 0 | -0.037 | -0.002 | 15.863 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 82 | SER | 0 | 0.038 | -0.023 | 17.953 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 84 | ILE | 0 | -0.079 | -0.037 | 17.037 | -0.434 | -0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 85 | MET | 0 | -0.035 | -0.015 | 19.278 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 86 | ARG | 1 | 0.935 | 0.964 | 23.414 | -11.327 | -11.327 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 87 | SER | 0 | 0.020 | 0.006 | 27.027 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 88 | ILE | 0 | -0.016 | 0.019 | 22.950 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 89 | GLN | 0 | -0.067 | -0.048 | 26.434 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 90 | PHE | 0 | -0.001 | 0.006 | 24.662 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 91 | GLU | -1 | -0.865 | -0.927 | 26.557 | 10.206 | 10.206 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 92 | VAL | 0 | -0.043 | -0.026 | 22.559 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 93 | THR | 0 | 0.016 | 0.010 | 24.539 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 94 | ILE | 0 | -0.026 | -0.017 | 18.236 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 95 | GLU | -1 | -0.824 | -0.912 | 21.430 | 11.286 | 11.286 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 96 | ALA | 0 | 0.010 | 0.019 | 19.099 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 97 | GLU | -1 | -0.755 | -0.864 | 20.426 | 11.287 | 11.287 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 98 | LYS | 1 | 0.761 | 0.856 | 19.577 | -13.193 | -13.193 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 99 | ASP | -1 | -0.871 | -0.931 | 18.693 | 13.955 | 13.955 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 100 | THR | 0 | -0.045 | -0.030 | 13.469 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 101 | ASP | -1 | -0.899 | -0.919 | 10.852 | 20.754 | 20.754 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 102 | LEU | 0 | -0.016 | -0.026 | 10.202 | 0.784 | 0.784 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 103 | TRP | 0 | 0.023 | 0.012 | 4.406 | 1.647 | 2.003 | 0.001 | -0.048 | -0.308 | 0.000 |
100 | A | 104 | ILE | 0 | -0.003 | -0.006 | 8.162 | -1.244 | -1.244 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 105 | ILE | 0 | -0.005 | 0.007 | 6.860 | 1.605 | 1.605 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 106 | PRO | 0 | 0.035 | 0.012 | 10.029 | -1.660 | -1.660 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 107 | ALA | 0 | 0.088 | 0.032 | 13.766 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 108 | GLU | -1 | -0.938 | -0.972 | 16.185 | 16.684 | 16.684 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 109 | ILE | 0 | 0.003 | 0.002 | 12.018 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 110 | TYR | 0 | -0.012 | -0.019 | 10.702 | 0.498 | 0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 111 | LYS | 1 | 0.937 | 0.964 | 13.895 | -13.571 | -13.571 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 112 | GLY | 0 | -0.027 | -0.014 | 17.434 | -0.650 | -0.650 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 113 | ILE | 0 | 0.014 | 0.006 | 11.284 | -0.441 | -0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 114 | MET | 0 | -0.037 | -0.017 | 15.594 | -0.666 | -0.666 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 115 | LYS | 1 | 0.884 | 0.954 | 17.130 | -13.418 | -13.418 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 116 | ASP | -1 | -0.908 | -0.952 | 18.522 | 13.887 | 13.887 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 117 | SER | 0 | -0.046 | -0.017 | 14.412 | -0.413 | -0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 118 | ALA | 0 | 0.068 | 0.027 | 17.514 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 119 | PRO | 0 | 0.023 | 0.010 | 14.379 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 120 | VAL | 0 | 0.048 | 0.024 | 11.728 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 121 | ALA | 0 | -0.019 | -0.002 | 14.227 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 122 | ASN | 0 | 0.015 | -0.008 | 17.813 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 123 | TYR | 0 | 0.019 | -0.003 | 10.743 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 124 | THR | 0 | 0.018 | -0.003 | 15.112 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 125 | ASN | 0 | -0.032 | -0.013 | 16.435 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 126 | GLU | -1 | -0.870 | -0.932 | 16.686 | 12.893 | 12.893 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 127 | LEU | 0 | -0.041 | 0.009 | 13.201 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 128 | MET | 0 | -0.029 | -0.029 | 16.911 | -0.590 | -0.590 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 129 | ALA | 0 | 0.028 | 0.011 | 20.198 | -0.500 | -0.500 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 130 | THR | 0 | -0.003 | 0.007 | 18.092 | -0.461 | -0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 131 | ARG | 1 | 0.875 | 0.959 | 15.064 | -15.949 | -15.949 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 132 | PHE | 0 | -0.055 | -0.023 | 21.477 | -0.532 | -0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 133 | SER | 0 | -0.005 | -0.033 | 23.883 | -0.571 | -0.571 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 134 | ASP | -1 | -0.877 | -0.936 | 21.164 | 12.491 | 12.491 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 135 | VAL | 0 | 0.001 | -0.018 | 24.747 | -0.415 | -0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 136 | MET | 0 | -0.048 | -0.017 | 27.244 | -0.528 | -0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 137 | TRP | 0 | 0.043 | 0.031 | 27.589 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 138 | LEU | 0 | -0.002 | 0.007 | 28.602 | -0.358 | -0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 139 | ILE | 0 | -0.011 | -0.005 | 30.584 | -0.335 | -0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 140 | GLU | -1 | -0.931 | -0.970 | 32.669 | 8.586 | 8.586 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 141 | GLN | 0 | -0.039 | -0.022 | 31.807 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 142 | ILE | 0 | -0.050 | -0.039 | 33.138 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 143 | MET | 0 | -0.048 | -0.009 | 36.330 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 144 | TRP | 0 | 0.004 | 0.005 | 37.362 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 145 | LYS | 1 | 0.809 | 0.914 | 35.859 | -7.993 | -7.993 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 146 | SER | 0 | 0.011 | -0.016 | 39.275 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 147 | LEU | 0 | 0.023 | -0.007 | 38.369 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 148 | ASP | -1 | -0.791 | -0.895 | 39.277 | 7.123 | 7.123 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 149 | LYS | 1 | 0.917 | 0.970 | 38.618 | -6.919 | -6.919 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 150 | ARG | 1 | 0.903 | 0.967 | 33.435 | -8.188 | -8.188 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 151 | VAL | 0 | -0.007 | 0.003 | 34.605 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 152 | ALA | 0 | -0.015 | -0.012 | 35.433 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 153 | SER | 0 | -0.001 | -0.009 | 31.589 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 154 | PHE | 0 | 0.023 | 0.021 | 28.750 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 155 | LEU | 0 | -0.039 | -0.027 | 30.806 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 156 | LEU | 0 | 0.008 | 0.018 | 31.946 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 157 | GLU | -1 | -0.880 | -0.929 | 25.028 | 11.217 | 11.217 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 158 | GLU | -1 | -0.855 | -0.959 | 26.548 | 11.048 | 11.048 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 159 | THR | 0 | -0.089 | -0.048 | 27.615 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 160 | SER | 0 | -0.042 | -0.017 | 26.049 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 161 | ILE | 0 | -0.059 | -0.016 | 22.018 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 162 | GLU | -1 | -0.895 | -0.940 | 23.366 | 11.846 | 11.846 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 163 | GLY | 0 | -0.003 | 0.019 | 25.871 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 164 | THR | 0 | -0.044 | -0.031 | 27.043 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 165 | ASN | 0 | -0.003 | -0.005 | 30.551 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 166 | GLU | -1 | -0.939 | -0.970 | 32.993 | 8.026 | 8.026 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 167 | LEU | 0 | 0.072 | 0.040 | 30.250 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 168 | LYS | 1 | 0.919 | 0.947 | 31.469 | -9.288 | -9.288 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 169 | ILE | 0 | 0.066 | 0.038 | 30.168 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 170 | THR | 0 | -0.003 | 0.015 | 33.223 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 171 | HIS | 0 | 0.056 | 0.032 | 35.242 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 172 | GLU | -1 | -0.864 | -0.950 | 36.051 | 7.803 | 7.803 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 173 | THR | 0 | 0.033 | 0.021 | 30.085 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 174 | ILE | 0 | 0.002 | 0.010 | 32.082 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 175 | ALA | 0 | -0.066 | -0.048 | 33.963 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 176 | ASN | 0 | 0.033 | 0.011 | 31.728 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 177 | HIS | 0 | 0.038 | 0.067 | 26.392 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 178 | LEU | 0 | -0.037 | -0.018 | 30.942 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 179 | GLY | 0 | 0.086 | 0.063 | 33.724 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 180 | SER | 0 | -0.101 | -0.055 | 35.424 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 181 | HIS | 0 | 0.089 | 0.031 | 38.182 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 182 | ARG | 1 | 1.006 | 0.998 | 39.846 | -7.079 | -7.079 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 183 | GLU | -1 | -0.966 | -0.981 | 40.804 | 6.403 | 6.403 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 184 | VAL | 0 | -0.004 | -0.007 | 42.422 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 185 | ILE | 0 | 0.020 | 0.023 | 37.777 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 186 | THR | 0 | -0.018 | -0.058 | 40.970 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 187 | ARG | 1 | 0.903 | 0.956 | 43.266 | -6.427 | -6.427 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 188 | MET | 0 | 0.002 | 0.025 | 41.469 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 189 | LEU | 0 | 0.020 | 0.012 | 38.306 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 190 | ARG | 1 | 0.930 | 0.952 | 42.518 | -6.510 | -6.510 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 191 | TYR | 0 | 0.027 | 0.029 | 45.242 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 192 | PHE | 0 | 0.030 | 0.003 | 39.116 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 193 | GLN | 0 | -0.029 | -0.012 | 44.419 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 194 | VAL | 0 | -0.059 | -0.026 | 45.813 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 195 | GLU | -1 | -0.931 | -0.953 | 46.522 | 6.032 | 6.032 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 196 | GLY | 0 | -0.018 | -0.014 | 46.501 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 197 | LEU | 0 | -0.010 | -0.002 | 41.511 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 198 | VAL | 0 | 0.000 | -0.001 | 39.171 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 199 | LYS | 1 | 0.986 | 0.990 | 41.094 | -7.322 | -7.322 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 200 | LEU | 0 | -0.033 | -0.010 | 40.883 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 201 | SER | 0 | -0.037 | -0.019 | 41.200 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 202 | ARG | 1 | 0.971 | 0.960 | 41.280 | -6.785 | -6.785 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 203 | GLY | 0 | 0.010 | 0.018 | 38.219 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 204 | LYS | 1 | 0.857 | 0.936 | 36.360 | -7.741 | -7.741 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 205 | ILE | 0 | 0.024 | 0.023 | 35.942 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 206 | THR | 0 | -0.041 | -0.018 | 36.224 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 207 | ILE | 0 | 0.029 | 0.006 | 34.832 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 208 | LEU | 0 | -0.067 | -0.031 | 37.860 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 209 | ASP | -1 | -0.826 | -0.924 | 40.964 | 7.068 | 7.068 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 210 | SER | 0 | 0.044 | 0.008 | 34.701 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 211 | LYS | 1 | 1.004 | 1.014 | 37.386 | -6.877 | -6.877 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 212 | ARG | 1 | 0.896 | 0.937 | 39.454 | -6.594 | -6.594 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 213 | LEU | 0 | 0.006 | 0.016 | 36.829 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 214 | GLU | -1 | -0.854 | -0.927 | 33.741 | 8.645 | 8.645 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 215 | THR | 0 | -0.066 | -0.046 | 37.290 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 216 | LEU | 0 | 0.002 | 0.024 | 40.222 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 217 | GLN | 0 | 0.018 | 0.007 | 31.799 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 218 | ARG | 1 | 0.893 | 0.952 | 32.604 | -8.547 | -8.547 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 219 | SER | 0 | -0.042 | -0.029 | 38.385 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |