FMODB ID: M3JYZ
Calculation Name: 2F9Z-C-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2F9Z
Chain ID: C
UniProt ID: Q9X006
Base Structure: X-ray
Registration Date: 2023-06-19
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 | 159 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1471595.379594 |
---|---|
FMO2-HF: Nuclear repulsion | 1411206.872941 |
FMO2-HF: Total energy | -60388.506653 |
FMO2-MP2: Total energy | -60559.750596 |
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(C:-1:ALA)
Summations of interaction energy for
fragment #1(C:-1: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. |
1.523 | 3.172 | -0.012 | -0.805 | -0.831 | 0.003 |
Interaction energy analysis for fragmet #1(C:-1: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 | C | 1 | MET | 0 | 0.025 | 0.021 | 3.893 | 0.346 | 1.995 | -0.012 | -0.805 | -0.831 | 0.003 |
4 | C | 2 | LYN | 0 | -0.005 | -0.007 | 5.647 | 0.428 | 0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | C | 3 | LYS | 1 | 0.865 | 0.926 | 9.080 | 0.620 | 0.620 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | C | 4 | VAL | 0 | 0.040 | 0.032 | 12.339 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | C | 5 | ILE | 0 | -0.042 | -0.013 | 15.565 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | C | 6 | GLY | 0 | 0.074 | 0.045 | 18.982 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | C | 7 | ILE | 0 | 0.038 | 0.003 | 22.567 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | C | 8 | GLY | 0 | 0.019 | 0.007 | 26.048 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | C | 9 | GLU | -1 | -0.899 | -0.927 | 21.654 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | C | 10 | TYR | 0 | -0.003 | -0.026 | 21.414 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | C | 11 | ALA | 0 | -0.027 | -0.003 | 16.186 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | C | 12 | VAL | 0 | 0.011 | -0.005 | 17.008 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | C | 13 | MET | 0 | -0.015 | 0.018 | 9.589 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | C | 14 | LYS | 1 | 0.909 | 0.955 | 10.949 | 0.467 | 0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | C | 15 | ASN | 0 | -0.025 | -0.043 | 10.244 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | C | 16 | PRO | 0 | 0.067 | 0.037 | 4.969 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | C | 17 | GLY | 0 | -0.003 | -0.003 | 6.469 | -0.669 | -0.669 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | C | 18 | VAL | 0 | -0.029 | -0.023 | 7.767 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | C | 19 | ILE | 0 | 0.006 | 0.020 | 10.310 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | C | 20 | VAL | 0 | 0.007 | 0.001 | 12.337 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | C | 21 | THR | 0 | -0.030 | -0.031 | 15.166 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | C | 22 | LEU | 0 | 0.031 | 0.008 | 16.923 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | C | 23 | GLY | 0 | 0.040 | 0.025 | 20.697 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | C | 24 | LEU | 0 | -0.033 | -0.017 | 21.943 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | C | 25 | GLY | 0 | 0.062 | 0.019 | 25.572 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | C | 26 | SER | 0 | 0.003 | 0.017 | 29.261 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | C | 27 | CYS | 0 | -0.024 | 0.006 | 27.264 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | C | 28 | VAL | 0 | 0.001 | -0.009 | 26.751 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | C | 29 | ALA | 0 | 0.029 | 0.017 | 21.285 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | C | 30 | VAL | 0 | -0.001 | -0.002 | 23.372 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | C | 31 | CYS | 0 | -0.039 | -0.005 | 19.222 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | C | 32 | MET | 0 | 0.021 | 0.015 | 20.046 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | C | 33 | ARG | 1 | 0.832 | 0.900 | 15.911 | 0.372 | 0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | C | 34 | ASP | -1 | -0.692 | -0.802 | 18.804 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | C | 35 | PRO | 0 | 0.006 | 0.002 | 17.901 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | C | 36 | VAL | 0 | -0.028 | -0.007 | 18.086 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | C | 37 | ALA | 0 | -0.004 | -0.002 | 18.777 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | C | 38 | LYS | 1 | 0.868 | 0.935 | 13.900 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | C | 39 | VAL | 0 | 0.025 | 0.005 | 14.138 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | C | 40 | GLY | 0 | 0.049 | 0.000 | 15.474 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | C | 41 | ALA | 0 | -0.021 | -0.008 | 16.238 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | C | 42 | MET | 0 | -0.019 | -0.006 | 16.892 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | C | 43 | ALA | 0 | 0.045 | 0.013 | 19.784 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | C | 44 | HIS | 0 | -0.038 | -0.013 | 22.493 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | C | 45 | VAL | 0 | 0.022 | 0.022 | 24.396 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | C | 46 | MET | 0 | 0.002 | -0.006 | 28.028 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | C | 47 | LEU | 0 | -0.027 | -0.008 | 30.451 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | C | 48 | PRO | 0 | 0.012 | -0.001 | 33.102 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | C | 49 | ASP | -1 | -0.890 | -0.962 | 35.051 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | C | 50 | SER | 0 | -0.025 | -0.053 | 35.058 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | C | 51 | GLY | 0 | -0.006 | 0.003 | 36.866 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | C | 52 | GLY | 0 | -0.016 | 0.000 | 38.797 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | C | 53 | LYS | 1 | 0.806 | 0.900 | 36.625 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | C | 54 | THR | 0 | 0.044 | 0.014 | 35.065 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | C | 55 | ASP | -1 | -0.816 | -0.902 | 32.584 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | C | 56 | LYS | 1 | 0.860 | 0.933 | 25.782 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | C | 57 | PRO | 0 | 0.064 | 0.030 | 26.474 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | C | 58 | GLY | 0 | 0.000 | -0.011 | 25.586 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | C | 59 | LYS | 1 | 0.822 | 0.916 | 26.522 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | C | 60 | TYR | 0 | 0.041 | 0.023 | 29.535 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | C | 61 | ALA | 0 | 0.044 | 0.020 | 30.469 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | C | 62 | ASP | -1 | -0.778 | -0.858 | 30.844 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | C | 63 | THR | 0 | 0.041 | 0.008 | 30.696 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | C | 64 | ALA | 0 | -0.010 | 0.025 | 26.900 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | C | 65 | VAL | 0 | -0.009 | -0.009 | 26.856 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | C | 66 | LYS | 1 | 0.897 | 0.932 | 27.582 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | C | 67 | THR | 0 | -0.050 | -0.029 | 25.442 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | C | 68 | LEU | 0 | -0.009 | -0.014 | 22.034 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | C | 69 | VAL | 0 | 0.004 | 0.005 | 23.623 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | C | 70 | GLU | -1 | -0.857 | -0.907 | 26.106 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | C | 71 | GLU | -1 | -0.836 | -0.919 | 21.733 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | C | 72 | LEU | 0 | 0.030 | 0.013 | 18.569 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | C | 73 | LYS | 1 | 0.872 | 0.946 | 21.642 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | C | 74 | LYS | 1 | 0.790 | 0.883 | 23.501 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | C | 75 | MET | 0 | -0.035 | 0.002 | 17.876 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | C | 76 | GLY | 0 | 0.024 | 0.012 | 19.685 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | C | 77 | ALA | 0 | -0.060 | -0.020 | 21.342 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | C | 78 | LYS | 1 | 0.852 | 0.918 | 22.769 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | C | 79 | VAL | 0 | 0.038 | 0.018 | 25.601 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | C | 80 | GLU | -1 | -0.841 | -0.941 | 27.796 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | C | 81 | ARG | 1 | 0.818 | 0.892 | 22.812 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | C | 82 | LEU | 0 | -0.036 | -0.013 | 22.459 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | C | 83 | GLU | -1 | -0.785 | -0.860 | 20.979 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | C | 84 | ALA | 0 | 0.010 | -0.008 | 22.092 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | C | 85 | LYS | 1 | 0.822 | 0.901 | 18.777 | 0.387 | 0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | C | 86 | ILE | 0 | -0.004 | 0.010 | 23.238 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | C | 87 | ALA | 0 | 0.037 | 0.009 | 22.454 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | C | 88 | GLY | 0 | 0.011 | 0.014 | 24.546 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | C | 89 | GLY | 0 | 0.022 | 0.017 | 27.003 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | C | 90 | ALA | 0 | -0.087 | -0.032 | 30.229 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | C | 91 | SER | 0 | -0.031 | -0.029 | 31.804 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | C | 92 | MET | 0 | -0.064 | -0.015 | 29.848 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | C | 93 | PHE | 0 | 0.033 | 0.026 | 33.616 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | C | 94 | GLU | -1 | -0.816 | -0.917 | 37.412 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | C | 95 | SER | 0 | -0.069 | -0.050 | 39.098 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | C | 96 | LYS | 1 | 0.965 | 1.006 | 41.148 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | C | 97 | GLY | 0 | 0.013 | 0.004 | 44.038 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | C | 98 | MET | 0 | -0.007 | -0.002 | 42.348 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | C | 99 | ASN | 0 | 0.004 | -0.015 | 37.161 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | C | 100 | ILE | 0 | 0.087 | 0.024 | 34.620 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | C | 101 | GLY | 0 | 0.005 | 0.021 | 33.215 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | C | 102 | ALA | 0 | 0.000 | -0.003 | 33.457 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | C | 103 | ARG | 1 | 0.967 | 0.986 | 35.646 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | C | 104 | ASN | 0 | -0.020 | -0.019 | 31.278 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | C | 105 | VAL | 0 | 0.005 | 0.002 | 30.464 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | C | 106 | GLU | -1 | -0.956 | -0.973 | 32.402 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | C | 107 | ALA | 0 | 0.041 | 0.019 | 34.573 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | C | 108 | VAL | 0 | -0.013 | -0.011 | 28.473 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | C | 109 | LYS | 1 | 0.788 | 0.868 | 31.258 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | C | 110 | LYS | 1 | 0.837 | 0.907 | 32.607 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | C | 111 | HIS | 0 | 0.059 | 0.024 | 32.538 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | C | 112 | LEU | 0 | -0.046 | -0.022 | 26.838 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | C | 113 | LYS | 1 | 0.961 | 0.988 | 30.822 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | C | 114 | ASP | -1 | -0.846 | -0.903 | 33.800 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | C | 115 | PHE | 0 | -0.025 | -0.016 | 30.700 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | C | 116 | GLY | 0 | -0.012 | 0.003 | 31.823 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | C | 117 | ILE | 0 | -0.037 | -0.013 | 26.468 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | C | 118 | LYS | 1 | 0.906 | 0.943 | 28.054 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | C | 119 | LEU | 0 | 0.020 | 0.012 | 26.162 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | C | 120 | LEU | 0 | -0.002 | -0.003 | 22.911 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | C | 121 | ALA | 0 | -0.028 | -0.010 | 23.628 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | C | 122 | GLU | -1 | -0.785 | -0.890 | 25.503 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | C | 123 | ASP | -1 | -0.812 | -0.868 | 24.432 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | C | 124 | THR | 0 | 0.053 | 0.007 | 26.337 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | C | 125 | GLY | 0 | 0.019 | 0.026 | 29.181 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | C | 126 | GLY | 0 | 0.024 | 0.013 | 31.079 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | C | 127 | ASN | 0 | 0.042 | 0.005 | 32.520 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | C | 128 | ARG | 1 | 0.911 | 0.960 | 28.184 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | C | 129 | ALA | 0 | 0.047 | 0.011 | 26.396 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | C | 130 | ARG | 1 | 0.793 | 0.898 | 22.995 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | C | 131 | SER | 0 | -0.064 | -0.009 | 18.217 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | C | 132 | VAL | 0 | 0.014 | -0.013 | 17.848 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | C | 133 | GLU | -1 | -0.777 | -0.877 | 11.894 | -0.781 | -0.781 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | C | 134 | TYR | 0 | -0.013 | -0.021 | 14.412 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | C | 135 | ASN | 0 | 0.057 | 0.038 | 8.492 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | C | 136 | ILE | 0 | -0.047 | -0.018 | 11.425 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | C | 137 | GLU | -1 | -0.886 | -0.928 | 7.126 | -1.273 | -1.273 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | C | 138 | THR | 0 | -0.034 | -0.036 | 11.025 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | C | 139 | GLY | 0 | 0.009 | -0.001 | 13.454 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | C | 140 | LYS | 1 | 0.869 | 0.933 | 13.535 | 0.569 | 0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | C | 141 | LEU | 0 | -0.024 | -0.003 | 14.961 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | C | 142 | LEU | 0 | 0.026 | 0.026 | 13.033 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | C | 143 | VAL | 0 | -0.016 | -0.030 | 16.338 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | C | 144 | ARG | 1 | 0.865 | 0.915 | 14.365 | 0.460 | 0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | C | 145 | LYS | 1 | 0.842 | 0.893 | 20.852 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | C | 146 | VAL | 0 | 0.057 | 0.045 | 23.027 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | C | 147 | GLY | 0 | -0.009 | -0.008 | 25.566 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | C | 148 | GLY | 0 | 0.022 | 0.018 | 29.209 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | C | 149 | GLY | 0 | 0.034 | 0.002 | 25.994 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | C | 150 | GLU | -1 | -0.835 | -0.923 | 25.436 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | C | 151 | GLN | 0 | -0.077 | -0.042 | 27.404 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | C | 152 | LEU | 0 | -0.089 | -0.043 | 26.021 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | C | 153 | GLU | -1 | -0.893 | -0.935 | 21.478 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | C | 154 | ILE | 0 | -0.007 | -0.013 | 16.898 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | C | 155 | LYS | 1 | 0.870 | 0.942 | 19.816 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | C | 156 | GLU | -1 | -0.803 | -0.893 | 13.722 | -0.593 | -0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | C | 157 | ILE | 0 | -0.041 | -0.004 | 18.409 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |