![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: V54J1
Calculation Name: 5HA8-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5HA8
Chain ID: A
UniProt ID: A0A0K0
Base Structure: X-ray
Registration Date: 2023-09-20
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 | 175 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1786414.291288 |
---|---|
FMO2-HF: Nuclear repulsion | 1719741.728478 |
FMO2-HF: Total energy | -66672.56281 |
FMO2-MP2: Total energy | -66868.565406 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F031624/ligand_interaction/ligand_F031624.png)
Ligand Interaction
![ligand interaction](./Kdata/F031624/ligand_interaction/ligand_interaction_F031624.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:4:PRO)
Summations of interaction energy for
fragment #1(A:4:PRO)
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. |
-2.754 | -1.137 | -0.018 | -0.625 | -0.973 | 0.002 |
Interaction energy analysis for fragmet #1(A:4:PRO)
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 | ARG | 1 | 0.937 | 0.982 | 3.815 | 1.189 | 2.686 | -0.017 | -0.598 | -0.882 | 0.002 |
4 | A | 7 | THR | 0 | 0.007 | 0.001 | 6.250 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 8 | VAL | 0 | 0.026 | 0.015 | 9.738 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 9 | VAL | 0 | 0.000 | 0.006 | 12.668 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 10 | LEU | 0 | -0.029 | -0.012 | 16.352 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 11 | ALA | 0 | 0.018 | -0.001 | 18.365 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 12 | ILE | 0 | -0.028 | -0.036 | 21.573 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 13 | ASP | -1 | -0.720 | -0.882 | 24.396 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 14 | LEU | 0 | -0.039 | 0.007 | 25.727 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 15 | GLN | 0 | -0.008 | -0.006 | 28.973 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 16 | ALA | 0 | 0.033 | 0.008 | 31.866 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 17 | GLY | 0 | -0.009 | -0.010 | 35.381 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 18 | VAL | 0 | -0.118 | -0.046 | 31.752 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 19 | THR | 0 | 0.024 | -0.011 | 31.933 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 20 | PRO | 0 | 0.018 | 0.022 | 34.726 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 21 | GLY | 0 | -0.025 | -0.004 | 38.501 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 22 | CYS | 0 | -0.091 | -0.025 | 34.751 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 23 | PHE | 0 | 0.042 | 0.009 | 34.229 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 24 | ASP | -1 | -0.838 | -0.892 | 33.772 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 25 | GLU | -1 | -0.858 | -0.924 | 34.282 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 26 | GLU | -1 | -0.915 | -0.953 | 33.728 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 27 | GLY | 0 | 0.015 | 0.001 | 33.453 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 28 | VAL | 0 | -0.031 | -0.021 | 28.771 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 29 | LEU | 0 | 0.019 | 0.009 | 28.954 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 30 | SER | 0 | -0.036 | -0.008 | 29.391 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 31 | ARG | 1 | 0.792 | 0.863 | 26.875 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 32 | ALA | 0 | 0.015 | 0.008 | 24.872 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 33 | ALA | 0 | 0.016 | 0.007 | 24.503 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 34 | ALA | 0 | -0.005 | 0.002 | 25.252 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 35 | LEU | 0 | -0.034 | -0.021 | 18.804 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 36 | VAL | 0 | 0.006 | 0.004 | 20.505 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 37 | GLU | -1 | -0.895 | -0.948 | 21.074 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 38 | ARG | 1 | 0.815 | 0.882 | 17.771 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 39 | ALA | 0 | -0.034 | -0.010 | 16.830 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 40 | ARG | 1 | 0.778 | 0.842 | 16.767 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 41 | ALA | 0 | -0.042 | -0.016 | 18.432 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 42 | GLY | 0 | -0.039 | -0.012 | 15.700 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 43 | GLY | 0 | -0.036 | -0.009 | 13.890 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 44 | VAL | 0 | -0.085 | -0.041 | 11.949 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 45 | PRO | 0 | -0.011 | -0.007 | 11.435 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 46 | VAL | 0 | 0.040 | 0.021 | 14.552 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 47 | VAL | 0 | -0.014 | -0.009 | 15.759 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 48 | TRP | 0 | -0.011 | -0.018 | 18.500 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 49 | VAL | 0 | -0.026 | -0.006 | 21.382 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 50 | HIS | 0 | 0.004 | 0.007 | 23.880 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 51 | HIS | 0 | 0.034 | 0.015 | 27.619 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 52 | ASP | -1 | -0.744 | -0.884 | 30.115 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 53 | PRO | 0 | -0.094 | -0.054 | 32.423 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 54 | VAL | 0 | -0.035 | 0.004 | 33.112 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 55 | GLY | 0 | 0.022 | 0.017 | 35.807 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 56 | VAL | 0 | -0.026 | -0.004 | 33.794 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 57 | GLY | 0 | -0.017 | -0.005 | 35.857 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 58 | THR | 0 | -0.065 | -0.034 | 37.720 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 59 | PRO | 0 | 0.052 | 0.000 | 37.172 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 60 | GLU | -1 | -0.868 | -0.928 | 36.721 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 61 | TRP | 0 | -0.059 | -0.024 | 29.292 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 62 | GLU | -1 | -0.892 | -0.959 | 32.142 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 63 | LEU | 0 | -0.012 | -0.003 | 26.947 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 64 | ALA | 0 | 0.009 | 0.018 | 31.070 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 65 | ALA | 0 | 0.002 | 0.022 | 31.936 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 66 | PRO | 0 | -0.030 | -0.029 | 31.544 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 67 | LEU | 0 | -0.014 | -0.018 | 26.739 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 68 | HIS | 0 | 0.016 | 0.007 | 28.010 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 69 | ARG | 1 | 0.883 | 0.953 | 23.205 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 70 | ALA | 0 | -0.013 | 0.002 | 22.725 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 71 | GLU | -1 | -0.900 | -0.971 | 23.512 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 72 | GLY | 0 | -0.040 | -0.017 | 20.262 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 73 | GLU | -1 | -0.740 | -0.820 | 18.788 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 74 | PRO | 0 | 0.000 | 0.010 | 16.954 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 75 | LEU | 0 | -0.003 | 0.001 | 20.282 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 76 | VAL | 0 | -0.021 | -0.009 | 19.955 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 77 | ARG | 1 | 0.859 | 0.929 | 23.180 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 78 | LYS | 1 | 0.806 | 0.909 | 25.256 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 79 | ASN | 0 | 0.059 | 0.011 | 27.698 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 80 | TYR | 0 | 0.013 | 0.009 | 28.820 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 81 | ARG | 1 | 0.944 | 0.966 | 28.336 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 82 | ASP | -1 | -0.761 | -0.884 | 23.216 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 83 | SER | 0 | 0.027 | -0.009 | 21.891 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 84 | PHE | 0 | -0.004 | 0.018 | 16.481 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 85 | ALA | 0 | -0.096 | -0.038 | 21.875 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 86 | ASP | -1 | -0.952 | -0.973 | 25.340 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 87 | THR | 0 | -0.018 | -0.027 | 22.427 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 88 | THR | 0 | 0.061 | 0.021 | 20.989 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 89 | LEU | 0 | -0.003 | 0.014 | 17.625 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 90 | ARG | 1 | 0.896 | 0.937 | 12.736 | 0.705 | 0.705 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 91 | GLU | -1 | -0.885 | -0.940 | 14.844 | -0.468 | -0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 92 | THR | 0 | -0.020 | -0.016 | 15.154 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 93 | LEU | 0 | -0.043 | -0.034 | 12.341 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 94 | ASP | -1 | -0.853 | -0.920 | 10.658 | -1.139 | -1.139 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 95 | GLU | -1 | -0.990 | -0.973 | 10.384 | -0.732 | -0.732 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 96 | LEU | 0 | -0.071 | -0.041 | 10.614 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 97 | GLY | 0 | 0.000 | 0.000 | 6.811 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 98 | ALA | 0 | -0.079 | -0.041 | 6.043 | -0.718 | -0.718 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 99 | THR | 0 | 0.046 | 0.016 | 4.364 | -0.511 | -0.391 | -0.001 | -0.027 | -0.091 | 0.000 |
97 | A | 100 | HIS | 0 | -0.043 | 0.002 | 7.587 | 0.482 | 0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 101 | LEU | 0 | 0.005 | 0.007 | 9.903 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 102 | VAL | 0 | 0.005 | 0.003 | 13.607 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 103 | ILE | 0 | 0.004 | -0.001 | 16.060 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 104 | THR | 0 | -0.042 | -0.041 | 19.495 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 105 | GLY | 0 | 0.040 | 0.003 | 22.836 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 106 | ALA | 0 | -0.013 | 0.012 | 25.914 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 107 | GLN | 0 | 0.044 | 0.012 | 28.787 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 108 | SER | 0 | 0.013 | -0.026 | 28.044 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 109 | ASP | -1 | -0.808 | -0.892 | 28.145 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 110 | PHE | 0 | -0.008 | -0.015 | 30.126 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 111 | CYS | 0 | -0.015 | 0.010 | 27.138 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 112 | VAL | 0 | 0.035 | 0.052 | 23.791 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 113 | ARG | 1 | 0.980 | 0.996 | 23.815 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 114 | THR | 0 | -0.081 | -0.063 | 24.323 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 115 | THR | 0 | 0.052 | 0.034 | 20.476 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 116 | MET | 0 | -0.013 | 0.008 | 19.537 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 117 | GLN | 0 | -0.036 | -0.025 | 19.166 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 118 | ARG | 1 | 0.791 | 0.897 | 19.879 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 119 | ALA | 0 | 0.029 | 0.005 | 15.792 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 120 | ALA | 0 | -0.009 | -0.011 | 15.475 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 121 | ALA | 0 | -0.029 | -0.008 | 16.099 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 122 | GLU | -1 | -0.887 | -0.941 | 15.418 | -0.440 | -0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 123 | GLY | 0 | -0.019 | 0.007 | 12.741 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 124 | TYR | 0 | -0.065 | -0.026 | 10.687 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 125 | ASP | -1 | -0.778 | -0.867 | 8.144 | -0.443 | -0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 126 | VAL | 0 | -0.056 | -0.033 | 11.251 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 127 | THR | 0 | -0.006 | -0.040 | 14.021 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 128 | LEU | 0 | -0.050 | -0.004 | 16.446 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 129 | VAL | 0 | 0.046 | 0.009 | 19.926 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 130 | SER | 0 | -0.063 | -0.033 | 21.992 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 131 | ASP | -1 | -0.750 | -0.860 | 25.078 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 132 | ALA | 0 | 0.036 | 0.031 | 24.264 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 133 | HIS | 1 | 0.848 | 0.914 | 25.238 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 134 | THR | 0 | 0.013 | -0.021 | 27.681 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 135 | THR | 0 | -0.048 | -0.039 | 31.229 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 136 | VAL | 0 | 0.047 | 0.038 | 33.812 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 137 | ASP | -1 | -0.841 | -0.920 | 37.591 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 138 | THR | 0 | -0.031 | -0.011 | 38.299 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 139 | GLU | -1 | -0.946 | -0.987 | 41.145 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 140 | TRP | 0 | -0.025 | -0.012 | 41.724 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 141 | GLU | -1 | -0.937 | -0.970 | 42.961 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 142 | GLY | 0 | -0.030 | 0.001 | 46.024 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 143 | VAL | 0 | -0.043 | -0.017 | 43.032 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 144 | ARG | 1 | 0.964 | 0.969 | 43.780 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 145 | ILE | 0 | -0.046 | -0.014 | 36.281 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 146 | SER | 0 | 0.032 | 0.018 | 39.260 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 147 | GLY | 0 | 0.085 | 0.019 | 36.156 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 148 | GLU | -1 | -0.941 | -0.961 | 34.732 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 149 | GLN | 0 | 0.018 | -0.007 | 34.533 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 150 | ILE | 0 | -0.012 | 0.013 | 31.982 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 151 | VAL | 0 | -0.005 | 0.015 | 29.635 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 152 | ALA | 0 | 0.022 | 0.002 | 29.650 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 153 | HIS | 0 | 0.002 | -0.001 | 30.219 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 154 | THR | 0 | -0.034 | -0.031 | 25.996 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 155 | ASN | 0 | 0.040 | 0.023 | 25.567 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 156 | MET | 0 | -0.037 | 0.005 | 25.584 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 157 | TYR | 0 | 0.012 | 0.011 | 23.509 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 158 | PHE | 0 | 0.014 | -0.015 | 17.664 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 159 | SER | 0 | -0.081 | -0.049 | 21.478 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 160 | GLY | 0 | 0.000 | -0.004 | 22.485 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 161 | LEU | 0 | -0.032 | 0.007 | 19.356 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 162 | ARG | 1 | 0.854 | 0.914 | 18.462 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 163 | TYR | 0 | 0.067 | 0.033 | 15.968 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 164 | PRO | 0 | -0.041 | -0.017 | 15.776 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 165 | GLY | 0 | -0.008 | -0.010 | 12.290 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 166 | GLN | 0 | -0.043 | -0.009 | 10.538 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 167 | GLU | -1 | -0.955 | -0.979 | 11.133 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 168 | PHE | 0 | -0.040 | -0.033 | 12.911 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 169 | VAL | 0 | 0.008 | 0.008 | 14.848 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 170 | ILE | 0 | -0.030 | -0.002 | 17.428 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 171 | ALA | 0 | -0.002 | -0.016 | 19.217 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 172 | THR | 0 | -0.026 | -0.006 | 21.230 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 173 | HIS | 0 | 0.031 | -0.029 | 21.496 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 174 | ASP | -1 | -0.873 | -0.912 | 21.579 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 175 | HIS | 1 | 0.830 | 0.905 | 20.916 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 176 | VAL | 0 | 0.010 | 0.033 | 15.966 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 177 | ALA | 0 | 0.015 | 0.010 | 13.145 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 178 | LEU | 0 | 0.003 | 0.008 | 11.786 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |