![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: G6MZ1
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 | 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 | 175 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1790611.682868 |
---|---|
FMO2-HF: Nuclear repulsion | 1723938.6767 |
FMO2-HF: Total energy | -66673.006168 |
FMO2-MP2: Total energy | -66869.005371 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F031622/ligand_interaction/ligand_F031622.png)
Ligand Interaction
![ligand interaction](./Kdata/F031622/ligand_interaction/ligand_interaction_F031622.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. |
-1.43 | -0.012000000000001 | -0.012 | -0.549 | -0.858 | 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 | 0.899 | 0.956 | 3.871 | 0.574 | 1.886 | -0.011 | -0.522 | -0.779 | 0.002 |
4 | A | 7 | THR | 0 | 0.025 | 0.008 | 6.349 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 8 | VAL | 0 | 0.023 | 0.015 | 9.765 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 9 | VAL | 0 | -0.004 | 0.004 | 12.906 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 10 | LEU | 0 | -0.027 | -0.010 | 16.532 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 11 | ALA | 0 | 0.016 | -0.004 | 18.804 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 12 | ILE | 0 | -0.013 | -0.020 | 21.818 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 13 | ASP | -1 | -0.700 | -0.846 | 24.816 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 14 | LEU | 0 | -0.016 | 0.018 | 25.616 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 15 | GLN | 0 | -0.016 | -0.012 | 29.289 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 16 | ALA | 0 | 0.028 | 0.001 | 32.295 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 17 | GLY | 0 | -0.004 | -0.003 | 35.805 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 18 | VAL | 0 | -0.118 | -0.048 | 32.090 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 19 | THR | 0 | -0.024 | -0.043 | 32.107 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 20 | PRO | 0 | -0.011 | 0.004 | 34.881 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 21 | GLY | 0 | -0.020 | -0.001 | 38.705 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 22 | CYS | 0 | -0.101 | -0.035 | 34.704 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 23 | PHE | 0 | 0.013 | -0.003 | 34.384 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 24 | ASP | -1 | -0.768 | -0.871 | 33.638 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 25 | GLU | -1 | -0.784 | -0.855 | 34.184 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 26 | GLU | -1 | -0.908 | -0.955 | 33.610 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 27 | GLY | 0 | 0.013 | 0.007 | 33.368 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 28 | VAL | 0 | -0.044 | -0.036 | 28.890 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 29 | LEU | 0 | 0.012 | 0.008 | 28.848 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 30 | SER | 0 | -0.032 | -0.005 | 29.294 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 31 | ARG | 1 | 0.730 | 0.843 | 26.904 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 32 | ALA | 0 | 0.026 | 0.009 | 24.813 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 33 | ALA | 0 | 0.007 | 0.005 | 24.484 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 34 | ALA | 0 | -0.006 | -0.002 | 25.066 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 35 | LEU | 0 | -0.049 | -0.023 | 18.997 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 36 | VAL | 0 | 0.021 | 0.016 | 20.344 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 37 | GLU | -1 | -0.836 | -0.911 | 20.890 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 38 | ARG | 1 | 0.774 | 0.871 | 18.019 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 39 | ALA | 0 | -0.032 | -0.008 | 16.634 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 40 | ARG | 1 | 0.745 | 0.821 | 16.687 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 41 | ALA | 0 | -0.036 | -0.019 | 18.558 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 42 | GLY | 0 | -0.024 | -0.003 | 15.527 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 43 | GLY | 0 | -0.044 | -0.016 | 13.655 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 44 | VAL | 0 | -0.080 | -0.031 | 11.809 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 45 | PRO | 0 | -0.014 | -0.007 | 11.777 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 46 | VAL | 0 | 0.033 | 0.017 | 14.736 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 47 | VAL | 0 | -0.017 | -0.007 | 16.105 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 48 | TRP | 0 | 0.007 | -0.017 | 18.991 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 49 | VAL | 0 | -0.029 | -0.022 | 21.867 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 50 | HIS | 0 | 0.000 | 0.009 | 24.414 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 51 | HIS | 0 | 0.008 | 0.001 | 28.175 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 52 | ASP | -1 | -0.716 | -0.839 | 30.485 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 53 | PRO | 0 | -0.078 | -0.049 | 32.767 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 54 | VAL | 0 | -0.033 | 0.007 | 33.635 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 55 | GLY | 0 | 0.016 | 0.017 | 36.264 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 56 | VAL | 0 | -0.036 | -0.002 | 33.820 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 57 | GLY | 0 | -0.009 | 0.000 | 36.085 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 58 | THR | 0 | -0.066 | -0.042 | 37.914 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 59 | PRO | 0 | 0.007 | -0.012 | 37.433 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 60 | GLU | -1 | -0.851 | -0.932 | 37.022 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 61 | TRP | 0 | -0.059 | -0.029 | 30.192 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 62 | GLU | -1 | -0.833 | -0.932 | 32.220 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 63 | LEU | 0 | -0.027 | -0.003 | 27.447 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 64 | ALA | 0 | -0.008 | 0.003 | 31.542 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 65 | ALA | 0 | 0.013 | 0.014 | 32.058 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 66 | PRO | 0 | -0.010 | -0.015 | 31.295 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 67 | LEU | 0 | -0.027 | -0.007 | 26.746 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 68 | HIS | 0 | -0.018 | -0.013 | 28.329 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 69 | ARG | 1 | 0.890 | 0.956 | 23.699 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 70 | ALA | 0 | -0.029 | -0.011 | 23.178 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 71 | GLU | -1 | -0.889 | -0.957 | 24.041 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 72 | GLY | 0 | -0.044 | -0.023 | 20.759 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 73 | GLU | -1 | -0.737 | -0.820 | 19.458 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 74 | PRO | 0 | 0.001 | 0.003 | 17.253 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 75 | LEU | 0 | -0.014 | -0.005 | 20.576 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 76 | VAL | 0 | -0.014 | 0.006 | 20.179 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 77 | ARG | 1 | 0.840 | 0.890 | 23.419 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 78 | LYS | 1 | 0.793 | 0.892 | 25.484 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 79 | ASN | 0 | 0.061 | 0.019 | 28.043 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 80 | TYR | 0 | -0.031 | -0.010 | 28.839 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 81 | ARG | 1 | 0.941 | 0.967 | 28.874 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 82 | ASP | -1 | -0.777 | -0.878 | 23.401 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 83 | SER | 0 | 0.029 | -0.010 | 21.964 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 84 | PHE | 0 | 0.014 | 0.019 | 16.295 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 85 | ALA | 0 | -0.069 | -0.031 | 21.889 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 86 | ASP | -1 | -0.923 | -0.968 | 25.454 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 87 | THR | 0 | -0.024 | -0.022 | 22.366 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 88 | THR | 0 | 0.062 | 0.034 | 21.037 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 89 | LEU | 0 | -0.018 | 0.011 | 17.710 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 90 | ARG | 1 | 0.776 | 0.838 | 12.046 | 0.538 | 0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 91 | GLU | -1 | -0.883 | -0.946 | 14.868 | -0.375 | -0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 92 | THR | 0 | -0.018 | -0.023 | 15.135 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 93 | LEU | 0 | -0.023 | -0.019 | 12.610 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 94 | ASP | -1 | -0.786 | -0.864 | 10.544 | -0.896 | -0.896 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 95 | GLU | -1 | -0.941 | -0.955 | 10.430 | -0.661 | -0.661 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 96 | LEU | 0 | -0.071 | -0.033 | 11.159 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 97 | GLY | 0 | -0.011 | 0.002 | 7.120 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 98 | ALA | 0 | -0.066 | -0.030 | 6.183 | -0.600 | -0.600 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 99 | THR | 0 | 0.010 | -0.010 | 4.533 | -0.396 | -0.290 | -0.001 | -0.027 | -0.079 | 0.000 |
97 | A | 100 | HIS | 0 | -0.036 | -0.006 | 7.898 | 0.421 | 0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 101 | LEU | 0 | 0.011 | 0.012 | 10.188 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 102 | VAL | 0 | 0.007 | 0.004 | 13.805 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 103 | ILE | 0 | -0.016 | -0.006 | 16.113 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 104 | THR | 0 | -0.027 | -0.033 | 19.528 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 105 | GLY | 0 | 0.036 | -0.001 | 22.875 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 106 | ALA | 0 | 0.013 | 0.019 | 25.993 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 107 | GLN | 0 | 0.048 | 0.011 | 28.756 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 108 | SER | 0 | -0.008 | -0.024 | 28.431 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 109 | ASP | -1 | -0.786 | -0.885 | 28.326 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 110 | PHE | 0 | -0.042 | -0.028 | 30.656 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 111 | CYS | 0 | -0.001 | 0.006 | 27.506 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 112 | VAL | 0 | 0.024 | 0.047 | 23.977 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 113 | ARG | 1 | 0.939 | 0.971 | 24.024 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 114 | THR | 0 | -0.065 | -0.050 | 24.568 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 115 | THR | 0 | 0.047 | 0.031 | 20.701 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 116 | MET | 0 | -0.018 | 0.007 | 19.852 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 117 | GLN | 0 | -0.024 | -0.011 | 19.659 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 118 | ARG | 1 | 0.763 | 0.864 | 20.151 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 119 | ALA | 0 | 0.028 | 0.003 | 16.306 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 120 | ALA | 0 | -0.003 | -0.001 | 15.629 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 121 | ALA | 0 | -0.035 | -0.010 | 16.325 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 122 | GLU | -1 | -0.836 | -0.891 | 15.615 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 123 | GLY | 0 | -0.011 | 0.006 | 12.904 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 124 | TYR | 0 | -0.060 | -0.021 | 10.530 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 125 | ASP | -1 | -0.780 | -0.872 | 8.127 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 126 | VAL | 0 | -0.040 | -0.030 | 11.437 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 127 | THR | 0 | -0.009 | -0.027 | 14.226 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 128 | LEU | 0 | -0.035 | 0.001 | 16.794 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 129 | VAL | 0 | 0.043 | 0.012 | 19.777 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 130 | SER | 0 | -0.066 | -0.053 | 21.917 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 131 | ASP | -1 | -0.738 | -0.849 | 25.039 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 132 | ALA | 0 | 0.036 | 0.025 | 24.237 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 133 | HIS | 1 | 0.829 | 0.910 | 25.182 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 134 | THR | 0 | -0.011 | -0.025 | 27.533 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 135 | THR | 0 | -0.016 | -0.032 | 31.209 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 136 | VAL | 0 | 0.050 | 0.040 | 34.024 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 137 | ASP | -1 | -0.843 | -0.922 | 37.858 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 138 | THR | 0 | -0.037 | -0.015 | 38.628 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 139 | GLU | -1 | -0.858 | -0.927 | 41.605 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 140 | TRP | 0 | -0.048 | -0.023 | 41.968 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 141 | GLU | -1 | -0.923 | -0.962 | 43.426 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 142 | GLY | 0 | -0.004 | 0.011 | 46.375 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 143 | VAL | 0 | -0.068 | -0.032 | 43.612 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 144 | ARG | 1 | 0.884 | 0.917 | 44.132 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 145 | ILE | 0 | -0.054 | -0.020 | 36.948 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 146 | SER | 0 | 0.083 | 0.038 | 39.710 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 147 | GLY | 0 | 0.044 | 0.006 | 36.213 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 148 | GLU | -1 | -0.956 | -0.969 | 34.752 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 149 | GLN | 0 | 0.029 | 0.010 | 34.755 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 150 | ILE | 0 | 0.006 | 0.017 | 32.249 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 151 | VAL | 0 | -0.012 | 0.014 | 29.846 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 152 | ALA | 0 | 0.034 | 0.009 | 29.867 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 153 | HIS | 0 | 0.010 | -0.002 | 30.427 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 154 | THR | 0 | -0.047 | -0.050 | 26.173 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 155 | ASN | 0 | 0.048 | 0.017 | 25.842 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 156 | MET | 0 | -0.036 | 0.007 | 25.925 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 157 | TYR | 0 | 0.016 | 0.010 | 24.506 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 158 | PHE | 0 | 0.025 | -0.011 | 18.124 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 159 | SER | 0 | -0.062 | -0.041 | 21.910 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 160 | GLY | 0 | -0.006 | 0.003 | 23.068 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 161 | LEU | 0 | -0.034 | 0.006 | 19.638 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 162 | ARG | 1 | 0.825 | 0.895 | 18.455 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 163 | TYR | 0 | 0.063 | 0.034 | 16.111 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 164 | PRO | 0 | -0.056 | -0.031 | 15.973 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 165 | GLY | 0 | 0.010 | 0.002 | 12.566 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 166 | GLN | 0 | -0.066 | -0.031 | 10.662 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 167 | GLU | -1 | -0.882 | -0.916 | 11.325 | 0.683 | 0.683 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 168 | PHE | 0 | -0.005 | -0.014 | 12.992 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 169 | VAL | 0 | 0.001 | 0.006 | 15.149 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 170 | ILE | 0 | -0.034 | -0.009 | 17.946 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 171 | ALA | 0 | 0.016 | 0.007 | 19.464 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 172 | THR | 0 | -0.012 | -0.010 | 21.472 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 173 | HIS | 0 | 0.015 | -0.027 | 21.642 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 174 | ASP | -1 | -0.833 | -0.885 | 21.798 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 175 | HIS | 1 | 0.793 | 0.888 | 20.604 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 176 | VAL | 0 | 0.031 | 0.037 | 15.947 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 177 | ALA | 0 | 0.009 | 0.009 | 12.845 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 178 | LEU | 0 | 0.016 | 0.010 | 12.033 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |