![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 6G6RZ
Calculation Name: 3HD5-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3HD5
Chain ID: A
UniProt ID: Q7W2Q0
Base Structure: X-ray
Registration Date: 2023-09-26
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 | 182 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1800429.457512 |
---|---|
FMO2-HF: Nuclear repulsion | 1729658.119696 |
FMO2-HF: Total energy | -70771.337816 |
FMO2-MP2: Total energy | -70976.863254 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F039679/ligand_interaction/ligand_F039679.png)
Ligand Interaction
![ligand interaction](./Kdata/F039679/ligand_interaction/ligand_interaction_F039679.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:28:GLN)
Summations of interaction energy for
fragment #1(A:28:GLN)
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. |
-5.06 | -0.051 | 0.227 | -2.28 | -2.956 | 0.002 |
Interaction energy analysis for fragmet #1(A:28:GLN)
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 | 30 | ALA | 0 | 0.006 | 0.016 | 3.027 | -4.566 | -1.433 | 0.131 | -1.542 | -1.723 | 0.006 |
4 | A | 31 | GLN | 0 | 0.021 | 0.002 | 4.719 | 1.313 | 1.444 | -0.001 | -0.010 | -0.120 | 0.000 |
5 | A | 32 | GLN | 0 | 0.001 | 0.011 | 5.508 | 0.293 | 0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 33 | TYR | 0 | -0.094 | -0.037 | 8.302 | -0.552 | -0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 34 | VAL | 0 | 0.027 | 0.029 | 12.034 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 35 | ASN | 0 | 0.002 | -0.018 | 14.955 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 36 | ILE | 0 | -0.004 | 0.018 | 18.360 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 37 | ASN | 0 | -0.068 | -0.030 | 21.676 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 38 | PRO | 0 | 0.021 | 0.001 | 24.660 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 39 | PRO | 0 | 0.005 | 0.007 | 24.466 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 40 | MET | 0 | -0.027 | -0.006 | 24.839 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 41 | PRO | 0 | -0.029 | -0.012 | 27.275 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 42 | SER | 0 | -0.009 | -0.010 | 28.797 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 43 | ASP | -1 | -0.841 | -0.907 | 29.922 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 44 | THR | 0 | -0.048 | -0.035 | 31.181 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 45 | PRO | 0 | -0.010 | -0.009 | 32.277 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 46 | GLY | 0 | -0.013 | -0.014 | 33.295 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 47 | LYS | 1 | 0.854 | 0.927 | 29.311 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 48 | ILE | 0 | -0.005 | 0.007 | 23.318 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 49 | GLU | -1 | -0.700 | -0.838 | 25.622 | 0.322 | 0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 50 | VAL | 0 | -0.018 | -0.006 | 20.493 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 51 | LEU | 0 | -0.031 | -0.016 | 22.367 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 52 | GLU | -1 | -0.788 | -0.900 | 21.367 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 53 | PHE | 0 | 0.010 | -0.002 | 21.420 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 54 | PHE | 0 | 0.034 | -0.009 | 21.685 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 55 | ALA | 0 | 0.058 | 0.006 | 23.953 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 56 | TYR | 0 | 0.010 | -0.021 | 25.917 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 57 | THR | 0 | 0.005 | -0.003 | 28.240 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 58 | CYS | 0 | -0.030 | 0.009 | 21.581 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 59 | PRO | 0 | 0.022 | 0.000 | 22.431 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 60 | HIS | 0 | 0.054 | 0.017 | 18.095 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 61 | CYS | 0 | -0.051 | -0.001 | 19.793 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 62 | ALA | 0 | 0.018 | 0.010 | 22.069 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 63 | ALA | 0 | -0.042 | -0.017 | 19.919 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 64 | ILE | 0 | -0.004 | 0.006 | 16.061 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 65 | GLU | -1 | -0.745 | -0.851 | 20.132 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 66 | PRO | 0 | 0.017 | 0.005 | 23.392 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 67 | MET | 0 | -0.017 | -0.010 | 17.012 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 68 | VAL | 0 | -0.007 | -0.006 | 19.498 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 69 | GLU | -1 | -0.917 | -0.964 | 21.761 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 70 | ASP | -1 | -0.879 | -0.938 | 23.180 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 71 | TRP | 0 | -0.005 | -0.001 | 18.818 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 72 | ALA | 0 | -0.004 | -0.008 | 22.158 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 73 | LYS | 1 | 0.756 | 0.874 | 25.155 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 74 | THR | 0 | -0.070 | -0.037 | 23.388 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 75 | ALA | 0 | 0.013 | 0.035 | 23.250 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 76 | PRO | 0 | 0.010 | -0.006 | 22.267 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 77 | GLN | 0 | 0.018 | 0.014 | 25.219 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 78 | ASP | -1 | -0.915 | -0.955 | 25.803 | 0.409 | 0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 79 | VAL | 0 | -0.025 | -0.010 | 22.937 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 80 | VAL | 0 | -0.022 | -0.009 | 26.184 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 81 | LEU | 0 | 0.009 | 0.008 | 22.907 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 82 | LYS | 1 | 0.783 | 0.891 | 25.941 | -0.330 | -0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 83 | GLN | 0 | -0.031 | -0.027 | 25.088 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 84 | VAL | 0 | -0.026 | -0.012 | 26.012 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 85 | PRO | 0 | -0.020 | 0.021 | 26.406 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 86 | ILE | 0 | 0.011 | 0.009 | 24.422 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 87 | ALA | 0 | -0.017 | -0.039 | 27.803 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 88 | PHE | 0 | 0.044 | 0.022 | 22.619 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 89 | ASN | 0 | 0.012 | -0.002 | 28.501 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 90 | ALA | 0 | 0.054 | 0.015 | 32.131 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 91 | GLY | 0 | 0.007 | 0.007 | 34.814 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 92 | MET | 0 | -0.046 | 0.004 | 26.645 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 93 | LYS | 1 | 0.949 | 0.981 | 32.383 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 94 | PRO | 0 | -0.020 | -0.012 | 34.682 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 95 | LEU | 0 | 0.007 | 0.005 | 31.311 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 96 | GLN | 0 | -0.007 | -0.027 | 30.740 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 97 | GLN | 0 | 0.003 | -0.001 | 33.144 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 98 | LEU | 0 | 0.017 | 0.020 | 34.469 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 99 | TYR | 0 | -0.002 | 0.011 | 29.906 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 100 | TYR | 0 | 0.020 | -0.009 | 30.887 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 101 | THR | 0 | -0.005 | -0.018 | 36.212 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 102 | LEU | 0 | -0.026 | -0.019 | 35.107 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 103 | GLN | 0 | -0.014 | 0.000 | 33.233 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 104 | ALA | 0 | 0.005 | 0.006 | 37.561 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 105 | LEU | 0 | -0.117 | -0.061 | 40.788 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 106 | GLU | -1 | -0.946 | -0.961 | 40.483 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 107 | ARG | 1 | 0.777 | 0.864 | 39.681 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 108 | PRO | 0 | 0.072 | 0.038 | 34.786 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 109 | ASP | -1 | -0.773 | -0.876 | 34.370 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 110 | LEU | 0 | -0.046 | -0.019 | 35.358 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 111 | HIS | 0 | 0.028 | 0.030 | 27.834 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 112 | PRO | 0 | 0.067 | 0.032 | 29.485 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 113 | LYS | 1 | 0.854 | 0.916 | 30.626 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 114 | VAL | 0 | 0.002 | 0.014 | 32.019 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 115 | PHE | 0 | 0.004 | 0.011 | 25.962 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 116 | THR | 0 | 0.026 | 0.010 | 29.782 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 117 | ALA | 0 | 0.015 | 0.013 | 31.615 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 118 | ILE | 0 | -0.022 | -0.010 | 30.204 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 119 | HIS | 0 | -0.063 | -0.047 | 26.947 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 120 | THR | 0 | -0.018 | -0.006 | 29.879 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 121 | GLU | -1 | -0.838 | -0.918 | 31.941 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 122 | ARG | 1 | 0.834 | 0.933 | 28.853 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 123 | LYS | 1 | 0.850 | 0.924 | 34.756 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 124 | ARG | 1 | 0.959 | 0.975 | 35.566 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 125 | LEU | 0 | -0.003 | 0.006 | 35.276 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 126 | PHE | 0 | 0.001 | -0.027 | 32.511 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 127 | ASP | -1 | -0.796 | -0.892 | 36.333 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 128 | LYS | 1 | 0.821 | 0.908 | 39.817 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 129 | LYS | 1 | 0.825 | 0.908 | 42.151 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 130 | ALA | 0 | -0.002 | -0.006 | 40.251 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 131 | MET | 0 | -0.053 | -0.013 | 35.975 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 132 | GLY | 0 | 0.085 | 0.047 | 40.404 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 133 | GLU | -1 | -0.820 | -0.907 | 43.963 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 134 | TRP | 0 | -0.031 | -0.002 | 36.125 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 135 | ALA | 0 | 0.043 | 0.030 | 41.815 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 136 | ALA | 0 | 0.014 | 0.008 | 42.623 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 137 | SER | 0 | -0.109 | -0.077 | 42.555 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 138 | GLN | 0 | -0.016 | 0.001 | 39.510 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 139 | GLY | 0 | 0.010 | 0.022 | 42.804 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 140 | VAL | 0 | -0.042 | -0.026 | 42.498 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 141 | ASP | -1 | -0.811 | -0.911 | 45.915 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 142 | ARG | 1 | 0.819 | 0.902 | 46.758 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 143 | ALA | 0 | 0.025 | 0.018 | 48.438 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 144 | LYS | 1 | 0.948 | 0.964 | 45.863 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 145 | PHE | 0 | 0.014 | 0.003 | 40.470 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 146 | ASP | -1 | -0.822 | -0.925 | 44.797 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 147 | SER | 0 | -0.044 | -0.001 | 46.694 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 148 | VAL | 0 | 0.012 | -0.003 | 42.219 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 149 | PHE | 0 | 0.023 | 0.019 | 38.852 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 150 | ASP | -1 | -0.847 | -0.912 | 42.039 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 151 | SER | 0 | -0.037 | -0.018 | 43.211 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 152 | PHE | 0 | 0.049 | 0.006 | 43.114 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 153 | SER | 0 | -0.019 | 0.003 | 40.848 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 154 | VAL | 0 | 0.050 | 0.032 | 38.264 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 155 | GLN | 0 | -0.051 | -0.032 | 38.267 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 156 | THR | 0 | 0.002 | -0.011 | 38.567 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 157 | GLN | 0 | -0.007 | 0.003 | 35.695 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 158 | VAL | 0 | 0.035 | 0.021 | 34.064 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 159 | GLN | 0 | -0.015 | 0.006 | 33.778 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 160 | ARG | 1 | 0.842 | 0.896 | 32.139 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 161 | ALA | 0 | 0.027 | 0.003 | 30.251 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 162 | SER | 0 | 0.015 | -0.013 | 29.145 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 163 | GLN | 0 | -0.002 | 0.012 | 29.637 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 164 | LEU | 0 | -0.024 | -0.018 | 27.442 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 165 | ALA | 0 | 0.016 | 0.003 | 25.179 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 166 | GLU | -1 | -0.937 | -0.966 | 25.017 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 167 | ALA | 0 | -0.055 | -0.020 | 26.255 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 168 | ALA | 0 | -0.026 | -0.025 | 22.037 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 169 | HIS | 0 | -0.037 | -0.017 | 21.374 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 170 | ILE | 0 | -0.053 | -0.018 | 20.298 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 171 | ASP | -1 | -0.878 | -0.939 | 17.836 | 0.383 | 0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 172 | GLY | 0 | -0.012 | -0.008 | 18.863 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 173 | THR | 0 | -0.068 | -0.017 | 19.613 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 174 | PRO | 0 | 0.004 | -0.018 | 17.042 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 175 | ALA | 0 | -0.005 | -0.013 | 17.009 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 176 | PHE | 0 | -0.001 | 0.002 | 16.054 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 177 | ALA | 0 | 0.032 | 0.032 | 17.720 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 178 | VAL | 0 | -0.016 | -0.021 | 17.267 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 179 | GLY | 0 | 0.025 | 0.001 | 20.227 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 180 | GLY | 0 | -0.008 | 0.005 | 22.997 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 181 | ARG | 1 | 0.911 | 0.956 | 20.950 | -0.700 | -0.700 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 182 | TYR | 0 | 0.014 | 0.012 | 16.459 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 183 | MET | 0 | 0.027 | 0.025 | 16.879 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 184 | THR | 0 | 0.030 | -0.011 | 11.454 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 185 | SER | 0 | 0.075 | 0.029 | 12.527 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 186 | PRO | 0 | 0.047 | 0.024 | 11.387 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 187 | VAL | 0 | 0.020 | 0.009 | 9.678 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 188 | LEU | 0 | -0.001 | 0.014 | 8.892 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 189 | ALA | 0 | -0.009 | -0.004 | 7.232 | 0.719 | 0.719 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 190 | GLY | 0 | 0.027 | 0.016 | 4.910 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 191 | ASN | 0 | -0.057 | -0.042 | 5.954 | -0.712 | -0.712 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 192 | ASP | -1 | -0.853 | -0.926 | 9.160 | -0.557 | -0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 193 | TYR | 0 | -0.025 | -0.020 | 3.141 | -1.773 | -0.028 | 0.097 | -0.728 | -1.113 | -0.004 |
167 | A | 194 | ALA | 0 | -0.035 | -0.018 | 7.725 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 195 | GLY | 0 | -0.004 | 0.002 | 10.731 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 196 | ALA | 0 | 0.038 | 0.014 | 12.977 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 197 | LEU | 0 | 0.008 | 0.003 | 7.108 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 198 | LYS | 1 | 0.937 | 0.979 | 10.582 | 0.886 | 0.886 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 199 | VAL | 0 | -0.004 | -0.005 | 11.555 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 200 | VAL | 0 | 0.003 | 0.004 | 12.852 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 201 | ASP | -1 | -0.880 | -0.939 | 9.654 | -2.364 | -2.364 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 202 | GLN | 0 | -0.059 | -0.045 | 13.188 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 203 | LEU | 0 | 0.010 | 0.012 | 16.394 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 204 | ILE | 0 | 0.007 | 0.027 | 13.507 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 205 | VAL | 0 | -0.053 | -0.019 | 15.965 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 206 | GLN | 0 | 0.043 | 0.021 | 18.456 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 207 | SER | 0 | -0.093 | -0.069 | 20.004 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 208 | ARG | 1 | 0.861 | 0.941 | 16.978 | 0.972 | 0.972 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 209 | GLU | -1 | -1.014 | -1.004 | 22.593 | -0.534 | -0.534 | 0.000 | 0.000 | 0.000 | 0.000 |