FMODB ID: QV6JY
Calculation Name: 3TOW-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3TOW
Chain ID: A
UniProt ID: Q9H7P6
Base Structure: X-ray
Registration Date: 2023-09-23
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 | 152 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1457228.50064 |
---|---|
FMO2-HF: Nuclear repulsion | 1396199.163917 |
FMO2-HF: Total energy | -61029.336723 |
FMO2-MP2: Total energy | -61204.751967 |
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:47:MET)
Summations of interaction energy for
fragment #1(A:47:MET)
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. |
-5.831 | 1.684 | 7.403 | -4.729 | -10.19 | -0.016 |
Interaction energy analysis for fragmet #1(A:47:MET)
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 | 49 | PRO | 0 | -0.011 | -0.015 | 3.599 | -1.181 | 0.957 | 0.003 | -1.096 | -1.045 | 0.004 |
4 | A | 50 | ILE | 0 | -0.031 | -0.004 | 5.423 | 0.357 | 0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 51 | THR | 0 | -0.034 | -0.048 | 7.426 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 52 | GLY | 0 | 0.009 | 0.013 | 10.736 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 53 | VAL | 0 | -0.027 | -0.028 | 11.307 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 54 | GLY | 0 | 0.014 | 0.012 | 13.633 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 55 | VAL | 0 | -0.040 | -0.020 | 16.193 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 56 | VAL | 0 | 0.015 | 0.011 | 18.089 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 57 | ALA | 0 | 0.015 | 0.009 | 20.667 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 58 | SER | 0 | -0.023 | -0.006 | 22.702 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 59 | ARG | 1 | 0.888 | 0.914 | 17.743 | -0.473 | -0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 60 | ASN | 0 | -0.020 | -0.001 | 18.240 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 61 | ARG | 1 | 0.918 | 0.949 | 20.512 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 62 | ALA | 0 | 0.036 | 0.037 | 16.161 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 63 | PRO | 0 | 0.001 | 0.003 | 16.448 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 64 | THR | 0 | 0.022 | -0.005 | 16.246 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 65 | GLY | 0 | 0.047 | 0.030 | 13.451 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 66 | TYR | 0 | -0.035 | -0.002 | 11.585 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 67 | ASP | -1 | -0.858 | -0.908 | 7.555 | 1.577 | 1.577 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 68 | VAL | 0 | -0.009 | -0.038 | 10.914 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 69 | VAL | 0 | -0.038 | 0.000 | 9.698 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 70 | ALA | 0 | -0.013 | -0.028 | 12.141 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 71 | GLN | 0 | -0.059 | -0.046 | 13.827 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 72 | THR | 0 | -0.026 | -0.038 | 12.373 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 73 | ALA | 0 | -0.026 | -0.017 | 8.648 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 74 | ASP | -1 | -0.848 | -0.893 | 10.459 | 0.692 | 0.692 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 75 | GLY | 0 | 0.028 | 0.023 | 13.898 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 76 | VAL | 0 | -0.022 | 0.004 | 15.798 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 77 | ASP | -1 | -0.763 | -0.846 | 16.628 | 0.512 | 0.512 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 78 | ALA | 0 | 0.011 | -0.002 | 15.063 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 79 | ASP | -1 | -0.760 | -0.863 | 17.020 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 80 | LEU | 0 | 0.011 | 0.008 | 15.757 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 81 | TRP | 0 | -0.035 | -0.023 | 20.083 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 82 | LYS | 1 | 0.900 | 0.960 | 23.880 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 83 | ASP | -1 | -0.775 | -0.883 | 26.196 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 84 | GLY | 0 | -0.038 | -0.045 | 29.398 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 85 | LEU | 0 | 0.027 | 0.021 | 32.833 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 86 | PHE | 0 | 0.018 | 0.001 | 36.415 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 87 | LYS | 1 | 0.869 | 0.935 | 33.960 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 88 | SER | 0 | 0.044 | 0.024 | 34.203 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 89 | LYS | 1 | 0.787 | 0.888 | 25.031 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 90 | VAL | 0 | -0.021 | 0.001 | 26.736 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 91 | THR | 0 | -0.015 | -0.015 | 23.254 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 92 | ARG | 1 | 0.793 | 0.878 | 20.981 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 93 | TYR | 0 | -0.004 | -0.018 | 16.775 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 94 | LEU | 0 | 0.011 | 0.011 | 11.635 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 95 | CYS | 0 | -0.054 | -0.012 | 12.790 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 96 | PHE | 0 | 0.026 | -0.004 | 6.298 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 97 | THR | 0 | 0.016 | 0.000 | 9.191 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 98 | ARG | 1 | 0.888 | 0.940 | 2.671 | -4.449 | -3.836 | 2.613 | -0.846 | -2.379 | -0.002 |
53 | A | 99 | SER | 0 | -0.008 | 0.005 | 7.366 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 100 | PHE | 0 | -0.018 | -0.001 | 8.057 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 101 | SER | 0 | 0.002 | 0.011 | 12.540 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 102 | LYS | 1 | 0.969 | 0.967 | 10.852 | 1.056 | 1.056 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 103 | GLU | -1 | -0.856 | -0.912 | 15.896 | -0.327 | -0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 104 | ASN | 0 | -0.022 | -0.029 | 18.675 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 105 | SER | 0 | -0.011 | -0.003 | 15.224 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 106 | HIS | 0 | 0.024 | 0.025 | 16.380 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 107 | LEU | 0 | -0.039 | -0.013 | 18.898 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 108 | GLY | 0 | 0.001 | 0.011 | 15.309 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 109 | ASN | 0 | -0.060 | -0.035 | 15.071 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 110 | VAL | 0 | 0.002 | -0.001 | 10.515 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 111 | LEU | 0 | 0.003 | 0.008 | 9.484 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 112 | VAL | 0 | 0.005 | -0.011 | 10.735 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 113 | ASP | -1 | -0.755 | -0.864 | 12.899 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 114 | MET | 0 | -0.038 | -0.003 | 12.077 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 115 | LYS | 1 | 0.843 | 0.905 | 15.330 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 116 | LEU | 0 | 0.028 | 0.032 | 18.542 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 117 | ILE | 0 | 0.023 | 0.018 | 20.590 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 118 | ASP | -1 | -0.795 | -0.892 | 24.250 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 119 | ILE | 0 | -0.035 | -0.033 | 27.349 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 120 | LYS | 1 | 0.801 | 0.867 | 29.132 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 121 | ASP | -1 | -0.781 | -0.850 | 27.791 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 122 | THR | 0 | 0.006 | -0.004 | 29.185 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 123 | LEU | 0 | 0.002 | 0.004 | 23.577 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 124 | PRO | 0 | 0.006 | 0.012 | 22.655 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 125 | VAL | 0 | 0.059 | 0.017 | 24.541 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 126 | GLY | 0 | 0.014 | 0.002 | 22.935 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 127 | PHE | 0 | -0.027 | -0.003 | 18.237 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 128 | ILE | 0 | 0.050 | 0.023 | 18.514 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 129 | PRO | 0 | 0.001 | -0.014 | 20.410 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 130 | ILE | 0 | 0.008 | 0.001 | 16.512 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 131 | GLN | 0 | -0.077 | -0.050 | 21.142 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 132 | GLU | -1 | -0.885 | -0.935 | 23.690 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 133 | THR | 0 | -0.057 | -0.038 | 22.403 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 134 | VAL | 0 | 0.009 | -0.007 | 18.394 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 135 | ASP | -1 | -0.775 | -0.879 | 21.795 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 136 | THR | 0 | -0.060 | -0.040 | 23.533 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 137 | GLN | 0 | -0.018 | 0.008 | 25.118 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 138 | GLU | -1 | -0.890 | -0.930 | 27.241 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 139 | VAL | 0 | -0.011 | 0.001 | 26.710 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 140 | ALA | 0 | 0.004 | 0.014 | 22.634 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 141 | PHE | 0 | 0.017 | -0.011 | 19.267 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 142 | ARG | 1 | 0.984 | 0.995 | 25.193 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 143 | LYS | 1 | 0.930 | 0.968 | 26.782 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 144 | LYS | 1 | 0.836 | 0.908 | 23.421 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 145 | ARG | 1 | 0.927 | 0.958 | 23.378 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 146 | LEU | 0 | 0.025 | 0.028 | 15.540 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 147 | CYS | 0 | -0.061 | -0.016 | 19.260 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 148 | ILE | 0 | 0.024 | 0.008 | 15.016 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 149 | LYS | 1 | 0.876 | 0.949 | 15.941 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 150 | PHE | 0 | 0.024 | 0.006 | 12.398 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 151 | ILE | 0 | -0.022 | 0.004 | 15.682 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 152 | PRO | 0 | 0.067 | 0.027 | 15.786 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 153 | ARG | 1 | 0.868 | 0.919 | 10.929 | 1.423 | 1.423 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 154 | ASP | -1 | -0.789 | -0.893 | 14.631 | -0.991 | -0.991 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 155 | SER | 0 | -0.075 | -0.040 | 17.237 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 156 | THR | 0 | -0.004 | -0.014 | 13.580 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 157 | GLU | -1 | -0.869 | -0.923 | 13.387 | -0.874 | -0.874 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 158 | ALA | 0 | -0.043 | -0.016 | 9.941 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 159 | ALA | 0 | 0.027 | 0.018 | 8.603 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 160 | ILE | 0 | -0.023 | -0.005 | 7.257 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 161 | CYS | 0 | -0.006 | 0.017 | 2.675 | -1.041 | -0.325 | 2.577 | -0.906 | -2.388 | -0.007 |
116 | A | 162 | ASP | -1 | -0.781 | -0.868 | 2.505 | 3.383 | 6.098 | 2.140 | -1.547 | -3.308 | -0.011 |
117 | A | 163 | ILE | 0 | -0.006 | -0.002 | 4.489 | -1.187 | -1.072 | 0.001 | -0.037 | -0.080 | 0.000 |
118 | A | 164 | ARG | 1 | 0.912 | 0.958 | 4.434 | -1.446 | -1.344 | -0.001 | -0.002 | -0.099 | 0.000 |
119 | A | 165 | ILE | 0 | 0.015 | 0.011 | 8.302 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 166 | MET | 0 | 0.013 | 0.004 | 11.363 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 167 | GLY | 0 | 0.074 | 0.026 | 13.831 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 168 | ARG | 1 | 0.798 | 0.854 | 17.436 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 169 | THR | 0 | -0.043 | -0.015 | 19.336 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 170 | LYS | 1 | 0.868 | 0.931 | 15.498 | -0.491 | -0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 171 | GLN | 0 | 0.009 | 0.014 | 13.930 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 172 | ALA | 0 | -0.021 | 0.005 | 8.942 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 173 | PRO | 0 | 0.007 | -0.011 | 7.417 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 174 | PRO | 0 | 0.049 | 0.005 | 9.661 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 175 | GLN | 0 | -0.031 | -0.001 | 7.060 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 176 | TYR | 0 | -0.086 | -0.077 | 3.252 | -0.768 | -0.244 | 0.023 | -0.205 | -0.342 | -0.001 |
131 | A | 177 | THR | 0 | -0.002 | 0.006 | 8.845 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 178 | PHE | 0 | -0.003 | 0.002 | 11.788 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 179 | ILE | 0 | -0.002 | -0.011 | 13.585 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 180 | GLY | 0 | -0.006 | -0.006 | 16.095 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 181 | GLU | -1 | -0.816 | -0.881 | 17.120 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 182 | LEU | 0 | -0.020 | -0.008 | 19.159 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 183 | ASN | 0 | -0.042 | -0.037 | 20.197 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 184 | SER | 0 | 0.007 | 0.015 | 21.992 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 185 | MET | 0 | -0.012 | 0.015 | 16.735 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 186 | GLY | 0 | -0.001 | 0.002 | 16.138 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 187 | ILE | 0 | -0.005 | -0.014 | 12.801 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 188 | TRP | 0 | 0.039 | 0.004 | 9.526 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 189 | TYR | 0 | 0.003 | -0.014 | 7.829 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 190 | ARG | 1 | 0.943 | 0.980 | 3.147 | -0.183 | 0.409 | 0.047 | -0.090 | -0.549 | 0.001 |
145 | A | 191 | MET | 0 | 0.002 | 0.020 | 5.551 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 192 | GLY | 0 | -0.005 | -0.009 | 5.060 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 193 | HIS | 0 | 0.001 | -0.024 | 5.894 | 0.537 | 0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 194 | HIS | 0 | 0.071 | 0.032 | 7.718 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 195 | HIS | 0 | 0.019 | 0.018 | 7.859 | -0.391 | -0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 196 | HIS | 0 | -0.114 | -0.065 | 9.090 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 197 | HIS | 0 | -0.041 | -0.018 | 10.986 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 198 | HIS | 0 | -0.020 | 0.005 | 6.006 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |