
FMODB ID: 1426Z
Calculation Name: 3RBW-A-Xray318
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3RBW
Chain ID: A
UniProt ID: Q08AE8
Base Structure: X-ray
Registration Date: 2021-09-07
Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20200129 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 160 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -1558387.479958 |
---|---|
FMO2-HF: Nuclear repulsion | 1494698.897355 |
FMO2-HF: Total energy | -63688.582602 |
FMO2-MP2: Total energy | -63869.337897 |
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:37:ACE )
Summations of interaction energy for
fragment #1(A:37:ACE )
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. |
3.629 | 6.035 | 0.006 | -1.19 | -1.22 | -0.003 |
Interaction energy analysis for fragmet #1(A:37:ACE )
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 | 39 | ALA | 0 | 0.012 | -0.001 | 3.867 | -0.600 | 1.277 | -0.003 | -0.997 | -0.877 | -0.003 |
4 | A | 40 | LEU | 0 | 0.008 | 0.029 | 4.292 | 0.381 | 0.526 | 0.000 | -0.016 | -0.128 | 0.000 |
5 | A | 41 | SER | 0 | -0.060 | -0.048 | 6.699 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 42 | LEU | 0 | 0.038 | 0.006 | 10.043 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 43 | GLU | -1 | -0.979 | -0.994 | 12.814 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 44 | GLU | -1 | -0.844 | -0.907 | 7.081 | 0.927 | 0.927 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 45 | ILE | 0 | 0.010 | 0.001 | 9.697 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 46 | LEU | 0 | -0.036 | -0.012 | 11.615 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 47 | ARG | 1 | 0.928 | 0.969 | 13.308 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 48 | LEU | 0 | -0.050 | -0.016 | 9.126 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 49 | TYR | 0 | -0.002 | 0.001 | 12.541 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 50 | ASN | 0 | -0.034 | -0.007 | 15.898 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 51 | GLN | 0 | -0.056 | -0.031 | 18.179 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 52 | PRO | 0 | -0.007 | 0.003 | 18.758 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 53 | ILE | 0 | -0.008 | 0.020 | 16.908 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 54 | ASN | 0 | 0.009 | -0.003 | 19.444 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 55 | GLU | -1 | -0.725 | -0.876 | 21.902 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 56 | GLU | -1 | -0.819 | -0.885 | 22.208 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 57 | GLN | 0 | 0.056 | 0.010 | 17.056 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 58 | ALA | 0 | 0.044 | 0.033 | 19.396 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 59 | TRP | 0 | 0.024 | 0.017 | 21.626 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 60 | ALA | 0 | -0.001 | -0.019 | 18.848 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 61 | VAL | 0 | 0.030 | 0.002 | 16.309 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 62 | CYS | 0 | -0.008 | -0.003 | 18.620 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 63 | TYR | 0 | 0.015 | 0.009 | 21.813 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 64 | GLN | 0 | -0.029 | -0.033 | 16.822 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 65 | CYS | 0 | -0.027 | 0.014 | 18.533 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 66 | CYS | 0 | 0.006 | 0.000 | 19.479 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 67 | GLY | 0 | -0.016 | -0.018 | 22.379 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 68 | SER | 0 | -0.027 | -0.018 | 17.619 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 69 | LEU | 0 | 0.005 | 0.005 | 20.409 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 70 | ARG | 1 | 0.859 | 0.921 | 22.675 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 71 | ALA | 0 | -0.076 | -0.055 | 22.307 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 72 | ALA | 0 | 0.046 | 0.040 | 21.347 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 73 | ALA | 0 | 0.037 | 0.018 | 23.353 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 74 | ARG | 1 | 0.898 | 0.943 | 25.712 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 75 | ARG | 1 | 0.916 | 0.958 | 24.083 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 76 | ARG | 1 | 0.891 | 0.954 | 26.871 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 77 | GLN | 0 | 0.049 | 0.031 | 21.494 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 78 | PRO | 0 | -0.007 | -0.007 | 23.708 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 79 | ARG | 1 | 0.924 | 0.975 | 23.956 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 80 | HIS | 0 | 0.042 | 0.023 | 20.542 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 81 | ARG | 1 | 0.900 | 0.925 | 23.397 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 82 | VAL | 0 | -0.004 | -0.015 | 19.703 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 83 | ARG | 1 | 0.934 | 0.975 | 21.015 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 84 | SER | 0 | 0.077 | 0.029 | 18.744 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 85 | ALA | 0 | 0.044 | 0.012 | 16.447 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 86 | ALA | 0 | 0.064 | 0.034 | 13.854 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 87 | GLN | 0 | -0.088 | -0.064 | 13.094 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 88 | ILE | 0 | 0.051 | 0.035 | 14.117 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 89 | ARG | 1 | 0.945 | 0.977 | 9.392 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 90 | VAL | 0 | 0.037 | 0.022 | 9.903 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 91 | TRP | 0 | -0.042 | -0.021 | 8.320 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 92 | ARG | 1 | 0.912 | 0.960 | 3.985 | 3.073 | 3.198 | 0.001 | -0.082 | -0.044 | 0.000 |
57 | A | 93 | ASP | -1 | -0.970 | -0.989 | 8.794 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 94 | GLY | 0 | 0.059 | 0.024 | 11.734 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 95 | ALA | 0 | 0.016 | 0.024 | 12.998 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 96 | VAL | 0 | 0.030 | -0.004 | 13.192 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 97 | THR | 0 | -0.001 | 0.011 | 13.226 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 98 | LEU | 0 | 0.001 | 0.002 | 14.459 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 99 | ALA | 0 | -0.059 | -0.024 | 13.504 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 100 | PRO | 0 | 0.010 | 0.007 | 15.587 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 101 | ALA | 0 | -0.006 | -0.016 | 17.006 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 102 | ALA | 0 | -0.012 | -0.011 | 18.747 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 103 | ASP | -1 | -0.932 | -0.946 | 19.631 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 104 | NME | 0 | -0.036 | -0.018 | 20.186 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 118 | ACE | 0 | 0.031 | 0.007 | 35.567 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 119 | GLN | 0 | -0.022 | -0.016 | 32.413 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 120 | CYS | 0 | -0.042 | -0.016 | 27.554 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 121 | MET | 0 | 0.005 | 0.009 | 30.664 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 122 | GLU | -1 | -0.872 | -0.948 | 28.985 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 123 | THR | 0 | 0.056 | 0.006 | 29.206 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 124 | GLU | -1 | -0.764 | -0.862 | 29.444 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 125 | VAL | 0 | -0.067 | -0.017 | 23.954 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 126 | ILE | 0 | -0.001 | 0.000 | 25.745 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 127 | GLU | -1 | -0.842 | -0.894 | 26.783 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 128 | SER | 0 | -0.080 | -0.021 | 25.008 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 129 | LEU | 0 | -0.004 | -0.031 | 20.442 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 130 | GLY | 0 | 0.042 | 0.013 | 23.279 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 131 | ILE | 0 | 0.031 | 0.024 | 25.567 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 132 | ILE | 0 | -0.081 | -0.020 | 18.898 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 133 | ILE | 0 | 0.009 | 0.003 | 20.260 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 134 | TYR | 0 | 0.041 | 0.026 | 22.274 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 135 | LYS | 1 | 0.976 | 0.960 | 22.750 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 136 | ALA | 0 | -0.017 | -0.011 | 18.867 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 137 | LEU | 0 | -0.059 | -0.045 | 20.623 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 138 | ASP | -1 | -0.946 | -0.959 | 23.143 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 139 | TYR | 0 | -0.042 | -0.014 | 18.499 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 140 | GLY | 0 | -0.015 | -0.018 | 22.478 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 141 | LEU | 0 | 0.013 | 0.038 | 24.499 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 142 | LYS | 1 | 0.819 | 0.898 | 27.969 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 143 | GLU | -1 | -0.931 | -0.964 | 30.724 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 144 | ASN | 0 | -0.054 | -0.040 | 33.194 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 145 | GLU | -1 | -0.919 | -0.940 | 30.752 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 146 | GLU | -1 | -0.867 | -0.938 | 31.227 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 147 | ARG | 1 | 0.850 | 0.918 | 24.133 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 148 | GLU | -1 | -0.914 | -0.952 | 30.571 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 149 | LEU | 0 | -0.034 | -0.018 | 27.351 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 150 | SER | 0 | -0.055 | -0.038 | 30.240 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 151 | PRO | 0 | 0.087 | 0.030 | 32.070 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 152 | PRO | 0 | -0.050 | -0.024 | 32.098 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 153 | LEU | 0 | -0.040 | -0.027 | 25.955 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 154 | GLU | -1 | -0.851 | -0.915 | 30.279 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 155 | GLN | 0 | -0.016 | -0.011 | 32.092 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 156 | LEU | 0 | -0.003 | -0.006 | 26.746 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 157 | ILE | 0 | -0.013 | -0.024 | 26.140 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 158 | ASP | -1 | -0.809 | -0.908 | 29.598 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 159 | HIS | 0 | -0.108 | -0.051 | 32.784 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 160 | MET | 0 | -0.162 | -0.088 | 24.989 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 161 | ALA | 0 | 0.001 | -0.019 | 29.467 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 162 | ASN | 0 | -0.081 | -0.011 | 31.319 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 163 | THR | 0 | -0.027 | -0.023 | 34.148 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 164 | VAL | 0 | 0.012 | 0.008 | 36.158 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 165 | GLU | -1 | -0.904 | -0.962 | 38.973 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 166 | NME | 0 | -0.082 | -0.014 | 41.528 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 191 | ACE | 0 | 0.011 | -0.003 | 39.763 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 192 | ALA | 0 | 0.006 | -0.002 | 37.867 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 193 | ILE | 0 | -0.002 | -0.001 | 31.311 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 194 | ARG | 1 | 0.921 | 0.960 | 33.620 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 195 | SER | 0 | -0.035 | -0.035 | 31.497 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 196 | TYR | 0 | 0.076 | 0.025 | 25.978 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 197 | ARG | 1 | 0.899 | 0.945 | 28.412 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 198 | ASP | -1 | -0.865 | -0.926 | 30.188 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 199 | VAL | 0 | 0.095 | 0.045 | 26.222 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 200 | MET | 0 | -0.009 | 0.021 | 24.120 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 201 | LYS | 1 | 0.937 | 0.962 | 27.835 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 202 | LEU | 0 | 0.082 | 0.052 | 30.729 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 203 | CYS | 0 | -0.023 | 0.012 | 25.716 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 204 | ALA | 0 | -0.057 | -0.013 | 27.761 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 205 | ALA | 0 | 0.026 | 0.029 | 29.091 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 206 | HIS | 1 | 0.790 | 0.886 | 26.895 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 207 | LEU | 0 | -0.010 | 0.007 | 26.390 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 208 | PRO | 0 | -0.011 | -0.006 | 30.564 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 209 | THR | 0 | 0.001 | 0.010 | 31.912 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 210 | GLU | -1 | -0.903 | -0.948 | 31.088 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 211 | SER | 0 | -0.051 | -0.048 | 30.428 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 212 | ASP | -1 | -0.861 | -0.927 | 27.687 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 213 | ALA | 0 | 0.010 | -0.001 | 25.963 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 214 | PRO | 0 | -0.081 | -0.045 | 23.333 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 215 | ASN | 0 | 0.015 | 0.008 | 21.924 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 216 | HIS | 0 | -0.046 | -0.004 | 21.496 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 217 | TYR | 0 | 0.033 | -0.046 | 20.673 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 218 | GLN | 0 | -0.031 | 0.014 | 16.732 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 219 | ALA | 0 | -0.010 | -0.004 | 16.942 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 220 | VAL | 0 | 0.042 | 0.018 | 16.597 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 221 | CYS | 0 | -0.011 | 0.000 | 14.153 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 222 | ARG | 1 | 0.946 | 0.968 | 12.719 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 223 | ALA | 0 | -0.040 | -0.011 | 12.182 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 224 | LEU | 0 | 0.082 | 0.050 | 12.543 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 225 | PHE | 0 | -0.044 | 0.019 | 4.384 | -0.063 | 0.022 | 0.000 | -0.018 | -0.067 | 0.000 |
153 | A | 226 | ALA | 0 | -0.031 | -0.032 | 8.948 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 227 | GLU | -1 | -0.884 | -0.955 | 10.556 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 228 | THR | 0 | -0.074 | -0.067 | 9.100 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 229 | MET | 0 | -0.069 | -0.040 | 4.553 | -0.152 | 0.022 | 0.008 | -0.077 | -0.104 | 0.000 |
157 | A | 230 | GLU | -1 | -0.962 | -0.965 | 7.859 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 231 | LEU | 0 | -0.037 | -0.013 | 11.194 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 232 | HIS | 0 | -0.037 | 0.002 | 8.231 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 233 | NME | 0 | -0.050 | -0.033 | 8.105 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |