FMODB ID: 98KM2
Calculation Name: 3BF2-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3BF2
Chain ID: A
UniProt ID: A1KSW9
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 | 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 | 130 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1048713.699844 |
---|---|
FMO2-HF: Nuclear repulsion | 997851.614091 |
FMO2-HF: Total energy | -50862.085753 |
FMO2-MP2: Total energy | -51011.543848 |
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:30:LEU)
Summations of interaction energy for
fragment #1(A:30:LEU)
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. |
-20.103 | -10.388 | 15.409 | -6.547 | -18.578 | -0.041 |
Interaction energy analysis for fragmet #1(A:30:LEU)
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 | 32 | TYR | 0 | -0.025 | -0.020 | 2.917 | -4.039 | -0.164 | 0.258 | -1.880 | -2.253 | 0.000 |
4 | A | 33 | ARG | 1 | 0.867 | 0.919 | 2.176 | -0.953 | -0.196 | 4.150 | -1.970 | -2.936 | 0.009 |
5 | A | 34 | SER | 0 | -0.005 | 0.023 | 3.028 | 1.351 | -0.436 | -0.047 | 2.291 | -0.456 | -0.001 |
6 | A | 35 | TRP | 0 | 0.013 | -0.014 | 2.376 | -1.439 | -0.115 | 0.518 | -0.477 | -1.365 | -0.004 |
7 | A | 36 | HIS | 0 | 0.078 | 0.058 | 6.643 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 37 | ILE | 0 | -0.012 | -0.013 | 9.350 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 38 | GLU | -1 | -0.882 | -0.925 | 11.766 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 39 | GLY | 0 | 0.068 | 0.032 | 15.179 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 40 | GLY | 0 | 0.027 | -0.009 | 15.755 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 41 | GLN | 0 | 0.036 | 0.012 | 16.127 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 42 | ALA | 0 | -0.015 | -0.014 | 17.873 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 43 | LEU | 0 | -0.016 | -0.019 | 13.810 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 44 | GLN | 0 | -0.009 | 0.010 | 13.228 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 45 | PHE | 0 | 0.065 | 0.041 | 12.574 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 46 | PRO | 0 | 0.025 | 0.009 | 12.545 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 47 | LEU | 0 | 0.013 | 0.009 | 8.508 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 48 | GLU | -1 | -0.899 | -0.949 | 7.914 | -0.839 | -0.839 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 49 | THR | 0 | -0.028 | -0.012 | 8.100 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 50 | ALA | 0 | 0.029 | 0.013 | 6.785 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 51 | LEU | 0 | -0.006 | -0.021 | 2.944 | -1.555 | -0.752 | 0.196 | -0.166 | -0.833 | 0.000 |
23 | A | 52 | TYR | 0 | -0.017 | -0.002 | 3.775 | -1.341 | -0.950 | 0.004 | -0.163 | -0.233 | -0.001 |
24 | A | 53 | GLN | 0 | -0.044 | -0.007 | 6.304 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 54 | ALA | 0 | -0.021 | 0.003 | 2.177 | -0.871 | -0.281 | 1.964 | -0.896 | -1.658 | -0.002 |
26 | A | 55 | SER | 0 | -0.028 | -0.022 | 2.329 | -5.193 | -3.911 | 4.615 | -2.579 | -3.317 | -0.030 |
27 | A | 56 | GLY | 0 | -0.020 | -0.016 | 2.331 | 0.484 | 0.918 | 1.870 | -1.033 | -1.272 | -0.001 |
28 | A | 57 | ARG | 1 | 0.891 | 0.947 | 3.041 | 1.560 | -0.063 | 0.176 | 1.741 | -0.295 | -0.001 |
29 | A | 58 | VAL | 0 | 0.031 | 0.007 | 6.197 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 59 | ASP | -1 | -0.954 | -0.955 | 8.644 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 60 | ASP | -1 | -0.835 | -0.936 | 11.412 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 61 | ALA | 0 | -0.004 | -0.007 | 13.062 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 62 | ALA | 0 | -0.033 | -0.022 | 14.104 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 63 | GLY | 0 | -0.030 | -0.016 | 14.059 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 64 | ALA | 0 | 0.029 | 0.023 | 9.258 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 65 | GLN | 0 | -0.086 | -0.046 | 8.003 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 66 | MET | 0 | -0.056 | -0.028 | 6.499 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 67 | THR | 0 | 0.021 | 0.008 | 8.435 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 68 | LEU | 0 | -0.029 | -0.005 | 7.405 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 69 | ARG | 1 | 0.870 | 0.909 | 9.982 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 70 | ILE | 0 | -0.015 | -0.007 | 12.261 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 71 | ASP | -1 | -0.823 | -0.897 | 15.130 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 72 | SER | 0 | -0.033 | -0.015 | 17.937 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 73 | VAL | 0 | 0.009 | -0.003 | 17.715 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 74 | SER | 0 | -0.047 | -0.013 | 20.173 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 75 | GLN | 0 | 0.013 | -0.001 | 22.554 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 76 | ASN | 0 | -0.054 | -0.027 | 24.931 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 77 | LYS | 1 | 0.965 | 0.988 | 27.808 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 78 | GLU | -1 | -0.843 | -0.912 | 30.301 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 79 | THR | 0 | -0.026 | -0.011 | 32.776 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 80 | TYR | 0 | -0.022 | -0.018 | 33.279 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 81 | THR | 0 | -0.012 | -0.012 | 35.492 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 82 | VAL | 0 | 0.039 | 0.012 | 38.383 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 83 | THR | 0 | 0.045 | 0.030 | 41.475 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 84 | ARG | 1 | 0.906 | 0.911 | 44.452 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 85 | ALA | 0 | 0.046 | 0.005 | 46.908 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 86 | ALA | 0 | -0.050 | 0.005 | 45.788 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 87 | VAL | 0 | -0.069 | -0.045 | 44.101 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 88 | ILE | 0 | -0.005 | 0.022 | 37.637 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 89 | ASN | 0 | -0.038 | -0.008 | 39.512 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 90 | GLU | -1 | -0.854 | -0.914 | 34.268 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 91 | TYR | 0 | -0.009 | 0.003 | 32.256 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 92 | LEU | 0 | -0.023 | -0.001 | 27.616 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 93 | LEU | 0 | 0.021 | 0.010 | 26.142 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 94 | ILE | 0 | -0.026 | -0.025 | 23.374 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 95 | LEU | 0 | 0.011 | 0.010 | 17.821 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 96 | THR | 0 | -0.024 | -0.028 | 19.462 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 97 | VAL | 0 | -0.003 | 0.003 | 14.367 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 98 | GLU | -1 | -0.919 | -0.956 | 16.078 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 99 | ALA | 0 | 0.021 | 0.007 | 11.833 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 100 | GLN | 0 | -0.026 | -0.009 | 13.208 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 101 | VAL | 0 | 0.008 | 0.015 | 7.937 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 102 | LEU | 0 | -0.014 | -0.011 | 10.502 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 103 | LYS | 1 | 0.976 | 0.967 | 10.169 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 104 | ARG | 1 | 0.851 | 0.933 | 12.417 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 105 | GLY | 0 | 0.028 | 0.018 | 14.810 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 106 | GLU | -1 | -0.882 | -0.937 | 16.249 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 107 | PRO | 0 | -0.026 | -0.007 | 14.698 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 108 | VAL | 0 | -0.012 | 0.001 | 10.915 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 109 | GLY | 0 | -0.004 | -0.004 | 12.403 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 110 | LYS | 1 | 0.931 | 0.956 | 13.839 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 111 | PRO | 0 | 0.049 | 0.038 | 13.993 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 112 | MET | 0 | -0.063 | -0.033 | 8.462 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 113 | THR | 0 | 0.037 | 0.018 | 13.960 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 114 | VAL | 0 | -0.038 | -0.024 | 12.403 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 115 | SER | 0 | -0.019 | -0.014 | 15.798 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 116 | VAL | 0 | 0.003 | 0.023 | 17.162 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 117 | ARG | 1 | 0.908 | 0.942 | 19.739 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 118 | ARG | 1 | 0.856 | 0.918 | 19.274 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 119 | VAL | 0 | 0.042 | 0.033 | 25.556 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 120 | LEU | 0 | -0.012 | -0.001 | 29.073 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 121 | ALA | 0 | 0.017 | -0.009 | 30.807 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 122 | TYR | 0 | -0.011 | 0.007 | 33.153 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 123 | ALA | 0 | -0.007 | -0.003 | 35.729 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 124 | ASP | -1 | -0.905 | -0.977 | 37.971 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 125 | ASN | 0 | -0.091 | -0.059 | 40.051 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 126 | GLU | -1 | -0.879 | -0.912 | 34.872 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 127 | ILE | 0 | -0.073 | -0.058 | 35.912 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 128 | LEU | 0 | 0.032 | 0.045 | 35.094 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 129 | GLY | 0 | -0.015 | 0.008 | 34.610 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 130 | LYS | 1 | 0.959 | 0.958 | 33.871 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 131 | GLN | 0 | 0.003 | -0.012 | 32.864 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 132 | GLU | -1 | -0.878 | -0.941 | 30.822 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 133 | GLU | -1 | -0.860 | -0.924 | 29.421 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 134 | GLU | -1 | -0.884 | -0.928 | 28.370 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 135 | ALA | 0 | -0.050 | -0.028 | 26.695 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 136 | ALA | 0 | 0.023 | 0.014 | 24.865 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 137 | LEU | 0 | 0.059 | 0.027 | 23.609 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 138 | TRP | 0 | -0.056 | -0.066 | 22.582 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 139 | ALA | 0 | -0.075 | -0.036 | 20.569 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 140 | GLU | -1 | -0.810 | -0.887 | 18.934 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 141 | MET | 0 | -0.049 | -0.025 | 18.134 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 142 | ARG | 1 | 0.909 | 0.956 | 16.921 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 143 | GLN | 0 | -0.054 | -0.030 | 13.976 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 144 | ASP | -1 | -0.851 | -0.929 | 13.150 | -0.430 | -0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 145 | ALA | 0 | 0.006 | -0.009 | 13.224 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 146 | ALA | 0 | -0.016 | -0.005 | 10.451 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 147 | GLU | -1 | -0.849 | -0.921 | 8.911 | -0.815 | -0.815 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 148 | GLN | 0 | -0.056 | -0.034 | 8.675 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 149 | ILE | 0 | -0.010 | -0.001 | 7.606 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 150 | VAL | 0 | 0.031 | 0.007 | 3.122 | -0.369 | -0.042 | 0.038 | -0.064 | -0.302 | 0.000 |
122 | A | 151 | ARG | 1 | 0.944 | 0.968 | 4.095 | -0.237 | 0.025 | 0.001 | -0.041 | -0.223 | 0.000 |
123 | A | 152 | ARG | 1 | 0.942 | 0.970 | 5.871 | 0.425 | 0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 153 | LEU | 0 | -0.020 | 0.008 | 2.990 | -0.296 | 0.210 | 0.104 | -0.122 | -0.487 | 0.000 |
125 | A | 154 | THR | 0 | -0.081 | -0.041 | 2.373 | -3.824 | -0.904 | 1.508 | -1.799 | -2.629 | -0.010 |
126 | A | 155 | PHE | 0 | -0.066 | -0.035 | 3.095 | 1.699 | 1.353 | 0.054 | 0.611 | -0.319 | 0.000 |
127 | A | 156 | LEU | 0 | 0.069 | 0.041 | 5.886 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 157 | LYS | 1 | 0.875 | 0.950 | 6.726 | -1.473 | -1.473 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 158 | ALA | 0 | -0.047 | -0.021 | 7.959 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 159 | GLU | -1 | -0.963 | -0.968 | 9.909 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |