FMODB ID: QYQ2Y
Calculation Name: 2G3A-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2G3A
Chain ID: A
UniProt ID: Q7CXI0
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 | 137 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1079409.012676 |
---|---|
FMO2-HF: Nuclear repulsion | 1025580.051771 |
FMO2-HF: Total energy | -53828.960904 |
FMO2-MP2: Total energy | -53984.065418 |
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:1:MET)
Summations of interaction energy for
fragment #1(A:1: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. |
-2.258 | 1.561 | 1.474 | -1.482 | -3.81 | -0.008 |
Interaction energy analysis for fragmet #1(A:1: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 | 3 | PHE | 0 | 0.005 | 0.005 | 2.805 | -3.365 | 0.367 | 1.475 | -1.468 | -3.738 | -0.008 |
4 | A | 4 | VAL | 0 | -0.010 | -0.005 | 4.491 | 0.356 | 0.443 | -0.001 | -0.014 | -0.072 | 0.000 |
5 | A | 5 | LEU | 0 | -0.023 | -0.004 | 8.106 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | SER | 0 | -0.013 | -0.018 | 11.318 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ASP | -1 | -0.918 | -0.956 | 14.439 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | VAL | 0 | -0.030 | -0.002 | 17.680 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | ALA | 0 | -0.011 | -0.013 | 17.415 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | ASP | -1 | -0.829 | -0.914 | 14.990 | 0.414 | 0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | ALA | 0 | 0.018 | 0.012 | 16.424 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | GLU | -1 | -0.890 | -0.952 | 15.708 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | ALA | 0 | -0.007 | -0.006 | 11.759 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLU | -1 | -0.853 | -0.917 | 12.278 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | LYS | 1 | 0.776 | 0.871 | 14.502 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ALA | 0 | 0.001 | 0.000 | 10.177 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | ILE | 0 | -0.013 | 0.002 | 9.427 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | ARG | 1 | 0.839 | 0.890 | 11.661 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | ASP | -1 | -0.783 | -0.873 | 14.325 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | PRO | 0 | 0.001 | 0.004 | 10.289 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | LEU | 0 | 0.013 | 0.019 | 13.092 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | VAL | 0 | 0.002 | 0.001 | 14.470 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | ALA | 0 | 0.014 | 0.008 | 15.358 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | TYR | 0 | 0.010 | 0.014 | 14.066 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | ASN | 0 | -0.056 | -0.058 | 16.191 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | LEU | 0 | -0.014 | 0.010 | 19.299 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | ALA | 0 | -0.014 | -0.011 | 18.412 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ARG | 1 | 0.867 | 0.941 | 17.733 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | PHE | 0 | -0.052 | -0.035 | 20.221 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | GLY | 0 | 0.056 | 0.046 | 23.884 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | GLU | -1 | -0.909 | -0.955 | 24.879 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | SER | 0 | -0.025 | -0.028 | 24.868 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ASP | -1 | -0.882 | -0.939 | 27.265 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | LYS | 1 | 0.793 | 0.891 | 26.678 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | ARG | 1 | 0.918 | 0.963 | 29.127 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | ASP | -1 | -0.813 | -0.895 | 30.645 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | LEU | 0 | -0.037 | -0.020 | 33.083 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | ASN | 0 | 0.030 | 0.023 | 33.555 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | ILE | 0 | -0.005 | -0.003 | 37.657 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | THR | 0 | -0.015 | 0.009 | 40.063 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | ILE | 0 | 0.009 | -0.010 | 42.254 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | ARG | 1 | 0.852 | 0.905 | 41.371 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | ASN | 0 | -0.013 | -0.020 | 47.266 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | ASP | -1 | -0.873 | -0.938 | 50.557 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | ASP | -1 | -0.845 | -0.875 | 49.064 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | ASN | 0 | -0.038 | -0.026 | 45.662 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | SER | 0 | 0.017 | 0.001 | 45.060 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | VAL | 0 | -0.072 | -0.039 | 40.281 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | THR | 0 | -0.005 | -0.007 | 43.393 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | GLY | 0 | -0.001 | -0.010 | 41.896 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | GLY | 0 | -0.011 | 0.000 | 41.287 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | LEU | 0 | -0.038 | -0.005 | 37.763 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | VAL | 0 | 0.011 | 0.002 | 32.744 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | GLY | 0 | 0.065 | 0.022 | 33.039 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | HIS | 0 | -0.041 | -0.001 | 28.071 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | THR | 0 | 0.044 | 0.026 | 32.641 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | ALA | 0 | 0.035 | 0.020 | 28.046 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | ARG | 1 | 0.862 | 0.922 | 23.496 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | GLY | 0 | 0.068 | 0.049 | 30.337 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | TRP | 0 | -0.051 | -0.016 | 32.188 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LEU | 0 | -0.016 | -0.015 | 33.047 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | TYR | 0 | -0.088 | -0.052 | 29.415 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | VAL | 0 | -0.028 | -0.026 | 33.176 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | GLN | 0 | 0.030 | 0.021 | 27.969 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | LEU | 0 | -0.006 | -0.008 | 32.069 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | LEU | 0 | -0.005 | -0.008 | 35.046 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | PHE | 0 | 0.008 | 0.005 | 38.847 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | VAL | 0 | 0.013 | 0.008 | 41.110 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | PRO | 0 | 0.058 | 0.024 | 44.920 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | GLU | -1 | -0.815 | -0.895 | 46.855 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | ALA | 0 | 0.021 | 0.007 | 48.754 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | MET | 0 | 0.007 | 0.018 | 49.324 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | ARG | 1 | 0.810 | 0.892 | 45.087 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | GLY | 0 | 0.006 | 0.000 | 49.891 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | GLN | 0 | -0.046 | -0.027 | 51.997 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | GLY | 0 | 0.010 | 0.002 | 51.037 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | ILE | 0 | 0.007 | 0.006 | 46.801 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ALA | 0 | 0.049 | 0.024 | 44.368 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | PRO | 0 | 0.025 | -0.003 | 44.957 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | LYS | 1 | 0.965 | 0.997 | 46.777 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | LEU | 0 | -0.005 | -0.002 | 42.436 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | LEU | 0 | 0.010 | 0.006 | 40.574 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | ALA | 0 | 0.022 | 0.018 | 43.160 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | MET | 0 | -0.008 | -0.009 | 44.901 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | ALA | 0 | 0.022 | 0.011 | 39.462 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | GLU | -1 | -0.753 | -0.819 | 40.757 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | GLU | -1 | -0.851 | -0.908 | 42.354 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | GLU | -1 | -0.792 | -0.881 | 39.763 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | ALA | 0 | 0.020 | 0.000 | 38.488 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | ARG | 1 | 0.845 | 0.903 | 39.726 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | LYS | 1 | 0.799 | 0.884 | 42.644 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ARG | 1 | 0.680 | 0.807 | 35.171 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | GLY | 0 | 0.018 | 0.025 | 38.347 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | CYS | 0 | -0.100 | -0.037 | 36.808 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | MET | 0 | 0.027 | -0.002 | 36.929 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | GLY | 0 | -0.005 | 0.000 | 37.749 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | ALA | 0 | -0.019 | 0.005 | 36.375 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | TYR | 0 | -0.009 | -0.010 | 28.419 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | ILE | 0 | -0.028 | -0.007 | 34.345 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | ASP | -1 | -0.827 | -0.896 | 31.008 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | THR | 0 | 0.010 | -0.005 | 34.093 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | MET | 0 | 0.062 | 0.040 | 33.197 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | ASN | 0 | 0.010 | 0.012 | 35.630 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | PRO | 0 | 0.097 | 0.022 | 39.249 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ASP | -1 | -0.814 | -0.886 | 42.267 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ALA | 0 | 0.002 | 0.019 | 40.068 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | LEU | 0 | 0.031 | 0.026 | 38.999 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | ARG | 1 | 0.869 | 0.914 | 41.462 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | THR | 0 | -0.064 | -0.038 | 44.428 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | TYR | 0 | 0.010 | 0.003 | 37.320 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | GLU | -1 | -0.766 | -0.870 | 42.578 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | ARG | 1 | 0.829 | 0.900 | 44.607 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | TYR | 0 | -0.050 | -0.045 | 43.421 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | GLY | 0 | 0.019 | 0.010 | 45.882 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | PHE | 0 | -0.060 | -0.035 | 38.055 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | THR | 0 | 0.013 | 0.003 | 40.171 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | LYS | 1 | 0.792 | 0.858 | 38.173 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | ILE | 0 | -0.010 | 0.001 | 32.909 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | GLY | 0 | 0.022 | 0.018 | 33.040 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | SER | 0 | -0.045 | -0.025 | 33.245 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | LEU | 0 | 0.008 | 0.015 | 27.606 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | GLY | 0 | 0.000 | 0.003 | 31.917 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | PRO | 0 | -0.004 | 0.009 | 33.096 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | LEU | 0 | 0.028 | -0.002 | 29.893 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | SER | 0 | 0.023 | 0.004 | 30.887 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | SER | 0 | -0.025 | -0.020 | 32.737 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | GLY | 0 | 0.002 | 0.003 | 35.445 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | GLN | 0 | -0.039 | 0.000 | 35.934 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | SER | 0 | 0.032 | 0.009 | 34.178 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | ILE | 0 | 0.002 | 0.011 | 28.842 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | THR | 0 | -0.046 | -0.034 | 32.984 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | TRP | 0 | 0.041 | 0.019 | 28.105 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | LEU | 0 | -0.043 | -0.031 | 33.969 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | GLU | -1 | -0.803 | -0.885 | 35.772 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | LYS | 1 | 0.847 | 0.909 | 37.534 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | ARG | 1 | 0.908 | 0.942 | 36.508 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | PHE | 0 | -0.035 | -0.015 | 40.097 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |