FMODB ID: 9GVJ2
Calculation Name: 1SG2-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1SG2
Chain ID: A
UniProt ID: P0AEU7
Base Structure: X-ray
Registration Date: 2023-06-20
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 | OptHSide |
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 | 141 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1045016.592852 |
---|---|
FMO2-HF: Nuclear repulsion | 989498.623949 |
FMO2-HF: Total energy | -55517.968903 |
FMO2-MP2: Total energy | -55678.425876 |
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:13:ALA)
Summations of interaction energy for
fragment #1(A:13:ALA)
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. |
-2.704 | -1.267 | 0.006 | -0.726 | -0.717 | 0.003 |
Interaction energy analysis for fragmet #1(A:13:ALA)
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 | 15 | LYS | 1 | 0.907 | 0.955 | 3.808 | 1.486 | 2.923 | 0.006 | -0.726 | -0.717 | 0.003 |
4 | A | 16 | ILE | 0 | -0.037 | -0.029 | 6.079 | 0.668 | 0.668 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 17 | ALA | 0 | -0.029 | -0.012 | 8.895 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 18 | ILE | 0 | 0.026 | 0.023 | 12.475 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 19 | VAL | 0 | 0.005 | -0.004 | 15.681 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 20 | ASN | 0 | 0.075 | 0.036 | 19.173 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 21 | MET | 0 | 0.007 | 0.003 | 22.211 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 22 | GLY | 0 | 0.009 | 0.011 | 24.207 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 23 | SER | 0 | -0.022 | -0.026 | 26.261 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 24 | LEU | 0 | 0.032 | 0.017 | 23.749 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 25 | PHE | 0 | -0.011 | 0.022 | 27.486 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 26 | GLN | 0 | 0.042 | -0.004 | 29.624 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 27 | GLN | 0 | 0.016 | 0.019 | 28.193 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 28 | VAL | 0 | 0.010 | -0.016 | 28.470 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 29 | ALA | 0 | -0.011 | 0.011 | 31.584 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 30 | GLN | 0 | -0.007 | -0.005 | 34.708 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 31 | LYS | 1 | 0.882 | 0.962 | 29.556 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 32 | THR | 0 | -0.088 | -0.062 | 32.858 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 33 | GLY | 0 | 0.021 | 0.019 | 35.864 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 34 | VAL | 0 | -0.012 | -0.009 | 36.100 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 35 | SER | 0 | 0.007 | 0.004 | 37.841 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 36 | ASN | 0 | 0.061 | 0.006 | 39.469 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 37 | THR | 0 | 0.004 | 0.015 | 41.729 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 38 | LEU | 0 | 0.037 | 0.012 | 39.840 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 39 | GLU | -1 | -0.864 | -0.902 | 43.659 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 40 | ASN | 0 | -0.012 | -0.031 | 45.762 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 41 | GLU | -1 | -0.821 | -0.872 | 45.410 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 42 | PHE | 0 | -0.034 | -0.029 | 45.772 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 43 | LYS | 1 | 0.876 | 0.943 | 49.497 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 44 | GLY | 0 | 0.000 | 0.019 | 51.777 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 45 | ARG | 1 | 0.943 | 0.942 | 49.306 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 46 | ALA | 0 | 0.029 | 0.024 | 51.392 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 47 | SER | 0 | -0.023 | -0.018 | 53.526 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 48 | GLU | -1 | -0.930 | -0.956 | 56.746 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 49 | LEU | 0 | -0.008 | -0.002 | 53.598 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 50 | GLN | 0 | 0.088 | 0.045 | 56.388 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 51 | ARG | 1 | 0.924 | 0.965 | 57.966 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 52 | MET | 0 | -0.017 | -0.018 | 60.307 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 53 | GLU | -1 | -0.850 | -0.896 | 58.152 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 54 | THR | 0 | -0.073 | -0.050 | 60.795 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 55 | ASP | -1 | -0.866 | -0.936 | 63.151 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 56 | LEU | 0 | 0.006 | -0.010 | 63.184 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 57 | GLN | 0 | -0.004 | -0.002 | 60.565 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 58 | ALA | 0 | -0.026 | -0.006 | 65.123 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 59 | LYS | 1 | 0.786 | 0.894 | 68.510 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 60 | MET | 0 | 0.013 | -0.014 | 64.604 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 61 | LYS | 1 | 0.954 | 0.991 | 68.953 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 62 | LYS | 1 | 0.966 | 0.980 | 70.435 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 63 | LEU | 0 | -0.014 | -0.017 | 70.809 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 64 | GLN | 0 | -0.052 | -0.007 | 70.300 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 65 | SER | 0 | -0.009 | 0.002 | 73.573 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 66 | MET | 0 | -0.053 | -0.013 | 76.934 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 67 | LYS | 1 | 0.966 | 0.991 | 78.964 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 68 | ALA | 0 | 0.044 | 0.011 | 81.075 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 69 | GLY | 0 | 0.043 | 0.012 | 81.614 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 70 | SER | 0 | 0.015 | -0.005 | 81.673 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 71 | ASP | -1 | -0.856 | -0.924 | 80.987 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 72 | ARG | 1 | 0.871 | 0.924 | 73.935 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 73 | THR | 0 | -0.011 | 0.001 | 76.765 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 74 | LYS | 1 | 0.947 | 0.971 | 76.497 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 75 | LEU | 0 | -0.031 | -0.021 | 72.892 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 76 | GLU | -1 | -0.797 | -0.892 | 72.236 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 77 | LYS | 1 | 0.933 | 0.959 | 71.615 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 78 | ASP | -1 | -0.862 | -0.924 | 71.396 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 79 | VAL | 0 | 0.010 | 0.001 | 67.722 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 80 | MET | 0 | -0.020 | 0.017 | 65.440 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 81 | ALA | 0 | 0.019 | 0.031 | 66.995 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 82 | GLN | 0 | 0.007 | -0.008 | 65.462 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 83 | ARG | 1 | 0.928 | 0.939 | 62.031 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 84 | GLN | 0 | 0.014 | 0.011 | 61.423 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 85 | THR | 0 | 0.026 | 0.004 | 60.999 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 86 | PHE | 0 | -0.039 | -0.022 | 56.656 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 87 | ALA | 0 | 0.001 | 0.002 | 56.550 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 88 | GLN | 0 | 0.016 | 0.013 | 55.961 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 89 | LYS | 1 | 0.836 | 0.907 | 56.168 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 90 | ALA | 0 | -0.004 | -0.004 | 53.523 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 91 | GLN | 0 | 0.003 | 0.001 | 50.524 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 92 | ALA | 0 | 0.087 | 0.055 | 50.902 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 93 | PHE | 0 | -0.079 | -0.037 | 48.981 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 94 | GLU | -1 | -0.912 | -0.964 | 46.369 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 95 | GLN | 0 | -0.001 | 0.007 | 45.944 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 96 | ASP | -1 | -0.810 | -0.897 | 45.504 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 97 | ARG | 1 | 0.896 | 0.946 | 43.141 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 98 | ALA | 0 | 0.030 | 0.005 | 41.790 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 99 | ARG | 1 | 0.807 | 0.882 | 40.516 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 100 | ARG | 1 | 0.795 | 0.854 | 41.160 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 101 | SER | 0 | -0.041 | -0.013 | 37.959 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 102 | ASN | 0 | -0.051 | -0.031 | 36.198 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 103 | GLU | -1 | -0.785 | -0.850 | 35.742 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 104 | GLU | -1 | -0.804 | -0.890 | 36.055 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 105 | ARG | 1 | 0.976 | 0.991 | 29.478 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 106 | GLY | 0 | 0.013 | -0.008 | 31.650 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 107 | LYS | 1 | 0.851 | 0.904 | 31.262 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 108 | LEU | 0 | -0.034 | -0.023 | 30.688 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 109 | VAL | 0 | 0.065 | 0.031 | 26.410 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 110 | THR | 0 | 0.017 | 0.016 | 26.326 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 111 | ARG | 1 | 0.929 | 0.984 | 26.433 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 112 | ILE | 0 | 0.027 | 0.015 | 23.815 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 113 | GLN | 0 | 0.041 | 0.034 | 21.411 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 114 | THR | 0 | -0.059 | -0.043 | 21.584 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 115 | ALA | 0 | -0.033 | -0.018 | 22.338 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 116 | VAL | 0 | 0.051 | 0.017 | 17.856 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 117 | LYS | 1 | 1.012 | 1.020 | 17.596 | 0.399 | 0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 118 | SER | 0 | -0.084 | -0.012 | 17.616 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 119 | VAL | 0 | 0.029 | -0.004 | 17.307 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 120 | ALA | 0 | 0.025 | 0.009 | 13.666 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 121 | ASN | 0 | -0.039 | -0.021 | 13.407 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 122 | SER | 0 | -0.090 | -0.041 | 14.432 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 123 | GLN | 0 | 0.000 | -0.008 | 13.607 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 124 | ASP | -1 | -0.903 | -0.935 | 9.048 | -1.303 | -1.303 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 125 | ILE | 0 | -0.071 | -0.030 | 8.695 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 126 | ASP | -1 | -0.804 | -0.900 | 6.181 | -3.818 | -3.818 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 127 | LEU | 0 | -0.037 | -0.021 | 8.883 | 0.383 | 0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 128 | VAL | 0 | -0.013 | -0.005 | 10.768 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 129 | VAL | 0 | -0.020 | -0.014 | 12.223 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 130 | ASP | -1 | -0.850 | -0.953 | 14.999 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 131 | ALA | 0 | 0.071 | 0.019 | 18.488 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 132 | ASN | 0 | -0.114 | -0.028 | 19.728 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 133 | ALA | 0 | -0.011 | -0.012 | 18.172 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 134 | VAL | 0 | -0.038 | -0.020 | 15.203 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 135 | ALA | 0 | -0.025 | -0.009 | 17.909 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 136 | TYR | 0 | -0.010 | -0.021 | 15.477 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 137 | ASN | 0 | -0.035 | -0.013 | 14.294 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 138 | SER | 0 | 0.035 | 0.027 | 11.274 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 139 | SER | 0 | 0.028 | -0.010 | 14.081 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 140 | ASP | -1 | -0.960 | -0.967 | 7.330 | -1.029 | -1.029 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 141 | VAL | 0 | -0.018 | 0.016 | 9.508 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 142 | LYS | 1 | 0.818 | 0.889 | 11.475 | 0.736 | 0.736 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 143 | ASP | -1 | -0.757 | -0.839 | 14.165 | -0.449 | -0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 144 | ILE | 0 | -0.016 | -0.024 | 15.434 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 145 | THR | 0 | -0.013 | -0.047 | 18.207 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 146 | ALA | 0 | 0.013 | 0.006 | 21.697 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 147 | ASP | -1 | -0.790 | -0.892 | 19.563 | -0.430 | -0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 148 | VAL | 0 | 0.013 | 0.015 | 20.150 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 149 | LEU | 0 | -0.001 | 0.015 | 22.792 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 150 | LYS | 1 | 0.865 | 0.911 | 23.179 | 0.357 | 0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 151 | GLN | 0 | 0.051 | 0.043 | 22.929 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 152 | VAL | 0 | -0.017 | 0.004 | 25.716 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 153 | LYS | 1 | 0.852 | 0.914 | 27.060 | 0.295 | 0.295 | 0.000 | 0.000 | 0.000 | 0.000 |