FMODB ID: 1NZZZ
Calculation Name: 5AP8-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5AP8
Chain ID: A
UniProt ID: Q9UWV6
Base Structure: X-ray
Registration Date: 2023-09-24
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 | 151 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1551525.263772 |
---|---|
FMO2-HF: Nuclear repulsion | 1492078.582951 |
FMO2-HF: Total energy | -59446.680821 |
FMO2-MP2: Total energy | -59625.19993 |
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. |
-12.738 | -8.5 | 11.138 | -3.472 | -11.908 | -0.015 |
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 | VAL | 0 | 0.025 | 0.013 | 3.855 | -1.638 | -0.147 | -0.011 | -0.664 | -0.817 | 0.004 |
4 | A | 4 | TYR | 0 | -0.032 | -0.016 | 6.342 | 0.448 | 0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | ILE | 0 | 0.018 | 0.007 | 9.922 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | ILE | 0 | -0.010 | -0.008 | 13.019 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ASP | -1 | -0.795 | -0.900 | 16.329 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | TYR | 0 | 0.002 | 0.010 | 19.146 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 18 | GLY | 0 | 0.050 | 0.022 | 15.076 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 19 | LYS | 1 | 0.826 | 0.873 | 14.593 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 20 | LYS | 1 | 0.879 | 0.953 | 14.248 | 0.456 | 0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 21 | LEU | 0 | 0.065 | 0.024 | 9.328 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 22 | VAL | 0 | 0.021 | 0.026 | 10.981 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 23 | LYS | 1 | 0.909 | 0.958 | 13.049 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 24 | LEU | 0 | -0.040 | -0.033 | 11.211 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 25 | LYS | 1 | 0.938 | 0.976 | 10.169 | -0.691 | -0.691 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 26 | ILE | 0 | 0.022 | 0.018 | 5.698 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 27 | ALA | 0 | -0.005 | 0.000 | 6.506 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 28 | GLU | -1 | -0.846 | -0.912 | 9.195 | 0.790 | 0.790 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 29 | PHE | 0 | -0.001 | -0.010 | 12.039 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 30 | THR | 0 | -0.005 | -0.019 | 13.137 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 31 | ARG | 1 | 0.898 | 0.939 | 15.745 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 32 | VAL | 0 | -0.028 | -0.001 | 16.249 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 33 | GLY | 0 | 0.034 | 0.033 | 13.307 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 34 | LYS | 1 | 0.811 | 0.900 | 9.885 | -0.586 | -0.586 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 35 | GLY | 0 | 0.037 | 0.027 | 7.839 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 36 | VAL | 0 | 0.010 | 0.006 | 7.593 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 37 | VAL | 0 | -0.038 | -0.013 | 9.011 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 38 | LEU | 0 | 0.007 | 0.002 | 9.061 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 39 | ASP | -1 | -0.792 | -0.898 | 12.754 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 40 | PRO | 0 | -0.023 | -0.007 | 16.548 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 41 | PHE | 0 | -0.024 | -0.020 | 19.114 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 42 | ALA | 0 | -0.038 | 0.002 | 17.740 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 43 | GLN | 0 | 0.020 | -0.006 | 19.730 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 44 | ILE | 0 | -0.018 | 0.005 | 16.834 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 45 | THR | 0 | -0.046 | -0.027 | 16.392 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 46 | LEU | 0 | -0.030 | -0.002 | 8.941 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 47 | SER | 0 | 0.021 | 0.003 | 12.146 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 48 | ASN | 0 | 0.005 | 0.002 | 11.133 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 49 | LYS | 1 | 0.818 | 0.891 | 12.135 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 50 | ASP | -1 | -0.774 | -0.873 | 10.111 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 51 | LYS | 1 | 0.893 | 0.932 | 6.783 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 52 | ASP | -1 | -0.820 | -0.905 | 6.057 | 1.553 | 1.553 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 53 | ILE | 0 | -0.049 | -0.017 | 7.859 | 0.607 | 0.607 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 54 | VAL | 0 | 0.018 | 0.013 | 2.551 | -0.583 | 0.195 | 0.480 | -0.230 | -1.029 | -0.001 |
46 | A | 55 | ARG | 1 | 0.850 | 0.905 | 2.680 | 0.107 | 1.291 | 6.673 | -3.929 | -3.929 | 0.006 |
47 | A | 56 | ARG | 1 | 0.946 | 0.979 | 3.749 | 0.929 | -1.750 | -0.066 | 3.385 | -0.641 | -0.001 |
48 | A | 57 | ILE | 0 | -0.054 | -0.020 | 6.654 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 58 | GLY | 0 | 0.035 | 0.015 | 3.503 | 0.033 | 0.160 | 0.004 | -0.044 | -0.087 | 0.000 |
50 | A | 59 | ILE | 0 | 0.005 | 0.011 | 3.601 | -0.535 | -0.066 | 0.018 | -0.075 | -0.412 | 0.000 |
51 | A | 60 | THR | 0 | -0.017 | -0.026 | 6.099 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 61 | ILE | 0 | 0.010 | 0.008 | 9.468 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 62 | VAL | 0 | 0.020 | 0.011 | 12.128 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 63 | ASP | -1 | -0.884 | -0.940 | 15.923 | -0.290 | -0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 64 | THR | 0 | -0.016 | -0.017 | 17.297 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 65 | SER | 0 | 0.003 | -0.004 | 19.053 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 66 | TRP | 0 | 0.069 | 0.016 | 19.190 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 67 | ASN | 0 | -0.028 | -0.023 | 22.369 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 68 | ASN | 0 | -0.028 | -0.022 | 25.166 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 69 | THR | 0 | -0.037 | -0.002 | 21.602 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 70 | SER | 0 | 0.005 | -0.011 | 24.129 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 71 | GLN | 0 | 0.056 | 0.007 | 23.247 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 72 | SER | 0 | -0.073 | -0.043 | 23.458 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 73 | GLU | -1 | -0.741 | -0.809 | 20.978 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 74 | PHE | 0 | 0.044 | 0.007 | 16.169 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 75 | LYS | 1 | 0.877 | 0.938 | 19.612 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 76 | ASN | 0 | 0.004 | -0.001 | 21.864 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 77 | ILE | 0 | -0.011 | 0.020 | 15.354 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 78 | ARG | 1 | 0.962 | 0.984 | 16.092 | -0.443 | -0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 79 | GLY | 0 | 0.038 | 0.009 | 13.140 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 80 | GLU | -1 | -0.842 | -0.913 | 11.567 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 81 | HIS | 1 | 0.776 | 0.874 | 12.620 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 82 | ARG | 1 | 0.762 | 0.855 | 12.213 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 83 | ARG | 1 | 0.829 | 0.905 | 14.325 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 84 | ILE | 0 | -0.014 | -0.020 | 12.331 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 85 | PRO | 0 | -0.010 | 0.005 | 14.760 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 86 | ILE | 0 | -0.043 | -0.008 | 17.850 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 87 | LEU | 0 | 0.025 | 0.024 | 14.820 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 88 | PHE | 0 | 0.016 | 0.000 | 19.344 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 89 | ALA | 0 | 0.002 | 0.016 | 19.068 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 90 | GLY | 0 | 0.050 | 0.008 | 19.012 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 91 | ASN | 0 | -0.036 | -0.038 | 18.940 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 92 | PRO | 0 | -0.027 | -0.024 | 20.722 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 93 | ILE | 0 | -0.058 | -0.025 | 23.046 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 94 | HIS | 0 | 0.014 | -0.006 | 22.619 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 95 | TYR | 0 | 0.013 | 0.017 | 23.534 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 96 | GLY | 0 | 0.025 | 0.014 | 23.632 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 97 | ILE | 0 | -0.042 | -0.017 | 24.609 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 98 | ALA | 0 | 0.046 | 0.020 | 22.847 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 99 | TYR | 0 | -0.008 | -0.032 | 19.594 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 100 | LYS | 1 | 0.829 | 0.945 | 19.227 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 101 | LEU | 0 | -0.041 | -0.019 | 14.550 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 102 | SER | 0 | -0.018 | -0.048 | 15.856 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 103 | SER | 0 | 0.035 | 0.002 | 12.603 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 104 | ILE | 0 | -0.006 | -0.003 | 10.318 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 105 | GLU | -1 | -0.735 | -0.805 | 10.692 | -0.692 | -0.692 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 106 | ALA | 0 | 0.054 | 0.029 | 11.880 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 107 | LEU | 0 | -0.011 | 0.011 | 4.405 | -0.119 | -0.049 | -0.001 | -0.005 | -0.064 | 0.000 |
99 | A | 108 | ILE | 0 | -0.001 | -0.003 | 7.220 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 109 | ALA | 0 | 0.039 | 0.014 | 9.233 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 110 | THR | 0 | -0.031 | -0.040 | 6.214 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 111 | LEU | 0 | -0.032 | -0.025 | 2.636 | -0.919 | -0.080 | 0.564 | -0.232 | -1.171 | -0.001 |
103 | A | 112 | TYR | 0 | -0.031 | -0.045 | 5.826 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 113 | ILE | 0 | 0.014 | 0.010 | 9.207 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 114 | VAL | 0 | -0.071 | -0.031 | 4.638 | 0.150 | 0.224 | -0.001 | -0.002 | -0.071 | 0.000 |
106 | A | 115 | ASP | -1 | -0.800 | -0.917 | 6.835 | -1.106 | -1.106 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 116 | GLU | -1 | -0.839 | -0.878 | 2.449 | -9.224 | -8.180 | 3.374 | -1.520 | -2.898 | -0.021 |
108 | A | 117 | VAL | 0 | 0.013 | -0.009 | 5.022 | -0.230 | -0.214 | -0.001 | -0.002 | -0.013 | 0.000 |
109 | A | 118 | GLU | -1 | -0.834 | -0.904 | 5.999 | -2.486 | -2.486 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 119 | GLU | -1 | -0.822 | -0.914 | 2.972 | -4.227 | -3.402 | 0.105 | -0.154 | -0.776 | -0.001 |
111 | A | 120 | ALA | 0 | -0.044 | -0.008 | 6.067 | 0.499 | 0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 121 | ILE | 0 | 0.017 | 0.006 | 8.376 | 0.366 | 0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 122 | LYS | 1 | 0.786 | 0.887 | 5.870 | 3.121 | 3.121 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 123 | LEU | 0 | 0.013 | 0.002 | 6.383 | 0.421 | 0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 124 | SER | 0 | -0.058 | -0.047 | 9.093 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 125 | ASN | 0 | 0.023 | 0.017 | 12.211 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 126 | VAL | 0 | -0.034 | 0.001 | 10.414 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 127 | VAL | 0 | -0.043 | -0.031 | 13.593 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 128 | LYS | 1 | 1.012 | 1.008 | 16.749 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 129 | TRP | 0 | 0.007 | 0.000 | 16.419 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 130 | GLY | 0 | 0.019 | 0.016 | 15.216 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 131 | HIS | 0 | 0.016 | -0.007 | 16.041 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 132 | THR | 0 | 0.014 | 0.003 | 17.708 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 133 | PHE | 0 | -0.008 | -0.002 | 13.246 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 134 | ILE | 0 | 0.026 | 0.023 | 12.484 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 135 | GLU | -1 | -0.808 | -0.907 | 16.714 | -0.573 | -0.573 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 136 | LEU | 0 | -0.074 | -0.019 | 20.218 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 137 | ASN | 0 | -0.009 | -0.023 | 17.653 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 138 | LYS | 1 | 0.851 | 0.933 | 17.637 | 0.592 | 0.592 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 139 | GLU | -1 | -0.893 | -0.956 | 17.771 | -0.448 | -0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 140 | LEU | 0 | 0.010 | 0.013 | 18.790 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 141 | LEU | 0 | -0.036 | -0.016 | 13.047 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 142 | GLU | -1 | -0.747 | -0.854 | 14.401 | -0.966 | -0.966 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 143 | ALA | 0 | -0.006 | 0.004 | 16.254 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 144 | TYR | 0 | -0.048 | -0.060 | 14.763 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 145 | LYS | 1 | 0.813 | 0.907 | 10.520 | 1.043 | 1.043 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 146 | ASN | 0 | -0.074 | -0.043 | 11.246 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 147 | LYS | 1 | 0.809 | 0.931 | 12.505 | 0.617 | 0.617 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 148 | THR | 0 | 0.000 | -0.033 | 15.047 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 149 | GLU | -1 | -0.745 | -0.856 | 16.933 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 150 | GLU | -1 | -0.846 | -0.929 | 17.787 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 151 | ASP | -1 | -0.802 | -0.871 | 19.292 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 152 | ILE | 0 | -0.034 | -0.004 | 14.586 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 153 | LYS | 1 | 0.890 | 0.932 | 18.912 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 154 | LYS | 1 | 0.734 | 0.862 | 21.457 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 155 | ILE | 0 | 0.030 | 0.007 | 20.164 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 156 | GLU | -1 | -0.725 | -0.818 | 20.938 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 157 | ARG | 1 | 0.864 | 0.899 | 22.823 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 158 | GLU | -1 | -0.780 | -0.855 | 26.255 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 159 | ILE | 0 | -0.045 | -0.009 | 22.671 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 160 | ILE | 0 | -0.056 | -0.009 | 25.105 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |