FMODB ID: 94QM2
Calculation Name: 1UAN-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1UAN
Chain ID: A
UniProt ID: Q84BR2
Base Structure: X-ray
Registration Date: 2023-06-26
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 | 220 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2610393.290526 |
---|---|
FMO2-HF: Nuclear repulsion | 2526882.155842 |
FMO2-HF: Total energy | -83511.134684 |
FMO2-MP2: Total energy | -83759.05377 |
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. |
-22.059 | -12.231 | 11.15 | -8.331 | -12.646 | -0.06 |
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 | ASP | -1 | -0.769 | -0.872 | 2.562 | -11.273 | -7.713 | 2.659 | -2.277 | -3.943 | -0.021 |
4 | A | 4 | LEU | 0 | -0.035 | -0.022 | 3.945 | 0.844 | 0.974 | 0.008 | 0.012 | -0.151 | 0.000 |
5 | A | 5 | LEU | 0 | 0.006 | 0.010 | 7.171 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | VAL | 0 | -0.004 | -0.001 | 9.354 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | VAL | 0 | -0.002 | -0.006 | 11.929 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | ALA | 0 | 0.032 | 0.022 | 14.059 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | PRO | 0 | -0.016 | -0.001 | 17.376 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | HIS | 0 | 0.029 | 0.002 | 20.459 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | PRO | 0 | -0.009 | 0.008 | 19.914 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | ASP | -1 | -0.744 | -0.853 | 20.827 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | ASP | -1 | -0.801 | -0.869 | 21.672 | -0.374 | -0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLY | 0 | 0.053 | 0.018 | 17.826 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLU | -1 | -0.726 | -0.827 | 18.290 | -0.549 | -0.549 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | LEU | 0 | -0.010 | -0.009 | 19.737 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | GLY | 0 | -0.041 | -0.008 | 20.647 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | CYS | 0 | -0.028 | -0.006 | 15.578 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | GLY | 0 | 0.057 | 0.023 | 16.212 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | GLY | 0 | -0.007 | -0.008 | 17.002 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | THR | 0 | -0.035 | -0.056 | 13.314 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | LEU | 0 | -0.017 | -0.005 | 11.263 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | ALA | 0 | 0.011 | 0.010 | 12.499 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | ARG | 1 | 0.750 | 0.851 | 13.925 | 0.506 | 0.506 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | ALA | 0 | 0.006 | 0.001 | 9.087 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | LYS | 1 | 0.825 | 0.910 | 9.354 | 0.782 | 0.782 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | ALA | 0 | -0.043 | -0.015 | 11.253 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | GLU | -1 | -0.924 | -0.958 | 11.294 | -0.574 | -0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLY | 0 | -0.027 | -0.004 | 9.906 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LEU | 0 | -0.057 | -0.018 | 5.696 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | SER | 0 | -0.044 | -0.038 | 3.759 | 0.127 | 0.381 | 0.004 | -0.036 | -0.221 | 0.000 |
32 | A | 32 | THR | 0 | -0.004 | -0.020 | 5.280 | -0.824 | -0.824 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | GLY | 0 | 0.044 | 0.006 | 8.020 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ILE | 0 | -0.039 | -0.017 | 10.451 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | LEU | 0 | -0.012 | -0.013 | 10.440 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | ASP | -1 | -0.780 | -0.862 | 12.887 | -0.523 | -0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | LEU | 0 | -0.008 | -0.019 | 15.706 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | THR | 0 | -0.003 | 0.001 | 17.991 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | ARG | 1 | 0.831 | 0.887 | 19.956 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | GLY | 0 | 0.014 | 0.020 | 22.813 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | GLU | -1 | -0.831 | -0.918 | 25.361 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | MET | 0 | -0.049 | -0.007 | 28.231 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | GLY | 0 | 0.009 | 0.008 | 29.032 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | SER | 0 | -0.078 | -0.037 | 27.950 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | LYS | 1 | 0.873 | 0.909 | 30.020 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | GLY | 0 | 0.017 | 0.026 | 31.256 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | THR | 0 | -0.053 | -0.061 | 31.529 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | PRO | 0 | 0.027 | -0.009 | 26.998 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | GLU | -1 | -0.805 | -0.876 | 26.349 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | GLU | -1 | -0.823 | -0.882 | 27.050 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | ARG | 1 | 0.824 | 0.891 | 24.426 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | GLU | -1 | -0.816 | -0.900 | 21.707 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | LYS | 1 | 0.811 | 0.890 | 22.328 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | GLU | -1 | -0.819 | -0.876 | 24.146 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | VAL | 0 | 0.037 | 0.022 | 18.568 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ALA | 0 | -0.020 | 0.013 | 19.346 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | GLU | -1 | -0.768 | -0.845 | 20.076 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | ALA | 0 | 0.014 | 0.006 | 20.895 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | SER | 0 | -0.014 | -0.039 | 16.020 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ARG | 1 | 0.784 | 0.863 | 16.367 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | ILE | 0 | -0.058 | -0.020 | 18.083 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | LEU | 0 | -0.041 | -0.020 | 15.187 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | GLY | 0 | 0.002 | 0.015 | 14.122 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | LEU | 0 | -0.066 | -0.029 | 11.593 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ASP | -1 | -0.773 | -0.854 | 8.108 | -0.845 | -0.845 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | PHE | 0 | -0.041 | -0.027 | 7.731 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | ARG | 1 | 0.747 | 0.818 | 9.874 | 0.613 | 0.613 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | GLY | 0 | 0.003 | 0.005 | 12.482 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | ASN | 0 | -0.047 | -0.048 | 13.382 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | LEU | 0 | -0.032 | -0.014 | 13.311 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLY | 0 | -0.024 | 0.005 | 17.031 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | PHE | 0 | -0.035 | -0.027 | 17.489 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | PRO | 0 | 0.017 | 0.011 | 22.168 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | ASP | -1 | -0.864 | -0.955 | 25.492 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | GLY | 0 | 0.011 | 0.002 | 26.318 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | GLY | 0 | -0.031 | -0.014 | 26.792 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | LEU | 0 | -0.057 | -0.008 | 20.929 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ALA | 0 | 0.006 | -0.021 | 23.530 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | ASP | -1 | -0.794 | -0.867 | 21.424 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | VAL | 0 | 0.002 | 0.001 | 23.171 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | PRO | 0 | -0.001 | -0.022 | 22.390 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | GLU | -1 | -0.847 | -0.905 | 21.078 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | GLN | 0 | 0.061 | 0.030 | 19.875 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ARG | 1 | 0.843 | 0.888 | 17.928 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | LEU | 0 | -0.014 | -0.005 | 16.515 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | LYS | 1 | 0.890 | 0.934 | 15.477 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | LEU | 0 | 0.023 | 0.024 | 12.395 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | ALA | 0 | 0.012 | 0.000 | 11.843 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | GLN | 0 | 0.006 | -0.002 | 11.040 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | ALA | 0 | -0.016 | -0.004 | 9.836 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | LEU | 0 | 0.008 | 0.009 | 7.354 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ARG | 1 | 0.832 | 0.915 | 6.257 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | ARG | 1 | 0.850 | 0.933 | 6.084 | 0.899 | 0.899 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | LEU | 0 | 0.014 | -0.004 | 3.825 | 0.050 | 0.579 | 0.003 | -0.168 | -0.363 | -0.001 |
95 | A | 95 | ARG | 1 | 0.904 | 0.967 | 2.152 | -12.857 | -10.016 | 4.706 | -3.838 | -3.709 | -0.018 |
96 | A | 96 | PRO | 0 | 0.008 | 0.019 | 2.655 | -2.798 | -0.747 | 1.805 | -1.577 | -2.279 | -0.019 |
97 | A | 97 | ARG | 1 | 0.858 | 0.899 | 2.696 | 3.406 | 3.869 | 1.965 | -0.447 | -1.980 | -0.001 |
98 | A | 98 | VAL | 0 | -0.019 | -0.011 | 5.642 | 0.671 | 0.671 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | VAL | 0 | 0.023 | 0.008 | 8.310 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | PHE | 0 | -0.003 | 0.000 | 10.943 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | ALA | 0 | 0.050 | 0.023 | 14.113 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | PRO | 0 | 0.026 | 0.019 | 16.814 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | LEU | 0 | -0.005 | 0.012 | 20.633 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | GLU | -1 | -0.792 | -0.865 | 23.098 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ALA | 0 | -0.009 | 0.005 | 25.030 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ASP | -1 | -0.736 | -0.871 | 26.849 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | ARG | 1 | 0.853 | 0.915 | 29.010 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | HIS | 0 | 0.015 | 0.011 | 27.239 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | PRO | 0 | 0.056 | 0.030 | 27.549 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | ASP | -1 | -0.731 | -0.884 | 24.244 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | HIS | 1 | 0.766 | 0.875 | 23.016 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | THR | 0 | 0.003 | -0.007 | 22.893 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | ALA | 0 | -0.027 | -0.006 | 23.756 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | ALA | 0 | 0.028 | 0.002 | 19.093 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | SER | 0 | -0.058 | -0.027 | 18.624 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ARG | 1 | 0.828 | 0.873 | 19.332 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | LEU | 0 | -0.012 | 0.007 | 17.931 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | ALA | 0 | 0.021 | 0.012 | 15.006 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | VAL | 0 | -0.003 | 0.001 | 14.943 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | ALA | 0 | -0.001 | -0.005 | 16.793 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | ALA | 0 | 0.005 | -0.001 | 13.717 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | VAL | 0 | 0.024 | 0.003 | 11.290 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | HIS | 0 | -0.018 | -0.001 | 13.161 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | LEU | 0 | -0.022 | -0.026 | 15.713 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | ALA | 0 | 0.024 | 0.023 | 10.268 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | GLY | 0 | 0.064 | 0.042 | 12.214 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | LEU | 0 | -0.039 | -0.020 | 13.491 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | ARG | 1 | 0.958 | 0.960 | 16.562 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | LYS | 1 | 0.938 | 0.961 | 17.481 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | ALA | 0 | 0.026 | 0.035 | 16.770 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | PRO | 0 | -0.034 | -0.013 | 18.227 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | LEU | 0 | -0.029 | -0.018 | 13.747 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | GLU | -1 | -0.917 | -0.949 | 13.998 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | GLY | 0 | 0.009 | 0.001 | 11.229 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | GLU | -1 | -0.914 | -0.962 | 9.411 | 0.803 | 0.803 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | PRO | 0 | -0.050 | -0.028 | 10.195 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | PHE | 0 | -0.034 | -0.011 | 5.016 | 0.494 | 0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | ARG | 1 | 0.867 | 0.936 | 8.721 | -0.395 | -0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | VAL | 0 | 0.016 | 0.018 | 7.763 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | GLU | -1 | -0.863 | -0.899 | 8.180 | -0.661 | -0.661 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | ARG | 1 | 0.811 | 0.883 | 10.029 | 0.763 | 0.763 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | LEU | 0 | 0.006 | 0.014 | 11.239 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | PHE | 0 | -0.036 | -0.017 | 13.540 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | PHE | 0 | -0.008 | -0.013 | 16.147 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | TYR | 0 | 0.018 | -0.018 | 17.553 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | PRO | 0 | -0.002 | 0.013 | 20.229 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | GLY | 0 | 0.049 | 0.030 | 24.055 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | ASN | 0 | -0.050 | -0.048 | 25.817 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | HIS | 0 | -0.002 | 0.013 | 29.204 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | PRO | 0 | -0.003 | -0.014 | 29.603 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | PHE | 0 | 0.001 | -0.007 | 26.393 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ALA | 0 | 0.030 | 0.012 | 28.036 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | PRO | 0 | -0.052 | -0.006 | 24.355 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | SER | 0 | 0.025 | 0.007 | 21.673 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | PHE | 0 | -0.035 | -0.016 | 16.146 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | LEU | 0 | -0.002 | 0.008 | 21.443 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | VAL | 0 | 0.024 | 0.022 | 16.029 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | LYS | 1 | 0.875 | 0.948 | 19.148 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | ILE | 0 | 0.030 | 0.010 | 18.111 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | SER | 0 | -0.047 | -0.071 | 20.573 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | ALA | 0 | -0.019 | 0.001 | 20.758 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | PHE | 0 | 0.052 | 0.032 | 17.555 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | ILE | 0 | -0.040 | -0.006 | 20.806 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | ASP | -1 | -0.798 | -0.908 | 23.544 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | GLN | 0 | -0.023 | -0.015 | 17.260 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | TRP | 0 | -0.069 | -0.029 | 20.597 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | GLU | -1 | -0.804 | -0.901 | 21.618 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | ALA | 0 | -0.001 | -0.001 | 23.924 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | ALA | 0 | -0.004 | -0.002 | 20.324 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | VAL | 0 | -0.014 | -0.005 | 22.298 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | LEU | 0 | -0.020 | -0.032 | 24.638 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | ALA | 0 | 0.005 | 0.020 | 24.341 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | TYR | 0 | -0.060 | -0.047 | 20.538 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | ARG | 1 | 0.981 | 0.989 | 27.430 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | SER | 0 | -0.030 | -0.012 | 29.366 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | GLN | 0 | -0.065 | -0.020 | 27.564 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | PHE | 0 | -0.032 | -0.031 | 26.460 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | THR | 0 | -0.082 | -0.046 | 32.022 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 186 | VAL | 0 | 0.010 | 0.003 | 29.150 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 187 | GLY | 0 | 0.067 | 0.026 | 32.206 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 188 | PRO | 0 | 0.055 | 0.029 | 32.671 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 189 | LYS | 1 | 0.837 | 0.879 | 33.446 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 190 | GLY | 0 | -0.033 | -0.007 | 32.091 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 191 | VAL | 0 | 0.022 | 0.016 | 27.962 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 192 | GLU | -1 | -0.749 | -0.857 | 29.682 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 193 | ALA | 0 | 0.008 | 0.009 | 31.840 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 194 | ARG | 1 | 0.859 | 0.924 | 25.164 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 195 | LYS | 1 | 0.836 | 0.909 | 27.053 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 196 | ALA | 0 | -0.008 | -0.008 | 28.560 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 197 | MET | 0 | -0.027 | -0.006 | 26.793 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 198 | ARG | 1 | 0.814 | 0.892 | 21.150 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 199 | ARG | 1 | 0.852 | 0.927 | 26.509 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 200 | TYR | 0 | -0.013 | -0.001 | 29.429 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 201 | TRP | 0 | 0.039 | -0.003 | 26.353 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 202 | GLY | 0 | 0.012 | 0.006 | 26.501 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 203 | ASN | 0 | 0.006 | 0.000 | 27.389 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 204 | TYR | 0 | -0.025 | -0.012 | 29.727 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 205 | LEU | 0 | -0.024 | -0.009 | 25.805 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 206 | GLY | 0 | -0.012 | 0.013 | 28.392 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 207 | VAL | 0 | -0.088 | -0.038 | 24.770 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 208 | ASP | -1 | -0.759 | -0.854 | 27.035 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 209 | TYR | 0 | 0.028 | -0.001 | 24.770 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 210 | ALA | 0 | -0.004 | -0.010 | 22.401 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 211 | GLU | -1 | -0.721 | -0.808 | 18.293 | -0.498 | -0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 212 | PRO | 0 | -0.033 | -0.017 | 20.920 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 213 | PHE | 0 | 0.012 | 0.003 | 16.879 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 214 | VAL | 0 | -0.011 | -0.012 | 20.191 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 215 | SER | 0 | 0.010 | -0.022 | 19.113 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 216 | PRO | 0 | -0.011 | 0.005 | 19.461 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 217 | LEU | 0 | -0.004 | 0.001 | 19.097 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 218 | PRO | 0 | 0.015 | 0.024 | 21.299 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 219 | VAL | 0 | 0.021 | 0.009 | 17.884 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 220 | LEU | 0 | -0.006 | -0.005 | 16.115 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 221 | TYR | 0 | 0.004 | 0.007 | 17.571 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 222 | VAL | 0 | 0.028 | 0.015 | 19.305 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 223 | PRO | 0 | 0.013 | 0.004 | 21.749 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 224 | TRP | 0 | 0.040 | 0.033 | 23.690 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 225 | SER | 0 | -0.078 | -0.040 | 19.276 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 226 | ARG | 1 | 0.988 | 0.984 | 20.069 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 227 | ALA | 0 | 0.037 | 0.032 | 18.645 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |