FMODB ID: YZ7M2
Calculation Name: 3AAZ-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3AAZ
Chain ID: A
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 | 226 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2435971.692466 |
---|---|
FMO2-HF: Nuclear repulsion | 2348798.430821 |
FMO2-HF: Total energy | -87173.261645 |
FMO2-MP2: Total energy | -87427.471917 |
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:GLN)
Summations of interaction energy for
fragment #1(A:1:GLN)
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. |
-0.057 | 4.058 | 0.579 | -1.826 | -2.867 | 0.004 |
Interaction energy analysis for fragmet #1(A:1:GLN)
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 | THR | 0 | 0.016 | 0.006 | 2.421 | -1.594 | 2.149 | 0.583 | -1.755 | -2.571 | 0.004 |
4 | A | 4 | LEU | 0 | -0.049 | -0.037 | 5.130 | -0.571 | -0.546 | -0.001 | -0.002 | -0.022 | 0.000 |
5 | A | 5 | LYS | 1 | 0.884 | 0.939 | 8.769 | 1.087 | 1.087 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | GLU | -1 | -0.749 | -0.869 | 11.169 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | SER | 0 | -0.058 | -0.031 | 14.982 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | GLY | 0 | 0.049 | 0.021 | 17.701 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | PRO | 0 | 0.000 | -0.002 | 21.518 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | THR | 0 | 0.012 | 0.005 | 22.353 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | LEU | 0 | -0.044 | -0.020 | 24.100 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | VAL | 0 | -0.016 | 0.002 | 27.963 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | LYS | 1 | 0.860 | 0.929 | 30.470 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | PRO | 0 | 0.038 | -0.001 | 34.251 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | THR | 0 | -0.007 | -0.005 | 36.156 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | GLN | 0 | 0.013 | 0.026 | 33.398 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | THR | 0 | 0.005 | -0.008 | 29.697 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | LEU | 0 | -0.010 | 0.019 | 24.440 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | THR | 0 | 0.010 | -0.007 | 25.010 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | LEU | 0 | -0.030 | -0.004 | 19.874 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | THR | 0 | 0.017 | 0.002 | 16.833 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | CYS | 0 | -0.084 | -0.019 | 13.561 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | THR | 0 | 0.023 | 0.019 | 11.435 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | PHE | 0 | 0.036 | 0.007 | 9.144 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | SER | 0 | -0.015 | -0.014 | 5.842 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | GLY | 0 | 0.061 | 0.032 | 4.613 | -0.393 | -0.358 | -0.001 | -0.049 | 0.016 | 0.000 |
27 | A | 27 | PHE | 0 | -0.025 | -0.019 | 5.303 | 0.794 | 0.898 | -0.001 | -0.007 | -0.096 | 0.000 |
28 | A | 28 | SER | 0 | 0.061 | 0.034 | 8.397 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | LEU | 0 | 0.017 | 0.007 | 12.193 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | ARG | 1 | 0.941 | 0.970 | 15.143 | 0.690 | 0.690 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | THR | 0 | -0.013 | -0.005 | 14.654 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | SER | 0 | -0.045 | -0.017 | 13.145 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ARG | 1 | 0.902 | 0.945 | 15.296 | 0.335 | 0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | VAL | 0 | -0.040 | -0.010 | 11.994 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | GLY | 0 | 0.014 | 0.015 | 15.463 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | VAL | 0 | -0.041 | -0.022 | 14.542 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | SER | 0 | 0.022 | -0.002 | 16.881 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | TRP | 0 | 0.003 | 0.003 | 17.498 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | ILE | 0 | -0.045 | -0.025 | 17.468 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ARG | 1 | 0.787 | 0.875 | 20.704 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | GLN | 0 | 0.025 | 0.011 | 21.095 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | PRO | 0 | 0.056 | 0.035 | 23.751 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | PRO | 0 | 0.025 | 0.006 | 26.114 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | GLY | 0 | 0.022 | 0.023 | 26.352 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | LYS | 1 | 0.859 | 0.932 | 26.691 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | ALA | 0 | 0.057 | 0.028 | 25.565 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | LEU | 0 | -0.014 | -0.007 | 19.685 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | GLU | -1 | -0.781 | -0.873 | 23.741 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | TRP | 0 | -0.030 | -0.021 | 21.495 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | LEU | 0 | 0.001 | 0.006 | 23.330 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | ALA | 0 | 0.028 | 0.005 | 23.335 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | HIS | 0 | -0.012 | 0.017 | 18.717 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ILE | 0 | -0.021 | 0.011 | 19.922 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | TYR | 0 | 0.027 | 0.009 | 20.097 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | TRP | 0 | 0.079 | 0.029 | 18.532 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ASP | -1 | -0.862 | -0.940 | 20.032 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | ASP | -1 | -0.785 | -0.859 | 23.269 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | ASP | -1 | -0.764 | -0.832 | 24.515 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | LYS | 1 | 0.752 | 0.844 | 24.794 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ARG | 1 | 0.787 | 0.867 | 25.664 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | TYR | 0 | 0.062 | 0.014 | 26.124 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | ASN | 0 | 0.025 | 0.026 | 27.776 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | PRO | 0 | 0.013 | -0.005 | 29.350 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | SER | 0 | -0.030 | -0.020 | 32.159 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | LEU | 0 | 0.025 | 0.003 | 29.185 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | LYS | 1 | 0.918 | 0.963 | 31.383 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | SER | 0 | -0.022 | -0.007 | 32.391 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | ARG | 1 | 0.833 | 0.908 | 31.970 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | LEU | 0 | 0.005 | -0.001 | 26.779 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | THR | 0 | -0.035 | -0.026 | 27.434 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | ILE | 0 | -0.017 | 0.012 | 20.657 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | SER | 0 | 0.000 | -0.014 | 22.736 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | LYS | 1 | 0.827 | 0.890 | 18.226 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | ASP | -1 | -0.733 | -0.817 | 19.045 | -0.571 | -0.571 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | THR | 0 | -0.019 | -0.023 | 17.537 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | SER | 0 | -0.068 | -0.044 | 17.655 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | LYS | 1 | 0.889 | 0.915 | 17.041 | 0.543 | 0.543 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ASN | 0 | -0.028 | -0.003 | 10.848 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | GLN | 0 | 0.009 | -0.016 | 13.278 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | VAL | 0 | 0.000 | 0.000 | 15.749 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | VAL | 0 | -0.012 | -0.008 | 17.752 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | LEU | 0 | -0.002 | -0.002 | 20.593 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | THR | 0 | 0.003 | 0.004 | 23.162 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | MET | 0 | -0.039 | -0.019 | 26.663 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | THR | 0 | 0.035 | 0.003 | 28.738 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | ASN | 0 | -0.030 | -0.005 | 32.376 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | MET | 0 | -0.034 | -0.003 | 28.240 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | ASP | -1 | -0.776 | -0.895 | 32.939 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | PRO | 0 | 0.009 | -0.007 | 32.866 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | VAL | 0 | -0.005 | 0.003 | 32.448 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | ASP | -1 | -0.766 | -0.841 | 29.325 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | THR | 0 | -0.033 | -0.002 | 27.928 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | ALA | 0 | 0.000 | -0.010 | 24.566 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | THR | 0 | -0.012 | 0.009 | 18.610 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | TYR | 0 | -0.012 | -0.024 | 20.491 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | TYR | 0 | 0.020 | -0.012 | 15.426 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 98 | ALA | 0 | 0.040 | 0.015 | 13.196 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 99 | ARG | 1 | 0.839 | 0.905 | 7.975 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 100 | ARG | 1 | 0.855 | 0.924 | 13.020 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 101 | GLY | 0 | 0.028 | 0.022 | 11.855 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 102 | PHE | 0 | -0.031 | -0.036 | 12.833 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 103 | TYR | 0 | -0.064 | -0.066 | 9.972 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 104 | GLY | 0 | 0.059 | 0.031 | 14.491 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 105 | ARG | 1 | 0.917 | 0.967 | 15.895 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 106 | LYS | 1 | 0.908 | 0.951 | 18.377 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 107 | TYR | 0 | -0.014 | -0.016 | 16.718 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 108 | GLU | -1 | -0.797 | -0.907 | 19.590 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 109 | VAL | 0 | 0.057 | 0.042 | 17.172 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 110 | ASN | 0 | 0.000 | 0.005 | 16.389 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 111 | HIS | 1 | 0.885 | 0.938 | 12.427 | -0.661 | -0.661 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 112 | PHE | 0 | 0.053 | 0.013 | 14.806 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 113 | ASP | -1 | -0.772 | -0.831 | 10.187 | 0.422 | 0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 114 | TYR | 0 | 0.022 | 0.022 | 4.327 | -0.725 | -0.517 | -0.001 | -0.013 | -0.194 | 0.000 |
114 | A | 115 | TRP | 0 | 0.047 | 0.007 | 9.129 | -0.407 | -0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 116 | GLY | 0 | 0.020 | 0.016 | 9.586 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 117 | GLN | 0 | -0.035 | -0.014 | 10.361 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 118 | GLY | 0 | 0.024 | 0.015 | 11.977 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 119 | THR | 0 | -0.049 | -0.033 | 15.422 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 120 | THR | 0 | -0.013 | 0.004 | 18.094 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 121 | VAL | 0 | -0.026 | -0.004 | 21.482 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 122 | THR | 0 | 0.021 | 0.007 | 24.579 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 123 | VAL | 0 | -0.007 | 0.001 | 28.072 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 124 | SER | 0 | 0.030 | 0.004 | 31.344 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 125 | SER | 0 | 0.049 | 0.016 | 34.152 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 126 | ALA | 0 | 0.018 | 0.034 | 34.625 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 127 | SER | 0 | 0.016 | -0.020 | 33.690 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 128 | THR | 0 | -0.010 | 0.001 | 28.803 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 129 | LYS | 1 | 0.843 | 0.924 | 30.993 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 130 | GLY | 0 | 0.064 | 0.042 | 29.011 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 131 | PRO | 0 | -0.035 | -0.019 | 26.934 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 132 | SER | 0 | -0.029 | -0.001 | 30.219 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 133 | VAL | 0 | 0.013 | -0.002 | 28.290 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 134 | PHE | 0 | 0.019 | -0.001 | 31.417 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 135 | PRO | 0 | 0.022 | 0.015 | 32.658 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 136 | LEU | 0 | -0.037 | -0.014 | 32.015 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 137 | ALA | 0 | 0.046 | 0.016 | 34.200 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 138 | PRO | 0 | 0.017 | 0.023 | 34.366 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 139 | SER | 0 | 0.015 | -0.006 | 36.605 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 140 | SER | 0 | 0.008 | 0.006 | 39.971 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 141 | LYS | 1 | 0.938 | 0.964 | 41.945 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 142 | SER | 0 | -0.023 | -0.004 | 36.387 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 143 | THR | 0 | 0.008 | -0.022 | 36.884 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 144 | SER | 0 | -0.011 | -0.007 | 37.924 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 145 | GLY | 0 | 0.022 | 0.015 | 38.308 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 146 | GLY | 0 | 0.027 | 0.019 | 38.326 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 147 | THR | 0 | -0.012 | 0.012 | 32.845 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 148 | ALA | 0 | -0.003 | -0.010 | 34.181 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 149 | ALA | 0 | 0.007 | 0.012 | 32.263 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 150 | LEU | 0 | -0.001 | 0.021 | 29.327 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 151 | GLY | 0 | 0.051 | 0.002 | 29.366 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 152 | CYS | 0 | -0.053 | 0.002 | 24.612 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 153 | LEU | 0 | 0.027 | 0.043 | 29.306 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 154 | VAL | 0 | -0.026 | -0.024 | 26.517 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 155 | LYS | 1 | 0.916 | 0.930 | 29.757 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 156 | ASP | -1 | -0.810 | -0.886 | 32.327 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 157 | TYR | 0 | -0.015 | -0.024 | 26.357 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 158 | PHE | 0 | 0.046 | 0.025 | 30.044 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 159 | PRO | 0 | 0.011 | 0.012 | 26.218 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 160 | GLU | -1 | -0.756 | -0.864 | 24.103 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 161 | PRO | 0 | -0.037 | -0.021 | 20.290 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 162 | VAL | 0 | -0.024 | -0.015 | 22.820 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 163 | THR | 0 | -0.048 | -0.023 | 17.340 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 164 | VAL | 0 | 0.037 | -0.006 | 20.206 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 165 | SER | 0 | -0.025 | 0.002 | 18.072 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 166 | TRP | 0 | 0.013 | -0.003 | 20.083 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 167 | ASN | 0 | 0.013 | -0.018 | 20.827 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 168 | SER | 0 | -0.032 | -0.015 | 20.724 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 169 | GLY | 0 | 0.023 | 0.017 | 16.996 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 170 | ALA | 0 | -0.069 | -0.024 | 15.384 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 171 | LEU | 0 | 0.061 | 0.045 | 17.367 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 172 | THR | 0 | 0.020 | -0.019 | 17.987 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 173 | SER | 0 | -0.007 | 0.008 | 20.880 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 174 | GLY | 0 | 0.032 | 0.011 | 23.094 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 175 | VAL | 0 | -0.058 | -0.014 | 21.639 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 176 | HIS | 0 | 0.011 | 0.007 | 23.439 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 177 | THR | 0 | -0.001 | 0.000 | 21.984 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 178 | PHE | 0 | 0.004 | 0.013 | 24.292 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 179 | PRO | 0 | 0.020 | -0.009 | 25.613 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 180 | ALA | 0 | -0.001 | 0.002 | 26.763 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 181 | VAL | 0 | -0.021 | -0.005 | 28.731 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 182 | LEU | 0 | -0.030 | -0.011 | 32.273 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 183 | GLN | 0 | 0.019 | 0.002 | 34.106 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 184 | SER | 0 | 0.033 | 0.003 | 37.051 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 185 | SER | 0 | -0.014 | -0.004 | 38.201 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 186 | GLY | 0 | 0.015 | 0.014 | 37.219 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 187 | LEU | 0 | -0.066 | -0.022 | 33.872 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 188 | TYR | 0 | 0.017 | 0.004 | 29.468 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 189 | SER | 0 | -0.016 | -0.016 | 31.186 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 190 | LEU | 0 | 0.002 | 0.032 | 24.743 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 191 | SER | 0 | -0.003 | -0.021 | 28.785 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 192 | SER | 0 | -0.024 | -0.005 | 24.015 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 193 | VAL | 0 | 0.031 | 0.005 | 26.759 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 194 | VAL | 0 | 0.005 | 0.005 | 25.512 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 195 | THR | 0 | -0.006 | -0.002 | 27.636 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 196 | VAL | 0 | -0.014 | -0.007 | 28.459 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 197 | PRO | 0 | 0.076 | 0.028 | 30.333 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 198 | SER | 0 | 0.001 | -0.013 | 33.579 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 199 | SER | 0 | -0.046 | -0.022 | 36.810 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 200 | SER | 0 | 0.046 | 0.021 | 32.731 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 201 | LEU | 0 | -0.047 | -0.017 | 34.131 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 202 | GLY | 0 | 0.010 | -0.008 | 34.820 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 203 | THR | 0 | -0.009 | 0.005 | 34.220 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 204 | GLN | 0 | -0.014 | 0.003 | 28.827 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 205 | THR | 0 | -0.004 | 0.006 | 29.230 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 206 | TYR | 0 | 0.013 | 0.007 | 27.627 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 207 | ILE | 0 | 0.005 | -0.005 | 24.968 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 209 | ASN | 0 | -0.016 | -0.031 | 20.977 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 210 | VAL | 0 | 0.013 | 0.009 | 21.794 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 211 | ASN | 0 | -0.021 | -0.027 | 18.073 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 212 | HIS | 0 | 0.025 | 0.030 | 21.504 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 213 | LYS | 1 | 0.997 | 0.986 | 16.960 | 0.394 | 0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 214 | PRO | 0 | 0.004 | 0.012 | 21.733 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 215 | SER | 0 | -0.007 | -0.020 | 24.684 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 216 | ASN | 0 | -0.076 | -0.036 | 23.439 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 217 | THR | 0 | 0.024 | 0.020 | 24.711 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 218 | LYS | 1 | 0.864 | 0.923 | 20.405 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 219 | VAL | 0 | -0.016 | -0.014 | 24.740 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 220 | ASP | -1 | -0.796 | -0.870 | 23.533 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 221 | LYS | 1 | 0.846 | 0.917 | 26.555 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 222 | LYS | 1 | 0.878 | 0.936 | 28.992 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 223 | VAL | 0 | -0.022 | -0.017 | 30.036 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 224 | GLU | -1 | -0.829 | -0.906 | 32.533 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 225 | PRO | 0 | 0.027 | 0.015 | 35.643 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 226 | LYS | 1 | 0.939 | 0.972 | 38.569 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 227 | SER | 0 | 0.003 | -0.011 | 41.844 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 228 | CYS | 0 | 0.017 | 0.025 | 44.479 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |