FMODB ID: MM57Z
Calculation Name: 7ME0-E-EM89
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 7ME0
Chain ID: E
Base Structure: ElectronMicroscopy
Registration Date: 2021-05-07
Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptHLSideSolv |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | Waters within average of the temperature factors of receptor. |
Procedure | Auto-FMO protocol ver. 1.20200406 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 347 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613 |
Total energy (hartree)
FMO2-HF: Electronic energy | -5260465.346238 |
---|---|
FMO2-HF: Nuclear repulsion | 5124384.75122 |
FMO2-HF: Total energy | -136080.595018 |
FMO2-MP2: Total energy | -136478.710554 |
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(E:-1:ALA )
Summations of interaction energy for
fragment #1(E:-1: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. |
-2.589 | -1.306 | -0.018 | -0.493 | -0.771 | 0.002 |
Interaction energy analysis for fragmet #1(E:-1: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 | E | 1 | SER | 0 | 0.022 | 0.016 | 3.795 | -0.304 | 0.972 | -0.017 | -0.492 | -0.767 | 0.002 |
4 | E | 2 | LEU | 0 | 0.045 | 0.021 | 5.962 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | E | 3 | GLU | -1 | -0.842 | -0.932 | 9.035 | -0.894 | -0.894 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | E | 4 | ASN | 0 | -0.040 | -0.025 | 6.190 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | E | 5 | VAL | 0 | -0.022 | -0.015 | 8.244 | 0.374 | 0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | E | 6 | ALA | 0 | 0.035 | 0.017 | 10.186 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | E | 7 | PHE | 0 | 0.011 | 0.021 | 10.687 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | E | 8 | ASN | 0 | -0.029 | -0.021 | 8.557 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | E | 9 | VAL | 0 | -0.001 | 0.005 | 12.394 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | E | 10 | VAL | 0 | -0.007 | -0.001 | 15.465 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | E | 11 | ASN | 0 | -0.085 | -0.040 | 14.662 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | E | 12 | LYS | 1 | 0.833 | 0.909 | 14.193 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | E | 13 | GLY | 0 | 0.013 | 0.029 | 17.315 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | E | 14 | HIS | 1 | 0.762 | 0.857 | 15.600 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | E | 15 | PHE | 0 | 0.028 | -0.003 | 6.461 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | E | 16 | ASP | -1 | -0.873 | -0.942 | 11.523 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | E | 17 | GLY | 0 | -0.011 | 0.016 | 7.673 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | E | 18 | GLN | 0 | -0.010 | -0.001 | 8.442 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | E | 19 | GLN | 0 | -0.004 | 0.002 | 4.665 | -0.957 | -0.950 | -0.001 | -0.001 | -0.004 | 0.000 |
22 | E | 20 | GLY | 0 | 0.036 | 0.012 | 7.861 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | E | 21 | GLU | -1 | -0.847 | -0.935 | 6.902 | -2.594 | -2.594 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | E | 22 | VAL | 0 | -0.003 | -0.003 | 10.602 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | E | 23 | PRO | 0 | 0.008 | 0.002 | 13.416 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | E | 24 | VAL | 0 | 0.022 | 0.016 | 13.660 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | E | 25 | SER | 0 | -0.015 | -0.005 | 16.274 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | E | 26 | ILE | 0 | -0.013 | -0.004 | 15.473 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | E | 27 | ILE | 0 | 0.005 | -0.005 | 19.605 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | E | 28 | ASN | 0 | -0.024 | -0.017 | 23.315 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | E | 29 | ASN | 0 | 0.046 | 0.029 | 22.499 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | E | 30 | THR | 0 | 0.050 | 0.044 | 22.627 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | E | 31 | VAL | 0 | -0.053 | -0.019 | 16.670 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | E | 32 | TYR | 0 | -0.001 | -0.008 | 19.708 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | E | 33 | THR | 0 | -0.012 | -0.012 | 17.191 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | E | 34 | LYS | 1 | 0.816 | 0.908 | 19.160 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | E | 35 | VAL | 0 | -0.003 | -0.002 | 20.452 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | E | 36 | ASP | -1 | -0.881 | -0.948 | 22.936 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | E | 37 | GLY | 0 | -0.043 | -0.024 | 24.126 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | E | 38 | VAL | 0 | -0.022 | -0.013 | 25.327 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | E | 39 | ASP | -1 | -0.878 | -0.927 | 23.018 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | E | 40 | VAL | 0 | -0.010 | -0.005 | 23.048 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | E | 41 | GLU | -1 | -0.855 | -0.937 | 22.337 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | E | 42 | LEU | 0 | -0.068 | -0.036 | 17.298 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | E | 43 | PHE | 0 | -0.005 | -0.019 | 19.526 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | E | 44 | GLU | -1 | -0.776 | -0.868 | 21.471 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | E | 45 | ASN | 0 | -0.066 | -0.041 | 21.429 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | E | 46 | LYS | 1 | 0.863 | 0.933 | 23.229 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | E | 47 | THR | 0 | -0.053 | -0.024 | 22.009 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | E | 48 | THR | 0 | -0.008 | -0.014 | 24.580 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | E | 49 | LEU | 0 | -0.026 | -0.002 | 18.501 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | E | 50 | PRO | 0 | 0.040 | 0.013 | 17.549 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | E | 51 | VAL | 0 | 0.058 | 0.038 | 18.309 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | E | 52 | ASN | 0 | 0.025 | 0.005 | 12.499 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | E | 53 | VAL | 0 | 0.010 | 0.006 | 13.997 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | E | 54 | ALA | 0 | 0.009 | 0.009 | 15.076 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | E | 55 | PHE | 0 | 0.040 | 0.021 | 13.970 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | E | 56 | GLU | -1 | -0.817 | -0.900 | 9.265 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | E | 57 | LEU | 0 | -0.017 | -0.023 | 13.153 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | E | 58 | TRP | 0 | 0.058 | 0.030 | 15.385 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | E | 59 | ALA | 0 | -0.023 | -0.004 | 13.462 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | E | 60 | LYS | 1 | 0.764 | 0.837 | 8.330 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | E | 61 | ARG | 1 | 0.833 | 0.948 | 14.405 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | E | 62 | ASN | 0 | 0.008 | -0.002 | 17.839 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | E | 63 | ILE | 0 | -0.010 | 0.002 | 18.899 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | E | 64 | LYS | 1 | 0.919 | 0.956 | 20.260 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | E | 65 | PRO | 0 | 0.031 | 0.012 | 23.624 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | E | 66 | VAL | 0 | 0.016 | 0.019 | 23.750 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | E | 67 | PRO | 0 | 0.017 | 0.013 | 27.082 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | E | 68 | GLU | -1 | -0.767 | -0.841 | 28.676 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | E | 69 | VAL | 0 | 0.039 | 0.007 | 27.056 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | E | 70 | LYS | 1 | 0.921 | 0.974 | 29.669 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | E | 71 | ILE | 0 | -0.014 | 0.000 | 32.288 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | E | 72 | LEU | 0 | -0.007 | -0.009 | 26.295 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | E | 73 | ASN | 0 | 0.012 | 0.001 | 29.857 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | E | 74 | ASN | 0 | -0.060 | -0.022 | 31.858 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | E | 75 | LEU | 0 | -0.042 | -0.014 | 32.147 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | E | 76 | GLY | 0 | -0.007 | 0.010 | 31.944 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | E | 77 | VAL | 0 | -0.043 | -0.026 | 25.747 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | E | 78 | ASP | -1 | -0.818 | -0.897 | 25.842 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | E | 79 | ILE | 0 | -0.045 | -0.023 | 19.094 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | E | 80 | ALA | 0 | 0.008 | 0.015 | 20.216 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | E | 81 | ALA | 0 | -0.005 | -0.001 | 18.835 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | E | 82 | ASN | 0 | -0.078 | -0.039 | 13.652 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | E | 83 | THR | 0 | 0.019 | 0.004 | 15.748 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | E | 84 | VAL | 0 | 0.045 | 0.031 | 15.466 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | E | 85 | ILE | 0 | -0.006 | 0.003 | 18.213 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | E | 86 | TRP | 0 | 0.027 | 0.008 | 19.145 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | E | 87 | ASP | -1 | -0.808 | -0.898 | 22.759 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | E | 88 | TYR | 0 | 0.040 | 0.003 | 23.270 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | E | 89 | LYS | 1 | 0.846 | 0.932 | 27.924 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | E | 90 | ARG | 1 | 0.828 | 0.889 | 25.661 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | E | 91 | ASP | -1 | -0.890 | -0.929 | 25.597 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | E | 92 | ALA | 0 | 0.013 | -0.009 | 23.306 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | E | 93 | PRO | 0 | -0.011 | 0.010 | 19.832 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | E | 94 | ALA | 0 | -0.010 | -0.016 | 21.987 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | E | 95 | HIS | 0 | -0.011 | 0.006 | 21.679 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | E | 96 | ILE | 0 | 0.001 | 0.002 | 21.213 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | E | 97 | SER | 0 | -0.014 | -0.004 | 18.226 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | E | 98 | THR | 0 | 0.031 | -0.006 | 14.189 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | E | 99 | ILE | 0 | 0.017 | 0.000 | 15.596 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | E | 100 | GLY | 0 | -0.037 | -0.029 | 11.527 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | E | 101 | VAL | 0 | -0.087 | -0.044 | 11.136 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | E | 102 | CYS | 0 | 0.004 | 0.013 | 9.575 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | E | 103 | SER | 0 | -0.005 | -0.003 | 8.109 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | E | 104 | MET | 0 | -0.044 | -0.037 | 9.943 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | E | 105 | THR | 0 | 0.035 | -0.005 | 13.020 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | E | 106 | ASP | -1 | -0.836 | -0.858 | 11.255 | 0.603 | 0.603 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | E | 107 | ILE | 0 | 0.028 | 0.022 | 14.331 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | E | 108 | ALA | 0 | -0.005 | -0.002 | 15.736 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | E | 109 | LYS | 1 | 0.811 | 0.882 | 8.784 | -0.976 | -0.976 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | E | 110 | LYS | 1 | 0.914 | 0.949 | 13.575 | -0.617 | -0.617 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | E | 111 | PRO | 0 | 0.090 | 0.031 | 16.660 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | E | 112 | THR | 0 | -0.029 | -0.011 | 19.980 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | E | 113 | GLU | -1 | -0.834 | -0.902 | 16.211 | 0.474 | 0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | E | 114 | THR | 0 | 0.031 | -0.006 | 20.997 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | E | 115 | ILE | 0 | 0.000 | 0.003 | 19.889 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | E | 116 | CYS | 0 | 0.007 | 0.005 | 20.201 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | E | 117 | ALA | 0 | -0.018 | 0.017 | 23.145 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | E | 118 | PRO | 0 | -0.032 | -0.039 | 26.233 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | E | 119 | LEU | 0 | -0.008 | 0.016 | 23.203 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | E | 120 | THR | 0 | -0.022 | -0.008 | 26.990 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | E | 121 | VAL | 0 | -0.024 | -0.012 | 22.025 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | E | 122 | PHE | 0 | 0.006 | -0.003 | 22.954 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | E | 123 | PHE | 0 | 0.015 | -0.017 | 22.287 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | E | 124 | ASP | -1 | -0.745 | -0.857 | 22.529 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | E | 125 | GLY | 0 | -0.021 | -0.029 | 23.793 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | E | 126 | ARG | 1 | 0.684 | 0.808 | 24.479 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | E | 127 | VAL | 0 | -0.045 | -0.010 | 18.711 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | E | 128 | ASP | -1 | -0.897 | -0.956 | 20.634 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | E | 129 | GLY | 0 | 0.041 | 0.023 | 20.615 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | E | 130 | GLN | 0 | -0.004 | -0.009 | 18.974 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | E | 131 | VAL | 0 | 0.027 | 0.016 | 23.429 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | E | 132 | ASP | -1 | -0.837 | -0.917 | 25.970 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | E | 133 | LEU | 0 | -0.018 | 0.004 | 20.012 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | E | 134 | PHE | 0 | 0.013 | 0.009 | 24.581 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | E | 135 | ARG | 1 | 0.811 | 0.894 | 27.246 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | E | 136 | ASN | 0 | -0.080 | -0.058 | 26.500 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | E | 137 | ALA | 0 | -0.010 | 0.027 | 25.900 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | E | 138 | ARG | 1 | 0.828 | 0.916 | 27.620 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | E | 139 | ASN | 0 | 0.038 | 0.029 | 28.779 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | E | 140 | GLY | 0 | 0.045 | 0.018 | 27.751 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | E | 141 | VAL | 0 | -0.022 | -0.015 | 27.795 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | E | 142 | LEU | 0 | -0.045 | -0.012 | 27.157 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | E | 143 | ILE | 0 | 0.022 | 0.022 | 26.973 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | E | 144 | THR | 0 | -0.003 | -0.015 | 28.409 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | E | 145 | GLU | -1 | -0.803 | -0.923 | 29.285 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | E | 146 | GLY | 0 | -0.011 | 0.003 | 31.978 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | E | 147 | SER | 0 | -0.008 | 0.007 | 34.591 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | E | 148 | VAL | 0 | 0.041 | 0.028 | 31.419 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | E | 149 | LYS | 1 | 0.924 | 0.948 | 34.499 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | E | 150 | GLY | 0 | 0.028 | 0.008 | 36.252 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | E | 151 | LEU | 0 | -0.010 | 0.008 | 33.687 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | E | 152 | GLN | 0 | 0.010 | 0.002 | 37.892 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | E | 153 | PRO | 0 | -0.035 | -0.006 | 37.318 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | E | 154 | SER | 0 | 0.039 | 0.043 | 37.330 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | E | 155 | VAL | 0 | 0.017 | 0.010 | 37.300 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | E | 156 | GLY | 0 | 0.051 | 0.027 | 36.297 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | E | 157 | PRO | 0 | -0.003 | 0.009 | 35.426 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | E | 158 | LYS | 1 | 0.973 | 0.991 | 36.751 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | E | 159 | GLN | 0 | -0.011 | 0.012 | 35.536 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | E | 160 | ALA | 0 | -0.018 | -0.006 | 30.404 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | E | 161 | SER | 0 | 0.004 | -0.002 | 28.443 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | E | 162 | LEU | 0 | 0.014 | 0.001 | 25.624 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | E | 163 | ASN | 0 | -0.051 | -0.038 | 23.044 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | E | 164 | GLY | 0 | 0.053 | 0.025 | 25.622 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | E | 165 | VAL | 0 | -0.008 | 0.014 | 28.196 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | E | 166 | THR | 0 | -0.061 | -0.050 | 31.057 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | E | 167 | LEU | 0 | -0.021 | -0.005 | 31.227 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | E | 168 | ILE | 0 | 0.005 | -0.010 | 34.448 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | E | 169 | GLY | 0 | -0.038 | -0.019 | 33.956 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | E | 170 | GLU | -1 | -0.935 | -0.960 | 34.806 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | E | 171 | ALA | 0 | -0.024 | -0.020 | 32.676 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | E | 172 | VAL | 0 | -0.053 | -0.024 | 28.689 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | E | 173 | LYS | 1 | 0.955 | 0.981 | 31.022 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | E | 174 | THR | 0 | 0.022 | -0.005 | 30.904 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | E | 175 | GLN | 0 | -0.050 | -0.012 | 32.805 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | E | 176 | PHE | 0 | -0.046 | -0.021 | 29.230 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | E | 177 | ASN | 0 | -0.031 | -0.030 | 33.460 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | E | 178 | TYR | 0 | 0.032 | -0.004 | 31.832 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | E | 179 | TYR | 0 | 0.012 | -0.001 | 32.381 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | E | 180 | LYS | 1 | 0.928 | 0.947 | 32.217 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | E | 181 | LYS | 1 | 0.816 | 0.932 | 31.031 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | E | 182 | VAL | 0 | 0.050 | 0.018 | 32.524 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | E | 183 | ASP | -1 | -0.827 | -0.917 | 33.462 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | E | 184 | GLY | 0 | -0.048 | -0.027 | 33.262 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | E | 185 | VAL | 0 | -0.055 | -0.015 | 34.210 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | E | 186 | VAL | 0 | -0.031 | -0.026 | 35.067 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | E | 187 | GLN | 0 | -0.023 | -0.016 | 36.666 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | E | 188 | GLN | 0 | -0.023 | -0.018 | 38.633 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | E | 189 | LEU | 0 | -0.044 | -0.017 | 36.084 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | E | 190 | PRO | 0 | 0.016 | 0.009 | 40.226 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | E | 191 | GLU | -1 | -0.910 | -0.949 | 42.508 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | E | 192 | THR | 0 | -0.051 | -0.042 | 40.562 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | E | 193 | TYR | 0 | 0.000 | -0.008 | 44.071 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | E | 194 | PHE | 0 | -0.001 | -0.002 | 38.386 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | E | 195 | THR | 0 | -0.063 | -0.055 | 39.732 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | E | 196 | GLN | 0 | -0.048 | -0.020 | 40.079 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | E | 197 | SER | 0 | -0.063 | -0.084 | 36.426 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | E | 198 | ARG | 1 | 0.744 | 0.861 | 38.295 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | E | 199 | ASN | 0 | 0.044 | 0.016 | 38.911 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | E | 200 | LEU | 0 | -0.017 | 0.000 | 40.952 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | E | 201 | GLN | 0 | 0.012 | 0.010 | 42.073 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | E | 202 | GLU | -1 | -0.938 | -0.971 | 39.179 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | E | 203 | PHE | 0 | -0.036 | -0.009 | 43.163 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | E | 204 | LYS | 1 | 0.955 | 0.967 | 40.456 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | E | 205 | PRO | 0 | -0.030 | -0.008 | 45.744 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | E | 206 | ARG | 1 | 0.830 | 0.902 | 39.864 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | E | 207 | SER | 0 | -0.021 | -0.044 | 47.275 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | E | 208 | GLN | 0 | 0.019 | -0.004 | 50.727 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | E | 209 | MET | 0 | 0.014 | 0.031 | 54.103 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | E | 210 | GLU | -1 | -0.723 | -0.856 | 48.514 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | E | 211 | ILE | 0 | -0.005 | -0.005 | 51.635 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | E | 212 | ASP | -1 | -0.742 | -0.826 | 53.973 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | E | 213 | PHE | 0 | -0.014 | 0.002 | 53.856 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | E | 214 | LEU | 0 | -0.027 | -0.027 | 50.286 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | E | 215 | GLU | -1 | -1.001 | -1.001 | 54.967 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | E | 216 | LEU | 0 | -0.044 | -0.007 | 57.908 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | E | 217 | ALA | 0 | 0.003 | 0.002 | 60.189 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | E | 218 | MET | 0 | -0.019 | -0.013 | 61.178 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | E | 219 | ASP | -1 | -0.884 | -0.946 | 62.818 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | E | 220 | GLU | -1 | -0.793 | -0.894 | 64.216 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | E | 221 | PHE | 0 | -0.027 | -0.016 | 57.066 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | E | 222 | ILE | 0 | -0.051 | -0.031 | 61.632 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | E | 223 | GLU | -1 | -0.859 | -0.919 | 63.678 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | E | 224 | ARG | 1 | 0.824 | 0.908 | 61.108 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | E | 225 | TYR | 0 | -0.044 | -0.055 | 58.822 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | E | 226 | LYS | 1 | 0.807 | 0.910 | 62.524 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | E | 227 | LEU | 0 | -0.039 | -0.024 | 58.995 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | E | 228 | GLU | -1 | -0.831 | -0.924 | 63.170 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | E | 229 | GLY | 0 | -0.044 | -0.016 | 65.717 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | E | 230 | TYR | 0 | 0.003 | -0.035 | 60.308 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | E | 231 | ALA | 0 | 0.042 | 0.034 | 60.209 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | E | 232 | PHE | 0 | 0.073 | 0.025 | 55.733 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | E | 233 | GLU | -1 | -0.838 | -0.933 | 58.755 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | E | 234 | HIS | 0 | -0.017 | 0.002 | 59.439 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | E | 235 | ILE | 0 | -0.026 | -0.023 | 54.657 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | E | 236 | VAL | 0 | -0.065 | -0.033 | 53.520 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | E | 237 | TYR | 0 | 0.020 | -0.008 | 54.626 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | E | 238 | GLY | 0 | -0.012 | 0.022 | 56.355 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | E | 239 | ASP | -1 | -0.815 | -0.877 | 57.122 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | E | 240 | PHE | 0 | 0.019 | -0.004 | 54.990 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | E | 241 | SER | 0 | -0.055 | -0.055 | 60.181 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | E | 242 | HIS | 1 | 0.834 | 0.912 | 62.022 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | E | 243 | SER | 0 | 0.056 | 0.036 | 60.628 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | E | 244 | GLN | 0 | -0.024 | -0.006 | 56.774 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | E | 245 | LEU | 0 | 0.012 | 0.009 | 53.382 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | E | 246 | GLY | 0 | -0.010 | -0.011 | 56.629 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | E | 247 | GLY | 0 | 0.004 | -0.011 | 55.627 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | E | 248 | LEU | 0 | -0.001 | -0.004 | 51.744 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | E | 249 | HIS | 0 | -0.019 | -0.016 | 50.075 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | E | 250 | LEU | 0 | 0.004 | 0.004 | 48.832 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | E | 251 | LEU | 0 | -0.006 | 0.001 | 43.257 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | E | 252 | ILE | 0 | 0.016 | 0.011 | 47.418 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | E | 253 | GLY | 0 | 0.037 | 0.024 | 49.741 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | E | 254 | LEU | 0 | 0.008 | 0.006 | 47.296 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | E | 255 | ALA | 0 | 0.039 | 0.008 | 47.865 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | E | 256 | LYS | 1 | 0.785 | 0.894 | 49.618 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | E | 257 | ARG | 1 | 0.836 | 0.898 | 53.087 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | E | 258 | PHE | 0 | 0.008 | 0.006 | 46.923 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | E | 259 | LYS | 1 | 0.852 | 0.928 | 51.460 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | E | 260 | GLU | -1 | -0.943 | -0.947 | 52.749 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | E | 261 | SER | 0 | 0.012 | -0.019 | 54.694 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | E | 262 | PRO | 0 | -0.050 | -0.008 | 50.218 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | E | 263 | PHE | 0 | -0.036 | -0.017 | 48.427 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | E | 264 | GLU | -1 | -0.938 | -0.967 | 46.627 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | E | 265 | LEU | 0 | -0.056 | -0.029 | 44.103 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | E | 266 | GLU | -1 | -0.868 | -0.939 | 42.932 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | E | 267 | ASP | -1 | -0.838 | -0.928 | 38.474 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | E | 268 | PHE | 0 | 0.005 | 0.000 | 39.263 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | E | 269 | ILE | 0 | -0.056 | -0.021 | 36.603 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | E | 270 | PRO | 0 | 0.023 | 0.024 | 34.221 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | E | 271 | MET | 0 | -0.007 | -0.012 | 32.766 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | E | 272 | ASP | -1 | -0.795 | -0.903 | 32.242 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | E | 273 | SER | 0 | -0.039 | -0.033 | 34.182 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | E | 274 | THR | 0 | -0.005 | -0.017 | 37.076 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | E | 275 | VAL | 0 | -0.018 | -0.008 | 39.736 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | E | 276 | LYS | 1 | 0.788 | 0.897 | 37.054 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | E | 277 | ASN | 0 | 0.022 | 0.005 | 41.842 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | E | 278 | TYR | 0 | 0.011 | 0.007 | 40.427 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | E | 279 | PHE | 0 | 0.104 | 0.051 | 45.190 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | E | 280 | ILE | 0 | -0.043 | -0.011 | 47.475 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | E | 281 | THR | 0 | 0.049 | 0.015 | 49.728 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | E | 282 | ASP | -1 | -0.782 | -0.857 | 52.029 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | E | 283 | ALA | 0 | 0.011 | 0.000 | 53.410 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | E | 284 | GLN | 0 | -0.079 | -0.016 | 55.360 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | E | 285 | THR | 0 | -0.038 | -0.061 | 58.503 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | E | 286 | GLY | 0 | -0.009 | 0.000 | 57.675 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | E | 287 | SER | 0 | -0.074 | -0.036 | 57.796 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | E | 288 | SER | 0 | 0.017 | -0.004 | 53.484 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | E | 289 | LYS | 1 | 0.842 | 0.929 | 51.828 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | E | 290 | CYS | 0 | -0.037 | -0.008 | 50.234 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | E | 291 | VAL | 0 | 0.028 | 0.015 | 46.719 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | E | 292 | CYS | 0 | -0.048 | -0.008 | 47.984 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | E | 293 | SER | 0 | 0.023 | 0.021 | 46.289 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | E | 294 | VAL | 0 | -0.016 | -0.006 | 45.047 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | E | 295 | ILE | 0 | 0.012 | 0.009 | 43.700 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | E | 296 | ASP | -1 | -0.756 | -0.884 | 42.555 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | E | 297 | LEU | 0 | 0.022 | 0.013 | 43.740 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | E | 298 | LEU | 0 | -0.019 | -0.004 | 46.234 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | E | 299 | LEU | 0 | -0.016 | -0.007 | 47.821 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | E | 300 | ASP | -1 | -0.776 | -0.881 | 51.320 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | E | 301 | ASP | -1 | -0.845 | -0.922 | 47.090 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | E | 302 | PHE | 0 | -0.029 | -0.015 | 50.534 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | E | 303 | VAL | 0 | 0.001 | -0.004 | 51.908 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | E | 304 | GLU | -1 | -0.879 | -0.916 | 52.457 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | E | 305 | ILE | 0 | -0.002 | 0.019 | 49.180 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | E | 306 | ILE | 0 | -0.034 | -0.014 | 53.844 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | E | 307 | LYS | 1 | 0.844 | 0.916 | 56.704 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | E | 308 | SER | 0 | -0.085 | -0.032 | 55.573 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | E | 309 | GLN | 0 | -0.035 | -0.019 | 55.001 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | E | 310 | ASP | -1 | -0.838 | -0.919 | 59.071 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | E | 311 | LEU | 0 | 0.019 | -0.021 | 61.830 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | E | 312 | SER | 0 | -0.017 | -0.020 | 64.203 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | E | 313 | VAL | 0 | -0.093 | -0.037 | 61.883 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | E | 314 | VAL | 0 | 0.040 | 0.032 | 64.526 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | E | 315 | SER | 0 | -0.002 | -0.018 | 60.352 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | E | 316 | LYS | 1 | 0.833 | 0.930 | 58.093 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | E | 317 | VAL | 0 | 0.002 | -0.010 | 51.745 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | E | 318 | VAL | 0 | -0.026 | -0.012 | 52.528 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | E | 319 | LYS | 1 | 0.880 | 0.942 | 48.098 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | E | 320 | VAL | 0 | 0.032 | 0.018 | 47.623 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | E | 321 | THR | 0 | -0.001 | -0.014 | 43.063 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | E | 322 | ILE | 0 | -0.004 | -0.012 | 42.224 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | E | 323 | ASP | -1 | -0.794 | -0.857 | 37.805 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | E | 324 | TYR | 0 | -0.027 | -0.035 | 35.989 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | E | 325 | THR | 0 | 0.021 | 0.010 | 38.773 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | E | 326 | GLU | -1 | -0.855 | -0.893 | 40.705 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | E | 327 | ILE | 0 | -0.010 | -0.006 | 41.906 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | E | 328 | SER | 0 | -0.023 | -0.008 | 45.618 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | E | 329 | PHE | 0 | 0.062 | 0.028 | 47.908 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | E | 330 | MET | 0 | -0.047 | 0.002 | 51.543 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | E | 331 | LEU | 0 | -0.025 | -0.012 | 54.674 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | E | 332 | TRP | 0 | 0.011 | 0.007 | 57.584 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | E | 333 | CYS | 0 | -0.039 | 0.021 | 61.100 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | E | 334 | LYS | 1 | 0.820 | 0.903 | 64.094 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | E | 335 | ASP | -1 | -0.832 | -0.923 | 67.690 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | E | 336 | GLY | 0 | 0.000 | 0.008 | 68.322 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | E | 337 | HIS | 1 | 0.847 | 0.928 | 65.908 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | E | 338 | VAL | 0 | 0.051 | 0.024 | 59.530 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | E | 339 | GLU | -1 | -0.908 | -0.945 | 62.808 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | E | 340 | THR | 0 | -0.013 | -0.026 | 57.498 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | E | 341 | PHE | 0 | 0.071 | 0.003 | 52.826 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | E | 342 | TYR | 0 | 0.013 | 0.029 | 51.949 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | E | 343 | PRO | 0 | 0.013 | 0.010 | 47.415 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | E | 344 | LYS | 1 | 0.891 | 0.929 | 48.877 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | E | 345 | LEU | -1 | -0.942 | -0.957 | 45.497 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |