FMODB ID: V2GY1
Calculation Name: 5REH-A-Xray108
Preferred Name:
Target Type:
Ligand Name: 1-cyclohexyl-3-(2-pyridin-4-ylethyl)urea
ligand 3-letter code: AWP
PDB ID: 5REH
Chain ID: A
UniProt ID: P0DTD1
Base Structure: X-ray
Registration Date: 2020-04-16
Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease 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 the main chain for receptor. |
Procedure | Auto-FMO protocol ver. 1.20200406 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 358 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -4546864.299012 |
---|---|
FMO2-HF: Nuclear repulsion | 4420917.526279 |
FMO2-HF: Total energy | -125946.772733 |
FMO2-MP2: Total energy | -126301.197214 |
3D Structure
Ligand structure
AWP
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. |
-84.133 | -74.020 | 43.200 | -19.116 | -34.196 | -0.011 |
Interactive mode: IFIE and PIEDA for fragment #358(A:404:AWP )
Summations of interaction energy for
fragment #358(A:404:AWP )
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. |
-84.133 | -74.02 | 43.2 | -19.116 | -34.196 | 0.011 |
Interaction energy analysis for fragmet #358(A:404:AWP )
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]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1 | A | 1 | SER | 0 | 0.002 | 0.006 | 34.520 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | A | 2 | GLY | 0 | -0.049 | -0.020 | 31.417 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | A | 3 | PHE | 0 | -0.002 | -0.014 | 26.238 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | A | 4 | ARG | 1 | 0.958 | 0.970 | 23.641 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | LYS | 1 | 0.879 | 0.951 | 18.642 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | MET | 0 | -0.019 | 0.005 | 21.185 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ALA | 0 | 0.016 | 0.019 | 18.029 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | PHE | 0 | 0.006 | -0.010 | 19.995 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | PRO | 0 | 0.016 | 0.003 | 20.649 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | SER | 0 | 0.021 | -0.022 | 18.417 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | GLY | 0 | 0.020 | 0.021 | 20.023 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | LYS | 1 | 0.866 | 0.924 | 22.448 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | VAL | 0 | 0.022 | 0.016 | 15.983 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLU | -1 | -0.775 | -0.866 | 18.015 | 0.528 | 0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLY | 0 | -0.070 | -0.022 | 19.018 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | CYS | 0 | -0.033 | -0.014 | 18.217 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | MET | 0 | -0.044 | 0.030 | 12.408 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | VAL | 0 | -0.022 | -0.010 | 15.355 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | GLN | 0 | -0.009 | -0.015 | 13.628 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | VAL | 0 | -0.017 | -0.020 | 12.722 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | THR | 0 | 0.001 | -0.016 | 12.423 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | CYS | 0 | -0.051 | -0.015 | 13.156 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLY | 0 | -0.014 | -0.003 | 13.216 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | THR | 0 | 0.007 | -0.010 | 11.675 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | THR | 0 | -0.010 | 0.022 | 7.490 | 0.464 | 0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | THR | 0 | 0.023 | 0.013 | 9.322 | -0.382 | -0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | LEU | 0 | -0.063 | -0.022 | 6.666 | 0.493 | 0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ASN | 0 | -0.044 | -0.025 | 8.123 | -0.462 | -0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLY | 0 | 0.016 | 0.004 | 10.507 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LEU | 0 | -0.011 | -0.016 | 13.283 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | TRP | 0 | -0.009 | -0.010 | 15.554 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | LEU | 0 | -0.009 | -0.007 | 19.071 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ASP | -1 | -0.785 | -0.882 | 21.685 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ASP | -1 | -0.862 | -0.911 | 24.378 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | VAL | 0 | 0.009 | 0.013 | 19.788 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | VAL | 0 | -0.017 | -0.012 | 15.982 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | TYR | 0 | 0.019 | 0.011 | 14.965 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | CYS | 0 | 0.021 | 0.006 | 11.326 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | PRO | 0 | 0.049 | 0.033 | 6.981 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ARG | 1 | 0.838 | 0.883 | 9.776 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | HIS | 0 | -0.060 | -0.051 | 4.669 | 0.183 | 0.299 | 0.000 | -0.003 | -0.113 | 0.000 |
42 | A | 42 | VAL | 0 | 0.014 | 0.006 | 9.165 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | ILE | 0 | -0.056 | -0.033 | 10.137 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | CYS | 0 | -0.094 | -0.045 | 9.752 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | THR | 0 | 0.028 | 0.001 | 10.372 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | SER | 0 | -0.041 | -0.044 | 6.875 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | GLU | -1 | -0.882 | -0.948 | 8.854 | 0.553 | 0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ASP | -1 | -0.784 | -0.876 | 12.274 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | MET | 0 | -0.051 | -0.011 | 6.664 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | LEU | 0 | 0.011 | 0.030 | 10.505 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | ASN | 0 | -0.087 | -0.065 | 12.439 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | PRO | 0 | 0.015 | 0.039 | 11.910 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ASN | 0 | -0.011 | -0.014 | 15.114 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | TYR | 0 | 0.035 | -0.028 | 10.711 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | GLU | -1 | -0.818 | -0.909 | 16.863 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ASP | -1 | -0.868 | -0.929 | 20.516 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | LEU | 0 | -0.069 | -0.046 | 14.818 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | LEU | 0 | -0.014 | -0.012 | 17.582 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ILE | 0 | -0.014 | 0.011 | 19.619 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ARG | 1 | 0.854 | 0.934 | 20.749 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LYS | 1 | 0.881 | 0.962 | 15.796 | -0.454 | -0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | SER | 0 | 0.015 | -0.001 | 21.118 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ASN | 0 | 0.003 | 0.007 | 21.808 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | HIS | 0 | 0.037 | 0.029 | 22.108 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ASN | 0 | -0.041 | -0.022 | 19.454 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | PHE | 0 | 0.021 | 0.018 | 15.625 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | LEU | 0 | -0.024 | -0.019 | 17.525 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | VAL | 0 | 0.016 | 0.012 | 16.953 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLN | 0 | -0.037 | -0.004 | 18.118 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ALA | 0 | 0.079 | 0.037 | 18.544 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLY | 0 | 0.004 | 0.006 | 20.530 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ASN | 0 | 0.001 | -0.006 | 21.065 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | VAL | 0 | -0.038 | -0.015 | 23.211 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | GLN | 0 | 0.002 | 0.023 | 20.368 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | LEU | 0 | 0.010 | -0.001 | 21.249 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ARG | 1 | 0.893 | 0.960 | 23.429 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | VAL | 0 | 0.030 | 0.021 | 20.759 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ILE | 0 | -0.033 | -0.023 | 24.127 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | GLY | 0 | -0.008 | -0.006 | 24.826 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | HIS | 0 | -0.030 | -0.018 | 20.130 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | SER | 0 | -0.023 | 0.005 | 20.570 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | MET | 0 | 0.012 | 0.032 | 16.682 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | GLN | 0 | 0.014 | 0.021 | 17.593 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ASN | 0 | -0.035 | -0.015 | 16.655 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | CYS | 0 | -0.010 | -0.010 | 11.641 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | VAL | 0 | 0.011 | 0.014 | 11.807 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | LEU | 0 | -0.029 | -0.018 | 13.748 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | LYS | 1 | 0.881 | 0.938 | 15.789 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | LEU | 0 | 0.016 | -0.004 | 16.576 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | LYS | 1 | 0.835 | 0.919 | 20.138 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | VAL | 0 | 0.005 | -0.007 | 21.947 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ASP | -1 | -0.874 | -0.952 | 24.663 | 0.317 | 0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | THR | 0 | -0.044 | -0.018 | 26.751 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ALA | 0 | 0.026 | -0.007 | 25.811 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | ASN | 0 | -0.008 | -0.006 | 21.746 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | PRO | 0 | -0.024 | -0.008 | 25.230 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | LYS | 1 | 0.865 | 0.924 | 23.765 | -0.460 | -0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | THR | 0 | 0.000 | 0.010 | 23.850 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | PRO | 0 | -0.047 | -0.010 | 22.447 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | LYS | 1 | 0.894 | 0.915 | 25.419 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | TYR | 0 | -0.071 | -0.057 | 21.825 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | LYS | 1 | 0.960 | 0.975 | 22.768 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | PHE | 0 | 0.020 | 0.019 | 19.025 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | VAL | 0 | -0.001 | -0.008 | 19.515 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ARG | 1 | 0.835 | 0.906 | 15.897 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ILE | 0 | -0.034 | -0.014 | 15.948 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | GLN | 0 | 0.044 | 0.011 | 19.117 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | PRO | 0 | 0.012 | 0.007 | 18.738 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | GLY | 0 | 0.047 | 0.011 | 19.313 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLN | 0 | -0.053 | -0.007 | 19.906 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | THR | 0 | 0.002 | -0.029 | 18.306 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | PHE | 0 | -0.038 | -0.020 | 12.165 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | SER | 0 | 0.035 | 0.020 | 16.133 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | VAL | 0 | 0.017 | 0.018 | 9.508 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | LEU | 0 | 0.001 | 0.016 | 12.906 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ALA | 0 | 0.041 | 0.041 | 8.937 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | CYS | 0 | -0.044 | -0.008 | 9.546 | -0.369 | -0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | TYR | 0 | 0.021 | -0.002 | 6.349 | 0.502 | 0.502 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ASN | 0 | -0.002 | -0.006 | 10.834 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | GLY | 0 | 0.033 | 0.016 | 12.591 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | SER | 0 | -0.061 | -0.017 | 14.198 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | PRO | 0 | 0.012 | -0.019 | 13.745 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | SER | 0 | -0.066 | -0.022 | 11.303 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | GLY | 0 | 0.013 | -0.006 | 13.218 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | VAL | 0 | -0.025 | -0.016 | 13.404 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | TYR | 0 | -0.008 | -0.006 | 7.855 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | GLN | 0 | -0.020 | -0.009 | 14.822 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | CYS | 0 | -0.024 | -0.004 | 12.150 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ALA | 0 | 0.039 | 0.029 | 14.861 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | MET | 0 | -0.014 | 0.029 | 12.671 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | ARG | 1 | 0.702 | 0.806 | 14.128 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | PRO | 0 | 0.044 | 0.008 | 16.582 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ASN | 0 | -0.050 | 0.011 | 15.303 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | PHE | 0 | 0.009 | -0.014 | 14.708 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | THR | 0 | -0.005 | 0.002 | 10.776 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | ILE | 0 | -0.005 | 0.001 | 8.747 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | LYS | 1 | 0.883 | 0.935 | 9.478 | 0.461 | 0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | GLY | 0 | 0.020 | 0.014 | 7.722 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | SER | 0 | -0.027 | -0.019 | 6.549 | -0.679 | -0.679 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | PHE | 0 | 0.013 | 0.015 | 3.025 | -0.833 | 0.684 | 0.319 | -0.534 | -1.302 | 0.005 |
141 | A | 141 | LEU | 0 | 0.067 | 0.048 | 2.524 | -7.887 | -5.463 | 1.310 | -1.251 | -2.482 | -0.013 |
142 | A | 142 | ASN | 0 | 0.008 | -0.004 | 1.902 | -15.651 | -13.818 | 11.996 | -5.217 | -8.612 | 0.042 |
143 | A | 143 | GLY | 0 | 0.059 | 0.039 | 2.810 | 0.313 | -1.743 | 0.200 | 2.555 | -0.699 | 0.000 |
144 | A | 144 | SER | 0 | 0.002 | 0.001 | 3.709 | -0.878 | -0.227 | 0.028 | -0.196 | -0.482 | 0.001 |
145 | A | 145 | CYS | 0 | -0.053 | 0.002 | 2.727 | -0.857 | -0.297 | 1.939 | -0.648 | -1.851 | 0.005 |
146 | A | 146 | GLY | 0 | 0.063 | 0.014 | 4.909 | -0.228 | -0.180 | 0.000 | -0.008 | -0.041 | 0.000 |
147 | A | 147 | SER | 0 | -0.052 | -0.027 | 7.502 | -0.362 | -0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | VAL | 0 | -0.016 | -0.017 | 8.956 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | GLY | 0 | -0.019 | -0.031 | 11.654 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | PHE | 0 | -0.031 | -0.043 | 13.533 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | ASN | 0 | 0.020 | -0.004 | 17.307 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ILE | 0 | -0.045 | -0.015 | 20.885 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | ASP | -1 | -0.929 | -0.951 | 23.963 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | TYR | 0 | 0.071 | 0.029 | 27.505 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | ASP | -1 | -0.858 | -0.912 | 28.558 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | CYS | 0 | -0.008 | 0.006 | 25.362 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | VAL | 0 | -0.003 | -0.005 | 19.946 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | SER | 0 | -0.012 | 0.006 | 21.417 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | PHE | 0 | 0.073 | 0.027 | 16.192 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | CYS | 0 | -0.010 | 0.020 | 16.246 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | TYR | 0 | -0.008 | 0.022 | 6.559 | -0.374 | -0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | MET | 0 | 0.013 | 0.038 | 8.753 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | HIS | 0 | 0.017 | 0.007 | 1.971 | -14.398 | -16.657 | 9.953 | -3.292 | -4.402 | 0.038 |
164 | A | 164 | HIS | 0 | -0.004 | -0.005 | 4.809 | -0.388 | -0.229 | 0.000 | -0.016 | -0.143 | 0.000 |
165 | A | 165 | MET | 0 | -0.006 | 0.012 | 3.211 | -3.293 | -1.812 | 0.105 | -0.620 | -0.966 | -0.004 |
166 | A | 166 | GLU | -1 | -0.808 | -0.861 | 2.621 | -21.600 | -15.417 | 3.554 | -3.498 | -6.239 | -0.012 |
167 | A | 167 | LEU | 0 | -0.035 | -0.016 | 4.335 | -2.205 | -1.837 | 0.012 | -0.117 | -0.263 | 0.001 |
168 | A | 168 | PRO | 0 | 0.000 | -0.015 | 7.072 | -1.013 | -1.013 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | THR | 0 | -0.013 | -0.007 | 8.235 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | GLY | 0 | 0.006 | 0.013 | 6.334 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | VAL | 0 | -0.029 | 0.003 | 6.795 | 0.527 | 0.527 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | HIS | 0 | -0.014 | -0.018 | 3.573 | 0.247 | 0.980 | 0.018 | -0.205 | -0.546 | 0.001 |
173 | A | 173 | ALA | 0 | 0.032 | 0.008 | 5.863 | -0.610 | -0.610 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | GLY | 0 | 0.022 | -0.003 | 5.987 | 0.450 | 0.450 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | THR | 0 | -0.024 | 0.003 | 8.326 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | ASP | -1 | -0.699 | -0.826 | 11.558 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | LEU | 0 | -0.031 | -0.034 | 13.797 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | GLU | -1 | -0.926 | -0.936 | 15.694 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | GLY | 0 | 0.002 | 0.004 | 13.549 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | ASN | 0 | -0.013 | -0.022 | 14.111 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | PHE | 0 | 0.035 | 0.007 | 8.089 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | TYR | 0 | -0.053 | -0.012 | 12.317 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | GLY | 0 | 0.046 | 0.010 | 13.002 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | PRO | 0 | -0.055 | -0.032 | 15.038 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | PHE | 0 | -0.018 | 0.009 | 10.465 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | VAL | 0 | 0.033 | 0.019 | 11.860 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | ASP | -1 | -0.696 | -0.803 | 8.825 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | ARG | 1 | 0.872 | 0.939 | 9.767 | 0.600 | 0.600 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | GLN | 0 | 0.028 | 0.015 | 5.728 | -0.395 | -0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | THR | 0 | -0.032 | -0.025 | 8.756 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | ALA | 0 | 0.009 | -0.003 | 10.645 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | GLN | 0 | 0.030 | 0.022 | 10.477 | 0.445 | 0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | ALA | 0 | 0.009 | 0.015 | 12.236 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | ALA | 0 | 0.014 | 0.006 | 13.272 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | GLY | 0 | 0.010 | 0.004 | 15.268 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | THR | 0 | -0.006 | -0.014 | 18.000 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | ASP | -1 | -0.811 | -0.883 | 16.175 | -0.396 | -0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | THR | 0 | -0.025 | -0.035 | 18.818 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | THR | 0 | -0.016 | -0.012 | 20.901 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | ILE | 0 | -0.038 | -0.005 | 19.408 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | THR | 0 | 0.014 | -0.030 | 23.786 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | VAL | 0 | 0.008 | 0.004 | 26.521 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | ASN | 0 | 0.019 | -0.014 | 22.070 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | VAL | 0 | 0.010 | 0.034 | 25.334 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | LEU | 0 | -0.009 | -0.005 | 27.181 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | ALA | 0 | 0.020 | 0.023 | 27.903 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | TRP | 0 | -0.011 | -0.014 | 26.301 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | LEU | 0 | 0.010 | 0.002 | 28.523 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | TYR | 0 | -0.008 | -0.035 | 31.679 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | ALA | 0 | 0.009 | 0.009 | 29.862 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | ALA | 0 | -0.001 | 0.003 | 31.258 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | VAL | 0 | 0.003 | 0.013 | 32.794 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | ILE | 0 | -0.003 | -0.007 | 34.346 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | ASN | 0 | -0.052 | -0.034 | 32.672 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 215 | GLY | 0 | -0.024 | -0.005 | 35.463 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 216 | ASP | -1 | -0.850 | -0.918 | 33.007 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | ARG | 1 | 0.879 | 0.913 | 35.876 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | TRP | 0 | -0.022 | -0.008 | 33.068 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | PHE | 0 | 0.020 | 0.009 | 34.176 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | LEU | 0 | -0.008 | 0.011 | 37.271 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | ASN | 0 | -0.010 | 0.003 | 39.453 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | ARG | 1 | 0.917 | 0.948 | 42.048 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 223 | PHE | 0 | -0.056 | -0.017 | 41.949 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 224 | THR | 0 | 0.057 | 0.003 | 42.347 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 225 | THR | 0 | -0.034 | -0.044 | 38.582 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 226 | THR | 0 | 0.016 | 0.013 | 41.496 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 227 | LEU | 0 | 0.078 | 0.025 | 36.215 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 228 | ASN | 0 | -0.019 | -0.005 | 37.569 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 229 | ASP | -1 | -0.828 | -0.866 | 38.633 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 230 | PHE | 0 | 0.046 | 0.021 | 31.845 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 231 | ASN | 0 | 0.032 | 0.009 | 33.781 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 232 | LEU | 0 | -0.024 | 0.003 | 33.903 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 233 | VAL | 0 | -0.004 | 0.001 | 33.669 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 234 | ALA | 0 | 0.015 | -0.004 | 30.381 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 235 | MET | 0 | 0.014 | 0.000 | 29.841 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 236 | LYS | 1 | 0.894 | 0.965 | 30.154 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 237 | TYR | 0 | -0.035 | -0.029 | 29.088 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 238 | ASN | 0 | -0.043 | -0.010 | 24.578 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 239 | TYR | 0 | 0.024 | 0.007 | 24.934 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 240 | GLU | -1 | -0.858 | -0.889 | 24.136 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 241 | PRO | 0 | -0.005 | 0.009 | 26.974 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 242 | LEU | 0 | -0.007 | 0.003 | 29.739 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 243 | THR | 0 | 0.026 | -0.003 | 31.400 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 244 | GLN | 0 | 0.009 | -0.030 | 33.821 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 245 | ASP | -1 | -0.857 | -0.919 | 32.053 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 246 | HIS | 0 | 0.003 | 0.003 | 27.741 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 247 | VAL | 0 | -0.024 | -0.009 | 32.088 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 248 | ASP | -1 | -0.852 | -0.917 | 35.631 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 249 | ILE | 0 | -0.017 | -0.003 | 29.842 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 250 | LEU | 0 | -0.027 | -0.012 | 31.077 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 251 | GLY | 0 | 0.041 | 0.032 | 34.317 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 252 | PRO | 0 | -0.024 | -0.029 | 35.572 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 253 | LEU | 0 | 0.014 | 0.021 | 31.743 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 254 | SER | 0 | -0.039 | -0.024 | 36.442 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 255 | ALA | 0 | -0.045 | -0.020 | 39.148 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 256 | GLN | 0 | -0.044 | -0.015 | 38.777 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 257 | THR | 0 | -0.042 | -0.048 | 37.520 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 258 | GLY | 0 | 0.013 | 0.022 | 40.752 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 259 | ILE | 0 | -0.006 | 0.008 | 39.213 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 260 | ALA | 0 | 0.069 | 0.062 | 39.882 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 261 | VAL | 0 | 0.059 | 0.025 | 35.665 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 262 | LEU | 0 | -0.006 | -0.011 | 37.511 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 263 | ASP | -1 | -0.780 | -0.873 | 39.669 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 264 | MET | 0 | -0.019 | 0.016 | 34.583 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 265 | CYS | 0 | -0.083 | -0.045 | 35.118 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 266 | ALA | 0 | 0.005 | 0.012 | 36.097 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 267 | SER | 0 | 0.005 | 0.000 | 36.868 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 268 | LEU | 0 | 0.007 | 0.005 | 29.843 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 269 | LYS | 1 | 0.858 | 0.919 | 33.509 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 270 | GLU | -1 | -0.835 | -0.927 | 35.532 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 271 | LEU | 0 | -0.020 | 0.004 | 31.957 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 272 | LEU | 0 | -0.061 | -0.023 | 29.146 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 273 | GLN | 0 | -0.136 | -0.066 | 32.347 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 274 | ASN | 0 | -0.069 | -0.045 | 35.621 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 275 | GLY | 0 | 0.034 | 0.030 | 31.977 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 276 | MET | 0 | -0.025 | -0.016 | 28.673 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 277 | ASN | 0 | -0.098 | -0.044 | 32.848 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 278 | GLY | 0 | 0.025 | 0.016 | 32.260 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 279 | ARG | 1 | 0.910 | 0.987 | 33.266 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 280 | THR | 0 | 0.005 | -0.005 | 29.175 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 281 | ILE | 0 | -0.011 | 0.010 | 29.579 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 282 | LEU | 0 | 0.007 | 0.005 | 28.308 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 283 | GLY | 0 | -0.013 | 0.006 | 27.293 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 284 | SER | 0 | -0.033 | -0.024 | 23.474 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 285 | ALA | 0 | 0.013 | -0.004 | 25.542 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 286 | LEU | 0 | -0.051 | -0.018 | 21.146 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 287 | LEU | 0 | 0.006 | -0.012 | 25.642 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 288 | GLU | -1 | -0.751 | -0.828 | 21.204 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 289 | ASP | -1 | -0.722 | -0.808 | 20.203 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 290 | GLU | -1 | -0.778 | -0.865 | 16.030 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 291 | PHE | 0 | -0.036 | -0.012 | 20.356 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 292 | THR | 0 | 0.033 | 0.022 | 22.819 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 293 | PRO | 0 | 0.043 | -0.006 | 25.349 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 294 | PHE | 0 | 0.019 | 0.018 | 26.841 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 295 | ASP | -1 | -0.725 | -0.800 | 23.099 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 296 | VAL | 0 | -0.017 | -0.008 | 26.443 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 297 | VAL | 0 | 0.025 | 0.011 | 29.114 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 298 | ARG | 1 | 0.899 | 0.947 | 24.049 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 299 | GLN | 0 | 0.002 | -0.024 | 25.321 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 300 | CYS | 0 | -0.089 | -0.046 | 29.452 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 301 | SER | 0 | -0.026 | -0.010 | 32.841 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 302 | GLY | 0 | -0.033 | 0.003 | 32.287 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 303 | VAL | 0 | -0.075 | -0.039 | 30.599 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 304 | THR | -1 | -0.929 | -0.956 | 30.070 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 501 | HOH | 0 | -0.028 | -0.031 | 1.877 | -13.881 | -17.805 | 12.182 | -4.441 | -3.817 | -0.050 |
306 | A | 502 | HOH | 0 | 0.003 | -0.004 | 21.803 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 505 | HOH | 0 | -0.014 | -0.035 | 19.710 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 515 | HOH | 0 | 0.018 | -0.003 | 26.910 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 518 | HOH | 0 | -0.050 | -0.047 | 18.936 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 521 | HOH | 0 | -0.038 | -0.033 | 7.415 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 522 | HOH | 0 | -0.034 | -0.036 | 37.081 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 527 | HOH | 0 | -0.004 | -0.002 | 24.210 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 537 | HOH | 0 | -0.025 | -0.038 | 21.185 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 538 | HOH | 0 | -0.019 | -0.019 | 9.003 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 542 | HOH | 0 | -0.043 | -0.046 | 13.701 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 543 | HOH | 0 | -0.009 | -0.030 | 12.278 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 547 | HOH | 0 | 0.006 | 0.007 | 7.379 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 554 | HOH | 0 | -0.009 | -0.004 | 28.531 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 562 | HOH | 0 | -0.001 | -0.003 | 25.162 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 564 | HOH | 0 | -0.020 | -0.017 | 44.060 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 565 | HOH | 0 | -0.026 | -0.020 | 26.555 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 566 | HOH | 0 | -0.022 | -0.019 | 21.340 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 574 | HOH | 0 | -0.032 | -0.062 | 24.380 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 588 | HOH | 0 | 0.007 | -0.001 | 42.305 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 589 | HOH | 0 | -0.037 | -0.027 | 38.121 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 591 | HOH | 0 | 0.019 | -0.007 | 19.402 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 598 | HOH | 0 | -0.047 | -0.036 | 43.790 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 605 | HOH | 0 | -0.063 | -0.045 | 21.510 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 606 | HOH | 0 | -0.017 | -0.019 | 15.595 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 611 | HOH | 0 | -0.017 | -0.011 | 24.117 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 613 | HOH | 0 | 0.003 | -0.001 | 42.096 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 614 | HOH | 0 | -0.014 | -0.019 | 11.904 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 616 | HOH | 0 | -0.014 | -0.012 | 17.703 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 618 | HOH | 0 | -0.047 | -0.046 | 8.999 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 619 | HOH | 0 | -0.008 | -0.004 | 16.764 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 620 | HOH | 0 | -0.026 | -0.037 | 17.418 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 629 | HOH | 0 | -0.005 | -0.006 | 14.048 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 630 | HOH | 0 | 0.016 | 0.009 | 21.741 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 632 | HOH | 0 | -0.021 | -0.029 | 10.748 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 638 | HOH | 0 | 0.031 | 0.018 | 26.135 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 641 | HOH | 0 | 0.007 | -0.005 | 14.895 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 646 | HOH | 0 | -0.005 | -0.009 | 24.980 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 649 | HOH | 0 | -0.006 | -0.009 | 21.912 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 656 | HOH | 0 | 0.027 | 0.012 | 46.605 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 658 | HOH | 0 | -0.038 | -0.035 | 34.790 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 660 | HOH | 0 | -0.013 | -0.012 | 19.413 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 662 | HOH | 0 | 0.027 | 0.008 | 41.499 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 671 | HOH | 0 | 0.018 | 0.006 | 27.654 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 681 | HOH | 0 | 0.038 | 0.020 | 2.255 | -1.614 | 0.388 | 1.573 | -1.497 | -2.078 | -0.004 |
350 | A | 694 | HOH | 0 | -0.052 | -0.040 | 23.206 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 695 | HOH | 0 | 0.034 | 0.003 | 3.398 | 0.459 | 0.736 | 0.011 | -0.128 | -0.160 | 0.001 |
352 | A | 712 | HOH | 0 | 0.012 | -0.002 | 41.334 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 714 | HOH | 0 | 0.008 | -0.004 | 28.233 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 787 | HOH | 0 | -0.016 | -0.021 | 25.292 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 788 | HOH | 0 | -0.040 | -0.030 | 22.393 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | A | 818 | HOH | 0 | 0.011 | 0.006 | 41.054 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | A | 822 | HOH | 0 | 0.031 | 0.024 | 40.095 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |