![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 2242R
Calculation Name: 7VK5-A-Xray89
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 7VK5
Chain ID: A
Base Structure: X-ray
Registration Date: 2022-12-13
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 receptor. |
Procedure | Auto-FMO protocol ver. 1.20200406 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 326 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613 |
Total energy (hartree)
FMO2-HF: Electronic energy | -4211700.356263 |
---|---|
FMO2-HF: Nuclear repulsion | 4089796.365222 |
FMO2-HF: Total energy | -121903.991041 |
FMO2-MP2: Total energy | -122246.240666 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F018448/ligand_interaction/ligand_F018448.png)
Ligand Interaction
![ligand interaction](./Kdata/F018448/ligand_interaction/ligand_interaction_F018448.png)
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:SER)
Summations of interaction energy for
fragment #1(A:1:SER)
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. |
0.831 | 4.485 | 0.277 | -1.728 | -2.203 | 0.002 |
Interaction energy analysis for fragmet #1(A:1:SER)
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 | PHE | 0 | -0.005 | 0.019 | 3.796 | -1.353 | 1.144 | -0.033 | -1.373 | -1.090 | 0.002 |
4 | A | 4 | ARG | 1 | 0.953 | 0.971 | 7.284 | 0.909 | 0.909 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | LYS | 1 | 0.818 | 0.888 | 9.781 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | MET | 0 | -0.038 | -0.007 | 12.504 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ALA | 0 | 0.028 | 0.022 | 15.134 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | PHE | 0 | 0.007 | -0.003 | 18.687 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | PRO | 0 | -0.009 | -0.016 | 20.211 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | SER | 0 | 0.014 | -0.020 | 22.737 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | GLY | 0 | 0.025 | 0.022 | 26.039 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | LYS | 1 | 0.825 | 0.892 | 27.873 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | VAL | 0 | 0.028 | 0.014 | 28.784 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLU | -1 | -0.804 | -0.867 | 27.851 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLY | 0 | -0.101 | -0.041 | 31.981 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | CYS | 0 | -0.008 | 0.000 | 34.371 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | MET | 0 | -0.032 | 0.017 | 33.374 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | VAL | 0 | -0.016 | -0.006 | 36.499 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | GLN | 0 | 0.040 | 0.018 | 39.705 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | VAL | 0 | -0.016 | -0.011 | 42.072 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | THR | 0 | 0.036 | 0.018 | 44.528 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | CYS | 0 | -0.045 | -0.011 | 47.222 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLY | 0 | 0.027 | 0.017 | 49.888 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | THR | 0 | 0.000 | -0.010 | 49.697 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | THR | 0 | -0.041 | 0.003 | 44.982 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | THR | 0 | -0.004 | -0.024 | 42.337 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | LEU | 0 | -0.042 | -0.015 | 40.005 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ASN | 0 | -0.055 | -0.027 | 36.366 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLY | 0 | 0.023 | 0.005 | 38.919 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LEU | 0 | -0.013 | -0.001 | 34.698 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | TRP | 0 | -0.033 | -0.030 | 38.228 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | LEU | 0 | 0.018 | 0.009 | 35.960 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ASP | -1 | -0.818 | -0.896 | 40.105 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ASP | -1 | -0.775 | -0.869 | 42.929 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | VAL | 0 | -0.019 | -0.013 | 43.690 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | VAL | 0 | 0.001 | -0.005 | 41.992 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | TYR | 0 | -0.016 | -0.013 | 39.832 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | CYS | 0 | 0.020 | 0.006 | 40.445 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | PRO | 0 | 0.015 | 0.009 | 39.151 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ARG | 1 | 0.853 | 0.907 | 41.917 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | HIS | 0 | 0.000 | -0.005 | 40.261 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | VAL | 0 | 0.008 | 0.003 | 44.655 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | ILE | 0 | -0.066 | -0.031 | 46.104 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | CYS | 0 | -0.061 | -0.014 | 47.752 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | THR | 0 | 0.011 | -0.020 | 48.876 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | SER | 0 | 0.004 | -0.033 | 48.027 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | GLU | -1 | -0.883 | -0.909 | 49.096 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ASP | -1 | -0.840 | -0.913 | 50.971 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | MET | 0 | -0.001 | -0.004 | 44.276 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | LEU | 0 | 0.008 | 0.019 | 47.838 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | ASN | 0 | -0.066 | -0.038 | 49.737 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | PRO | 0 | 0.055 | 0.053 | 48.542 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ASN | 0 | 0.017 | 0.014 | 51.766 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | TYR | 0 | 0.039 | -0.019 | 46.286 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | GLU | -1 | -0.833 | -0.907 | 52.114 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ASP | -1 | -0.828 | -0.861 | 54.842 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | LEU | 0 | -0.002 | -0.008 | 52.304 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | LEU | 0 | -0.018 | -0.027 | 51.362 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ILE | 0 | -0.034 | 0.002 | 54.625 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ARG | 1 | 0.793 | 0.873 | 57.931 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LYS | 1 | 0.848 | 0.951 | 52.955 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | SER | 0 | 0.018 | -0.011 | 56.949 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ASN | 0 | 0.033 | 0.006 | 54.643 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | HIS | 0 | 0.020 | 0.017 | 54.206 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ASN | 0 | -0.029 | -0.011 | 54.686 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | PHE | 0 | 0.009 | 0.010 | 49.421 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | LEU | 0 | -0.005 | 0.011 | 48.649 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | VAL | 0 | 0.034 | 0.005 | 44.596 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLN | 0 | -0.012 | -0.008 | 44.902 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ALA | 0 | 0.054 | 0.027 | 41.733 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLY | 0 | 0.013 | 0.005 | 41.386 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ASN | 0 | -0.015 | -0.016 | 42.094 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | VAL | 0 | -0.030 | -0.005 | 45.100 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | GLN | 0 | -0.039 | -0.021 | 46.396 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | LEU | 0 | 0.001 | 0.011 | 44.303 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ARG | 1 | 0.888 | 0.933 | 48.865 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | VAL | 0 | 0.002 | -0.007 | 49.612 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ILE | 0 | -0.048 | -0.038 | 52.083 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | GLY | 0 | 0.004 | -0.005 | 52.810 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | HIS | 0 | -0.036 | -0.015 | 50.816 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | SER | 0 | -0.030 | 0.001 | 49.732 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | MET | 0 | 0.019 | 0.011 | 47.771 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | GLN | 0 | 0.015 | 0.022 | 43.289 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ASN | 0 | -0.021 | -0.015 | 43.478 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | CYS | 0 | -0.002 | 0.005 | 41.826 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | VAL | 0 | -0.030 | -0.015 | 40.070 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | LEU | 0 | -0.029 | -0.016 | 43.315 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | LYS | 1 | 0.904 | 0.954 | 44.262 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | LEU | 0 | 0.010 | -0.005 | 46.058 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | LYS | 1 | 0.829 | 0.919 | 47.014 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | VAL | 0 | -0.003 | -0.007 | 46.318 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ASP | -1 | -0.809 | -0.895 | 49.529 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | THR | 0 | -0.046 | -0.010 | 46.617 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ALA | 0 | 0.013 | -0.004 | 45.013 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | ASN | 0 | -0.019 | -0.014 | 38.192 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | PRO | 0 | 0.000 | -0.001 | 41.348 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | LYS | 1 | 0.875 | 0.938 | 36.216 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | THR | 0 | 0.025 | 0.018 | 36.331 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | PRO | 0 | -0.017 | 0.004 | 32.661 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | LYS | 1 | 0.979 | 0.976 | 33.430 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | TYR | 0 | -0.070 | -0.048 | 32.884 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | LYS | 1 | 0.852 | 0.904 | 29.472 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | PHE | 0 | 0.008 | 0.002 | 33.779 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | VAL | 0 | -0.010 | -0.007 | 30.006 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ARG | 1 | 0.811 | 0.889 | 32.833 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ILE | 0 | -0.016 | 0.005 | 27.023 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | GLN | 0 | 0.047 | 0.031 | 28.442 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | PRO | 0 | 0.009 | -0.001 | 27.231 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | GLY | 0 | 0.033 | 0.017 | 23.140 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLN | 0 | 0.006 | 0.014 | 21.935 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | THR | 0 | 0.015 | 0.012 | 18.447 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | PHE | 0 | -0.005 | 0.003 | 21.770 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | SER | 0 | 0.040 | 0.020 | 21.363 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | VAL | 0 | -0.006 | 0.001 | 23.388 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | LEU | 0 | -0.003 | 0.005 | 25.504 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ALA | 0 | 0.037 | 0.029 | 27.577 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | CYS | 0 | -0.052 | -0.014 | 29.351 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | TYR | 0 | 0.008 | 0.008 | 32.756 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ASN | 0 | -0.022 | -0.027 | 35.418 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | GLY | 0 | 0.024 | 0.017 | 37.861 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | SER | 0 | -0.024 | 0.007 | 34.250 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | PRO | 0 | -0.029 | -0.037 | 30.422 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | SER | 0 | -0.050 | -0.011 | 29.610 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | GLY | 0 | 0.033 | 0.004 | 25.791 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | VAL | 0 | -0.025 | -0.010 | 22.080 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | TYR | 0 | -0.009 | 0.005 | 20.661 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | GLN | 0 | 0.054 | 0.029 | 17.396 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | CYS | 0 | -0.069 | -0.026 | 19.815 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ALA | 0 | 0.057 | 0.019 | 20.255 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | MET | 0 | -0.012 | 0.020 | 22.214 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | ARG | 1 | 0.755 | 0.861 | 20.675 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | PRO | 0 | 0.057 | 0.018 | 24.874 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ASN | 0 | -0.060 | -0.004 | 28.025 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | PHE | 0 | -0.016 | -0.019 | 29.903 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | THR | 0 | -0.021 | -0.009 | 29.474 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | ILE | 0 | 0.031 | 0.011 | 26.304 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | LYS | 1 | 0.929 | 0.967 | 20.908 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | GLY | 0 | 0.027 | 0.007 | 24.040 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | SER | 0 | -0.034 | -0.011 | 24.964 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | PHE | 0 | -0.045 | -0.038 | 26.712 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | LEU | 0 | 0.064 | 0.042 | 30.405 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | ASN | 0 | 0.023 | 0.000 | 33.115 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | GLY | 0 | 0.059 | 0.025 | 36.685 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | SER | 0 | 0.009 | 0.014 | 32.408 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | CYS | 0 | -0.023 | -0.003 | 34.474 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | GLY | 0 | 0.049 | 0.011 | 36.408 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | SER | 0 | -0.044 | -0.016 | 31.273 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | VAL | 0 | -0.012 | -0.015 | 31.052 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | GLY | 0 | -0.024 | -0.018 | 27.942 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | PHE | 0 | -0.036 | -0.034 | 25.028 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | ASN | 0 | 0.044 | 0.016 | 23.119 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ILE | 0 | -0.029 | -0.006 | 23.757 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | ASP | -1 | -0.791 | -0.889 | 23.536 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | TYR | 0 | -0.034 | -0.025 | 23.917 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | ASP | -1 | -0.795 | -0.880 | 26.256 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | CYS | 0 | -0.074 | -0.002 | 28.740 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | VAL | 0 | 0.024 | 0.019 | 28.585 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | SER | 0 | -0.020 | -0.018 | 28.341 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | PHE | 0 | 0.028 | 0.006 | 29.289 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | CYS | 0 | 0.032 | 0.009 | 28.477 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | TYR | 0 | -0.005 | 0.018 | 29.888 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | MET | 0 | 0.030 | 0.029 | 31.873 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | HIS | 0 | 0.027 | 0.018 | 32.435 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | HIS | 1 | 0.802 | 0.892 | 34.196 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | MET | 0 | 0.020 | 0.009 | 36.317 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | GLU | -1 | -0.881 | -0.931 | 33.575 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | LEU | 0 | -0.038 | -0.020 | 34.251 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | PRO | 0 | 0.047 | 0.012 | 34.904 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | THR | 0 | -0.058 | -0.034 | 31.665 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | GLY | 0 | 0.023 | 0.020 | 30.957 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | VAL | 0 | -0.054 | -0.015 | 28.500 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | HIS | 0 | -0.019 | -0.004 | 28.988 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | ALA | 0 | 0.054 | 0.017 | 31.581 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | GLY | 0 | 0.019 | 0.003 | 34.057 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | THR | 0 | -0.046 | -0.022 | 35.133 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | ASP | -1 | -0.747 | -0.848 | 34.684 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | LEU | 0 | -0.012 | -0.017 | 34.056 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | GLU | -1 | -0.968 | -0.972 | 37.562 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | GLY | 0 | -0.025 | -0.003 | 39.391 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | ASN | 0 | -0.008 | -0.032 | 38.863 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | PHE | 0 | 0.039 | 0.000 | 37.258 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | TYR | 0 | -0.062 | -0.021 | 32.259 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | GLY | 0 | 0.073 | 0.033 | 35.023 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | PRO | 0 | -0.059 | -0.023 | 36.041 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | PHE | 0 | -0.039 | -0.013 | 34.060 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | VAL | 0 | 0.015 | 0.002 | 39.654 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | ASP | -1 | -0.728 | -0.802 | 42.066 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | ARG | 1 | 0.858 | 0.924 | 43.263 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | GLN | 0 | 0.020 | 0.013 | 41.785 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | THR | 0 | -0.014 | -0.022 | 44.241 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | ALA | 0 | -0.006 | -0.006 | 42.854 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | GLN | 0 | -0.007 | 0.003 | 39.828 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | ALA | 0 | -0.007 | -0.004 | 38.251 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | ALA | 0 | 0.024 | 0.014 | 33.165 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | GLY | 0 | 0.014 | 0.007 | 34.174 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | THR | 0 | 0.002 | -0.014 | 30.192 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | ASP | -1 | -0.871 | -0.922 | 25.920 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | THR | 0 | -0.029 | -0.043 | 26.237 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | THR | 0 | -0.011 | -0.004 | 19.781 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | ILE | 0 | -0.015 | -0.010 | 20.480 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | THR | 0 | 0.007 | -0.038 | 19.863 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | VAL | 0 | 0.026 | 0.010 | 19.511 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | ASN | 0 | 0.024 | 0.009 | 17.233 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | VAL | 0 | 0.017 | 0.026 | 15.126 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | LEU | 0 | -0.016 | -0.009 | 14.591 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | ALA | 0 | 0.032 | 0.016 | 15.158 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | TRP | 0 | 0.010 | 0.004 | 8.518 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | LEU | 0 | -0.002 | -0.006 | 10.210 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | TYR | 0 | -0.031 | -0.051 | 11.292 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | ALA | 0 | 0.049 | 0.029 | 9.028 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | ALA | 0 | -0.010 | -0.003 | 6.782 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | VAL | 0 | -0.044 | -0.019 | 7.612 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | ILE | 0 | -0.043 | -0.009 | 9.195 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | ASN | 0 | -0.059 | -0.026 | 4.209 | 1.085 | 1.273 | 0.000 | -0.023 | -0.164 | 0.000 |
215 | A | 215 | GLY | 0 | 0.010 | -0.003 | 6.030 | -0.485 | -0.485 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 216 | ASP | -1 | -0.896 | -0.944 | 5.493 | 2.819 | 2.819 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | ARG | 1 | 0.971 | 0.960 | 7.855 | -0.705 | -0.705 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | TRP | 0 | -0.079 | -0.038 | 9.114 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | PHE | 0 | 0.022 | 0.008 | 9.874 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | LEU | 0 | -0.026 | 0.003 | 13.748 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | ASN | 0 | -0.040 | -0.025 | 16.676 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | ARG | 1 | 0.910 | 0.951 | 20.430 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 223 | PHE | 0 | -0.057 | -0.024 | 23.332 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 224 | THR | 0 | 0.032 | 0.006 | 23.901 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 225 | THR | 0 | -0.066 | -0.023 | 25.247 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 226 | THR | 0 | 0.017 | -0.022 | 27.853 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 227 | LEU | 0 | 0.075 | 0.022 | 27.338 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 228 | ASN | 0 | -0.015 | -0.013 | 29.405 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 229 | ASP | -1 | -0.833 | -0.890 | 30.303 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 230 | PHE | 0 | -0.027 | -0.016 | 22.386 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 231 | ASN | 0 | 0.059 | 0.018 | 27.400 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 232 | LEU | 0 | -0.015 | 0.009 | 29.101 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 233 | VAL | 0 | -0.008 | -0.006 | 26.436 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 234 | ALA | 0 | 0.039 | 0.030 | 25.673 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 235 | MET | 0 | 0.028 | 0.002 | 26.680 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 236 | LYS | 1 | 0.803 | 0.908 | 29.035 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 237 | TYR | 0 | 0.007 | -0.001 | 24.395 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 238 | ASN | 0 | -0.031 | -0.005 | 25.343 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 239 | TYR | 0 | 0.003 | -0.014 | 19.133 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 240 | GLU | -1 | -0.864 | -0.886 | 24.703 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 241 | PRO | 0 | -0.024 | 0.006 | 25.743 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 242 | LEU | 0 | -0.027 | -0.017 | 23.116 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 243 | THR | 0 | -0.021 | -0.048 | 26.802 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 244 | GLN | 0 | 0.000 | -0.022 | 27.739 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 245 | ASP | -1 | -0.810 | -0.888 | 28.602 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 246 | HIS | 0 | -0.006 | -0.005 | 23.934 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 247 | VAL | 0 | -0.021 | -0.009 | 23.700 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 248 | ASP | -1 | -0.840 | -0.916 | 24.331 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 249 | ILE | 0 | -0.056 | -0.023 | 21.644 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 250 | LEU | 0 | -0.028 | -0.016 | 18.196 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 251 | GLY | 0 | 0.044 | 0.039 | 20.339 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 252 | PRO | 0 | 0.001 | 0.000 | 20.326 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 253 | LEU | 0 | 0.022 | 0.020 | 14.841 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 254 | SER | 0 | -0.087 | -0.047 | 17.447 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 255 | ALA | 0 | -0.027 | -0.009 | 19.695 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 256 | GLN | 0 | -0.050 | -0.027 | 13.906 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 257 | THR | 0 | -0.051 | -0.027 | 14.091 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 258 | GLY | 0 | 0.039 | 0.019 | 16.858 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 259 | ILE | 0 | -0.055 | -0.014 | 15.892 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 260 | ALA | 0 | 0.098 | 0.055 | 19.503 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 261 | VAL | 0 | 0.090 | 0.042 | 20.890 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 262 | LEU | 0 | 0.006 | -0.003 | 21.753 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 263 | ASP | -1 | -0.858 | -0.929 | 21.276 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 264 | MET | 0 | 0.016 | 0.013 | 14.444 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 265 | CYS | 0 | -0.088 | -0.043 | 19.125 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 266 | ALA | 0 | -0.015 | -0.005 | 21.643 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 267 | SER | 0 | 0.055 | 0.037 | 17.234 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 268 | LEU | 0 | -0.001 | 0.008 | 17.191 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 269 | LYS | 1 | 0.951 | 0.975 | 18.929 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 270 | GLU | -1 | -0.810 | -0.875 | 20.052 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 271 | LEU | 0 | 0.012 | -0.002 | 14.450 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 272 | LEU | 0 | -0.048 | -0.012 | 18.567 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 273 | GLN | 0 | -0.101 | -0.046 | 21.281 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 274 | ASN | 0 | -0.046 | -0.015 | 20.390 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 275 | GLY | 0 | 0.007 | 0.018 | 18.997 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 276 | MET | 0 | -0.002 | -0.015 | 11.510 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 277 | ASN | 0 | -0.056 | -0.032 | 14.552 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 278 | GLY | 0 | 0.007 | 0.007 | 14.460 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 279 | ARG | 1 | 0.907 | 0.976 | 10.711 | -0.817 | -0.817 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 280 | THR | 0 | -0.007 | -0.009 | 6.243 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 281 | ILE | 0 | -0.032 | -0.011 | 7.078 | 0.304 | 0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 282 | LEU | 0 | 0.028 | 0.012 | 2.719 | -0.903 | -0.223 | 0.310 | -0.273 | -0.717 | 0.000 |
283 | A | 283 | GLY | 0 | -0.007 | 0.008 | 3.695 | -1.528 | -1.298 | 0.001 | -0.044 | -0.188 | 0.000 |
284 | A | 284 | SER | 0 | -0.006 | 0.008 | 4.387 | -0.904 | -0.845 | -0.001 | -0.015 | -0.044 | 0.000 |
285 | A | 285 | ALA | 0 | 0.021 | -0.008 | 8.141 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 286 | LEU | 0 | -0.031 | -0.016 | 11.137 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 287 | LEU | 0 | 0.011 | 0.005 | 12.404 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 288 | GLU | -1 | -0.773 | -0.860 | 11.875 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 289 | ASP | -1 | -0.758 | -0.837 | 14.019 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 290 | GLU | -1 | -0.792 | -0.886 | 15.761 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 291 | PHE | 0 | 0.004 | -0.005 | 10.830 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 292 | THR | 0 | -0.041 | -0.029 | 15.280 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 293 | PRO | 0 | 0.059 | 0.001 | 16.557 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 294 | PHE | 0 | -0.040 | -0.003 | 17.557 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 295 | ASP | -1 | -0.812 | -0.899 | 15.512 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 296 | VAL | 0 | -0.019 | 0.000 | 12.026 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 297 | VAL | 0 | -0.006 | -0.009 | 13.709 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 298 | ARG | 1 | 0.860 | 0.940 | 16.201 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 299 | GLN | 0 | -0.075 | -0.032 | 9.380 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 300 | CYS | -1 | -0.938 | -0.955 | 9.013 | 1.000 | 1.000 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 402 | HOH | 0 | -0.049 | -0.045 | 22.635 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 405 | HOH | 0 | -0.033 | -0.036 | 56.912 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 408 | HOH | 0 | -0.008 | -0.014 | 34.591 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 409 | HOH | 0 | -0.052 | -0.042 | 21.978 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 410 | HOH | 0 | -0.058 | -0.044 | 27.622 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 414 | HOH | 0 | 0.016 | 0.000 | 34.136 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 415 | HOH | 0 | -0.018 | -0.042 | 14.441 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 417 | HOH | 0 | -0.001 | 0.003 | 53.533 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 418 | HOH | 0 | -0.022 | -0.027 | 23.325 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 419 | HOH | 0 | -0.041 | -0.044 | 46.054 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 420 | HOH | 0 | -0.008 | -0.020 | 31.211 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 422 | HOH | 0 | 0.009 | 0.003 | 20.238 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 423 | HOH | 0 | -0.020 | -0.026 | 33.022 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 425 | HOH | 0 | -0.067 | -0.056 | 20.955 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 426 | HOH | 0 | -0.010 | -0.023 | 32.293 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 429 | HOH | 0 | 0.009 | 0.011 | 27.412 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 431 | HOH | 0 | 0.038 | 0.022 | 42.019 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 433 | HOH | 0 | -0.039 | -0.042 | 31.932 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 434 | HOH | 0 | 0.028 | 0.019 | 52.631 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 437 | HOH | 0 | 0.001 | 0.005 | 41.598 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 438 | HOH | 0 | -0.009 | -0.024 | 45.019 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 440 | HOH | 0 | 0.021 | 0.015 | 17.130 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 442 | HOH | 0 | 0.031 | 0.018 | 37.719 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 443 | HOH | 0 | -0.012 | -0.017 | 15.025 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 444 | HOH | 0 | -0.044 | -0.045 | 51.859 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 448 | HOH | 0 | 0.000 | 0.000 | 33.989 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |