![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 66Z6Z
Calculation Name: 7VK1-A-Xray89
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 7VK1
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 | 345 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613 |
Total energy (hartree)
FMO2-HF: Electronic energy | -4501001.983832 |
---|---|
FMO2-HF: Nuclear repulsion | 4375970.764798 |
FMO2-HF: Total energy | -125031.219034 |
FMO2-MP2: Total energy | -125383.062865 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F018447/ligand_interaction/ligand_F018447.png)
Ligand Interaction
![ligand interaction](./Kdata/F018447/ligand_interaction/ligand_interaction_F018447.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. |
-10.565 | -5.974 | 2.438 | -3.5 | -3.528 | -0.012 |
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 | 0.017 | -0.003 | 3.802 | -3.873 | -1.191 | -0.017 | -1.568 | -1.097 | 0.009 |
4 | A | 4 | ARG | 1 | 0.911 | 0.946 | 6.778 | 1.557 | 1.557 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | LYS | 1 | 0.805 | 0.902 | 10.069 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | MET | 0 | -0.024 | -0.006 | 9.510 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ALA | 0 | 0.044 | 0.033 | 13.232 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | PHE | 0 | -0.020 | -0.017 | 15.510 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | PRO | 0 | 0.015 | 0.000 | 16.061 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | SER | 0 | 0.026 | -0.015 | 18.579 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | GLY | 0 | 0.021 | 0.031 | 21.999 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | LYS | 1 | 0.839 | 0.889 | 21.498 | 0.404 | 0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | VAL | 0 | 0.022 | 0.010 | 24.974 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLU | -1 | -0.849 | -0.905 | 23.896 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLY | 0 | -0.034 | -0.008 | 28.097 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | CYS | 0 | -0.032 | -0.007 | 30.102 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | MET | 0 | -0.075 | 0.015 | 30.128 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | VAL | 0 | 0.004 | 0.002 | 33.002 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | GLN | 0 | 0.005 | 0.001 | 36.633 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | VAL | 0 | -0.004 | -0.004 | 38.970 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | THR | 0 | 0.015 | -0.016 | 41.724 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | CYS | 0 | -0.056 | -0.015 | 44.829 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLY | 0 | -0.002 | 0.009 | 47.736 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | THR | 0 | 0.002 | -0.018 | 48.113 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | THR | 0 | -0.033 | -0.007 | 43.688 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | THR | 0 | 0.007 | 0.016 | 40.633 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | LEU | 0 | -0.059 | -0.020 | 38.389 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ASN | 0 | -0.037 | -0.022 | 34.419 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLY | 0 | 0.011 | -0.002 | 36.438 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LEU | 0 | -0.006 | -0.005 | 31.057 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | TRP | 0 | -0.036 | -0.022 | 34.882 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | LEU | 0 | 0.016 | 0.004 | 31.960 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ASP | -1 | -0.805 | -0.885 | 35.934 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ASP | -1 | -0.837 | -0.888 | 38.213 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | VAL | 0 | -0.074 | -0.034 | 39.940 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | VAL | 0 | 0.016 | 0.003 | 38.636 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | TYR | 0 | 0.017 | 0.012 | 36.550 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | CYS | 0 | 0.002 | 0.009 | 37.435 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | PRO | 0 | 0.036 | 0.013 | 37.444 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ARG | 1 | 0.918 | 0.938 | 40.099 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | HIS | 0 | -0.021 | -0.017 | 39.374 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | VAL | 0 | 0.010 | 0.004 | 42.616 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | ILE | 0 | -0.037 | -0.021 | 44.297 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | CYS | 0 | -0.067 | -0.018 | 46.802 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | THR | 0 | 0.000 | -0.022 | 47.525 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | SER | 0 | 0.033 | -0.012 | 47.847 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | GLU | -1 | -0.956 | -0.972 | 48.843 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ASP | -1 | -0.782 | -0.869 | 50.315 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | MET | 0 | 0.000 | 0.004 | 43.596 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | LEU | 0 | 0.004 | 0.022 | 47.718 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | ASN | 0 | -0.079 | -0.033 | 49.902 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | PRO | 0 | 0.012 | 0.045 | 47.758 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ASN | 0 | 0.002 | 0.000 | 50.918 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | TYR | 0 | 0.032 | -0.030 | 45.585 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | GLU | -1 | -0.783 | -0.861 | 50.691 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ASP | -1 | -0.867 | -0.936 | 53.166 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | LEU | 0 | -0.062 | -0.041 | 51.088 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | LEU | 0 | -0.010 | -0.017 | 49.189 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ILE | 0 | 0.034 | 0.033 | 52.228 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ARG | 1 | 0.874 | 0.948 | 55.666 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LYS | 1 | 0.839 | 0.946 | 50.678 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | SER | 0 | 0.087 | 0.035 | 53.940 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ASN | 0 | 0.036 | 0.027 | 51.153 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | HIS | 0 | -0.021 | -0.010 | 50.808 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ASN | 0 | -0.057 | -0.029 | 51.920 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | PHE | 0 | 0.021 | 0.011 | 46.283 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | LEU | 0 | -0.020 | -0.007 | 46.570 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | VAL | 0 | 0.048 | 0.026 | 41.003 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLN | 0 | -0.026 | -0.016 | 40.954 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ALA | 0 | 0.055 | 0.026 | 37.420 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLY | 0 | 0.037 | 0.022 | 37.465 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ASN | 0 | -0.034 | -0.016 | 38.124 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | VAL | 0 | -0.014 | 0.000 | 41.096 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | GLN | 0 | -0.020 | -0.020 | 42.369 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | LEU | 0 | 0.021 | 0.007 | 40.448 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ARG | 1 | 0.844 | 0.922 | 44.842 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | VAL | 0 | 0.021 | 0.012 | 45.822 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ILE | 0 | -0.053 | -0.034 | 48.156 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | GLY | 0 | -0.015 | -0.014 | 48.825 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | HIS | 0 | -0.006 | 0.012 | 47.512 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | SER | 0 | -0.024 | 0.001 | 46.646 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | MET | 0 | -0.005 | 0.020 | 45.654 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | GLN | 0 | 0.003 | 0.012 | 41.090 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ASN | 0 | 0.075 | 0.036 | 42.077 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | CYS | 0 | -0.080 | -0.046 | 40.728 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | VAL | 0 | -0.062 | -0.011 | 38.323 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | LEU | 0 | 0.018 | -0.003 | 41.261 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | LYS | 1 | 0.912 | 0.959 | 41.209 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | LEU | 0 | 0.012 | -0.008 | 42.609 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | LYS | 1 | 0.875 | 0.937 | 43.384 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | VAL | 0 | 0.020 | 0.003 | 42.121 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ASP | -1 | -0.830 | -0.917 | 45.361 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | THR | 0 | -0.051 | -0.014 | 42.649 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ALA | 0 | 0.050 | -0.006 | 40.018 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | ASN | 0 | -0.033 | -0.030 | 33.714 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | PRO | 0 | -0.001 | 0.007 | 36.326 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | LYS | 1 | 0.862 | 0.926 | 30.831 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | THR | 0 | 0.044 | 0.011 | 31.325 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | PRO | 0 | -0.052 | -0.011 | 27.949 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | LYS | 1 | 0.918 | 0.944 | 28.256 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | TYR | 0 | -0.057 | -0.032 | 28.308 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | LYS | 1 | 0.852 | 0.915 | 26.417 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | PHE | 0 | 0.006 | 0.013 | 30.234 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | VAL | 0 | 0.001 | -0.007 | 27.459 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ARG | 1 | 0.829 | 0.894 | 30.850 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ILE | 0 | -0.053 | -0.012 | 25.871 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | GLN | 0 | 0.021 | -0.008 | 27.624 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | PRO | 0 | 0.022 | 0.003 | 26.949 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | GLY | 0 | 0.050 | 0.014 | 24.108 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLN | 0 | 0.000 | 0.018 | 22.246 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | THR | 0 | -0.024 | -0.029 | 17.995 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | PHE | 0 | -0.021 | -0.001 | 21.051 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | SER | 0 | 0.037 | 0.022 | 19.255 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | VAL | 0 | 0.001 | 0.005 | 21.499 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | LEU | 0 | 0.008 | 0.013 | 23.719 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ALA | 0 | 0.047 | 0.046 | 25.737 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | CYS | 0 | -0.041 | 0.002 | 28.077 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | TYR | 0 | 0.066 | 0.035 | 30.516 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ASN | 0 | -0.006 | -0.004 | 34.307 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | GLY | 0 | 0.033 | 0.017 | 34.912 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | SER | 0 | -0.065 | -0.019 | 32.671 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | PRO | 0 | 0.000 | -0.027 | 27.367 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | SER | 0 | -0.070 | -0.038 | 28.099 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | GLY | 0 | 0.031 | 0.006 | 23.997 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | VAL | 0 | -0.033 | -0.019 | 19.549 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | TYR | 0 | 0.015 | 0.022 | 19.591 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | GLN | 0 | -0.006 | 0.001 | 16.495 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | CYS | 0 | -0.037 | 0.002 | 19.316 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ALA | 0 | 0.043 | 0.012 | 21.125 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | MET | 0 | -0.012 | 0.025 | 22.680 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | ARG | 1 | 0.736 | 0.843 | 23.064 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | PRO | 0 | 0.053 | 0.011 | 26.573 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ASN | 0 | -0.057 | 0.000 | 29.503 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | PHE | 0 | 0.043 | 0.009 | 30.976 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | THR | 0 | -0.009 | -0.001 | 31.116 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | ILE | 0 | 0.009 | 0.002 | 26.845 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | LYS | 1 | 0.871 | 0.934 | 25.732 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | GLY | 0 | 0.009 | 0.008 | 25.684 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | SER | 0 | -0.028 | -0.024 | 26.589 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | PHE | 0 | -0.034 | -0.028 | 28.408 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | LEU | 0 | 0.067 | 0.044 | 31.652 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | ASN | 0 | 0.033 | 0.011 | 34.460 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | GLY | 0 | 0.051 | 0.027 | 37.453 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | SER | 0 | -0.016 | -0.018 | 32.300 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | CYS | 0 | -0.073 | -0.031 | 33.530 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | GLY | 0 | 0.044 | -0.001 | 35.083 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | SER | 0 | -0.044 | -0.019 | 29.621 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | VAL | 0 | 0.001 | -0.006 | 28.107 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | GLY | 0 | -0.027 | -0.030 | 25.918 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | PHE | 0 | -0.035 | -0.035 | 21.505 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | ASN | 0 | 0.044 | 0.003 | 20.839 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ILE | 0 | -0.041 | -0.007 | 19.802 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | ASP | -1 | -0.801 | -0.892 | 19.996 | -0.361 | -0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | TYR | 0 | 0.011 | 0.005 | 18.631 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | ASP | -1 | -0.796 | -0.895 | 20.792 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | CYS | 0 | -0.077 | -0.028 | 24.136 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | VAL | 0 | -0.012 | 0.003 | 24.523 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | SER | 0 | -0.012 | -0.018 | 25.129 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | PHE | 0 | 0.053 | 0.023 | 26.274 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | CYS | 0 | -0.017 | 0.013 | 25.788 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | TYR | 0 | 0.032 | 0.041 | 28.416 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | MET | 0 | 0.034 | 0.045 | 30.308 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | HIS | 0 | 0.025 | 0.023 | 31.539 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | HIS | 1 | 0.797 | 0.896 | 33.345 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | MET | 0 | 0.050 | 0.029 | 36.221 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | GLU | -1 | -0.837 | -0.899 | 34.344 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | LEU | 0 | -0.028 | -0.013 | 35.989 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | PRO | 0 | 0.019 | -0.003 | 37.479 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | THR | 0 | -0.032 | -0.024 | 36.040 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | GLY | 0 | 0.017 | 0.017 | 34.457 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | VAL | 0 | -0.045 | -0.005 | 31.079 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | HIS | 0 | -0.032 | -0.023 | 30.635 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | ALA | 0 | 0.037 | 0.018 | 32.170 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | GLY | 0 | 0.027 | -0.010 | 33.846 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | THR | 0 | -0.057 | -0.021 | 34.678 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | ASP | -1 | -0.711 | -0.833 | 33.039 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | LEU | 0 | -0.039 | -0.026 | 31.639 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | GLU | -1 | -0.944 | -0.966 | 35.177 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | GLY | 0 | -0.018 | -0.003 | 37.638 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | ASN | 0 | 0.014 | -0.003 | 37.845 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | PHE | 0 | 0.043 | 0.004 | 36.755 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | TYR | 0 | -0.069 | -0.014 | 30.811 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | GLY | 0 | 0.023 | 0.000 | 34.700 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | PRO | 0 | -0.069 | -0.030 | 36.512 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | PHE | 0 | -0.028 | -0.011 | 34.835 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | VAL | 0 | 0.042 | 0.021 | 40.146 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | ASP | -1 | -0.713 | -0.794 | 41.527 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | ARG | 1 | 0.873 | 0.925 | 42.832 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | GLN | 0 | -0.009 | -0.007 | 42.129 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | THR | 0 | -0.001 | -0.017 | 44.790 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | ALA | 0 | -0.033 | -0.016 | 43.802 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | GLN | 0 | 0.002 | 0.003 | 41.024 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | ALA | 0 | 0.013 | 0.015 | 40.283 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | ALA | 0 | 0.013 | 0.013 | 35.067 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | GLY | 0 | -0.004 | -0.006 | 36.357 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | THR | 0 | 0.029 | 0.004 | 33.090 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | ASP | -1 | -0.833 | -0.895 | 28.560 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | THR | 0 | 0.027 | 0.014 | 28.647 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | THR | 0 | -0.033 | -0.024 | 22.450 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | ILE | 0 | -0.032 | -0.006 | 22.141 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | THR | 0 | 0.033 | -0.019 | 21.408 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | VAL | 0 | 0.028 | 0.007 | 20.495 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | ASN | 0 | -0.001 | -0.005 | 18.201 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | VAL | 0 | 0.013 | 0.024 | 16.610 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | LEU | 0 | -0.017 | -0.015 | 16.028 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | ALA | 0 | 0.016 | 0.021 | 14.983 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | TRP | 0 | -0.028 | -0.023 | 11.898 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | LEU | 0 | 0.011 | 0.005 | 11.249 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | TYR | 0 | -0.004 | -0.030 | 11.468 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | ALA | 0 | 0.029 | 0.018 | 8.270 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | ALA | 0 | -0.007 | -0.011 | 6.769 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | VAL | 0 | 0.003 | 0.016 | 7.366 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | ILE | 0 | -0.051 | -0.019 | 4.930 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | ASN | 0 | -0.077 | -0.046 | 2.247 | -7.516 | -5.689 | 2.456 | -1.932 | -2.351 | -0.021 |
215 | A | 215 | GLY | 0 | -0.029 | -0.015 | 3.779 | 2.409 | 2.491 | -0.001 | 0.000 | -0.080 | 0.000 |
216 | A | 216 | ASP | -1 | -0.864 | -0.939 | 6.615 | 0.673 | 0.673 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | ARG | 1 | 0.955 | 0.961 | 7.554 | -1.120 | -1.120 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | TRP | 0 | -0.037 | -0.009 | 12.228 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | PHE | 0 | 0.011 | 0.003 | 11.790 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | LEU | 0 | -0.026 | -0.006 | 13.395 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | ASN | 0 | -0.011 | -0.014 | 17.147 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | ARG | 1 | 0.908 | 0.956 | 20.888 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 223 | PHE | 0 | -0.094 | -0.043 | 23.666 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 224 | THR | 0 | 0.057 | 0.006 | 23.850 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 225 | THR | 0 | -0.026 | -0.013 | 25.399 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 226 | THR | 0 | 0.021 | 0.014 | 27.706 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 227 | LEU | 0 | 0.091 | 0.040 | 26.984 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 228 | ASN | 0 | -0.008 | -0.011 | 29.245 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 229 | ASP | -1 | -0.867 | -0.934 | 31.016 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 230 | PHE | 0 | 0.006 | 0.003 | 23.419 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 231 | ASN | 0 | 0.040 | 0.003 | 28.376 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 232 | LEU | 0 | -0.019 | 0.007 | 30.042 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 233 | VAL | 0 | -0.017 | -0.012 | 27.984 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 234 | ALA | 0 | 0.015 | 0.008 | 27.132 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 235 | MET | 0 | 0.045 | 0.010 | 28.439 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 236 | LYS | 1 | 0.892 | 0.969 | 31.678 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 237 | TYR | 0 | -0.032 | -0.025 | 27.612 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 238 | ASN | 0 | -0.032 | -0.010 | 28.280 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 239 | TYR | 0 | 0.042 | 0.016 | 21.783 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 240 | GLU | -1 | -0.884 | -0.893 | 26.012 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 241 | PRO | 0 | -0.011 | -0.001 | 27.130 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 242 | LEU | 0 | -0.015 | -0.005 | 23.131 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 243 | THR | 0 | 0.033 | -0.004 | 27.163 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 244 | GLN | 0 | 0.028 | -0.012 | 27.003 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 245 | ASP | -1 | -0.810 | -0.882 | 26.960 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 246 | HIS | 0 | 0.017 | 0.014 | 23.640 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 247 | VAL | 0 | -0.036 | -0.018 | 22.556 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 248 | ASP | -1 | -0.841 | -0.910 | 22.678 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 249 | ILE | 0 | -0.060 | -0.022 | 20.043 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 250 | LEU | 0 | -0.041 | -0.019 | 17.238 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 251 | GLY | 0 | 0.039 | 0.033 | 18.090 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 252 | PRO | 0 | -0.003 | -0.014 | 16.507 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 253 | LEU | 0 | 0.023 | 0.019 | 12.068 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 254 | SER | 0 | -0.048 | -0.027 | 14.376 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 255 | ALA | 0 | -0.030 | -0.024 | 16.849 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 256 | GLN | 0 | -0.043 | -0.015 | 9.169 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 257 | THR | 0 | -0.043 | -0.049 | 10.636 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 258 | GLY | 0 | -0.001 | 0.019 | 13.157 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 259 | ILE | 0 | 0.005 | 0.015 | 13.661 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 260 | ALA | 0 | 0.057 | 0.057 | 17.325 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 261 | VAL | 0 | 0.066 | 0.026 | 19.649 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 262 | LEU | 0 | -0.005 | -0.010 | 20.759 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 263 | ASP | -1 | -0.798 | -0.889 | 20.390 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 264 | MET | 0 | -0.022 | 0.010 | 13.844 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 265 | CYS | 0 | -0.054 | -0.027 | 18.960 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 266 | ALA | 0 | 0.011 | 0.017 | 22.059 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 267 | SER | 0 | 0.022 | 0.011 | 18.342 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 268 | LEU | 0 | -0.010 | -0.008 | 19.335 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 269 | LYS | 1 | 0.826 | 0.906 | 20.778 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 270 | GLU | -1 | -0.857 | -0.923 | 22.803 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 271 | LEU | 0 | 0.012 | 0.001 | 17.267 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 272 | LEU | 0 | -0.074 | -0.024 | 21.947 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 273 | GLN | 0 | -0.069 | -0.041 | 24.763 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 274 | ASN | 0 | -0.039 | -0.013 | 25.189 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 275 | GLY | 0 | 0.011 | 0.022 | 23.764 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 276 | MET | 0 | 0.002 | -0.004 | 16.504 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 277 | ASN | 0 | -0.065 | -0.031 | 20.551 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 278 | GLY | 0 | 0.013 | 0.013 | 21.865 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 279 | ARG | 1 | 0.854 | 0.935 | 14.987 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 280 | THR | 0 | 0.005 | -0.009 | 13.170 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 281 | ILE | 0 | -0.006 | 0.000 | 11.701 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 282 | LEU | 0 | 0.014 | 0.010 | 6.493 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 283 | GLY | 0 | -0.027 | -0.010 | 9.781 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 284 | SER | 0 | -0.028 | -0.007 | 12.241 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 285 | ALA | 0 | 0.027 | -0.005 | 15.121 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 286 | LEU | 0 | -0.050 | -0.011 | 18.101 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 287 | LEU | 0 | 0.022 | 0.006 | 17.271 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 288 | GLU | -1 | -0.802 | -0.878 | 14.548 | -0.389 | -0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 289 | ASP | -1 | -0.713 | -0.806 | 17.067 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 290 | GLU | -1 | -0.751 | -0.850 | 18.001 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 291 | PHE | 0 | -0.028 | 0.004 | 11.832 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 292 | THR | 0 | 0.004 | 0.007 | 15.742 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 293 | PRO | 0 | 0.052 | -0.006 | 15.281 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 294 | PHE | 0 | 0.025 | 0.014 | 14.901 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 295 | ASP | -1 | -0.737 | -0.799 | 13.820 | -0.663 | -0.663 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 296 | VAL | 0 | 0.046 | 0.032 | 9.815 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 297 | VAL | 0 | 0.065 | 0.042 | 9.808 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 298 | ARG | 1 | 0.848 | 0.932 | 11.061 | 0.689 | 0.689 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 299 | GLN | 0 | -0.022 | -0.030 | 6.903 | -0.411 | -0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 300 | CYS | 0 | -0.070 | -0.047 | 6.086 | -0.694 | -0.694 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 301 | SER | 0 | -0.080 | -0.053 | 7.155 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 302 | GLY | 0 | -0.011 | 0.009 | 8.746 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 303 | VAL | 0 | -0.032 | -0.012 | 9.263 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 304 | THR | 0 | -0.021 | -0.012 | 12.868 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 305 | PHE | 0 | -0.045 | -0.046 | 14.813 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 306 | GLN | -1 | -0.898 | -0.924 | 18.327 | -0.374 | -0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 401 | HOH | 0 | -0.025 | -0.021 | 41.076 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 404 | HOH | 0 | -0.042 | -0.042 | 50.714 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 408 | HOH | 0 | -0.020 | -0.034 | 16.019 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 409 | HOH | 0 | -0.018 | -0.029 | 33.140 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 410 | HOH | 0 | -0.019 | -0.007 | 18.265 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 411 | HOH | 0 | 0.003 | 0.008 | 15.337 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 412 | HOH | 0 | -0.028 | -0.032 | 23.927 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 414 | HOH | 0 | 0.015 | 0.012 | 44.274 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 415 | HOH | 0 | -0.056 | -0.048 | 21.272 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 416 | HOH | 0 | -0.005 | -0.028 | 28.865 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 417 | HOH | 0 | -0.041 | -0.032 | 42.397 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 418 | HOH | 0 | -0.001 | -0.014 | 18.581 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 419 | HOH | 0 | -0.007 | -0.012 | 21.203 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 421 | HOH | 0 | -0.013 | -0.009 | 12.071 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 423 | HOH | 0 | -0.002 | -0.010 | 25.485 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 425 | HOH | 0 | -0.020 | -0.044 | 16.166 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 426 | HOH | 0 | -0.029 | -0.032 | 23.929 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 427 | HOH | 0 | 0.000 | -0.012 | 18.925 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 428 | HOH | 0 | -0.027 | -0.041 | 24.764 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 431 | HOH | 0 | -0.024 | -0.031 | 31.681 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 432 | HOH | 0 | -0.008 | -0.011 | 16.507 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 433 | HOH | 0 | 0.027 | 0.015 | 34.980 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 434 | HOH | 0 | 0.007 | -0.001 | 41.133 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 437 | HOH | 0 | -0.026 | -0.037 | 41.878 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 438 | HOH | 0 | -0.019 | -0.034 | 45.392 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 439 | HOH | 0 | -0.027 | -0.025 | 35.183 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 440 | HOH | 0 | -0.011 | -0.021 | 20.722 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 441 | HOH | 0 | -0.020 | -0.010 | 14.016 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 442 | HOH | 0 | 0.033 | 0.020 | 21.942 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 449 | HOH | 0 | -0.010 | -0.011 | 50.809 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 452 | HOH | 0 | -0.034 | -0.039 | 53.419 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 454 | HOH | 0 | -0.003 | -0.002 | 11.387 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 456 | HOH | 0 | 0.050 | 0.023 | 13.271 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 457 | HOH | 0 | 0.004 | -0.012 | 55.740 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 467 | HOH | 0 | -0.035 | -0.031 | 20.501 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 469 | HOH | 0 | -0.002 | -0.007 | 17.593 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 470 | HOH | 0 | -0.042 | -0.037 | 48.463 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 475 | HOH | 0 | -0.059 | -0.044 | 31.939 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 481 | HOH | 0 | 0.037 | 0.024 | 18.050 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |