![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 59V5Z
Calculation Name: 5R80-A-Xray108
Preferred Name:
Target Type:
Ligand Name: methyl 4-sulfamoylbenzoate
ligand 3-letter code: RZG
PDB ID: 5R80
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 | 307 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -4309656.568157 |
---|---|
FMO2-HF: Nuclear repulsion | 4187307.839758 |
FMO2-HF: Total energy | -122348.728399 |
FMO2-MP2: Total energy | -122692.685542 |
3D Structure
Ligand structure
RZG
![ligand structure](./Kdata/F013360/ligand_interaction/ligand_F013360.png)
Ligand Interaction
![ligand interaction](./Kdata/F013360/ligand_interaction/ligand_interaction_F013360.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. |
-64.000 | -46.391 | 31.938 | -13.865 | -35.675 | 0.023 |
Interactive mode: IFIE and PIEDA for fragment #307(A:1001:RZG )
Summations of interaction energy for
fragment #307(A:1001:RZG )
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. |
-64 | -46.391 | 31.938 | -13.865 | -35.675 | -0.023 |
Interaction energy analysis for fragmet #307(A:1001:RZG )
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 | -0.006 | 0.000 | 39.147 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | A | 2 | GLY | 0 | -0.046 | -0.017 | 36.292 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | A | 3 | PHE | 0 | 0.006 | -0.010 | 29.761 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | A | 4 | ARG | 1 | 0.946 | 0.962 | 28.656 | 0.547 | 0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | LYS | 1 | 0.902 | 0.953 | 22.235 | 0.826 | 0.826 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | MET | 0 | -0.022 | 0.002 | 26.013 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ALA | 0 | -0.002 | 0.009 | 22.781 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | PHE | 0 | -0.004 | -0.019 | 23.540 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | PRO | 0 | 0.019 | 0.003 | 24.619 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | SER | 0 | 0.009 | -0.027 | 21.890 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | GLY | 0 | 0.050 | 0.038 | 22.979 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | LYS | 1 | 0.843 | 0.907 | 24.896 | 0.460 | 0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | VAL | 0 | 0.028 | 0.022 | 18.674 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLU | -1 | -0.822 | -0.903 | 20.411 | -0.845 | -0.845 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLY | 0 | -0.077 | -0.029 | 21.371 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | CYS | 0 | -0.018 | 0.002 | 20.142 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | MET | 0 | -0.056 | 0.022 | 14.361 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | VAL | 0 | -0.018 | -0.012 | 16.298 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | GLN | 0 | -0.021 | -0.004 | 14.472 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | VAL | 0 | -0.013 | -0.018 | 12.251 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | THR | 0 | -0.014 | -0.022 | 12.297 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | CYS | 0 | -0.032 | -0.012 | 12.180 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLY | 0 | -0.004 | 0.001 | 12.672 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | THR | 0 | 0.004 | -0.005 | 11.509 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | THR | 0 | -0.044 | -0.001 | 7.472 | -0.325 | -0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | THR | 0 | 0.021 | 0.010 | 10.224 | 0.359 | 0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | LEU | 0 | -0.043 | -0.013 | 6.009 | -0.593 | -0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ASN | 0 | -0.051 | -0.028 | 9.549 | 0.724 | 0.724 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLY | 0 | 0.039 | 0.011 | 10.922 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LEU | 0 | -0.008 | -0.003 | 13.712 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | TRP | 0 | -0.027 | -0.027 | 16.517 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | LEU | 0 | 0.000 | 0.003 | 19.881 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ASP | -1 | -0.789 | -0.887 | 22.401 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ASP | -1 | -0.845 | -0.890 | 24.632 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | VAL | 0 | 0.008 | 0.008 | 19.090 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | VAL | 0 | -0.012 | -0.009 | 15.606 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | TYR | 0 | 0.023 | 0.016 | 14.830 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | CYS | 0 | 0.015 | -0.004 | 10.569 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | PRO | 0 | 0.055 | 0.037 | 6.280 | 0.354 | 0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ARG | 1 | 0.816 | 0.873 | 8.074 | -2.318 | -2.318 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | HIS | 0 | -0.031 | -0.030 | 2.372 | -1.590 | 0.241 | 1.299 | -0.833 | -2.296 | -0.002 |
42 | A | 42 | VAL | 0 | 0.028 | 0.010 | 6.401 | -0.535 | -0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | ILE | 0 | -0.067 | -0.041 | 8.412 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | CYS | 0 | -0.057 | -0.015 | 6.098 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | THR | 0 | -0.017 | -0.036 | 8.771 | -0.707 | -0.707 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | SER | 0 | 0.023 | -0.018 | 7.073 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | GLU | -1 | -0.975 | -0.976 | 7.498 | 1.213 | 1.213 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ASP | -1 | -0.788 | -0.873 | 8.970 | 1.488 | 1.488 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | MET | 0 | -0.023 | -0.004 | 2.643 | -1.466 | -0.597 | 2.887 | -0.835 | -2.920 | 0.009 |
50 | A | 50 | LEU | 0 | 0.015 | 0.023 | 4.706 | 2.480 | 2.641 | 0.000 | -0.004 | -0.156 | 0.000 |
51 | A | 51 | ASN | 0 | -0.051 | -0.039 | 7.207 | 0.587 | 0.587 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | PRO | 0 | 0.025 | 0.038 | 5.313 | -0.779 | -0.779 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ASN | 0 | 0.002 | -0.001 | 8.525 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | TYR | 0 | 0.027 | -0.034 | 4.599 | -1.248 | -1.203 | 0.000 | -0.005 | -0.039 | 0.000 |
55 | A | 55 | GLU | -1 | -0.868 | -0.940 | 11.411 | 0.511 | 0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ASP | -1 | -0.820 | -0.906 | 14.854 | 0.746 | 0.746 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | LEU | 0 | -0.042 | -0.031 | 10.242 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | LEU | 0 | -0.009 | -0.010 | 14.234 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ILE | 0 | -0.012 | 0.007 | 15.753 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ARG | 1 | 0.783 | 0.894 | 17.533 | -0.658 | -0.658 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LYS | 1 | 0.888 | 0.971 | 13.830 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | SER | 0 | 0.011 | -0.007 | 18.729 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ASN | 0 | 0.002 | 0.011 | 20.143 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | HIS | 0 | 0.055 | 0.017 | 20.727 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ASN | 0 | -0.039 | -0.020 | 17.941 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | PHE | 0 | -0.002 | 0.001 | 13.730 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | LEU | 0 | 0.015 | 0.013 | 16.955 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | VAL | 0 | 0.042 | 0.028 | 16.729 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLN | 0 | -0.039 | -0.014 | 18.127 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ALA | 0 | 0.074 | 0.039 | 19.006 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLY | 0 | 0.027 | 0.013 | 21.184 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ASN | 0 | -0.027 | -0.017 | 22.068 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | VAL | 0 | -0.014 | -0.005 | 24.387 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | GLN | 0 | -0.010 | -0.010 | 20.879 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | LEU | 0 | -0.006 | 0.001 | 21.284 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ARG | 1 | 0.918 | 0.959 | 22.874 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | VAL | 0 | 0.024 | 0.022 | 19.577 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ILE | 0 | -0.054 | -0.042 | 22.851 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | GLY | 0 | -0.006 | -0.004 | 23.061 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | HIS | 1 | 0.864 | 0.932 | 17.768 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | SER | 0 | -0.020 | 0.002 | 18.345 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | MET | 0 | 0.027 | 0.029 | 12.874 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | GLN | 0 | -0.015 | 0.010 | 15.419 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ASN | 0 | -0.025 | -0.014 | 13.545 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | CYS | 0 | -0.028 | -0.022 | 8.192 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | VAL | 0 | -0.002 | 0.007 | 9.644 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | LEU | 0 | -0.043 | -0.022 | 12.004 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | LYS | 1 | 0.899 | 0.950 | 13.903 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | LEU | 0 | -0.016 | -0.024 | 15.069 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | LYS | 1 | 0.842 | 0.918 | 18.720 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | VAL | 0 | -0.003 | -0.012 | 21.200 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ASP | -1 | -0.882 | -0.941 | 23.888 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | THR | 0 | -0.023 | -0.013 | 26.388 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ALA | 0 | 0.020 | -0.008 | 25.830 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | ASN | 0 | -0.008 | -0.029 | 22.950 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | PRO | 0 | -0.022 | -0.002 | 25.902 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | LYS | 1 | 0.903 | 0.952 | 25.766 | 0.559 | 0.559 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | THR | 0 | -0.005 | -0.001 | 25.036 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | PRO | 0 | -0.054 | -0.008 | 24.515 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | LYS | 1 | 0.904 | 0.921 | 26.983 | 0.322 | 0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | TYR | 0 | -0.058 | -0.050 | 22.781 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | LYS | 1 | 0.880 | 0.930 | 24.151 | 0.396 | 0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | PHE | 0 | -0.004 | 0.000 | 19.705 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | VAL | 0 | -0.002 | -0.010 | 20.688 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ARG | 1 | 0.821 | 0.894 | 15.204 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ILE | 0 | -0.036 | -0.014 | 17.982 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | GLN | 0 | 0.038 | 0.009 | 20.039 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | PRO | 0 | 0.029 | 0.010 | 19.247 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | GLY | 0 | 0.017 | -0.004 | 20.573 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLN | 0 | -0.056 | -0.024 | 22.246 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | THR | 0 | -0.036 | -0.041 | 21.152 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | PHE | 0 | 0.021 | 0.013 | 14.940 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | SER | 0 | 0.021 | 0.015 | 19.930 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | VAL | 0 | 0.013 | 0.021 | 13.763 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | LEU | 0 | 0.003 | 0.017 | 16.552 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ALA | 0 | 0.055 | 0.045 | 13.662 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | CYS | 0 | -0.053 | -0.012 | 13.064 | 0.343 | 0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | TYR | 0 | 0.059 | 0.028 | 11.017 | -0.551 | -0.551 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ASN | 0 | -0.022 | -0.010 | 12.801 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | GLY | 0 | 0.058 | 0.029 | 14.011 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | SER | 0 | -0.060 | -0.021 | 15.819 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | PRO | 0 | 0.000 | -0.025 | 16.829 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | SER | 0 | -0.082 | -0.031 | 16.335 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | GLY | 0 | 0.028 | 0.005 | 18.034 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | VAL | 0 | -0.012 | -0.005 | 18.204 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | TYR | 0 | 0.010 | 0.016 | 13.432 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | GLN | 0 | 0.064 | 0.041 | 19.516 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | CYS | 0 | -0.063 | -0.022 | 16.743 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ALA | 0 | 0.052 | 0.019 | 18.088 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | MET | 0 | -0.032 | 0.014 | 14.534 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | ARG | 1 | 0.714 | 0.803 | 14.734 | 1.022 | 1.022 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | PRO | 0 | 0.034 | 0.009 | 17.064 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ASN | 0 | -0.052 | 0.003 | 13.376 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | PHE | 0 | -0.018 | -0.029 | 13.434 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | THR | 0 | -0.029 | -0.005 | 9.936 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | ILE | 0 | 0.021 | 0.005 | 11.209 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | LYS | 1 | 0.882 | 0.931 | 11.038 | 0.690 | 0.690 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | GLY | 0 | 0.022 | 0.011 | 11.319 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | SER | 0 | -0.043 | -0.029 | 12.222 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | PHE | 0 | -0.039 | -0.029 | 8.412 | 0.418 | 0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | LEU | 0 | 0.062 | 0.044 | 8.963 | -0.706 | -0.706 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | ASN | 0 | 0.066 | 0.023 | 6.977 | -1.325 | -1.325 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | GLY | 0 | 0.041 | 0.019 | 7.233 | 0.882 | 0.882 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | SER | 0 | -0.021 | -0.018 | 8.337 | 0.416 | 0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | CYS | 0 | -0.053 | -0.007 | 3.920 | -0.283 | -0.098 | 0.028 | -0.067 | -0.146 | -0.001 |
146 | A | 146 | GLY | 0 | 0.047 | 0.013 | 6.624 | 0.595 | 0.595 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | SER | 0 | -0.045 | -0.023 | 9.503 | 0.483 | 0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | VAL | 0 | -0.008 | -0.019 | 11.278 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | GLY | 0 | -0.030 | -0.037 | 14.050 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | PHE | 0 | -0.030 | -0.041 | 16.375 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | ASN | 0 | -0.009 | -0.026 | 19.963 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ILE | 0 | -0.029 | -0.005 | 23.587 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | ASP | -1 | -0.801 | -0.894 | 26.674 | -0.399 | -0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | TYR | 0 | 0.025 | 0.011 | 29.959 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | ASP | -1 | -0.868 | -0.926 | 30.770 | -0.361 | -0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | CYS | 0 | -0.022 | 0.009 | 27.256 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | VAL | 0 | -0.007 | -0.003 | 22.150 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | SER | 0 | -0.015 | -0.006 | 23.279 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | PHE | 0 | 0.027 | 0.004 | 17.835 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | CYS | 0 | 0.028 | 0.015 | 17.619 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | TYR | 0 | -0.017 | 0.025 | 9.368 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | MET | 0 | 0.011 | 0.039 | 9.375 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | HIS | 0 | 0.039 | 0.020 | 6.476 | 0.869 | 0.869 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | HIS | 0 | -0.032 | -0.020 | 4.785 | 0.379 | 0.594 | 0.000 | -0.014 | -0.200 | 0.000 |
165 | A | 165 | MET | 0 | -0.034 | 0.002 | 2.146 | -8.433 | -6.516 | 6.778 | -2.062 | -6.633 | 0.003 |
166 | A | 166 | GLU | -1 | -0.843 | -0.895 | 3.442 | -6.455 | -5.097 | 0.019 | -0.276 | -1.101 | -0.002 |
167 | A | 167 | LEU | 0 | 0.004 | 0.018 | 1.829 | -21.650 | -22.721 | 10.687 | -5.073 | -4.544 | -0.059 |
168 | A | 168 | PRO | 0 | 0.009 | -0.005 | 2.530 | -4.164 | -1.846 | 2.466 | -1.224 | -3.561 | 0.014 |
169 | A | 169 | THR | 0 | -0.029 | -0.021 | 4.144 | -1.405 | -1.175 | 0.017 | -0.044 | -0.202 | 0.001 |
170 | A | 170 | GLY | 0 | 0.027 | 0.024 | 5.119 | 0.367 | 0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | VAL | 0 | -0.039 | -0.007 | 6.513 | 0.407 | 0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | HIS | 0 | -0.045 | -0.038 | 6.001 | -1.289 | -1.289 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | ALA | 0 | 0.061 | 0.026 | 6.441 | 1.176 | 1.176 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | GLY | 0 | 0.028 | -0.003 | 7.177 | -0.909 | -0.909 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | THR | 0 | -0.034 | -0.009 | 9.253 | 0.364 | 0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | ASP | -1 | -0.705 | -0.837 | 11.785 | -0.511 | -0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | LEU | 0 | -0.016 | -0.021 | 13.888 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | GLU | -1 | -0.914 | -0.946 | 15.950 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | GLY | 0 | -0.002 | 0.004 | 12.617 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | ASN | 0 | -0.022 | -0.019 | 12.132 | 0.352 | 0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | PHE | 0 | 0.062 | 0.020 | 5.951 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | TYR | 0 | -0.054 | -0.014 | 11.522 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | GLY | 0 | 0.054 | 0.018 | 11.272 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | PRO | 0 | -0.069 | -0.037 | 10.854 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | PHE | 0 | -0.030 | -0.006 | 6.288 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | VAL | 0 | 0.037 | 0.012 | 5.590 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | ASP | -1 | -0.718 | -0.833 | 3.343 | 1.248 | 2.181 | 0.063 | -0.385 | -0.610 | 0.002 |
188 | A | 188 | ARG | 1 | 0.904 | 0.952 | 3.060 | -2.734 | -1.375 | 1.120 | -0.495 | -1.984 | 0.005 |
189 | A | 189 | GLN | 0 | 0.009 | 0.012 | 2.562 | -16.794 | -10.548 | 6.488 | -3.421 | -9.312 | 0.007 |
190 | A | 190 | THR | 0 | -0.024 | -0.025 | 3.677 | -0.121 | -0.316 | 0.059 | 1.128 | -0.992 | 0.002 |
191 | A | 191 | ALA | 0 | 0.009 | -0.008 | 3.709 | 0.075 | 0.722 | 0.010 | -0.125 | -0.532 | -0.001 |
192 | A | 192 | GLN | 0 | -0.005 | 0.009 | 3.284 | -2.083 | -1.522 | 0.017 | -0.130 | -0.447 | -0.001 |
193 | A | 193 | ALA | 0 | -0.003 | 0.006 | 6.295 | -0.412 | -0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | ALA | 0 | 0.039 | 0.021 | 8.871 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | GLY | 0 | 0.009 | 0.004 | 10.905 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | THR | 0 | 0.009 | -0.011 | 14.619 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | ASP | -1 | -0.820 | -0.879 | 15.166 | -0.918 | -0.918 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | THR | 0 | -0.029 | -0.036 | 17.123 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | THR | 0 | -0.020 | -0.014 | 20.338 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | ILE | 0 | -0.017 | 0.005 | 20.478 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | THR | 0 | 0.009 | -0.031 | 24.341 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | VAL | 0 | 0.022 | 0.009 | 27.632 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | ASN | 0 | -0.026 | -0.034 | 24.028 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | VAL | 0 | 0.025 | 0.026 | 26.476 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | LEU | 0 | -0.014 | -0.013 | 28.711 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | ALA | 0 | 0.027 | 0.023 | 30.350 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | TRP | 0 | 0.014 | 0.011 | 29.154 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | LEU | 0 | 0.007 | 0.000 | 31.235 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | TYR | 0 | -0.022 | -0.043 | 34.065 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | ALA | 0 | 0.035 | 0.012 | 33.099 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | ALA | 0 | -0.014 | -0.007 | 34.197 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | VAL | 0 | -0.029 | -0.009 | 35.912 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | ILE | 0 | -0.048 | -0.021 | 37.532 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | ASN | 0 | -0.034 | -0.032 | 36.745 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 215 | GLY | 0 | 0.005 | 0.013 | 39.387 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 216 | ASP | -1 | -0.845 | -0.918 | 36.042 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | ARG | 1 | 0.937 | 0.950 | 38.446 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | TRP | 0 | -0.070 | -0.039 | 34.934 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | PHE | 0 | 0.015 | 0.005 | 36.386 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | LEU | 0 | -0.002 | 0.009 | 38.962 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | ASN | 0 | -0.012 | 0.002 | 40.303 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | ARG | 1 | 0.914 | 0.946 | 43.264 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 223 | PHE | 0 | -0.040 | -0.012 | 42.143 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 224 | THR | 0 | 0.041 | -0.011 | 42.825 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 225 | THR | 0 | -0.049 | -0.057 | 38.507 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 226 | THR | 0 | 0.013 | 0.002 | 40.899 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 227 | LEU | 0 | 0.078 | 0.038 | 36.060 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 228 | ASN | 0 | -0.006 | -0.003 | 36.650 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 229 | ASP | -1 | -0.831 | -0.885 | 37.348 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 230 | PHE | 0 | 0.021 | 0.004 | 31.680 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 231 | ASN | 0 | 0.052 | 0.010 | 32.722 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 232 | LEU | 0 | -0.022 | 0.008 | 32.343 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 233 | VAL | 0 | -0.016 | -0.004 | 32.622 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 234 | ALA | 0 | 0.002 | -0.014 | 29.457 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 235 | MET | 0 | 0.010 | 0.000 | 28.311 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 236 | LYS | 1 | 0.907 | 0.972 | 27.837 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 237 | TYR | 0 | -0.041 | -0.030 | 27.277 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 238 | ASN | 0 | -0.032 | -0.007 | 22.564 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 239 | TYR | 0 | 0.032 | 0.009 | 23.596 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 240 | GLU | -1 | -0.866 | -0.900 | 23.211 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 241 | PRO | 0 | -0.018 | 0.001 | 26.133 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 242 | LEU | 0 | 0.003 | 0.004 | 29.534 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 243 | THR | 0 | 0.016 | -0.014 | 31.198 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 244 | GLN | 0 | 0.003 | -0.034 | 33.882 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 245 | ASP | -1 | -0.840 | -0.907 | 32.868 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 246 | HIS | 0 | -0.003 | 0.008 | 28.422 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 247 | VAL | 0 | -0.016 | -0.013 | 33.381 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 248 | ASP | -1 | -0.840 | -0.912 | 36.875 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 249 | ILE | 0 | -0.067 | -0.031 | 31.701 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 250 | LEU | 0 | -0.036 | -0.014 | 32.927 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 251 | GLY | 0 | 0.033 | 0.028 | 36.363 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 252 | PRO | 0 | -0.024 | -0.029 | 37.990 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 253 | LEU | 0 | 0.003 | 0.017 | 34.421 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 254 | SER | 0 | -0.027 | -0.017 | 39.039 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 255 | ALA | 0 | -0.023 | -0.010 | 41.286 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 256 | GLN | 0 | -0.049 | -0.025 | 40.280 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 257 | THR | 0 | -0.049 | -0.048 | 40.230 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 258 | GLY | 0 | 0.013 | 0.019 | 43.422 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 259 | ILE | 0 | -0.019 | 0.004 | 41.224 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 260 | ALA | 0 | 0.089 | 0.069 | 41.798 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 261 | VAL | 0 | 0.054 | 0.021 | 36.908 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 262 | LEU | 0 | -0.006 | 0.002 | 38.493 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 263 | ASP | -1 | -0.784 | -0.880 | 40.253 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 264 | MET | 0 | -0.021 | 0.014 | 36.022 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 265 | CYS | 0 | -0.064 | -0.045 | 35.630 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 266 | ALA | 0 | 0.022 | 0.017 | 36.352 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 267 | SER | 0 | -0.012 | -0.007 | 37.713 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 268 | LEU | 0 | -0.008 | 0.003 | 30.297 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 269 | LYS | 1 | 0.864 | 0.937 | 33.747 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 270 | GLU | -1 | -0.856 | -0.941 | 35.204 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 271 | LEU | 0 | -0.015 | 0.002 | 32.827 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 272 | LEU | 0 | -0.052 | -0.020 | 28.903 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 273 | GLN | 0 | -0.099 | -0.042 | 31.933 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 274 | ASN | 0 | -0.085 | -0.049 | 34.710 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 275 | GLY | 0 | 0.029 | 0.022 | 31.993 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 276 | MET | 0 | -0.010 | -0.003 | 30.813 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 277 | ASN | 0 | -0.042 | -0.019 | 33.776 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 278 | GLY | 0 | 0.014 | 0.008 | 33.635 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 279 | ARG | 1 | 0.853 | 0.945 | 34.654 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 280 | THR | 0 | -0.011 | -0.016 | 31.771 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 281 | ILE | 0 | -0.015 | 0.004 | 31.999 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 282 | LEU | 0 | -0.012 | -0.001 | 31.332 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 283 | GLY | 0 | -0.043 | -0.014 | 30.797 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 284 | SER | 0 | -0.022 | -0.010 | 26.103 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 285 | ALA | 0 | 0.008 | -0.008 | 27.966 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 286 | LEU | 0 | -0.004 | -0.003 | 22.670 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 287 | LEU | 0 | -0.014 | -0.021 | 26.731 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 288 | GLU | -1 | -0.828 | -0.889 | 24.299 | -0.717 | -0.717 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 289 | ASP | -1 | -0.719 | -0.831 | 21.674 | -0.626 | -0.626 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 290 | GLU | -1 | -0.844 | -0.920 | 18.292 | -1.152 | -1.152 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 291 | PHE | 0 | -0.037 | -0.028 | 22.999 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 292 | THR | 0 | 0.025 | 0.008 | 25.783 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 293 | PRO | 0 | 0.048 | -0.001 | 28.081 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 294 | PHE | 0 | 0.011 | 0.012 | 29.590 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 295 | ASP | -1 | -0.741 | -0.811 | 26.750 | -0.599 | -0.599 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 296 | VAL | 0 | 0.000 | 0.009 | 30.060 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 297 | VAL | 0 | 0.027 | 0.016 | 32.783 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 298 | ARG | 1 | 0.904 | 0.944 | 27.962 | 0.529 | 0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 299 | GLN | 0 | -0.009 | -0.015 | 29.938 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 300 | CYS | 0 | -0.065 | -0.037 | 33.898 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 301 | SER | 0 | -0.074 | -0.039 | 36.990 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 302 | GLY | 0 | -0.026 | -0.002 | 36.744 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 303 | VAL | 0 | -0.079 | -0.050 | 34.143 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 304 | THR | -1 | -0.918 | -0.950 | 33.259 | -0.415 | -0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 1111 | HOH | 0 | -0.023 | -0.034 | 10.558 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 1130 | HOH | 0 | -0.018 | -0.033 | 15.157 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |