FMODB ID: JMGR9
Calculation Name: 5REH-A-Xray170
Preferred Name:
Target Type:
Ligand Name: 1-cyclohexyl-3-(2-pyridin-4-ylethyl)urea
ligand 3-letter code: AWP
PDB ID: 5REH
Chain ID: A
UniProt ID: P0DTD1
Base Structure: X-ray
Registration Date: 2020-11-02
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 | OptH |
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 | 358 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -4549251.834201 |
---|---|
FMO2-HF: Nuclear repulsion | 4423306.441788 |
FMO2-HF: Total energy | -125945.392412 |
FMO2-MP2: Total energy | -126299.821167 |
3D Structure
Ligand structure
AWP
Ligand Interaction
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
-72.777 | -49.934 | 27.117 | -18.089 | -31.872 | -0.008 |
Interactive mode: IFIE and PIEDA for fragment #358(A:404:AWP )
Summations of interaction energy for
fragment #358(A:404:AWP )
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
-72.777 | -49.934 | 27.117 | -18.089 | -31.872 | 0.008 |
Interaction energy analysis for fragmet #358(A:404:AWP )
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1 | A | 1 | SER | 0 | 0.020 | 0.006 | 34.320 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | A | 2 | GLY | 0 | -0.061 | -0.018 | 31.174 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | A | 3 | PHE | 0 | 0.017 | -0.007 | 26.096 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | A | 4 | ARG | 1 | 0.946 | 0.964 | 23.032 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | LYS | 1 | 0.906 | 0.963 | 17.837 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | MET | 0 | -0.030 | 0.000 | 20.961 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ALA | 0 | 0.018 | 0.014 | 17.856 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | PHE | 0 | -0.013 | -0.018 | 19.831 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | PRO | 0 | 0.020 | 0.005 | 20.492 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | SER | 0 | -0.005 | -0.057 | 18.081 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | GLY | 0 | 0.026 | 0.024 | 19.771 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | LYS | 1 | 0.930 | 0.954 | 22.167 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | VAL | 0 | 0.031 | 0.021 | 15.803 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLU | -1 | -0.771 | -0.849 | 17.722 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLY | 0 | -0.079 | -0.024 | 18.729 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | CYS | 0 | -0.019 | -0.008 | 18.010 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | MET | 0 | -0.050 | 0.014 | 12.146 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | VAL | 0 | -0.022 | -0.011 | 15.158 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | GLN | 0 | 0.011 | 0.007 | 13.458 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | VAL | 0 | -0.019 | -0.020 | 12.738 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | THR | 0 | 0.029 | 0.024 | 12.441 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | CYS | 0 | -0.026 | 0.000 | 13.406 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLY | 0 | -0.042 | -0.013 | 13.623 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | THR | 0 | -0.005 | -0.014 | 12.455 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | THR | 0 | 0.024 | 0.038 | 7.870 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | THR | 0 | -0.004 | -0.019 | 9.693 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | LEU | 0 | -0.089 | -0.046 | 6.905 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ASN | 0 | -0.042 | -0.021 | 7.942 | -0.375 | -0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLY | 0 | 0.015 | 0.000 | 10.401 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LEU | 0 | -0.013 | -0.014 | 13.167 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | TRP | 0 | -0.023 | -0.012 | 15.424 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | LEU | 0 | -0.012 | -0.006 | 18.975 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ASP | -1 | -0.793 | -0.888 | 21.576 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ASP | -1 | -0.904 | -0.947 | 24.275 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | VAL | 0 | -0.010 | 0.003 | 19.810 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | VAL | 0 | -0.014 | -0.012 | 15.979 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | TYR | 0 | 0.021 | 0.009 | 15.009 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | CYS | 0 | 0.017 | 0.005 | 11.234 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | PRO | 0 | 0.048 | 0.027 | 7.092 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ARG | 1 | 0.829 | 0.874 | 9.901 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | HIS | 0 | -0.065 | -0.049 | 4.719 | 0.144 | 0.245 | 0.000 | -0.002 | -0.098 | 0.000 |
42 | A | 42 | VAL | 0 | 0.006 | 0.004 | 9.436 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | ILE | 0 | -0.051 | -0.041 | 10.338 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | CYS | 0 | -0.100 | -0.039 | 10.026 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | THR | 0 | 0.038 | 0.009 | 10.771 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | SER | 0 | 0.010 | -0.008 | 6.995 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | GLU | -1 | -0.890 | -0.968 | 9.089 | 0.968 | 0.968 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ASP | -1 | -0.826 | -0.897 | 12.470 | 0.384 | 0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | MET | 0 | -0.070 | -0.012 | 7.708 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | LEU | 0 | 0.028 | 0.034 | 10.452 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | ASN | 0 | -0.077 | -0.046 | 12.456 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | PRO | 0 | 0.022 | 0.049 | 12.350 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ASN | 0 | 0.023 | 0.013 | 15.467 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | TYR | 0 | 0.019 | -0.049 | 11.159 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | GLU | -1 | -0.880 | -0.944 | 17.191 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ASP | -1 | -0.901 | -0.953 | 20.835 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | LEU | 0 | -0.073 | -0.049 | 15.115 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | LEU | 0 | -0.022 | -0.012 | 17.949 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ILE | 0 | -0.021 | 0.005 | 19.901 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ARG | 1 | 0.861 | 0.938 | 20.938 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LYS | 1 | 0.888 | 0.962 | 16.712 | -0.503 | -0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | SER | 0 | -0.009 | -0.019 | 21.350 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ASN | 0 | 0.038 | 0.007 | 21.984 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | HIS | 0 | 0.025 | 0.072 | 22.240 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ASN | 0 | -0.049 | -0.019 | 19.679 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | PHE | 0 | 0.040 | 0.025 | 15.825 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | LEU | 0 | -0.026 | -0.017 | 17.606 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | VAL | 0 | 0.022 | 0.022 | 16.977 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLN | 0 | -0.058 | -0.021 | 18.084 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ALA | 0 | 0.083 | 0.040 | 18.359 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLY | 0 | 0.007 | 0.005 | 20.293 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ASN | 0 | 0.005 | -0.005 | 20.864 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | VAL | 0 | -0.037 | -0.011 | 23.233 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | GLN | 0 | -0.026 | -0.021 | 20.317 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | LEU | 0 | 0.009 | 0.001 | 20.933 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ARG | 1 | 0.914 | 0.949 | 23.456 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | VAL | 0 | 0.030 | 0.020 | 20.935 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ILE | 0 | -0.044 | -0.025 | 24.217 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | GLY | 0 | -0.024 | -0.014 | 24.880 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | HIS | 0 | -0.027 | -0.019 | 20.308 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | SER | 0 | -0.026 | -0.002 | 20.687 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | MET | 0 | 0.015 | 0.037 | 16.896 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | GLN | 0 | 0.005 | 0.006 | 17.768 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ASN | 0 | -0.054 | -0.027 | 16.773 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | CYS | 0 | 0.003 | -0.009 | 11.810 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | VAL | 0 | 0.013 | 0.015 | 12.008 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | LEU | 0 | -0.019 | -0.009 | 13.899 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | LYS | 1 | 0.890 | 0.949 | 15.857 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | LEU | 0 | 0.016 | -0.003 | 16.661 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | LYS | 1 | 0.944 | 0.986 | 20.169 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | VAL | 0 | -0.007 | -0.011 | 21.864 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ASP | -1 | -0.877 | -0.955 | 24.622 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | THR | 0 | -0.052 | -0.017 | 26.614 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ALA | 0 | 0.024 | -0.009 | 25.707 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | ASN | 0 | -0.015 | 0.001 | 21.481 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | PRO | 0 | -0.021 | -0.005 | 25.074 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | LYS | 1 | 0.908 | 0.951 | 23.885 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | THR | 0 | -0.005 | 0.004 | 23.625 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | PRO | 0 | -0.039 | -0.002 | 22.209 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | LYS | 1 | 0.938 | 0.959 | 25.267 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | TYR | 0 | -0.067 | -0.057 | 21.916 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | LYS | 1 | 0.966 | 0.974 | 22.678 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | PHE | 0 | 0.011 | 0.023 | 18.987 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | VAL | 0 | -0.001 | -0.009 | 19.498 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ARG | 1 | 0.833 | 0.905 | 16.032 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ILE | 0 | -0.041 | -0.017 | 15.878 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | GLN | 0 | 0.037 | 0.005 | 19.168 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | PRO | 0 | 0.015 | 0.003 | 18.777 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | GLY | 0 | 0.040 | 0.004 | 19.243 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLN | 0 | 0.031 | 0.069 | 19.755 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | THR | 0 | -0.032 | -0.041 | 18.184 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | PHE | 0 | -0.014 | -0.011 | 12.160 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | SER | 0 | 0.024 | 0.012 | 15.979 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | VAL | 0 | 0.006 | 0.016 | 9.351 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | LEU | 0 | 0.002 | 0.022 | 12.766 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ALA | 0 | 0.039 | 0.039 | 8.918 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | CYS | 0 | -0.030 | 0.006 | 9.446 | -0.330 | -0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | TYR | 0 | -0.006 | -0.024 | 6.315 | 0.411 | 0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ASN | 0 | 0.008 | -0.001 | 10.854 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | GLY | 0 | 0.020 | 0.007 | 12.334 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | SER | 0 | -0.060 | -0.022 | 13.906 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | PRO | 0 | 0.021 | -0.014 | 13.650 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | SER | 0 | -0.056 | -0.023 | 11.329 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | GLY | 0 | 0.003 | -0.005 | 13.199 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | VAL | 0 | -0.022 | -0.013 | 13.347 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | TYR | 0 | -0.018 | -0.004 | 7.910 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | GLN | 0 | 0.002 | 0.008 | 14.640 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | CYS | 0 | -0.023 | 0.000 | 11.290 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ALA | 0 | 0.024 | 0.020 | 14.631 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | MET | 0 | -0.011 | 0.053 | 12.975 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | ARG | 1 | 0.718 | 0.834 | 13.843 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | PRO | 0 | 0.041 | 0.007 | 16.506 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ASN | 0 | -0.030 | 0.026 | 14.990 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | PHE | 0 | 0.005 | -0.030 | 14.808 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | THR | 0 | -0.012 | -0.009 | 10.764 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | ILE | 0 | 0.012 | 0.001 | 8.553 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | LYS | 1 | 0.910 | 0.954 | 9.216 | 0.481 | 0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | GLY | 0 | 0.055 | 0.033 | 7.476 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | SER | 0 | -0.020 | -0.001 | 6.276 | -0.762 | -0.762 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | PHE | 0 | 0.004 | 0.007 | 2.795 | -1.382 | 0.271 | 0.927 | -0.710 | -1.870 | 0.007 |
141 | A | 141 | LEU | 0 | 0.050 | 0.037 | 2.377 | -8.226 | -6.456 | 2.519 | -1.376 | -2.913 | -0.012 |
142 | A | 142 | ASN | 0 | 0.048 | 0.003 | 2.380 | -7.885 | -2.687 | 4.024 | -2.790 | -6.432 | 0.016 |
143 | A | 143 | GLY | 0 | 0.042 | 0.036 | 2.984 | -0.196 | -1.083 | 0.154 | 1.330 | -0.598 | 0.001 |
144 | A | 144 | SER | 0 | 0.014 | 0.028 | 3.408 | -1.112 | -0.247 | 0.067 | -0.303 | -0.629 | 0.002 |
145 | A | 145 | CYS | 0 | -0.043 | 0.024 | 2.786 | -0.810 | -0.296 | 1.916 | -0.678 | -1.752 | 0.003 |
146 | A | 146 | GLY | 0 | 0.066 | 0.013 | 4.763 | -0.177 | -0.125 | 0.000 | -0.011 | -0.042 | 0.000 |
147 | A | 147 | SER | 0 | -0.056 | -0.031 | 7.277 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | VAL | 0 | -0.008 | -0.009 | 8.786 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | GLY | 0 | -0.017 | -0.031 | 11.475 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | PHE | 0 | -0.034 | -0.045 | 13.363 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | ASN | 0 | 0.018 | -0.010 | 17.140 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ILE | 0 | -0.036 | -0.010 | 20.715 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | ASP | -1 | -0.939 | -0.954 | 23.771 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | TYR | 0 | 0.068 | 0.027 | 27.332 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | ASP | -1 | -0.907 | -0.963 | 28.385 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | CYS | 0 | -0.103 | -0.031 | 26.359 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | VAL | 0 | 0.012 | -0.003 | 19.735 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | SER | 0 | 0.000 | 0.009 | 21.304 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | PHE | 0 | 0.049 | 0.005 | 15.931 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | CYS | 0 | 0.021 | 0.016 | 15.205 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | TYR | 0 | -0.053 | 0.024 | 6.422 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | MET | 0 | 0.018 | 0.040 | 8.683 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | HIS | 0 | 0.037 | 0.025 | 2.026 | -13.462 | -14.365 | 8.241 | -3.030 | -4.307 | 0.033 |
164 | A | 164 | HIS | 0 | -0.024 | -0.005 | 4.992 | -0.423 | -0.284 | 0.000 | -0.011 | -0.128 | 0.000 |
165 | A | 165 | MET | 0 | 0.034 | 0.030 | 3.627 | -2.251 | -1.274 | 0.031 | -0.343 | -0.665 | -0.002 |
166 | A | 166 | GLU | -1 | -0.764 | -0.790 | 2.627 | -26.042 | -17.783 | 3.171 | -4.826 | -6.605 | -0.027 |
167 | A | 167 | LEU | 0 | -0.063 | -0.029 | 4.406 | -1.650 | -1.311 | 0.008 | -0.091 | -0.256 | 0.001 |
168 | A | 168 | PRO | 0 | -0.009 | -0.019 | 6.853 | -1.036 | -1.036 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | THR | 0 | -0.034 | -0.018 | 8.044 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | GLY | 0 | 0.020 | 0.020 | 6.099 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | VAL | 0 | -0.026 | 0.007 | 6.490 | 0.365 | 0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | HIS | 0 | -0.031 | -0.013 | 3.238 | 0.917 | 1.724 | 0.028 | -0.207 | -0.629 | 0.000 |
173 | A | 173 | ALA | 0 | 0.034 | 0.005 | 5.997 | -0.569 | -0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | GLY | 0 | 0.014 | -0.014 | 6.147 | 0.451 | 0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | THR | 0 | -0.018 | 0.003 | 8.460 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | ASP | -1 | -0.712 | -0.821 | 11.685 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | LEU | 0 | -0.029 | -0.042 | 13.857 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | GLU | -1 | -0.922 | -0.935 | 15.728 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | GLY | 0 | 0.009 | 0.009 | 13.701 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | ASN | 0 | -0.018 | -0.015 | 14.323 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | PHE | 0 | 0.040 | 0.001 | 8.402 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | TYR | 0 | -0.076 | -0.048 | 12.491 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | GLY | 0 | 0.039 | 0.001 | 13.203 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | PRO | 0 | -0.054 | -0.030 | 14.974 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | PHE | 0 | -0.015 | 0.010 | 10.788 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | VAL | 0 | 0.015 | 0.008 | 12.231 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | ASP | -1 | -0.679 | -0.798 | 9.182 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | ARG | 1 | 0.863 | 0.924 | 10.128 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | GLN | 0 | 0.019 | 0.013 | 5.684 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | THR | 0 | -0.033 | -0.025 | 8.895 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | ALA | 0 | 0.012 | -0.005 | 10.577 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | GLN | 0 | 0.018 | 0.015 | 10.801 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | ALA | 0 | 0.012 | 0.021 | 11.976 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | ALA | 0 | 0.009 | 0.002 | 13.288 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | GLY | 0 | -0.003 | -0.007 | 15.292 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | THR | 0 | -0.006 | -0.022 | 17.787 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | ASP | -1 | -0.831 | -0.913 | 15.614 | -0.367 | -0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | THR | 0 | -0.043 | -0.057 | 18.545 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | THR | 0 | 0.009 | 0.002 | 20.619 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | ILE | 0 | -0.042 | -0.003 | 19.386 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | THR | 0 | 0.001 | -0.041 | 23.512 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | VAL | 0 | 0.005 | -0.001 | 26.420 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | ASN | 0 | 0.017 | -0.011 | 21.841 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | VAL | 0 | -0.008 | 0.029 | 25.053 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | LEU | 0 | -0.015 | -0.005 | 26.889 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | ALA | 0 | 0.025 | 0.023 | 27.678 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | TRP | 0 | -0.010 | -0.013 | 25.883 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | LEU | 0 | 0.007 | 0.000 | 28.240 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | TYR | 0 | -0.014 | -0.040 | 31.386 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | ALA | 0 | 0.015 | 0.009 | 29.600 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | ALA | 0 | 0.003 | 0.018 | 30.960 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | VAL | 0 | -0.005 | 0.003 | 32.507 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | ILE | 0 | -0.052 | -0.035 | 33.983 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | ASN | 0 | -0.059 | -0.049 | 32.347 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 215 | GLY | 0 | -0.033 | -0.011 | 35.194 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 216 | ASP | -1 | -0.825 | -0.891 | 32.497 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | ARG | 1 | 0.938 | 0.946 | 35.578 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | TRP | 0 | -0.049 | -0.021 | 32.901 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | PHE | 0 | 0.009 | 0.006 | 34.028 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | LEU | 0 | -0.002 | 0.029 | 36.955 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | ASN | 0 | 0.000 | 0.006 | 39.373 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | ARG | 1 | 0.913 | 0.942 | 41.733 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 223 | PHE | 0 | -0.057 | -0.020 | 41.500 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 224 | THR | 0 | 0.073 | 0.031 | 42.038 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 225 | THR | 0 | -0.032 | -0.031 | 38.323 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 226 | THR | 0 | 0.005 | 0.018 | 41.227 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 227 | LEU | 0 | 0.082 | 0.013 | 35.886 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 228 | ASN | 0 | -0.026 | -0.024 | 37.313 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 229 | ASP | -1 | -0.830 | -0.886 | 38.361 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 230 | PHE | 0 | 0.040 | 0.015 | 31.500 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 231 | ASN | 0 | 0.052 | 0.025 | 33.384 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 232 | LEU | 0 | -0.030 | 0.003 | 33.628 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 233 | VAL | 0 | -0.004 | -0.002 | 33.291 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 234 | ALA | 0 | 0.011 | -0.007 | 30.074 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 235 | MET | 0 | 0.012 | 0.003 | 29.554 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 236 | LYS | 1 | 0.899 | 0.962 | 29.875 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 237 | TYR | 0 | -0.041 | -0.029 | 28.806 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 238 | ASN | 0 | -0.024 | 0.003 | 24.262 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 239 | TYR | 0 | 0.006 | -0.002 | 24.644 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 240 | GLU | -1 | -0.851 | -0.878 | 24.029 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 241 | PRO | 0 | -0.001 | 0.017 | 26.765 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 242 | LEU | 0 | -0.021 | -0.016 | 29.672 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 243 | THR | 0 | 0.012 | -0.010 | 31.450 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 244 | GLN | 0 | 0.001 | -0.035 | 33.782 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 245 | ASP | -1 | -0.833 | -0.902 | 32.042 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 246 | HIS | 0 | -0.008 | -0.016 | 27.819 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 247 | VAL | 0 | -0.036 | -0.018 | 32.004 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 248 | ASP | -1 | -0.849 | -0.911 | 35.463 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 249 | ILE | 0 | -0.007 | 0.004 | 29.674 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 250 | LEU | 0 | -0.032 | -0.016 | 30.877 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 251 | GLY | 0 | 0.036 | 0.029 | 34.155 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 252 | PRO | 0 | -0.017 | -0.024 | 35.359 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 253 | LEU | 0 | 0.020 | 0.023 | 31.484 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 254 | SER | 0 | -0.036 | -0.012 | 36.192 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 255 | ALA | 0 | -0.044 | -0.021 | 38.889 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 256 | GLN | 0 | -0.041 | -0.012 | 38.550 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 257 | THR | 0 | -0.053 | -0.058 | 37.190 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 258 | GLY | 0 | 0.020 | 0.027 | 40.485 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 259 | ILE | 0 | -0.003 | 0.010 | 38.746 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 260 | ALA | 0 | 0.066 | 0.052 | 39.608 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 261 | VAL | 0 | 0.066 | 0.028 | 35.476 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 262 | LEU | 0 | -0.023 | -0.018 | 37.229 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 263 | ASP | -1 | -0.802 | -0.893 | 39.388 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 264 | MET | 0 | -0.020 | 0.020 | 34.298 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 265 | CYS | 0 | -0.081 | -0.040 | 34.823 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 266 | ALA | 0 | 0.002 | 0.010 | 35.795 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 267 | SER | 0 | 0.034 | 0.012 | 36.375 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 268 | LEU | 0 | 0.009 | 0.010 | 29.570 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 269 | LYS | 1 | 0.861 | 0.910 | 33.194 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 270 | GLU | -1 | -0.915 | -0.971 | 35.222 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 271 | LEU | 0 | -0.045 | -0.005 | 31.568 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 272 | LEU | 0 | -0.060 | -0.024 | 29.120 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 273 | GLN | 0 | -0.103 | -0.044 | 32.028 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 274 | ASN | 0 | -0.013 | -0.011 | 35.300 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 275 | GLY | 0 | 0.016 | 0.021 | 31.650 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 276 | MET | 0 | -0.026 | -0.010 | 29.226 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 277 | ASN | 0 | -0.065 | -0.030 | 32.521 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 278 | GLY | 0 | 0.022 | 0.012 | 31.938 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 279 | ARG | 1 | 0.909 | 0.972 | 32.943 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 280 | THR | 0 | -0.006 | -0.015 | 29.089 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 281 | ILE | 0 | 0.007 | 0.013 | 29.266 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 282 | LEU | 0 | 0.016 | 0.007 | 27.977 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 283 | GLY | 0 | -0.032 | -0.009 | 27.001 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 284 | SER | 0 | -0.036 | -0.022 | 23.407 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 285 | ALA | 0 | 0.001 | -0.015 | 25.216 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 286 | LEU | 0 | -0.044 | -0.018 | 20.981 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 287 | LEU | 0 | 0.006 | -0.011 | 25.324 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 288 | GLU | -1 | -0.756 | -0.796 | 20.846 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 289 | ASP | -1 | -0.738 | -0.831 | 19.898 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 290 | GLU | -1 | -0.821 | -0.908 | 15.621 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 291 | PHE | 0 | -0.021 | -0.004 | 20.084 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 292 | THR | 0 | 0.028 | 0.026 | 22.727 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 293 | PRO | 0 | 0.047 | -0.004 | 25.141 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 294 | PHE | 0 | 0.019 | 0.018 | 26.830 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 295 | ASP | -1 | -0.740 | -0.807 | 22.763 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 296 | VAL | 0 | -0.019 | -0.008 | 26.230 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 297 | VAL | 0 | 0.021 | 0.007 | 28.879 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 298 | ARG | 1 | 0.919 | 0.952 | 24.528 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 299 | GLN | 0 | 0.020 | -0.015 | 25.361 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 300 | CYS | 0 | -0.083 | -0.046 | 29.244 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 301 | SER | 0 | -0.071 | -0.016 | 32.619 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 302 | GLY | 0 | 0.002 | 0.015 | 32.110 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 303 | VAL | 0 | -0.063 | -0.034 | 30.405 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 304 | THR | -1 | -0.937 | -0.962 | 29.926 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 501 | HOH | 0 | -0.107 | -0.131 | 2.000 | -7.998 | -5.854 | 4.921 | -3.838 | -3.227 | -0.016 |
306 | A | 502 | HOH | 0 | -0.061 | -0.085 | 22.005 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 505 | HOH | 0 | -0.035 | -0.086 | 19.725 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 515 | HOH | 0 | -0.009 | -0.070 | 26.517 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 518 | HOH | 0 | -0.064 | -0.069 | 18.903 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 521 | HOH | 0 | -0.039 | -0.043 | 6.870 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 522 | HOH | 0 | -0.071 | -0.068 | 36.536 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 527 | HOH | 0 | -0.039 | -0.042 | 23.803 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 537 | HOH | 0 | -0.024 | -0.038 | 21.012 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 538 | HOH | 0 | -0.025 | -0.031 | 8.783 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 542 | HOH | 0 | -0.043 | -0.051 | 13.300 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 543 | HOH | 0 | -0.005 | -0.027 | 11.948 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 547 | HOH | 0 | 0.003 | 0.010 | 7.128 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 554 | HOH | 0 | 0.007 | 0.030 | 28.761 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 562 | HOH | 0 | -0.006 | -0.009 | 24.436 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 564 | HOH | 0 | -0.016 | -0.027 | 43.745 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 565 | HOH | 0 | -0.001 | -0.011 | 26.330 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 566 | HOH | 0 | -0.025 | -0.015 | 21.039 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 574 | HOH | 0 | -0.022 | -0.048 | 24.138 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 588 | HOH | 0 | 0.018 | 0.025 | 42.057 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 589 | HOH | 0 | -0.037 | -0.033 | 37.912 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 591 | HOH | 0 | 0.044 | 0.041 | 18.723 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 598 | HOH | 0 | -0.049 | -0.040 | 43.519 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 605 | HOH | 0 | -0.048 | -0.031 | 21.632 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 606 | HOH | 0 | 0.001 | 0.004 | 15.832 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 611 | HOH | 0 | -0.007 | 0.007 | 24.113 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 613 | HOH | 0 | 0.014 | 0.014 | 41.588 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 614 | HOH | 0 | 0.001 | -0.017 | 11.553 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 616 | HOH | 0 | -0.021 | -0.022 | 17.877 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 618 | HOH | 0 | -0.031 | -0.032 | 9.076 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 619 | HOH | 0 | -0.016 | -0.024 | 16.630 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 620 | HOH | 0 | 0.015 | 0.014 | 17.578 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 629 | HOH | 0 | -0.001 | 0.001 | 14.216 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 630 | HOH | 0 | 0.024 | 0.016 | 21.935 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 632 | HOH | 0 | -0.004 | 0.004 | 10.702 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 638 | HOH | 0 | 0.043 | 0.032 | 26.056 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 641 | HOH | 0 | 0.015 | 0.008 | 14.900 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 646 | HOH | 0 | 0.003 | 0.004 | 24.609 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 649 | HOH | 0 | -0.004 | -0.018 | 21.725 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 656 | HOH | 0 | 0.030 | 0.020 | 45.954 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 658 | HOH | 0 | -0.036 | -0.020 | 34.499 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 660 | HOH | 0 | 0.013 | 0.010 | 19.346 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 662 | HOH | 0 | 0.050 | 0.030 | 41.339 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 671 | HOH | 0 | 0.020 | 0.018 | 28.667 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 681 | HOH | 0 | 0.037 | 0.019 | 2.256 | -0.702 | 0.775 | 1.094 | -1.030 | -1.541 | 0.001 |
350 | A | 694 | HOH | 0 | -0.040 | -0.018 | 23.598 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 695 | HOH | 0 | 0.017 | -0.035 | 3.342 | 0.200 | 0.538 | 0.016 | -0.173 | -0.180 | 0.001 |
352 | A | 712 | HOH | 0 | 0.015 | 0.002 | 40.985 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 714 | HOH | 0 | 0.046 | 0.038 | 27.571 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 787 | HOH | 0 | -0.027 | -0.028 | 25.158 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 788 | HOH | 0 | 0.008 | 0.002 | 22.828 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | A | 818 | HOH | 0 | 0.032 | 0.019 | 41.087 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | A | 822 | HOH | 0 | 0.003 | 0.001 | 39.931 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |