FMODB ID: LJQ79
Calculation Name: 5REF-A-Xray89
Preferred Name:
Target Type:
Ligand Name: methyl 3-(methylsulfonylamino)benzoate
ligand 3-letter code: 6SU
PDB ID: 5REF
Chain ID: A
UniProt ID: P0DTD1
Base Structure: X-ray
Registration Date: 2023-01-04
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 | After hydrogen addition by Protonate 3D, the hydrogen position of ligand was manually changed. |
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 | 340 |
LigandCharge | 6SU=0 |
Software | ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613 |
Total energy (hartree)
FMO2-HF: Electronic energy | -4462213.315625 |
---|---|
FMO2-HF: Nuclear repulsion | 4337316.653344 |
FMO2-HF: Total energy | -124896.662281 |
FMO2-MP2: Total energy | -125247.317373 |
3D Structure
Ligand structure
6SU
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. |
-20.129 | -7.765 | 16.578 | -6.988 | -21.952 | -0.014 |
Interactive mode: IFIE and PIEDA for fragment #340(A:404:6SU)
Summations of interaction energy for
fragment #340(A:404:6SU)
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. |
-20.129 | -7.765 | 16.578 | -6.988 | -21.952 | 0.014 |
Interaction energy analysis for fragmet #340(A:404:6SU)
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 | 0.001 | -0.001 | 16.923 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | A | 2 | GLY | 0 | -0.067 | -0.026 | 17.854 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | A | 3 | PHE | 0 | 0.006 | -0.009 | 10.360 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | A | 4 | ARG | 1 | 0.946 | 0.963 | 15.419 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | LYS | 1 | 0.909 | 0.962 | 11.885 | -0.347 | -0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | MET | 0 | -0.024 | 0.005 | 12.649 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ALA | 0 | 0.018 | 0.020 | 12.237 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | PHE | 0 | 0.008 | -0.012 | 8.641 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | PRO | 0 | 0.012 | -0.001 | 14.218 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | SER | 0 | 0.016 | -0.020 | 17.575 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | GLY | 0 | 0.029 | 0.027 | 19.544 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | LYS | 1 | 0.873 | 0.930 | 18.239 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | VAL | 0 | 0.051 | 0.033 | 17.730 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLU | -1 | -0.796 | -0.865 | 21.015 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLY | 0 | -0.042 | -0.008 | 24.103 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | CYS | 0 | -0.043 | -0.014 | 22.985 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | MET | 0 | -0.050 | 0.024 | 23.330 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | VAL | 0 | -0.009 | -0.001 | 26.289 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | GLN | 0 | 0.006 | 0.002 | 28.937 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | VAL | 0 | -0.012 | -0.018 | 29.701 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | THR | 0 | 0.008 | -0.009 | 32.331 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | CYS | 0 | -0.042 | -0.005 | 35.282 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLY | 0 | -0.009 | -0.004 | 36.945 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | THR | 0 | 0.002 | -0.011 | 39.726 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | THR | 0 | -0.030 | 0.007 | 33.205 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | THR | 0 | 0.013 | 0.007 | 33.276 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | LEU | 0 | -0.051 | -0.014 | 28.046 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ASN | 0 | -0.045 | -0.031 | 25.752 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLY | 0 | 0.027 | 0.009 | 26.052 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LEU | 0 | -0.003 | -0.009 | 19.959 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | TRP | 0 | -0.020 | -0.016 | 24.247 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | LEU | 0 | -0.022 | -0.011 | 20.350 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ASP | -1 | -0.787 | -0.886 | 24.643 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ASP | -1 | -0.856 | -0.900 | 27.330 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | VAL | 0 | 0.005 | 0.002 | 26.487 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | VAL | 0 | 0.003 | -0.002 | 26.912 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | TYR | 0 | -0.015 | -0.003 | 23.256 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | CYS | 0 | 0.027 | 0.006 | 25.225 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | PRO | 0 | 0.046 | 0.036 | 24.237 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ARG | 1 | 0.851 | 0.905 | 26.190 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | HIS | 0 | -0.042 | -0.048 | 26.879 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | VAL | 0 | 0.019 | 0.004 | 30.251 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | ILE | 0 | -0.051 | -0.036 | 31.986 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | CYS | 0 | -0.094 | -0.031 | 33.008 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | THR | 0 | 0.024 | 0.004 | 35.565 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | SER | 0 | 0.013 | -0.036 | 35.875 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | GLU | -1 | -0.892 | -0.939 | 36.921 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ASP | -1 | -0.791 | -0.876 | 36.867 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | MET | 0 | 0.007 | 0.010 | 29.866 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | LEU | 0 | -0.008 | 0.021 | 33.628 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | ASN | 0 | -0.102 | -0.071 | 35.404 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | PRO | 0 | 0.021 | 0.043 | 32.544 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ASN | 0 | -0.019 | -0.015 | 34.472 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | TYR | 0 | 0.032 | -0.031 | 30.236 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | GLU | -1 | -0.828 | -0.906 | 33.189 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ASP | -1 | -0.876 | -0.926 | 35.744 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | LEU | 0 | -0.086 | -0.059 | 35.526 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | LEU | 0 | -0.015 | -0.011 | 33.340 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ILE | 0 | 0.017 | 0.024 | 37.090 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ARG | 1 | 0.855 | 0.934 | 40.501 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LYS | 1 | 0.850 | 0.947 | 37.082 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | SER | 0 | 0.013 | 0.003 | 39.791 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ASN | 0 | 0.041 | 0.025 | 37.782 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | HIS | 0 | 0.059 | 0.049 | 38.473 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ASN | 0 | -0.032 | -0.018 | 39.548 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | PHE | 0 | 0.009 | 0.009 | 33.826 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | LEU | 0 | -0.023 | -0.008 | 36.689 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | VAL | 0 | 0.052 | 0.032 | 31.921 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLN | 0 | -0.034 | -0.019 | 33.974 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ALA | 0 | 0.072 | 0.038 | 32.112 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLY | 0 | 0.017 | 0.008 | 32.797 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ASN | 0 | -0.021 | -0.014 | 34.505 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | VAL | 0 | -0.007 | -0.001 | 36.559 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | GLN | 0 | -0.026 | -0.013 | 36.772 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | LEU | 0 | 0.002 | 0.002 | 32.452 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ARG | 1 | 0.887 | 0.945 | 36.680 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | VAL | 0 | 0.020 | 0.014 | 34.687 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ILE | 0 | -0.067 | -0.046 | 36.027 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | GLY | 0 | -0.008 | -0.009 | 35.505 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | HIS | 0 | -0.031 | -0.019 | 32.742 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | SER | 0 | -0.020 | 0.008 | 30.254 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | MET | 0 | 0.014 | 0.021 | 28.893 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | GLN | 0 | 0.027 | 0.031 | 22.267 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ASN | 0 | -0.040 | -0.021 | 22.351 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | CYS | 0 | -0.027 | -0.019 | 23.584 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | VAL | 0 | 0.000 | 0.010 | 22.176 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | LEU | 0 | -0.024 | -0.020 | 25.304 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | LYS | 1 | 0.890 | 0.946 | 24.829 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | LEU | 0 | 0.005 | -0.012 | 28.186 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | LYS | 1 | 0.834 | 0.915 | 30.667 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | VAL | 0 | 0.027 | 0.003 | 31.424 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ASP | -1 | -0.890 | -0.945 | 34.136 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | THR | 0 | -0.047 | -0.021 | 34.081 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ALA | 0 | 0.039 | 0.002 | 30.098 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | ASN | 0 | -0.011 | -0.014 | 26.313 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | PRO | 0 | -0.009 | 0.000 | 28.627 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | LYS | 1 | 0.872 | 0.934 | 26.963 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | THR | 0 | 0.033 | 0.027 | 23.368 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | PRO | 0 | -0.060 | -0.010 | 19.918 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | LYS | 1 | 0.892 | 0.913 | 18.196 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | TYR | 0 | -0.060 | -0.062 | 16.655 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | LYS | 1 | 0.929 | 0.965 | 11.003 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | PHE | 0 | 0.009 | 0.009 | 15.069 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | VAL | 0 | 0.006 | -0.006 | 9.383 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ARG | 1 | 0.831 | 0.902 | 11.499 | -0.888 | -0.888 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ILE | 0 | -0.042 | -0.019 | 6.938 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | GLN | 0 | 0.047 | 0.013 | 6.016 | -0.695 | -0.695 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | PRO | 0 | 0.012 | 0.005 | 7.436 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | GLY | 0 | 0.009 | -0.008 | 6.564 | 0.684 | 0.684 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLN | 0 | 0.023 | 0.023 | 3.136 | -4.155 | -2.731 | 0.159 | -0.423 | -1.159 | 0.002 |
111 | A | 111 | THR | 0 | -0.012 | -0.030 | 5.607 | -0.512 | -0.512 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | PHE | 0 | -0.023 | -0.011 | 7.416 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | SER | 0 | 0.017 | 0.017 | 10.110 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | VAL | 0 | 0.015 | 0.013 | 13.433 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | LEU | 0 | 0.003 | 0.017 | 16.771 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ALA | 0 | 0.047 | 0.040 | 19.973 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | CYS | 0 | -0.049 | -0.007 | 22.636 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | TYR | 0 | 0.057 | 0.026 | 25.819 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ASN | 0 | 0.003 | 0.001 | 29.451 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | GLY | 0 | 0.043 | 0.019 | 28.672 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | SER | 0 | -0.071 | -0.024 | 29.078 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | PRO | 0 | 0.001 | -0.023 | 24.283 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | SER | 0 | -0.074 | -0.029 | 25.461 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | GLY | 0 | 0.033 | 0.005 | 23.299 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | VAL | 0 | -0.022 | -0.011 | 17.023 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | TYR | 0 | -0.003 | -0.007 | 16.636 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | GLN | 0 | -0.011 | -0.001 | 8.854 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | CYS | 0 | -0.032 | -0.001 | 12.217 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ALA | 0 | 0.034 | 0.015 | 8.844 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | MET | 0 | -0.011 | 0.031 | 9.534 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | ARG | 1 | 0.724 | 0.814 | 10.208 | -0.565 | -0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | PRO | 0 | 0.025 | 0.004 | 11.409 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ASN | 0 | -0.036 | 0.018 | 13.235 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | PHE | 0 | -0.001 | -0.021 | 12.272 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | THR | 0 | -0.013 | -0.005 | 15.438 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | ILE | 0 | -0.029 | -0.018 | 13.976 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | LYS | 1 | 0.883 | 0.940 | 15.553 | -0.632 | -0.632 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | GLY | 0 | 0.018 | 0.005 | 17.469 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | SER | 0 | -0.025 | -0.020 | 19.446 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | PHE | 0 | -0.024 | -0.018 | 19.113 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | LEU | 0 | 0.057 | 0.046 | 24.730 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | ASN | 0 | 0.057 | 0.022 | 28.229 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | GLY | 0 | 0.052 | 0.023 | 30.315 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | SER | 0 | -0.031 | -0.019 | 24.973 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | CYS | 0 | -0.028 | -0.002 | 24.698 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | GLY | 0 | 0.064 | 0.018 | 23.553 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | SER | 0 | -0.047 | -0.019 | 21.520 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | VAL | 0 | -0.023 | -0.020 | 17.892 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | GLY | 0 | -0.025 | -0.027 | 14.587 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | PHE | 0 | -0.032 | -0.036 | 12.965 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | ASN | 0 | 0.020 | -0.002 | 7.630 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ILE | 0 | -0.040 | -0.015 | 10.794 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | ASP | -1 | -0.923 | -0.950 | 9.608 | -0.613 | -0.613 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | TYR | 0 | 0.059 | 0.026 | 11.393 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | ASP | -1 | -0.855 | -0.914 | 14.792 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | CYS | 0 | -0.013 | 0.009 | 13.888 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | VAL | 0 | -0.004 | -0.003 | 13.690 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | SER | 0 | -0.022 | 0.002 | 10.801 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | PHE | 0 | 0.059 | 0.014 | 12.356 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | CYS | 0 | 0.011 | 0.028 | 10.569 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | TYR | 0 | -0.018 | 0.020 | 12.557 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | MET | 0 | 0.032 | 0.042 | 15.261 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | HIS | 0 | 0.026 | 0.017 | 19.070 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | HIS | 0 | -0.005 | -0.010 | 21.045 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | MET | 0 | 0.004 | 0.019 | 23.023 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | GLU | -1 | -0.855 | -0.909 | 23.410 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | LEU | 0 | -0.028 | -0.007 | 22.517 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | PRO | 0 | 0.008 | -0.007 | 26.204 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | THR | 0 | -0.032 | -0.021 | 24.755 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | GLY | 0 | 0.018 | 0.017 | 25.804 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | VAL | 0 | -0.037 | -0.002 | 20.298 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | HIS | 0 | -0.030 | -0.031 | 19.651 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | ALA | 0 | 0.053 | 0.021 | 19.264 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | GLY | 0 | 0.027 | 0.002 | 18.783 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | THR | 0 | -0.034 | -0.006 | 18.175 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | ASP | -1 | -0.724 | -0.842 | 14.671 | 0.715 | 0.715 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | LEU | 0 | -0.006 | -0.021 | 16.149 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | GLU | -1 | -0.982 | -0.967 | 18.125 | 0.343 | 0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | GLY | 0 | 0.010 | 0.007 | 19.857 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | ASN | 0 | -0.005 | -0.013 | 18.057 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | PHE | 0 | 0.054 | 0.022 | 17.995 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | TYR | 0 | -0.046 | -0.015 | 11.718 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | GLY | 0 | 0.040 | 0.008 | 16.386 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | PRO | 0 | -0.048 | -0.024 | 18.044 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | PHE | 0 | -0.025 | -0.001 | 19.127 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | VAL | 0 | 0.027 | 0.020 | 23.068 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | ASP | -1 | -0.709 | -0.812 | 25.776 | 0.310 | 0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | ARG | 1 | 0.880 | 0.943 | 27.318 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | GLN | 0 | -0.004 | -0.003 | 29.714 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | THR | 0 | -0.015 | -0.019 | 30.430 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | ALA | 0 | -0.005 | -0.012 | 30.294 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | GLN | 0 | 0.012 | 0.018 | 25.720 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | ALA | 0 | 0.011 | 0.013 | 26.480 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | ALA | 0 | 0.030 | 0.023 | 20.816 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | GLY | 0 | 0.003 | -0.001 | 21.186 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | THR | 0 | 0.001 | -0.012 | 19.534 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | ASP | -1 | -0.810 | -0.880 | 15.928 | 0.741 | 0.741 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | THR | 0 | -0.019 | -0.023 | 14.782 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | THR | 0 | -0.019 | -0.011 | 12.989 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | ILE | 0 | -0.023 | -0.004 | 7.029 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | THR | 0 | 0.025 | -0.027 | 9.452 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | VAL | 0 | 0.004 | 0.003 | 5.243 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | ASN | 0 | -0.012 | -0.026 | 4.905 | -0.547 | -0.484 | -0.001 | -0.002 | -0.060 | 0.000 |
204 | A | 204 | VAL | 0 | 0.000 | 0.024 | 7.260 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | LEU | 0 | 0.002 | 0.000 | 9.672 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | ALA | 0 | 0.032 | 0.023 | 6.430 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | TRP | 0 | 0.005 | 0.002 | 8.498 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | LEU | 0 | 0.008 | 0.004 | 11.306 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | TYR | 0 | -0.021 | -0.043 | 9.101 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | ALA | 0 | 0.025 | 0.011 | 10.612 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | ALA | 0 | 0.007 | 0.000 | 11.675 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | VAL | 0 | -0.014 | 0.006 | 13.487 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | ILE | 0 | -0.006 | -0.001 | 9.055 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | ASN | 0 | -0.050 | -0.034 | 13.642 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 215 | GLY | 0 | -0.017 | 0.002 | 16.586 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 216 | ASP | -1 | -0.825 | -0.898 | 18.502 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | ARG | 1 | 0.862 | 0.901 | 16.756 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | TRP | 0 | -0.035 | -0.014 | 20.103 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | PHE | 0 | 0.026 | 0.013 | 16.393 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | LEU | 0 | -0.006 | 0.009 | 16.447 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | ASN | 0 | 0.002 | 0.012 | 20.421 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | ARG | 1 | 0.919 | 0.950 | 22.072 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 223 | PHE | 0 | -0.052 | -0.020 | 23.045 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 224 | THR | 0 | 0.062 | 0.000 | 19.175 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 225 | THR | 0 | -0.044 | -0.045 | 19.207 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 226 | THR | 0 | 0.043 | 0.021 | 20.185 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 227 | LEU | 0 | 0.083 | 0.035 | 13.871 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 228 | ASN | 0 | -0.013 | -0.009 | 17.760 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 229 | ASP | -1 | -0.826 | -0.878 | 20.724 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 230 | PHE | 0 | 0.040 | 0.016 | 14.987 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 231 | ASN | 0 | 0.026 | 0.005 | 15.500 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 232 | LEU | 0 | -0.027 | 0.003 | 18.821 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 233 | VAL | 0 | -0.015 | -0.009 | 20.865 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 234 | ALA | 0 | 0.018 | 0.000 | 16.383 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 235 | MET | 0 | 0.030 | 0.009 | 18.432 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 236 | LYS | 1 | 0.880 | 0.967 | 20.384 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 237 | TYR | 0 | -0.021 | -0.028 | 19.992 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 238 | ASN | 0 | -0.056 | -0.020 | 19.194 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 239 | TYR | 0 | 0.027 | 0.010 | 14.184 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 240 | GLU | -1 | -0.831 | -0.870 | 11.230 | 1.315 | 1.315 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 241 | PRO | 0 | -0.002 | 0.006 | 13.613 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 242 | LEU | 0 | -0.024 | -0.007 | 10.069 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 243 | THR | 0 | 0.038 | -0.003 | 9.363 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 244 | GLN | 0 | 0.029 | -0.006 | 10.667 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 245 | ASP | -1 | -0.845 | -0.915 | 7.219 | 1.070 | 1.070 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 246 | HIS | 0 | 0.006 | 0.006 | 5.793 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 247 | VAL | 0 | -0.027 | -0.010 | 7.369 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 248 | ASP | -1 | -0.848 | -0.917 | 6.874 | -0.385 | -0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 249 | ILE | 0 | -0.048 | -0.016 | 2.598 | -5.301 | -2.156 | 3.510 | -1.330 | -5.325 | 0.013 |
250 | A | 250 | LEU | 0 | -0.012 | -0.001 | 3.814 | -1.358 | -0.396 | 0.043 | -0.356 | -0.649 | -0.002 |
251 | A | 251 | GLY | 0 | 0.032 | 0.033 | 5.815 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 252 | PRO | 0 | -0.029 | -0.037 | 2.271 | -0.412 | -0.543 | 2.227 | -0.469 | -1.628 | -0.001 |
253 | A | 253 | LEU | 0 | 0.009 | 0.019 | 4.175 | -0.003 | 0.245 | 0.000 | -0.014 | -0.233 | 0.000 |
254 | A | 254 | SER | 0 | -0.022 | -0.011 | 6.133 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 255 | ALA | 0 | -0.031 | -0.020 | 7.737 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 256 | GLN | 0 | -0.037 | -0.014 | 7.318 | 0.310 | 0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 257 | THR | 0 | -0.029 | -0.037 | 9.630 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 258 | GLY | 0 | 0.004 | 0.016 | 11.808 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 259 | ILE | 0 | -0.009 | 0.012 | 12.479 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 260 | ALA | 0 | 0.057 | 0.057 | 12.076 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 261 | VAL | 0 | 0.034 | 0.009 | 9.634 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 262 | LEU | 0 | -0.009 | -0.012 | 12.380 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 263 | ASP | -1 | -0.785 | -0.875 | 16.044 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 264 | MET | 0 | -0.020 | 0.013 | 12.492 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 265 | CYS | 0 | -0.059 | -0.029 | 14.548 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 266 | ALA | 0 | 0.009 | 0.018 | 16.517 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 267 | SER | 0 | -0.006 | -0.005 | 17.936 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 268 | LEU | 0 | 0.010 | 0.007 | 14.016 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 269 | LYS | 1 | 0.868 | 0.934 | 18.052 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 270 | GLU | -1 | -0.846 | -0.941 | 20.605 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 271 | LEU | 0 | -0.004 | 0.011 | 18.770 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 272 | LEU | 0 | -0.067 | -0.023 | 17.783 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 273 | GLN | 0 | -0.116 | -0.055 | 21.777 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 274 | ASN | 0 | -0.069 | -0.040 | 25.101 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 275 | GLY | 0 | 0.020 | 0.025 | 24.368 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 276 | MET | 0 | -0.019 | -0.010 | 20.765 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 277 | ASN | 0 | -0.057 | -0.025 | 25.012 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 278 | GLY | 0 | 0.014 | 0.011 | 27.856 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 279 | ARG | 1 | 0.858 | 0.941 | 25.872 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 280 | THR | 0 | 0.015 | -0.001 | 23.143 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 281 | ILE | 0 | -0.040 | -0.014 | 17.717 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 282 | LEU | 0 | -0.012 | -0.004 | 14.994 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 283 | GLY | 0 | -0.033 | -0.009 | 19.339 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 284 | SER | 0 | -0.015 | -0.026 | 18.402 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 285 | ALA | 0 | 0.009 | -0.003 | 20.601 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 286 | LEU | 0 | -0.055 | -0.017 | 17.431 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 287 | LEU | 0 | -0.001 | -0.016 | 15.596 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 288 | GLU | -1 | -0.775 | -0.824 | 13.239 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 289 | ASP | -1 | -0.722 | -0.812 | 10.325 | 0.714 | 0.714 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 290 | GLU | -1 | -0.790 | -0.878 | 9.036 | 0.748 | 0.748 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 291 | PHE | 0 | -0.036 | -0.013 | 7.783 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 292 | THR | 0 | -0.010 | -0.012 | 2.067 | -2.023 | -1.890 | 3.304 | -1.261 | -2.176 | -0.008 |
293 | A | 293 | PRO | 0 | 0.051 | -0.003 | 2.458 | -2.214 | -0.392 | 1.397 | -0.783 | -2.437 | 0.005 |
294 | A | 294 | PHE | 0 | 0.055 | 0.032 | 2.051 | -1.224 | 3.031 | 3.416 | -1.918 | -5.752 | 0.003 |
295 | A | 295 | ASP | -1 | -0.691 | -0.777 | 3.414 | -1.493 | -1.422 | 0.154 | 0.320 | -0.545 | 0.003 |
296 | A | 296 | VAL | 0 | 0.006 | 0.008 | 6.277 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 297 | VAL | 0 | 0.017 | 0.007 | 2.257 | -1.207 | -1.336 | 2.361 | -0.509 | -1.722 | 0.000 |
298 | A | 298 | ARG | 1 | 0.838 | 0.921 | 5.053 | -0.268 | -0.190 | -0.001 | -0.003 | -0.074 | 0.000 |
299 | A | 299 | GLN | 0 | 0.007 | -0.021 | 7.312 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 300 | CYS | 0 | -0.074 | -0.039 | 8.486 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 301 | SER | 0 | -0.035 | -0.013 | 7.650 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 302 | GLY | 0 | -0.039 | -0.002 | 9.607 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 303 | VAL | 0 | -0.072 | -0.041 | 7.638 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 304 | THR | -1 | -0.918 | -0.951 | 10.982 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 506 | HOH | 0 | 0.000 | -0.029 | 13.354 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 518 | HOH | 0 | -0.008 | -0.027 | 42.555 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 525 | HOH | 0 | -0.017 | -0.013 | 3.606 | -1.472 | -1.049 | 0.009 | -0.240 | -0.192 | -0.001 |
308 | A | 527 | HOH | 0 | -0.046 | -0.038 | 20.211 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 543 | HOH | 0 | -0.044 | -0.040 | 21.908 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 554 | HOH | 0 | 0.006 | 0.002 | 38.839 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 556 | HOH | 0 | -0.011 | -0.030 | 21.502 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 561 | HOH | 0 | -0.035 | -0.031 | 6.594 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 568 | HOH | 0 | -0.006 | -0.022 | 21.289 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 569 | HOH | 0 | -0.061 | -0.056 | 23.678 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 575 | HOH | 0 | -0.014 | -0.014 | 18.768 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 579 | HOH | 0 | -0.010 | -0.013 | 19.612 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 583 | HOH | 0 | -0.061 | -0.051 | 36.121 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 589 | HOH | 0 | -0.019 | -0.028 | 17.568 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 593 | HOH | 0 | -0.016 | -0.018 | 6.860 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 598 | HOH | 0 | -0.022 | -0.020 | 28.824 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 601 | HOH | 0 | -0.038 | -0.043 | 13.471 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 605 | HOH | 0 | -0.024 | -0.036 | 7.741 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 611 | HOH | 0 | -0.046 | -0.044 | 25.924 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 612 | HOH | 0 | -0.063 | -0.045 | 24.696 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 616 | HOH | 0 | -0.008 | -0.013 | 22.801 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 617 | HOH | 0 | -0.021 | -0.031 | 13.721 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 630 | HOH | 0 | -0.017 | -0.012 | 41.194 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 631 | HOH | 0 | -0.010 | -0.012 | 9.836 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 632 | HOH | 0 | -0.022 | -0.011 | 9.239 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 633 | HOH | 0 | -0.030 | -0.053 | 9.215 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 651 | HOH | 0 | -0.027 | -0.032 | 23.588 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 680 | HOH | 0 | -0.007 | -0.015 | 13.514 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 689 | HOH | 0 | 0.014 | 0.006 | 11.491 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 693 | HOH | 0 | 0.028 | 0.012 | 38.492 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 695 | HOH | 0 | -0.001 | -0.007 | 9.208 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 748 | HOH | 0 | 0.000 | -0.002 | 13.878 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 794 | HOH | 0 | -0.024 | -0.027 | 9.083 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 814 | HOH | 0 | 0.020 | 0.014 | 45.230 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 822 | HOH | 0 | 0.005 | 0.002 | 14.627 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |