FMODB ID: YQ8M2
Calculation Name: 5RF4-A-Xray170
Preferred Name:
Target Type:
Ligand Name: pyridin-2-ol
ligand 3-letter code: T5Y
PDB ID: 5RF4
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 | 342 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -4435135.933585 |
---|---|
FMO2-HF: Nuclear repulsion | 4310864.692206 |
FMO2-HF: Total energy | -124271.241379 |
FMO2-MP2: Total energy | -124620.891431 |
3D Structure
Ligand structure
T5Y
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. |
-25.735 | -17.309 | 12.160 | -7.141 | -13.446 | 0.019 |
Interactive mode: IFIE and PIEDA for fragment #342(A:404:T5Y )
Summations of interaction energy for
fragment #342(A:404:T5Y )
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. |
-25.735 | -17.309 | 12.16 | -7.141 | -13.446 | -0.019 |
Interaction energy analysis for fragmet #342(A:404:T5Y )
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 | 0.025 | 0.007 | 36.815 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | A | 2 | GLY | 0 | -0.056 | -0.015 | 36.914 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | A | 3 | PHE | 0 | 0.007 | -0.006 | 32.511 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | A | 4 | ARG | 1 | 0.932 | 0.950 | 31.728 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | LYS | 1 | 0.936 | 0.978 | 29.428 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | MET | 0 | -0.017 | 0.008 | 25.896 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ALA | 0 | 0.023 | 0.017 | 22.736 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | PHE | 0 | -0.011 | -0.022 | 18.948 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | PRO | 0 | 0.029 | 0.010 | 18.282 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | SER | 0 | 0.009 | -0.033 | 17.165 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | GLY | 0 | 0.033 | 0.036 | 15.057 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | LYS | 1 | 0.919 | 0.944 | 11.162 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | VAL | 0 | 0.035 | 0.024 | 10.652 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLU | -1 | -0.794 | -0.883 | 12.717 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLY | 0 | -0.072 | -0.023 | 9.993 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | CYS | 0 | -0.034 | -0.015 | 8.588 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | MET | 0 | -0.048 | 0.015 | 10.091 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | VAL | 0 | -0.015 | -0.007 | 11.804 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | GLN | 0 | 0.015 | 0.007 | 14.639 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | VAL | 0 | -0.026 | -0.023 | 16.355 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | THR | 0 | 0.019 | -0.004 | 18.907 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | CYS | 0 | -0.031 | -0.003 | 22.135 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLY | 0 | -0.027 | -0.006 | 24.402 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | THR | 0 | -0.003 | -0.015 | 27.551 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | THR | 0 | 0.007 | 0.026 | 25.186 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | THR | 0 | 0.004 | 0.011 | 22.439 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | LEU | 0 | -0.046 | -0.019 | 20.051 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ASN | 0 | -0.061 | -0.033 | 17.648 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLY | 0 | 0.022 | 0.006 | 14.970 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LEU | 0 | -0.005 | -0.008 | 10.383 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | TRP | 0 | -0.024 | -0.008 | 7.251 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | LEU | 0 | -0.005 | 0.001 | 5.319 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ASP | -1 | -0.767 | -0.870 | 2.479 | -20.132 | -17.091 | 4.139 | -3.221 | -3.959 | -0.033 |
34 | A | 34 | ASP | -1 | -0.918 | -0.946 | 3.544 | -1.025 | -1.137 | 0.017 | 0.568 | -0.473 | 0.000 |
35 | A | 35 | VAL | 0 | -0.009 | -0.003 | 6.235 | 0.699 | 0.699 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | VAL | 0 | -0.010 | -0.012 | 8.715 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | TYR | 0 | -0.019 | -0.016 | 8.920 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | CYS | 0 | 0.014 | -0.003 | 13.734 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | PRO | 0 | 0.044 | 0.034 | 17.237 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ARG | 1 | 0.815 | 0.882 | 20.820 | 0.426 | 0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | HIS | 0 | -0.056 | -0.044 | 22.622 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | VAL | 0 | 0.018 | 0.010 | 20.897 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | ILE | 0 | -0.077 | -0.056 | 23.670 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | CYS | 0 | -0.096 | -0.030 | 26.063 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | THR | 0 | 0.038 | 0.033 | 29.290 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | SER | 0 | -0.016 | -0.033 | 32.173 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | GLU | -1 | -0.853 | -0.935 | 33.753 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ASP | -1 | -0.824 | -0.908 | 32.118 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | MET | 0 | -0.004 | -0.001 | 29.375 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | LEU | 0 | 0.007 | 0.028 | 33.074 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | ASN | 0 | -0.095 | -0.039 | 35.804 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | PRO | 0 | 0.025 | 0.052 | 30.724 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ASN | 0 | 0.030 | 0.023 | 31.776 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | TYR | 0 | 0.031 | -0.031 | 26.423 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | GLU | -1 | -0.879 | -0.949 | 25.971 | -0.443 | -0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ASP | -1 | -0.919 | -0.962 | 28.221 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | LEU | 0 | -0.053 | -0.039 | 28.830 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | LEU | 0 | -0.003 | -0.010 | 22.051 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ILE | 0 | -0.024 | 0.002 | 25.841 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ARG | 1 | 0.886 | 0.951 | 28.081 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LYS | 1 | 0.913 | 0.979 | 24.080 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | SER | 0 | 0.003 | -0.015 | 23.447 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ASN | 0 | 0.051 | 0.032 | 18.364 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | HIS | 0 | 0.057 | 0.066 | 20.002 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ASN | 0 | -0.031 | -0.011 | 22.144 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | PHE | 0 | -0.002 | 0.000 | 18.952 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | LEU | 0 | -0.003 | 0.006 | 19.354 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | VAL | 0 | 0.031 | 0.019 | 13.548 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLN | 0 | -0.026 | -0.008 | 16.360 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ALA | 0 | 0.082 | 0.039 | 11.800 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLY | 0 | 0.021 | 0.008 | 13.867 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ASN | 0 | -0.022 | -0.019 | 16.161 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | VAL | 0 | -0.010 | 0.003 | 13.135 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | GLN | 0 | -0.052 | -0.020 | 15.415 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | LEU | 0 | 0.027 | 0.016 | 10.884 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ARG | 1 | 0.964 | 0.996 | 13.755 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | VAL | 0 | 0.010 | 0.010 | 13.585 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ILE | 0 | -0.046 | -0.041 | 10.739 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | GLY | 0 | -0.013 | -0.008 | 15.143 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | HIS | 1 | 0.828 | 0.881 | 15.308 | 0.466 | 0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | SER | 0 | -0.018 | -0.003 | 15.805 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | MET | 0 | 0.018 | 0.040 | 17.865 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | GLN | 0 | 0.041 | 0.038 | 16.215 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ASN | 0 | -0.037 | -0.011 | 19.547 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | CYS | 0 | 0.004 | 0.001 | 22.578 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | VAL | 0 | 0.008 | 0.016 | 16.975 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | LEU | 0 | -0.029 | -0.020 | 18.081 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | LYS | 1 | 0.893 | 0.953 | 12.643 | 1.233 | 1.233 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | LEU | 0 | -0.015 | -0.025 | 13.594 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | LYS | 1 | 0.974 | 1.006 | 9.368 | 1.603 | 1.603 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | VAL | 0 | -0.012 | -0.015 | 8.935 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ASP | -1 | -0.899 | -0.955 | 9.369 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | THR | 0 | -0.038 | -0.016 | 6.919 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ALA | 0 | 0.018 | -0.003 | 2.690 | -2.051 | -2.414 | 5.963 | -1.875 | -3.725 | 0.015 |
95 | A | 95 | ASN | 0 | -0.014 | -0.024 | 4.608 | 4.049 | 4.668 | 0.012 | -0.153 | -0.478 | 0.001 |
96 | A | 96 | PRO | 0 | 0.014 | 0.018 | 2.605 | -6.563 | -3.417 | 1.359 | -1.605 | -2.900 | -0.002 |
97 | A | 97 | LYS | 1 | 0.876 | 0.940 | 3.752 | -2.703 | -2.319 | 0.002 | -0.056 | -0.330 | 0.000 |
98 | A | 98 | THR | 0 | -0.015 | -0.012 | 2.447 | -2.097 | -0.551 | 0.668 | -0.788 | -1.427 | 0.000 |
99 | A | 99 | PRO | 0 | -0.043 | -0.005 | 4.487 | 0.402 | 0.567 | 0.000 | -0.011 | -0.154 | 0.000 |
100 | A | 100 | LYS | 1 | 0.929 | 0.952 | 6.134 | -0.542 | -0.542 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | TYR | 0 | -0.036 | -0.040 | 4.897 | 1.202 | 1.202 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | LYS | 1 | 0.957 | 0.971 | 9.547 | 0.788 | 0.788 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | PHE | 0 | 0.010 | 0.012 | 10.699 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | VAL | 0 | -0.002 | -0.010 | 14.403 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ARG | 1 | 0.832 | 0.900 | 18.020 | 0.524 | 0.524 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ILE | 0 | -0.046 | -0.018 | 21.280 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | GLN | 0 | 0.048 | 0.012 | 23.587 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | PRO | 0 | 0.026 | 0.008 | 27.390 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | GLY | 0 | 0.027 | 0.004 | 29.893 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLN | 0 | -0.044 | -0.019 | 25.211 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | THR | 0 | -0.036 | -0.043 | 25.998 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | PHE | 0 | -0.009 | -0.008 | 20.899 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | SER | 0 | 0.005 | 0.010 | 20.029 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | VAL | 0 | 0.025 | 0.019 | 20.108 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | LEU | 0 | -0.001 | 0.014 | 16.383 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ALA | 0 | 0.050 | 0.040 | 19.663 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | CYS | 0 | -0.034 | 0.007 | 18.576 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | TYR | 0 | 0.041 | 0.025 | 21.117 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ASN | 0 | -0.003 | 0.000 | 21.870 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | GLY | 0 | 0.030 | 0.014 | 17.689 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | SER | 0 | -0.064 | -0.025 | 17.076 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | PRO | 0 | 0.017 | -0.017 | 17.062 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | SER | 0 | -0.064 | -0.030 | 20.047 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | GLY | 0 | 0.013 | 0.000 | 23.002 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | VAL | 0 | -0.018 | -0.009 | 20.941 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | TYR | 0 | 0.002 | 0.005 | 23.295 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | GLN | 0 | 0.017 | 0.028 | 24.227 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | CYS | 0 | -0.007 | 0.012 | 25.143 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ALA | 0 | 0.013 | -0.002 | 26.625 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | MET | 0 | -0.018 | 0.030 | 25.196 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | ARG | 1 | 0.721 | 0.827 | 28.085 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | PRO | 0 | 0.032 | 0.013 | 31.556 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ASN | 0 | -0.044 | 0.010 | 33.987 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | PHE | 0 | -0.027 | -0.036 | 28.793 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | THR | 0 | -0.030 | -0.025 | 29.592 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | ILE | 0 | -0.002 | -0.005 | 25.116 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | LYS | 1 | 0.903 | 0.944 | 29.290 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | GLY | 0 | 0.033 | 0.013 | 28.042 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | SER | 0 | -0.061 | -0.041 | 27.723 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | PHE | 0 | -0.005 | -0.015 | 23.214 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | LEU | 0 | 0.059 | 0.045 | 27.969 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | ASN | 0 | 0.070 | 0.017 | 27.810 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | GLY | 0 | 0.033 | 0.014 | 25.523 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | SER | 0 | -0.029 | -0.015 | 23.443 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | CYS | 0 | -0.029 | 0.002 | 22.408 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | GLY | 0 | 0.051 | 0.006 | 18.910 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | SER | 0 | -0.039 | -0.025 | 17.449 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | VAL | 0 | -0.027 | -0.022 | 14.355 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | GLY | 0 | -0.018 | -0.020 | 17.715 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | PHE | 0 | -0.029 | -0.038 | 15.618 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | ASN | 0 | 0.021 | 0.003 | 17.164 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ILE | 0 | -0.042 | -0.019 | 14.997 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | ASP | -1 | -0.931 | -0.951 | 16.267 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | TYR | 0 | 0.060 | 0.027 | 16.391 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | ASP | -1 | -0.899 | -0.961 | 12.776 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | CYS | 0 | -0.097 | -0.036 | 11.647 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | VAL | 0 | -0.001 | -0.001 | 11.034 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | SER | 0 | -0.005 | 0.005 | 12.009 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | PHE | 0 | 0.046 | 0.010 | 9.643 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | CYS | 0 | 0.025 | 0.016 | 14.915 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | TYR | 0 | -0.042 | 0.014 | 18.085 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | MET | 0 | 0.031 | 0.050 | 15.321 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | HIS | 0 | 0.046 | 0.025 | 19.408 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | HIS | 0 | -0.011 | -0.002 | 20.862 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | MET | 0 | 0.016 | 0.026 | 24.748 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | GLU | -1 | -0.870 | -0.928 | 28.521 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | LEU | 0 | -0.041 | -0.017 | 31.378 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | PRO | 0 | 0.024 | -0.001 | 34.453 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | THR | 0 | -0.043 | -0.023 | 37.397 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | GLY | 0 | 0.028 | 0.024 | 35.060 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | VAL | 0 | -0.034 | 0.001 | 32.962 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | HIS | 0 | -0.040 | -0.015 | 27.829 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | ALA | 0 | 0.047 | 0.019 | 28.059 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | GLY | 0 | 0.030 | -0.001 | 23.910 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | THR | 0 | -0.046 | -0.022 | 19.953 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | ASP | -1 | -0.733 | -0.855 | 19.249 | -0.685 | -0.685 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | LEU | 0 | -0.012 | -0.019 | 13.533 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | GLU | -1 | -0.974 | -0.968 | 15.638 | -1.071 | -1.071 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | GLY | 0 | 0.001 | -0.004 | 17.835 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | ASN | 0 | -0.002 | -0.004 | 20.412 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | PHE | 0 | 0.034 | -0.005 | 23.359 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | TYR | 0 | -0.063 | -0.034 | 21.059 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | GLY | 0 | 0.051 | 0.012 | 26.849 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | PRO | 0 | -0.025 | -0.003 | 30.113 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | PHE | 0 | -0.030 | -0.001 | 29.726 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | VAL | 0 | 0.047 | 0.029 | 29.740 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | ASP | -1 | -0.701 | -0.830 | 26.248 | -0.342 | -0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | ARG | 1 | 0.868 | 0.898 | 29.063 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | GLN | 0 | -0.003 | -0.002 | 32.604 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | THR | 0 | -0.011 | -0.014 | 34.932 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | ALA | 0 | -0.016 | -0.011 | 37.104 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | GLN | 0 | 0.014 | 0.004 | 32.436 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | ALA | 0 | -0.009 | 0.004 | 37.173 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | ALA | 0 | 0.030 | 0.015 | 35.897 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | GLY | 0 | 0.016 | 0.008 | 37.131 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | THR | 0 | 0.008 | -0.007 | 38.745 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | ASP | -1 | -0.817 | -0.892 | 35.992 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | THR | 0 | -0.038 | -0.063 | 38.121 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | THR | 0 | 0.008 | 0.003 | 37.344 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | ILE | 0 | -0.034 | -0.006 | 32.302 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | THR | 0 | 0.009 | -0.035 | 36.241 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | VAL | 0 | 0.004 | 0.001 | 34.029 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | ASN | 0 | 0.007 | -0.002 | 31.064 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | VAL | 0 | 0.007 | 0.026 | 34.928 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | LEU | 0 | -0.019 | -0.014 | 38.320 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | ALA | 0 | 0.030 | 0.022 | 34.376 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | TRP | 0 | -0.021 | -0.016 | 35.893 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | LEU | 0 | 0.004 | 0.001 | 37.193 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | TYR | 0 | -0.024 | -0.034 | 38.287 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | ALA | 0 | 0.043 | 0.023 | 35.948 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | ALA | 0 | -0.001 | 0.008 | 37.817 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | VAL | 0 | 0.008 | 0.009 | 41.035 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | ILE | 0 | -0.027 | -0.004 | 37.386 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | ASN | 0 | -0.069 | -0.051 | 36.953 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 215 | GLY | 0 | -0.034 | -0.011 | 41.041 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 216 | ASP | -1 | -0.811 | -0.892 | 43.379 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | ARG | 1 | 0.875 | 0.904 | 44.427 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | TRP | 0 | -0.057 | -0.033 | 47.469 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | PHE | 0 | 0.013 | 0.009 | 43.878 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | LEU | 0 | 0.015 | 0.028 | 46.299 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | ASN | 0 | 0.007 | 0.018 | 49.909 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | ARG | 1 | 0.910 | 0.943 | 52.852 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 223 | PHE | 0 | -0.045 | -0.012 | 53.509 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 224 | THR | 0 | 0.058 | -0.004 | 50.737 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 225 | THR | 0 | -0.038 | -0.037 | 48.974 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 226 | THR | 0 | 0.012 | 0.025 | 49.972 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 227 | LEU | 0 | 0.087 | 0.039 | 43.304 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 228 | ASN | 0 | 0.012 | -0.002 | 47.217 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 229 | ASP | -1 | -0.806 | -0.860 | 49.657 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 230 | PHE | 0 | 0.036 | 0.014 | 43.611 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 231 | ASN | 0 | 0.046 | 0.009 | 44.031 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 232 | LEU | 0 | -0.049 | -0.007 | 47.074 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 233 | VAL | 0 | -0.023 | -0.014 | 48.690 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 234 | ALA | 0 | 0.016 | -0.004 | 44.013 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 235 | MET | 0 | 0.036 | 0.016 | 45.654 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 236 | LYS | 1 | 0.891 | 0.961 | 46.895 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 237 | TYR | 0 | -0.034 | -0.026 | 46.331 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 238 | ASN | 0 | -0.016 | 0.009 | 42.908 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 239 | TYR | 0 | 0.010 | -0.003 | 41.325 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 240 | GLU | -1 | -0.878 | -0.890 | 36.593 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 241 | PRO | 0 | 0.004 | 0.010 | 39.959 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 242 | LEU | 0 | -0.023 | -0.007 | 39.130 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 243 | THR | 0 | 0.025 | -0.002 | 37.861 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 244 | GLN | 0 | 0.023 | -0.018 | 40.114 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 245 | ASP | -1 | -0.845 | -0.911 | 35.093 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 246 | HIS | 0 | -0.024 | -0.010 | 34.790 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 247 | VAL | 0 | -0.033 | -0.020 | 37.001 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 248 | ASP | -1 | -0.817 | -0.908 | 36.899 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 249 | ILE | 0 | -0.064 | -0.033 | 32.062 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 250 | LEU | 0 | -0.036 | -0.019 | 34.467 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 251 | GLY | 0 | 0.035 | 0.034 | 37.008 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 252 | PRO | 0 | -0.009 | -0.020 | 33.892 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 253 | LEU | 0 | 0.004 | 0.009 | 34.695 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 254 | SER | 0 | -0.043 | -0.015 | 37.974 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 255 | ALA | 0 | -0.027 | -0.018 | 39.636 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 256 | GLN | 0 | -0.040 | -0.017 | 36.122 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 257 | THR | 0 | -0.042 | -0.036 | 40.535 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 258 | GLY | 0 | 0.008 | 0.015 | 43.074 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 259 | ILE | 0 | -0.029 | 0.000 | 44.547 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 260 | ALA | 0 | 0.058 | 0.029 | 44.277 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 261 | VAL | 0 | 0.058 | 0.020 | 40.950 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 262 | LEU | 0 | -0.027 | -0.024 | 43.789 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 263 | ASP | -1 | -0.758 | -0.852 | 46.930 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 264 | MET | 0 | -0.018 | 0.020 | 42.395 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 265 | CYS | 0 | -0.053 | -0.032 | 44.205 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 266 | ALA | 0 | 0.004 | 0.017 | 46.023 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 267 | SER | 0 | 0.005 | -0.006 | 47.209 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 268 | LEU | 0 | 0.010 | 0.009 | 42.483 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 269 | LYS | 1 | 0.875 | 0.922 | 46.481 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 270 | GLU | -1 | -0.891 | -0.962 | 49.324 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 271 | LEU | 0 | -0.041 | -0.012 | 45.850 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 272 | LEU | 0 | -0.059 | -0.022 | 45.071 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 273 | GLN | 0 | -0.080 | -0.035 | 48.921 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 274 | ASN | 0 | -0.029 | -0.010 | 52.351 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 275 | GLY | 0 | -0.002 | 0.013 | 49.978 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 276 | MET | 0 | -0.021 | -0.011 | 45.177 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 277 | ASN | 0 | -0.044 | -0.027 | 50.093 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 278 | GLY | 0 | 0.000 | 0.002 | 51.335 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 279 | ARG | 1 | 0.883 | 0.961 | 49.983 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 280 | THR | 0 | -0.007 | -0.012 | 44.788 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 281 | ILE | 0 | 0.004 | 0.011 | 41.753 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 282 | LEU | 0 | 0.004 | 0.011 | 37.703 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 283 | GLY | 0 | -0.014 | 0.001 | 39.651 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 284 | SER | 0 | -0.033 | -0.011 | 39.679 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 285 | ALA | 0 | 0.016 | -0.007 | 41.756 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 286 | LEU | 0 | -0.043 | -0.012 | 39.279 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 287 | LEU | 0 | -0.004 | -0.015 | 41.372 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 288 | GLU | -1 | -0.737 | -0.794 | 35.920 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 289 | ASP | -1 | -0.728 | -0.830 | 35.170 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 290 | GLU | -1 | -0.826 | -0.908 | 30.468 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 291 | PHE | 0 | -0.036 | -0.009 | 30.243 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 292 | THR | 0 | 0.017 | 0.021 | 27.735 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 293 | PRO | 0 | 0.049 | 0.000 | 30.599 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 294 | PHE | 0 | 0.013 | 0.011 | 26.826 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 295 | ASP | -1 | -0.780 | -0.854 | 26.396 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 296 | VAL | 0 | -0.003 | 0.002 | 28.478 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 297 | VAL | 0 | 0.036 | 0.018 | 29.839 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 298 | ARG | 1 | 0.937 | 0.970 | 23.428 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 299 | GLN | 0 | 0.013 | 0.002 | 28.118 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 300 | CYS | 0 | -0.078 | -0.045 | 29.900 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 301 | SER | 0 | -0.082 | -0.028 | 29.723 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 302 | GLY | 0 | 0.003 | 0.011 | 28.878 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 303 | VAL | 0 | -0.068 | -0.041 | 23.218 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 304 | THR | -1 | -0.941 | -0.962 | 20.371 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 502 | HOH | 0 | -0.069 | -0.110 | 34.458 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 529 | HOH | 0 | -0.006 | -0.025 | 16.772 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 531 | HOH | 0 | -0.058 | -0.054 | 51.311 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 538 | HOH | 0 | 0.028 | -0.005 | 22.565 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 547 | HOH | 0 | -0.055 | -0.049 | 49.739 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 549 | HOH | 0 | -0.011 | -0.022 | 17.579 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 553 | HOH | 0 | -0.016 | -0.011 | 49.057 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 558 | HOH | 0 | 0.023 | 0.031 | 24.042 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 561 | HOH | 0 | -0.025 | -0.033 | 14.515 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 583 | HOH | 0 | -0.055 | -0.050 | 29.850 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 585 | HOH | 0 | -0.052 | -0.034 | 30.566 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 587 | HOH | 0 | -0.017 | -0.022 | 28.135 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 596 | HOH | 0 | -0.027 | -0.030 | 29.732 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 599 | HOH | 0 | -0.012 | -0.024 | 27.342 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 601 | HOH | 0 | -0.026 | -0.024 | 23.943 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 614 | HOH | 0 | -0.034 | -0.025 | 22.252 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 618 | HOH | 0 | 0.035 | 0.020 | 18.521 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 622 | HOH | 0 | 0.016 | 0.017 | 16.661 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 633 | HOH | 0 | -0.037 | -0.026 | 49.502 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 634 | HOH | 0 | -0.010 | -0.015 | 27.745 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 636 | HOH | 0 | -0.002 | -0.006 | 6.592 | 0.461 | 0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 637 | HOH | 0 | -0.009 | -0.027 | 34.721 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 649 | HOH | 0 | 0.000 | 0.000 | 37.700 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 650 | HOH | 0 | 0.003 | 0.001 | 26.426 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 652 | HOH | 0 | -0.043 | -0.023 | 18.776 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 655 | HOH | 0 | -0.031 | -0.030 | 24.288 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 663 | HOH | 0 | -0.001 | 0.004 | 28.564 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 664 | HOH | 0 | -0.022 | -0.014 | 7.576 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 668 | HOH | 0 | 0.042 | 0.030 | 28.734 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 677 | HOH | 0 | -0.014 | -0.016 | 28.143 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 682 | HOH | 0 | -0.002 | 0.001 | 50.978 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 686 | HOH | 0 | -0.003 | 0.003 | 19.544 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 699 | HOH | 0 | 0.034 | 0.020 | 45.955 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 707 | HOH | 0 | 0.026 | 0.017 | 49.436 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 725 | HOH | 0 | -0.020 | -0.008 | 18.907 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 727 | HOH | 0 | 0.020 | 0.011 | 37.316 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 796 | HOH | 0 | -0.026 | -0.029 | 20.811 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |