
FMODB ID: 8JVJY
Calculation Name: 3SFC-A-Xray85
Preferred Name: Renin
Target Type: SINGLE PROTEIN
Ligand Name: [7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenyl-1h-pyrrolo[2,3-c]pyridin-3-yl](piperazin-1-yl)methanone
ligand 3-letter code: S53
PDB ID: 3SFC
Chain ID: A
ChEMBL ID: CHEMBL286
UniProt ID: P00797
Base Structure: X-ray
Registration Date: 2019-08-29
Reference:
Apendix: None
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D (modified ligand charge) |
Complement | MOE:Homology Modeling |
Water | No |
Procedure | Manual calculation |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 331 |
LigandResidueName | S53 |
LigandFragmentNumber | 331 |
LigandCharge | S53=1 |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -5255638.509924 |
---|---|
FMO2-HF: Nuclear repulsion | 5124650.813846 |
FMO2-HF: Total energy | -130987.696078 |
FMO2-MP2: Total energy | -131367.103579 |
3D Structure
Ligand structure
S53

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. |
-365.644 | -316.797 | 76.944 | -39.019 | -86.773 | 0.240 |
Interactive mode: IFIE and PIEDA for fragment #331(A:330:S53 )
Summations of interaction energy for
fragment #331(A:330:S53 )
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. |
-365.644 | -316.797 | 76.944 | -39.019 | -86.773 | -0.24 |
Interaction energy analysis for fragmet #331(A:330:S53 )
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 | 2 | SER | 1 | 0.745 | 0.859 | 19.347 | 14.666 | 14.666 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | A | 3 | SER | 0 | 0.044 | 0.025 | 17.976 | -0.414 | -0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | A | 4 | VAL | 0 | 0.020 | 0.015 | 13.057 | 0.531 | 0.531 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | A | 5 | ILE | 0 | 0.024 | 0.008 | 15.174 | -0.700 | -0.700 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 6 | LEU | 0 | -0.055 | -0.022 | 10.430 | -0.687 | -0.687 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 7 | THR | 0 | 0.004 | 0.006 | 10.854 | 1.727 | 1.727 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 8 | ASN | 0 | -0.041 | -0.025 | 9.700 | -2.864 | -2.864 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 9 | TYR | 0 | 0.054 | 0.022 | 5.468 | 2.097 | 2.097 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 10 | MET | 0 | 0.006 | -0.015 | 6.970 | -1.770 | -1.770 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 11 | ASP | -1 | -0.769 | -0.872 | 9.061 | -19.939 | -19.939 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 12 | THR | 0 | -0.117 | -0.065 | 4.328 | -2.366 | -2.074 | 0.000 | -0.023 | -0.269 | 0.000 |
12 | A | 13 | GLN | 0 | -0.018 | -0.002 | 2.004 | -7.733 | -6.713 | 3.154 | -0.987 | -3.186 | -0.008 |
13 | A | 14 | TYR | 0 | 0.020 | 0.016 | 4.677 | 2.910 | 3.081 | -0.001 | -0.028 | -0.142 | 0.000 |
14 | A | 15 | TYR | 0 | -0.052 | -0.051 | 6.757 | -2.343 | -2.343 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 16 | GLY | 0 | 0.063 | 0.028 | 9.396 | 1.891 | 1.891 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 17 | GLU | -1 | -0.986 | -0.979 | 11.651 | -16.889 | -16.889 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 18 | ILE | 0 | -0.045 | -0.018 | 11.554 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 19 | GLY | 0 | 0.000 | 0.004 | 14.877 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 20 | ILE | 0 | -0.023 | -0.022 | 13.161 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 21 | GLY | 0 | 0.062 | 0.033 | 17.897 | 0.362 | 0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 22 | THR | 0 | -0.090 | -0.026 | 21.294 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 23 | PRO | 0 | 0.019 | -0.010 | 24.961 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 24 | PRO | 0 | -0.003 | -0.007 | 20.944 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 25 | GLN | 0 | 0.012 | 0.019 | 18.848 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 26 | THR | 0 | -0.008 | -0.017 | 17.418 | -0.465 | -0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 27 | PHE | 0 | 0.029 | 0.014 | 12.320 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 28 | LYS | 1 | 0.939 | 0.971 | 10.307 | 17.915 | 17.915 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 29 | VAL | 0 | -0.027 | -0.032 | 8.072 | -0.760 | -0.760 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 30 | VAL | 0 | 0.030 | 0.029 | 2.798 | -0.950 | 0.601 | 0.981 | -0.654 | -1.878 | 0.005 |
30 | A | 31 | PHE | 0 | 0.007 | -0.003 | 5.282 | -0.174 | -0.067 | -0.001 | -0.009 | -0.097 | 0.000 |
31 | A | 32 | ASP | -1 | -0.736 | -0.850 | 2.049 | -135.464 | -128.420 | 10.076 | -7.968 | -9.152 | -0.087 |
32 | A | 33 | THR | 0 | 0.003 | -0.009 | 4.460 | -1.022 | -0.813 | 0.000 | -0.017 | -0.191 | 0.000 |
33 | A | 34 | GLY | 0 | -0.022 | -0.006 | 2.723 | 7.274 | 7.855 | 0.225 | -0.255 | -0.551 | 0.000 |
34 | A | 35 | SER | 0 | -0.080 | -0.048 | 3.293 | 5.762 | 7.259 | 0.056 | -0.471 | -1.083 | -0.003 |
35 | A | 36 | SER | 0 | 0.038 | 0.010 | 4.944 | 1.911 | 1.952 | -0.001 | -0.005 | -0.035 | 0.000 |
36 | A | 37 | ASN | 0 | -0.010 | -0.006 | 6.847 | 2.429 | 2.429 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 38 | VAL | 0 | 0.034 | 0.027 | 6.531 | -2.797 | -2.797 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 39 | TRP | 0 | -0.032 | -0.020 | 3.492 | 2.404 | 3.186 | 0.010 | -0.148 | -0.643 | 0.001 |
39 | A | 40 | VAL | 0 | 0.044 | 0.030 | 8.298 | -1.384 | -1.384 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 41 | PRO | 0 | 0.025 | 0.015 | 9.879 | 0.565 | 0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 42 | SER | 0 | 0.003 | -0.024 | 11.811 | 0.834 | 0.834 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 43 | SER | 0 | -0.006 | -0.018 | 15.213 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | LYS | 1 | 0.947 | 0.968 | 17.964 | 12.922 | 12.922 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 52 | CYS | 0 | -0.053 | -0.008 | 10.153 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | SER | 0 | 0.014 | 0.020 | 15.975 | 0.487 | 0.487 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 47 | ARG | 1 | 0.874 | 0.906 | 16.705 | 12.424 | 12.424 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | LEU | 0 | -0.004 | 0.001 | 17.830 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | TYR | 0 | -0.082 | -0.060 | 12.181 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | THR | 0 | 0.015 | -0.009 | 11.386 | -0.342 | -0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | ALA | 0 | 0.059 | 0.032 | 8.372 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 53 | VAL | 0 | -0.058 | -0.020 | 13.278 | 0.815 | 0.815 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 54 | TYR | 0 | -0.058 | -0.037 | 11.416 | 0.772 | 0.772 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 55 | HIS | 0 | 0.008 | 0.015 | 6.156 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 56 | LYS | 1 | 0.837 | 0.921 | 11.480 | 16.084 | 16.084 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 57 | LEU | 0 | -0.050 | -0.030 | 13.802 | -0.726 | -0.726 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 58 | PHE | 0 | -0.037 | -0.013 | 15.569 | 0.443 | 0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 59 | ASP | -1 | -0.798 | -0.887 | 17.185 | -11.979 | -11.979 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 60 | ALA | 0 | -0.009 | -0.007 | 20.520 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 61 | SER | 0 | -0.084 | -0.054 | 21.678 | 0.431 | 0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 62 | ASP | -1 | -0.933 | -0.949 | 23.607 | -10.523 | -10.523 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 63 | SER | 0 | -0.064 | -0.051 | 22.184 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 64 | SER | 0 | -0.017 | -0.005 | 24.538 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 65 | SER | 0 | -0.094 | -0.069 | 22.744 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 66 | TYR | 0 | -0.011 | 0.001 | 18.925 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 67 | LYS | 1 | 0.780 | 0.878 | 21.858 | 11.743 | 11.743 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 68 | HIS | 0 | -0.015 | 0.010 | 19.871 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 69 | ASN | 0 | 0.007 | 0.004 | 19.550 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 70 | GLY | 0 | 0.001 | -0.003 | 19.684 | 0.416 | 0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 71 | THR | 0 | -0.049 | -0.023 | 18.239 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 72 | GLU | -1 | -0.764 | -0.868 | 14.161 | -18.092 | -18.092 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 73 | LEU | 0 | -0.020 | -0.006 | 10.091 | -0.428 | -0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 74 | THR | 0 | -0.038 | -0.029 | 9.670 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 75 | LEU | 0 | -0.046 | -0.012 | 5.652 | -0.542 | -0.542 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 76 | ARG | 1 | 0.817 | 0.883 | 6.170 | 20.555 | 20.555 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 77 | TYR | 0 | 0.030 | 0.004 | 2.708 | -11.696 | -5.751 | 2.731 | -1.898 | -6.778 | -0.008 |
76 | A | 78 | SER | 0 | 0.018 | -0.009 | 2.454 | -3.264 | -0.578 | 2.204 | -1.378 | -3.512 | -0.003 |
77 | A | 79 | THR | 0 | -0.005 | -0.002 | 1.981 | -15.658 | -10.048 | 12.454 | -5.698 | -12.365 | 0.025 |
78 | A | 80 | GLY | 0 | 0.035 | 0.018 | 4.169 | -0.827 | -0.274 | 0.005 | -0.084 | -0.474 | 0.000 |
79 | A | 81 | THR | 0 | -0.073 | -0.040 | 4.856 | -1.453 | -1.262 | -0.001 | -0.003 | -0.187 | 0.000 |
80 | A | 82 | VAL | 0 | 0.009 | 0.022 | 4.754 | 0.758 | 0.866 | -0.001 | -0.003 | -0.105 | 0.000 |
81 | A | 83 | SER | 0 | -0.032 | -0.054 | 7.178 | -0.597 | -0.597 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 84 | GLY | 0 | 0.083 | 0.045 | 10.828 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 85 | PHE | 0 | -0.040 | -0.007 | 13.711 | 0.508 | 0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 86 | LEU | 0 | -0.030 | -0.001 | 14.082 | -0.700 | -0.700 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 87 | SER | 0 | -0.020 | -0.046 | 15.981 | 1.205 | 1.205 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 88 | GLN | 0 | 0.016 | 0.001 | 16.831 | -0.705 | -0.705 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 89 | ASP | -1 | -0.658 | -0.797 | 18.213 | -12.379 | -12.379 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 90 | ILE | 0 | -0.026 | -0.013 | 18.845 | -0.436 | -0.436 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 91 | ILE | 0 | 0.014 | 0.004 | 13.845 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 92 | THR | 0 | -0.040 | -0.017 | 17.728 | 0.650 | 0.650 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 93 | VAL | 0 | 0.054 | 0.005 | 14.124 | -0.752 | -0.752 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 94 | GLY | 0 | 0.072 | 0.044 | 16.744 | 0.401 | 0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 95 | GLY | 0 | -0.022 | 0.003 | 18.450 | 0.501 | 0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 96 | ILE | 0 | -0.026 | -0.008 | 19.471 | 0.653 | 0.653 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 97 | THR | 0 | 0.006 | 0.006 | 19.950 | -0.657 | -0.657 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 98 | VAL | 0 | -0.018 | -0.007 | 16.901 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 99 | THR | 0 | -0.021 | 0.003 | 19.172 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 100 | GLN | 0 | -0.011 | -0.020 | 13.430 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 101 | MET | 0 | 0.002 | 0.015 | 15.737 | 0.512 | 0.512 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 102 | PHE | 0 | -0.036 | -0.023 | 11.993 | -1.240 | -1.240 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 103 | GLY | 0 | 0.032 | 0.007 | 10.807 | 1.014 | 1.014 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 104 | GLU | -1 | -0.713 | -0.799 | 11.321 | -14.878 | -14.878 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 105 | VAL | 0 | -0.031 | -0.007 | 8.045 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 106 | THR | 0 | 0.012 | -0.020 | 11.393 | 0.615 | 0.615 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 107 | GLU | -1 | -0.847 | -0.855 | 11.274 | -14.967 | -14.967 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 108 | MET | 0 | 0.031 | 0.006 | 7.286 | -0.776 | -0.776 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 109 | PRO | 0 | -0.008 | 0.005 | 7.095 | 0.997 | 0.997 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 110 | ALA | 0 | 0.018 | -0.001 | 8.005 | -0.957 | -0.957 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 111 | LEU | 0 | -0.019 | 0.012 | 4.456 | -0.892 | -0.721 | -0.001 | -0.007 | -0.162 | 0.000 |
110 | A | 112 | PRO | 0 | 0.037 | 0.002 | 2.381 | -1.810 | 0.828 | 1.469 | -0.978 | -3.130 | 0.005 |
111 | A | 113 | PHE | 0 | 0.055 | 0.003 | 2.720 | -5.817 | -2.658 | 0.683 | -1.155 | -2.688 | -0.012 |
112 | A | 114 | MET | 0 | -0.016 | 0.010 | 4.397 | -0.271 | -0.095 | -0.001 | -0.005 | -0.170 | 0.000 |
113 | A | 115 | LEU | 0 | -0.041 | -0.012 | 2.477 | -0.391 | 0.956 | 2.384 | -0.716 | -3.015 | -0.001 |
114 | A | 116 | ALA | 0 | -0.044 | -0.008 | 2.260 | -7.175 | -4.731 | 2.407 | -1.713 | -3.139 | -0.004 |
115 | A | 117 | GLU | -1 | -0.810 | -0.874 | 2.930 | -15.565 | -16.447 | 0.173 | 1.049 | -0.341 | 0.000 |
116 | A | 118 | PHE | 0 | -0.069 | -0.029 | 2.661 | -4.500 | 0.108 | 1.668 | -1.420 | -4.856 | 0.010 |
117 | A | 119 | ASP | -1 | -0.778 | -0.883 | 6.918 | -20.039 | -20.039 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 120 | GLY | 0 | 0.007 | -0.013 | 7.163 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 121 | VAL | 0 | -0.059 | -0.019 | 2.310 | -3.299 | -2.474 | 2.766 | -0.678 | -2.913 | 0.001 |
120 | A | 122 | VAL | 0 | 0.005 | -0.002 | 5.126 | 3.197 | 3.284 | -0.001 | -0.008 | -0.078 | 0.000 |
121 | A | 123 | GLY | 0 | 0.005 | 0.010 | 5.852 | -2.994 | -2.994 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 124 | MET | 0 | -0.051 | -0.033 | 6.627 | 5.528 | 5.528 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 125 | GLY | 0 | 0.018 | 0.026 | 7.605 | 2.003 | 2.003 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 126 | PHE | 0 | 0.002 | -0.003 | 8.935 | 2.091 | 2.091 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 127 | ILE | 0 | 0.035 | 0.012 | 11.840 | -1.464 | -1.464 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 128 | GLU | -1 | -0.901 | -0.968 | 14.092 | -20.056 | -20.056 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 129 | GLN | 0 | -0.055 | -0.025 | 8.163 | 2.054 | 2.054 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 130 | ALA | 0 | -0.012 | 0.017 | 9.251 | -2.607 | -2.607 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 131 | ILE | 0 | 0.001 | 0.004 | 8.025 | 2.420 | 2.420 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 132 | GLY | 0 | 0.044 | 0.014 | 11.924 | 0.417 | 0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 133 | ARG | 1 | 0.826 | 0.903 | 14.484 | 17.248 | 17.248 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 134 | VAL | 0 | -0.008 | 0.006 | 12.518 | 1.009 | 1.009 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 135 | THR | 0 | 0.036 | 0.011 | 13.368 | -1.320 | -1.320 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 136 | PRO | 0 | 0.055 | 0.047 | 11.354 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 137 | ILE | 0 | 0.047 | 0.022 | 11.575 | 1.392 | 1.392 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 138 | PHE | 0 | 0.000 | -0.005 | 13.271 | 1.174 | 1.174 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 139 | ASP | -1 | -0.779 | -0.876 | 15.208 | -18.058 | -18.058 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 140 | ASN | 0 | -0.020 | -0.009 | 15.882 | 1.808 | 1.808 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 141 | ILE | 0 | -0.021 | -0.006 | 15.923 | 0.951 | 0.951 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 142 | ILE | 0 | -0.034 | -0.009 | 19.134 | 0.901 | 0.901 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 143 | SER | 0 | -0.054 | -0.040 | 20.776 | 0.906 | 0.906 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 144 | GLN | 0 | -0.048 | -0.034 | 21.862 | 0.372 | 0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 145 | GLY | 0 | 0.002 | 0.011 | 24.061 | 0.448 | 0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 146 | VAL | 0 | -0.058 | -0.023 | 22.352 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 147 | LEU | 0 | -0.019 | -0.016 | 18.951 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 148 | LYS | 1 | 0.880 | 0.934 | 23.640 | 12.067 | 12.067 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 149 | GLU | -1 | -0.807 | -0.891 | 22.541 | -12.349 | -12.349 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 150 | ASP | -1 | -0.755 | -0.882 | 18.632 | -17.395 | -17.395 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 151 | VAL | 0 | -0.007 | -0.015 | 17.383 | -0.564 | -0.564 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 152 | PHE | 0 | -0.012 | -0.011 | 10.781 | 0.492 | 0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 153 | SER | 0 | 0.019 | -0.005 | 14.926 | -1.029 | -1.029 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 154 | PHE | 0 | -0.014 | -0.008 | 8.268 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 155 | TYR | 0 | -0.041 | -0.034 | 13.378 | 0.330 | 0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 156 | TYR | 0 | -0.019 | -0.036 | 6.893 | 0.441 | 0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 157 | ASN | 0 | 0.025 | 0.028 | 13.836 | 0.788 | 0.788 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 158 | ARG | 1 | 0.844 | 0.915 | 13.572 | 14.978 | 14.978 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 159 | ASP | -1 | -0.780 | -0.882 | 14.960 | -14.822 | -14.822 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 160 | SER | 0 | -0.067 | -0.011 | 11.446 | -0.353 | -0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 161 | GLU | -1 | -0.952 | -0.970 | 13.525 | -12.547 | -12.547 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 162 | ASN | 0 | -0.037 | -0.031 | 15.715 | 0.734 | 0.734 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 163 | SER | 0 | -0.035 | -0.006 | 16.498 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 164 | GLN | 0 | -0.019 | -0.003 | 17.872 | 0.506 | 0.506 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 165 | SER | 0 | -0.092 | -0.084 | 17.595 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 166 | LEU | 0 | -0.003 | 0.013 | 17.788 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 167 | GLY | 0 | 0.046 | 0.021 | 13.847 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 168 | GLY | 0 | 0.055 | 0.003 | 13.650 | -1.198 | -1.198 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 169 | GLN | 0 | -0.060 | -0.034 | 14.918 | 1.300 | 1.300 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 170 | ILE | 0 | 0.005 | 0.025 | 9.806 | -0.741 | -0.741 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 171 | VAL | 0 | -0.030 | -0.021 | 14.315 | 1.302 | 1.302 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 172 | LEU | 0 | 0.027 | 0.009 | 13.825 | -0.529 | -0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 173 | GLY | 0 | 0.022 | 0.001 | 17.614 | 0.997 | 0.997 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 174 | GLY | 0 | -0.053 | -0.029 | 19.937 | 0.945 | 0.945 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 175 | SER | 0 | 0.003 | -0.010 | 19.662 | -1.286 | -1.286 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 176 | ASP | -1 | -0.844 | -0.908 | 20.588 | -13.181 | -13.181 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 177 | PRO | 0 | 0.015 | 0.009 | 22.008 | -0.344 | -0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 178 | GLN | 0 | -0.057 | -0.035 | 24.043 | 0.830 | 0.830 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 179 | HIS | 0 | -0.019 | -0.020 | 20.065 | 0.408 | 0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 180 | TYR | 0 | -0.016 | -0.008 | 20.268 | -0.779 | -0.779 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 181 | GLU | -1 | -0.896 | -0.923 | 22.118 | -11.272 | -11.272 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 182 | GLY | 0 | 0.016 | 0.002 | 23.833 | -0.410 | -0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 183 | ASN | 0 | -0.041 | -0.032 | 25.363 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 184 | PHE | 0 | 0.004 | 0.005 | 18.439 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 185 | HIS | 0 | -0.032 | -0.014 | 21.138 | 1.054 | 1.054 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 186 | TYR | 0 | -0.044 | -0.043 | 19.910 | -0.504 | -0.504 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 187 | ILE | 0 | -0.039 | -0.011 | 17.407 | 0.732 | 0.732 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 188 | ASN | 0 | -0.039 | -0.030 | 18.014 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 189 | LEU | 0 | -0.041 | -0.009 | 13.335 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 190 | ILE | 0 | -0.074 | -0.034 | 14.584 | 1.087 | 1.087 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 191 | LYS | 1 | 0.792 | 0.891 | 12.318 | 23.983 | 23.983 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 192 | THR | 0 | 0.051 | 0.020 | 14.090 | -1.565 | -1.565 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 193 | GLY | 0 | 0.046 | 0.038 | 13.261 | -0.382 | -0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 194 | VAL | 0 | -0.018 | -0.025 | 7.516 | -2.566 | -2.566 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 195 | TRP | 0 | -0.002 | -0.008 | 8.292 | 3.739 | 3.739 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 196 | GLN | 0 | -0.004 | -0.001 | 9.578 | -1.766 | -1.766 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 197 | ILE | 0 | 0.046 | 0.020 | 11.308 | 2.130 | 2.130 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 198 | GLN | 0 | 0.048 | 0.011 | 14.475 | -0.967 | -0.967 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 199 | MET | 0 | -0.034 | -0.001 | 14.098 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 200 | LYS | 1 | 0.870 | 0.922 | 17.964 | 13.610 | 13.610 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 201 | GLY | 0 | 0.095 | 0.035 | 19.716 | 0.810 | 0.810 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 202 | VAL | 0 | -0.012 | -0.002 | 14.953 | -0.895 | -0.895 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 203 | SER | 0 | -0.040 | -0.042 | 18.134 | 0.765 | 0.765 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 204 | VAL | 0 | 0.066 | 0.050 | 18.979 | -0.636 | -0.636 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 205 | GLY | 0 | 0.014 | 0.017 | 21.009 | 0.658 | 0.658 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 206 | SER | 0 | -0.026 | -0.009 | 21.929 | -0.543 | -0.543 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 207 | SER | 0 | -0.062 | -0.034 | 24.262 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 208 | THR | 0 | -0.009 | -0.015 | 21.605 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 209 | LEU | 0 | 0.004 | 0.004 | 21.277 | 0.478 | 0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 210 | LEU | 0 | -0.064 | -0.021 | 15.774 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 215 | CYS | 0 | -0.170 | -0.043 | 16.560 | -0.582 | -0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 212 | GLU | -1 | -0.760 | -0.888 | 18.793 | -13.402 | -13.402 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 213 | ASP | -1 | -0.904 | -0.936 | 22.406 | -11.686 | -11.686 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 214 | GLY | 0 | -0.071 | -0.056 | 21.112 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 216 | LEU | 0 | 0.004 | 0.003 | 13.547 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 217 | ALA | 0 | 0.039 | 0.011 | 11.681 | -0.818 | -0.818 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 218 | LEU | 0 | -0.029 | -0.010 | 4.417 | 1.066 | 1.179 | -0.001 | -0.003 | -0.109 | 0.000 |
216 | A | 219 | VAL | 0 | 0.016 | 0.004 | 8.215 | -1.001 | -1.001 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 220 | ASP | -1 | -0.778 | -0.876 | 1.788 | -135.675 | -138.958 | 19.821 | -8.555 | -7.983 | -0.119 |
218 | A | 221 | THR | 0 | 0.029 | -0.007 | 4.769 | -0.106 | 0.095 | -0.001 | -0.023 | -0.176 | 0.000 |
219 | A | 222 | GLY | 0 | 0.046 | 0.045 | 2.491 | 7.919 | 9.073 | 2.012 | -1.104 | -2.062 | 0.006 |
220 | A | 223 | ALA | 0 | -0.071 | -0.034 | 2.434 | -10.723 | -6.567 | 4.624 | -2.362 | -6.418 | -0.028 |
221 | A | 224 | SER | 0 | -0.007 | -0.012 | 2.731 | 3.029 | 5.770 | 0.807 | -0.437 | -3.110 | -0.009 |
222 | A | 225 | TYR | 0 | -0.046 | -0.012 | 4.374 | 3.395 | 3.978 | 0.000 | -0.052 | -0.531 | 0.000 |
223 | A | 226 | ILE | 0 | -0.039 | -0.003 | 4.971 | -3.806 | -3.636 | -0.001 | -0.002 | -0.167 | 0.000 |
224 | A | 227 | SER | 0 | -0.010 | -0.006 | 4.541 | 0.736 | 0.839 | -0.001 | -0.009 | -0.094 | 0.000 |
225 | A | 228 | GLY | 0 | 0.074 | 0.029 | 6.678 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 229 | SER | 0 | 0.035 | 0.025 | 9.069 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 230 | THR | 0 | 0.015 | -0.026 | 11.475 | 0.559 | 0.559 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 231 | SER | 0 | -0.046 | -0.019 | 12.542 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 232 | SER | 0 | -0.014 | -0.009 | 12.490 | 0.771 | 0.771 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 233 | ILE | 0 | -0.027 | -0.020 | 9.046 | 0.397 | 0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 234 | GLU | -1 | -0.733 | -0.843 | 12.501 | -14.843 | -14.843 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 235 | LYS | 1 | 0.846 | 0.924 | 15.498 | 13.498 | 13.498 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 236 | LEU | 0 | 0.001 | 0.001 | 12.945 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 237 | MET | 0 | -0.029 | -0.001 | 11.950 | 0.398 | 0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 238 | GLU | -1 | -0.918 | -0.966 | 16.732 | -11.591 | -11.591 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 239 | ALA | 0 | -0.002 | 0.006 | 19.209 | 0.463 | 0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 240 | LEU | 0 | -0.039 | -0.031 | 16.156 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 241 | GLY | 0 | -0.033 | -0.001 | 20.062 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 242 | ALA | 0 | -0.032 | 0.001 | 16.216 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 243 | LYS | 1 | 0.873 | 0.920 | 16.028 | 12.658 | 12.658 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 244 | LYS | 1 | 0.834 | 0.923 | 11.090 | 15.943 | 15.943 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 245 | ARG | 1 | 0.812 | 0.882 | 8.102 | 17.533 | 17.533 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 246 | LEU | 0 | 0.007 | 0.010 | 9.211 | -0.444 | -0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 247 | PHE | 0 | 0.037 | 0.021 | 5.626 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 248 | ASP | -1 | -0.740 | -0.856 | 6.900 | -17.941 | -17.941 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 249 | TYR | 0 | -0.016 | -0.041 | 8.686 | 1.189 | 1.189 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 250 | VAL | 0 | -0.024 | -0.006 | 12.220 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 251 | VAL | 0 | 0.055 | 0.039 | 14.623 | 0.424 | 0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 252 | LYS | 1 | 0.842 | 0.897 | 18.156 | 9.891 | 9.891 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 290 | CYS | 0 | -0.024 | 0.021 | 15.207 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 254 | ASN | 0 | 0.007 | -0.019 | 20.668 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 255 | GLU | -1 | -0.765 | -0.860 | 22.120 | -9.961 | -9.961 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 256 | GLY | 0 | 0.037 | 0.039 | 19.142 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 257 | PRO | 0 | -0.014 | -0.018 | 19.763 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 258 | THR | 0 | -0.097 | -0.057 | 22.355 | 0.365 | 0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 259 | LEU | 0 | 0.006 | 0.019 | 17.991 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 260 | PRO | 0 | 0.010 | 0.017 | 21.467 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 261 | ASP | -1 | -0.839 | -0.930 | 20.197 | -13.253 | -13.253 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 262 | ILE | 0 | -0.015 | 0.006 | 15.074 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 263 | SER | 0 | -0.071 | -0.030 | 17.918 | -0.407 | -0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 264 | PHE | 0 | 0.032 | 0.014 | 12.838 | -0.439 | -0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 265 | HIS | 0 | 0.036 | 0.015 | 17.665 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 266 | LEU | 0 | 0.021 | 0.019 | 15.034 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 267 | GLY | 0 | 0.051 | 0.021 | 18.892 | 0.670 | 0.670 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 268 | GLY | 0 | -0.108 | -0.077 | 20.866 | 0.606 | 0.606 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 269 | LYS | 1 | 0.853 | 0.950 | 22.555 | 14.465 | 14.465 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 270 | GLU | -1 | -0.733 | -0.863 | 21.078 | -14.801 | -14.801 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 271 | TYR | 0 | -0.054 | -0.027 | 18.393 | 0.413 | 0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 272 | THR | 0 | 0.022 | 0.004 | 18.801 | -0.527 | -0.527 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 273 | LEU | 0 | -0.037 | 0.001 | 13.800 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 274 | THR | 0 | 0.012 | -0.015 | 18.093 | 0.664 | 0.664 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 275 | SER | 0 | 0.033 | 0.000 | 17.629 | -0.787 | -0.787 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 276 | ALA | 0 | -0.010 | -0.010 | 17.140 | -0.375 | -0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 277 | ASP | -1 | -0.718 | -0.829 | 15.761 | -16.215 | -16.215 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 278 | TYR | 0 | -0.039 | -0.048 | 12.657 | -1.539 | -1.539 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 279 | VAL | 0 | -0.002 | 0.003 | 12.513 | -0.434 | -0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 280 | PHE | 0 | 0.041 | 0.023 | 8.845 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 281 | GLN | 0 | -0.032 | -0.026 | 13.066 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 282 | GLU | -1 | -0.759 | -0.883 | 12.700 | -13.555 | -13.555 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 283 | SER | 0 | -0.029 | -0.041 | 16.155 | 0.541 | 0.541 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 284 | TYR | 0 | 0.080 | 0.035 | 19.710 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 285 | SER | 0 | -0.032 | -0.001 | 22.815 | 0.373 | 0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 286 | SER | 0 | 0.043 | 0.015 | 23.059 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 287 | LYS | 1 | 0.879 | 0.933 | 24.885 | 8.573 | 8.573 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 288 | LYS | 1 | 0.779 | 0.886 | 15.356 | 12.989 | 12.989 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 289 | LEU | 0 | -0.013 | -0.006 | 16.983 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 291 | THR | 0 | 0.000 | -0.004 | 8.761 | 0.453 | 0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 292 | LEU | 0 | 0.003 | 0.007 | 11.769 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 293 | ALA | 0 | 0.005 | 0.017 | 8.470 | -0.574 | -0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 294 | ILE | 0 | -0.022 | -0.024 | 7.985 | -1.742 | -1.742 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 295 | HIS | 0 | -0.027 | -0.026 | 2.604 | 4.232 | 3.719 | 6.244 | -1.163 | -4.569 | -0.011 |
292 | A | 296 | ALA | 0 | -0.019 | -0.008 | 6.133 | -1.669 | -1.669 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 297 | MET | 0 | 0.006 | -0.009 | 4.056 | -0.952 | -0.491 | 0.002 | -0.049 | -0.414 | 0.000 |
294 | A | 298 | ASP | -1 | -0.832 | -0.883 | 6.729 | -19.288 | -19.288 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 299 | ILE | 0 | -0.035 | -0.012 | 6.512 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 300 | PRO | 0 | 0.031 | 0.021 | 7.912 | 1.763 | 1.763 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 301 | PRO | 0 | 0.012 | 0.022 | 10.482 | -1.654 | -1.654 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 302 | PRO | 0 | 0.014 | 0.005 | 10.857 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 303 | THR | 0 | 0.007 | 0.003 | 7.391 | 1.646 | 1.646 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 304 | GLY | 0 | 0.013 | -0.001 | 10.473 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 305 | PRO | 0 | 0.012 | -0.012 | 12.095 | 1.019 | 1.019 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 306 | THR | 0 | -0.052 | -0.023 | 9.432 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 307 | TRP | 0 | 0.082 | 0.037 | 10.043 | -0.367 | -0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 308 | ALA | 0 | -0.033 | -0.014 | 5.601 | -1.376 | -1.376 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 309 | LEU | 0 | -0.017 | -0.018 | 7.650 | 1.734 | 1.734 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 310 | GLY | 0 | 0.062 | 0.032 | 6.236 | -1.344 | -1.344 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 311 | ALA | 0 | 0.021 | -0.004 | 6.925 | 4.431 | 4.431 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 312 | THR | 0 | -0.051 | -0.041 | 8.768 | 2.106 | 2.106 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 313 | PHE | 0 | -0.006 | -0.006 | 10.822 | 2.111 | 2.111 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 314 | ILE | 0 | -0.008 | -0.004 | 8.022 | 1.572 | 1.572 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 315 | ARG | 1 | 0.837 | 0.927 | 9.484 | 24.260 | 24.260 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 316 | LYS | 1 | 0.772 | 0.893 | 14.506 | 16.503 | 16.503 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 317 | PHE | 0 | -0.040 | -0.018 | 14.992 | 1.594 | 1.594 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 318 | TYR | 0 | 0.105 | 0.071 | 14.430 | -1.611 | -1.611 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 319 | THR | 0 | -0.028 | -0.027 | 12.027 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 320 | GLU | -1 | -0.780 | -0.841 | 14.565 | -15.927 | -15.927 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 321 | PHE | 0 | -0.004 | -0.009 | 9.569 | -0.429 | -0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 322 | ASP | -1 | -0.794 | -0.875 | 14.692 | -14.866 | -14.866 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 323 | ARG | 1 | 0.828 | 0.902 | 14.374 | 19.218 | 19.218 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 324 | ARG | 1 | 0.831 | 0.914 | 17.234 | 13.581 | 13.581 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 325 | ASN | 0 | -0.073 | -0.066 | 20.835 | 1.126 | 1.126 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 326 | ASN | 0 | -0.022 | -0.002 | 17.945 | -0.500 | -0.500 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 327 | ARG | 1 | 0.776 | 0.888 | 17.975 | 15.503 | 15.503 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 328 | ILE | 0 | 0.052 | 0.030 | 11.860 | -0.875 | -0.875 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 329 | GLY | 0 | 0.004 | -0.008 | 16.121 | 1.223 | 1.223 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 330 | PHE | 0 | 0.002 | -0.001 | 13.074 | -0.875 | -0.875 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 331 | ALA | 0 | 0.007 | 0.016 | 18.022 | 1.135 | 1.135 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 332 | LEU | 0 | -0.016 | -0.008 | 18.961 | -0.874 | -0.874 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 333 | ALA | 0 | 0.027 | -0.002 | 17.180 | 0.483 | 0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 334 | ARG | 0 | -0.009 | 0.007 | 19.214 | -2.637 | -2.637 | 0.000 | 0.000 | 0.000 | 0.000 |