
FMODB ID: K35K3
Calculation Name: 1ZCD-A-Xray372
Preferred Name: Na(+)/H(+) antiporter nhaA
Target Type: SINGLE PROTEIN
Ligand Name:
ligand 3-letter code:
PDB ID: 1ZCD
Chain ID: A
ChEMBL ID: CHEMBL5478
UniProt ID: P13738
Base Structure: X-ray
Registration Date: 2023-06-20
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 376 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5785295.026876 |
---|---|
FMO2-HF: Nuclear repulsion | 5647391.781393 |
FMO2-HF: Total energy | -137903.245483 |
FMO2-MP2: Total energy | -138309.999457 |
3D Structure
Ligand structure

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. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:9:SER)
Summations of interaction energy for
fragment #1(A:9:SER)
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. |
-1.847 | 1.765 | 0.058 | -1.646 | -2.023 | 0.006 |
Interaction energy analysis for fragmet #1(A:9:SER)
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]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | A | 11 | ASP | -1 | -0.926 | -0.953 | 3.262 | 1.623 | 4.967 | 0.060 | -1.619 | -1.786 | 0.006 |
4 | A | 12 | ALA | 0 | 0.003 | -0.011 | 4.603 | -0.877 | -0.685 | -0.001 | -0.017 | -0.173 | 0.000 |
5 | A | 13 | SER | 0 | -0.069 | -0.020 | 5.944 | -0.460 | -0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 14 | GLY | 0 | 0.048 | 0.017 | 7.412 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 15 | GLY | 0 | 0.073 | 0.016 | 9.655 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 16 | ILE | 0 | 0.018 | 0.004 | 10.286 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 17 | ILE | 0 | 0.006 | 0.021 | 11.867 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 18 | LEU | 0 | -0.010 | 0.017 | 13.704 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 19 | ILE | 0 | -0.005 | -0.007 | 14.722 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 20 | ILE | 0 | -0.013 | -0.006 | 15.606 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 21 | ALA | 0 | 0.007 | 0.020 | 18.231 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 22 | ALA | 0 | 0.039 | 0.010 | 19.895 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 23 | ILE | 0 | -0.008 | -0.003 | 20.361 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 24 | LEU | 0 | 0.007 | -0.016 | 22.127 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 25 | ALA | 0 | 0.009 | 0.031 | 24.068 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 26 | MET | 0 | 0.025 | 0.024 | 24.614 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 27 | ILE | 0 | -0.027 | 0.004 | 25.549 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 28 | MET | 0 | -0.007 | -0.013 | 28.082 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 29 | ALA | 0 | 0.054 | 0.033 | 29.948 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 30 | ASN | 0 | 0.022 | -0.030 | 30.918 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 31 | SER | 0 | -0.014 | 0.017 | 32.526 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 32 | GLY | 0 | 0.000 | 0.011 | 34.201 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 33 | ALA | 0 | -0.039 | -0.027 | 35.759 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 34 | THR | 0 | -0.045 | -0.054 | 32.285 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 35 | SER | 0 | -0.070 | -0.015 | 34.598 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 36 | GLY | 0 | 0.052 | 0.036 | 35.506 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 37 | TRP | 0 | 0.046 | 0.013 | 31.158 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 38 | TYR | 0 | -0.031 | -0.030 | 28.146 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 39 | HIS | 0 | -0.026 | -0.018 | 33.702 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 40 | ASP | -1 | -0.917 | -0.926 | 35.616 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 41 | PHE | 0 | 0.042 | -0.026 | 30.972 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 42 | LEU | 0 | -0.093 | -0.043 | 30.074 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 43 | GLU | -1 | -0.971 | -0.991 | 33.983 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 44 | THR | 0 | 0.028 | 0.053 | 37.196 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 45 | PRO | 0 | -0.053 | -0.043 | 38.577 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 46 | VAL | 0 | 0.018 | 0.012 | 36.449 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 47 | GLN | 0 | 0.031 | 0.012 | 39.248 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 48 | LEU | 0 | -0.048 | -0.008 | 35.490 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 49 | ARG | 1 | 0.975 | 0.972 | 39.812 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 50 | VAL | 0 | -0.037 | -0.010 | 38.509 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 51 | GLY | 0 | -0.003 | -0.012 | 41.819 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 52 | SER | 0 | 0.020 | -0.007 | 45.413 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 53 | LEU | 0 | -0.053 | 0.013 | 40.346 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 54 | GLU | -1 | -0.901 | -0.964 | 43.350 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 55 | ILE | 0 | -0.016 | -0.006 | 38.079 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 56 | ASN | 0 | 0.019 | -0.004 | 40.644 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 57 | LYS | 1 | 0.882 | 0.958 | 35.567 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 58 | ASN | 0 | 0.037 | 0.010 | 36.940 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 59 | MET | 0 | -0.006 | 0.033 | 31.869 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 60 | LEU | 0 | 0.015 | 0.010 | 29.815 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 61 | LEU | 0 | 0.021 | 0.009 | 31.042 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 62 | TRP | 0 | -0.022 | -0.004 | 31.778 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 63 | ILE | 0 | 0.012 | 0.003 | 26.931 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 64 | ASN | 0 | 0.018 | -0.012 | 27.022 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 65 | ASP | -1 | -0.856 | -0.932 | 27.345 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 66 | ALA | 0 | -0.043 | -0.027 | 27.265 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 67 | LEU | 0 | -0.043 | -0.023 | 22.448 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 68 | MET | 0 | 0.043 | 0.014 | 21.339 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 69 | ALA | 0 | 0.021 | 0.036 | 24.045 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 70 | VAL | 0 | -0.013 | -0.014 | 20.117 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 71 | PHE | 0 | -0.025 | -0.015 | 16.867 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 72 | PHE | 0 | 0.079 | -0.005 | 19.774 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 73 | LEU | 0 | -0.034 | 0.016 | 21.222 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 74 | LEU | 0 | -0.017 | -0.017 | 14.353 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 75 | VAL | 0 | 0.012 | 0.025 | 18.552 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 76 | GLY | 0 | 0.000 | -0.004 | 19.594 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 77 | LEU | 0 | -0.102 | -0.046 | 18.895 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 78 | GLU | -1 | -0.804 | -0.906 | 15.625 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 79 | VAL | 0 | 0.041 | 0.016 | 18.304 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 80 | LYS | 1 | 0.826 | 0.931 | 21.310 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 81 | ARG | 1 | 0.841 | 0.929 | 13.849 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 82 | GLU | -1 | -0.920 | -0.972 | 17.137 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 83 | LEU | 0 | 0.030 | 0.027 | 20.477 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 84 | MET | 0 | -0.075 | -0.039 | 23.829 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 85 | GLN | 0 | -0.143 | -0.085 | 20.034 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 86 | GLY | 0 | -0.013 | -0.011 | 19.046 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 87 | SER | 0 | 0.032 | -0.007 | 16.830 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 88 | LEU | 0 | -0.027 | 0.004 | 19.857 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 89 | ALA | 0 | 0.097 | 0.069 | 23.361 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 90 | SER | 0 | -0.062 | -0.041 | 25.750 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 91 | LEU | 0 | 0.025 | 0.000 | 27.295 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 92 | ARG | 1 | 0.898 | 0.933 | 27.317 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 93 | GLN | 0 | 0.049 | 0.036 | 21.888 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 94 | ALA | 0 | 0.030 | 0.032 | 23.737 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 95 | ALA | 0 | -0.013 | -0.027 | 25.670 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 96 | PHE | 0 | 0.029 | 0.050 | 22.324 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 97 | PRO | 0 | 0.071 | 0.013 | 21.415 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 98 | VAL | 0 | 0.058 | 0.033 | 23.542 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 99 | ILE | 0 | -0.034 | -0.020 | 26.650 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 100 | ALA | 0 | -0.080 | -0.033 | 23.924 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 101 | ALA | 0 | 0.055 | 0.002 | 23.876 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 102 | ILE | 0 | -0.079 | -0.009 | 25.663 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 103 | GLY | 0 | -0.011 | -0.030 | 28.426 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 104 | GLY | 0 | 0.044 | -0.072 | 25.800 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 105 | MET | 0 | 0.043 | 0.038 | 26.590 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 106 | ILE | 0 | -0.070 | -0.031 | 28.838 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 107 | VAL | 0 | -0.031 | -0.006 | 30.308 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 108 | PRO | 0 | 0.032 | 0.016 | 27.645 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 109 | ALA | 0 | 0.072 | 0.040 | 30.515 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 110 | LEU | 0 | -0.028 | -0.008 | 33.225 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 111 | LEU | 0 | -0.086 | -0.005 | 31.759 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 112 | TYR | 0 | -0.007 | 0.045 | 33.027 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 113 | LEU | 0 | 0.014 | -0.001 | 35.093 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 114 | ALA | 0 | -0.065 | -0.029 | 37.599 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 115 | PHE | 0 | -0.060 | -0.013 | 36.149 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 116 | ASN | 0 | -0.012 | 0.028 | 37.595 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 117 | TYR | 0 | -0.027 | 0.005 | 40.512 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 118 | ALA | 0 | -0.007 | -0.018 | 42.909 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 119 | ASP | -1 | -0.874 | -0.937 | 44.216 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 120 | PRO | 0 | 0.024 | 0.001 | 42.842 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 121 | ILE | 0 | -0.069 | -0.031 | 38.453 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 122 | THR | 0 | 0.040 | 0.039 | 38.351 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 123 | ARG | 1 | 0.873 | 0.924 | 38.557 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 124 | GLU | -1 | -0.769 | -0.898 | 34.527 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 125 | GLY | 0 | 0.012 | -0.037 | 33.789 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 126 | TRP | 0 | -0.104 | -0.063 | 33.173 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 127 | ALA | 0 | -0.011 | -0.006 | 30.203 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 128 | ILE | 0 | 0.062 | 0.016 | 28.636 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 129 | PRO | 0 | -0.099 | -0.022 | 27.244 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 130 | ALA | 0 | 0.012 | 0.012 | 26.951 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 131 | ALA | 0 | 0.027 | 0.010 | 23.652 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 132 | THR | 0 | -0.044 | -0.009 | 19.348 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 133 | ASP | -1 | -0.711 | -0.836 | 16.677 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 134 | ILE | 0 | 0.005 | -0.014 | 14.621 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 135 | ALA | 0 | -0.024 | -0.004 | 12.789 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 136 | PHE | 0 | -0.018 | -0.011 | 11.692 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 137 | ALA | 0 | -0.028 | -0.014 | 12.486 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 138 | LEU | 0 | 0.010 | -0.012 | 9.377 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 139 | GLY | 0 | 0.022 | 0.016 | 8.130 | 0.367 | 0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 140 | VAL | 0 | 0.001 | -0.009 | 8.181 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 141 | LEU | 0 | -0.012 | -0.008 | 9.590 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 142 | ALA | 0 | -0.037 | -0.026 | 4.078 | 0.084 | 0.160 | -0.001 | -0.010 | -0.064 | 0.000 |
135 | A | 143 | LEU | 0 | -0.037 | -0.001 | 5.209 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 144 | LEU | 0 | -0.050 | -0.014 | 7.314 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 145 | GLY | 0 | -0.007 | -0.002 | 7.576 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 146 | SER | 0 | 0.010 | 0.001 | 5.906 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 147 | ARG | 1 | 0.960 | 0.989 | 7.800 | -0.460 | -0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 148 | VAL | 0 | 0.011 | -0.008 | 11.489 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 149 | PRO | 0 | -0.009 | -0.017 | 9.018 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 150 | LEU | 0 | -0.019 | -0.014 | 7.559 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 151 | ALA | 0 | 0.038 | 0.034 | 10.827 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 152 | LEU | 0 | 0.009 | 0.019 | 13.092 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 153 | LYS | 1 | 1.003 | 0.987 | 5.621 | -2.661 | -2.661 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 154 | ILE | 0 | -0.047 | -0.002 | 11.990 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 155 | PHE | 0 | 0.051 | 0.028 | 13.788 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 156 | LEU | 0 | 0.033 | 0.013 | 13.384 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 157 | MET | 0 | -0.032 | -0.026 | 12.405 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 158 | ALA | 0 | 0.036 | 0.020 | 16.000 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 159 | LEU | 0 | -0.035 | -0.013 | 19.331 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 160 | ALA | 0 | 0.059 | 0.028 | 17.619 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 161 | ILE | 0 | -0.009 | 0.024 | 17.531 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 162 | ILE | 0 | -0.005 | -0.005 | 20.900 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 163 | ASP | -1 | -0.822 | -0.941 | 23.145 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 164 | ASP | -1 | -0.844 | -0.929 | 20.870 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 165 | LEU | 0 | -0.086 | -0.060 | 23.404 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 166 | GLY | 0 | 0.043 | 0.039 | 25.433 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 167 | ALA | 0 | 0.044 | 0.016 | 27.674 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 168 | ILE | 0 | -0.014 | -0.006 | 26.495 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 169 | ILE | 0 | -0.014 | -0.006 | 29.309 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 170 | ILE | 0 | -0.018 | 0.000 | 31.084 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 171 | ILE | 0 | 0.004 | -0.026 | 31.342 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 172 | ALA | 0 | -0.030 | -0.012 | 33.510 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 173 | LEU | 0 | -0.085 | -0.041 | 35.328 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 174 | PHE | 0 | -0.027 | -0.008 | 37.291 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 175 | TYR | 0 | -0.015 | 0.005 | 38.326 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 176 | THR | 0 | -0.010 | 0.010 | 40.031 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 177 | ASN | 0 | 0.003 | -0.041 | 40.298 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 178 | ASP | -1 | -0.880 | -0.896 | 41.191 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 179 | LEU | 0 | -0.041 | -0.032 | 42.661 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 180 | SER | 0 | -0.006 | -0.017 | 43.384 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 181 | MET | 0 | 0.022 | 0.010 | 44.585 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 182 | ALA | 0 | 0.033 | 0.005 | 45.684 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 183 | SER | 0 | 0.004 | 0.018 | 40.803 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 184 | LEU | 0 | 0.012 | 0.010 | 40.536 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 185 | GLY | 0 | 0.029 | 0.021 | 41.841 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 186 | VAL | 0 | -0.013 | -0.008 | 39.397 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 187 | ALA | 0 | 0.010 | -0.012 | 37.566 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 188 | ALA | 0 | 0.037 | 0.004 | 37.766 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 189 | VAL | 0 | 0.059 | 0.025 | 39.771 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 190 | ALA | 0 | -0.030 | -0.006 | 36.013 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 191 | ILE | 0 | -0.003 | -0.001 | 34.236 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 192 | ALA | 0 | -0.009 | 0.008 | 35.974 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 193 | VAL | 0 | -0.017 | -0.013 | 35.526 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 194 | LEU | 0 | -0.028 | -0.016 | 31.129 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 195 | ALA | 0 | 0.043 | 0.025 | 33.350 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 196 | VAL | 0 | 0.046 | 0.027 | 35.442 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 197 | LEU | 0 | -0.043 | -0.015 | 32.715 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 198 | ASN | 0 | -0.036 | -0.032 | 30.168 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 199 | LEU | 0 | -0.008 | 0.006 | 32.979 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 200 | CYS | 0 | -0.118 | -0.065 | 36.008 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 201 | GLY | 0 | 0.013 | 0.013 | 33.026 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 202 | ALA | 0 | -0.006 | 0.027 | 32.387 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 203 | ARG | 1 | 1.005 | 0.976 | 27.321 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 204 | ARG | 1 | 0.949 | 0.982 | 27.144 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 205 | THR | 0 | 0.029 | -0.034 | 23.389 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 206 | GLY | 0 | -0.092 | -0.015 | 26.493 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 207 | VAL | 0 | 0.063 | 0.017 | 28.043 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 208 | TYR | 0 | 0.011 | -0.005 | 27.681 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 209 | ILE | 0 | 0.060 | 0.044 | 24.107 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 210 | LEU | 0 | 0.017 | 0.005 | 28.058 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 211 | VAL | 0 | 0.003 | 0.003 | 31.380 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 212 | GLY | 0 | 0.052 | 0.031 | 29.776 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 213 | VAL | 0 | 0.026 | 0.038 | 30.323 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 214 | VAL | 0 | 0.008 | 0.008 | 31.500 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 215 | LEU | 0 | -0.004 | -0.012 | 31.843 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 216 | TRP | 0 | -0.097 | -0.053 | 29.526 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 217 | THR | 0 | 0.001 | -0.028 | 32.783 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 218 | ALA | 0 | -0.062 | -0.013 | 35.557 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 219 | VAL | 0 | -0.056 | -0.022 | 33.986 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 220 | LEU | 0 | 0.010 | 0.017 | 33.517 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 221 | LYS | 1 | 0.930 | 0.958 | 36.247 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 222 | SER | 0 | 0.018 | 0.007 | 36.454 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 223 | GLY | 0 | 0.117 | 0.064 | 32.903 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 224 | VAL | 0 | 0.029 | 0.011 | 31.032 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 225 | HIS | 0 | 0.033 | 0.012 | 31.316 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 226 | ALA | 0 | 0.063 | 0.021 | 31.110 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 227 | THR | 0 | -0.069 | -0.040 | 26.149 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 228 | LEU | 0 | 0.038 | 0.008 | 27.289 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 229 | ALA | 0 | -0.005 | 0.017 | 28.843 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 230 | GLY | 0 | 0.032 | 0.023 | 25.519 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 231 | VAL | 0 | 0.016 | 0.004 | 24.285 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 232 | ILE | 0 | 0.013 | -0.001 | 25.769 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 233 | VAL | 0 | -0.026 | -0.012 | 26.177 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 234 | GLY | 0 | -0.037 | -0.028 | 23.299 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 235 | PHE | 0 | 0.042 | 0.023 | 23.799 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 236 | PHE | 0 | -0.027 | -0.019 | 26.419 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 237 | ILE | 0 | -0.062 | -0.023 | 23.691 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 238 | PRO | 0 | -0.034 | -0.017 | 25.060 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 239 | LEU | 0 | 0.084 | 0.033 | 21.100 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 240 | LYS | 1 | 1.010 | 1.016 | 23.703 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 241 | GLU | -1 | -0.937 | -0.959 | 21.393 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 242 | LYS | 1 | 0.978 | 0.991 | 24.947 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 243 | HIS | 0 | -0.031 | -0.020 | 26.181 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 244 | GLY | 0 | 0.055 | 0.048 | 26.223 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 245 | ARG | 1 | 0.928 | 0.958 | 17.505 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 246 | SER | 0 | -0.010 | -0.042 | 20.579 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 247 | PRO | 0 | -0.044 | -0.015 | 21.029 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 248 | ALA | 0 | 0.080 | 0.042 | 21.064 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 249 | LYS | 1 | 1.010 | 1.007 | 16.277 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 250 | ARG | 1 | 0.924 | 0.974 | 16.231 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 251 | LEU | 0 | -0.021 | -0.007 | 16.565 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 252 | GLU | -1 | -0.844 | -0.940 | 14.428 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 253 | HIS | 0 | 0.006 | -0.001 | 9.295 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 254 | VAL | 0 | -0.079 | -0.047 | 12.621 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 255 | LEU | 0 | -0.006 | -0.006 | 14.904 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 256 | HIS | 0 | 0.044 | 0.034 | 8.769 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 257 | PRO | 0 | 0.037 | 0.027 | 10.379 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 258 | TRP | 0 | 0.019 | -0.002 | 11.453 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 259 | VAL | 0 | 0.002 | -0.001 | 13.740 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 260 | ALA | 0 | 0.069 | 0.023 | 11.018 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 261 | TYR | 0 | -0.066 | -0.031 | 7.728 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 262 | LEU | 0 | 0.001 | 0.004 | 13.783 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 263 | ILE | 0 | -0.017 | -0.001 | 17.427 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 264 | LEU | 0 | 0.013 | 0.021 | 15.987 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 265 | PRO | 0 | 0.011 | -0.008 | 15.336 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 266 | LEU | 0 | 0.012 | 0.006 | 18.257 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 267 | PHE | 0 | -0.017 | -0.024 | 21.176 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 268 | ALA | 0 | -0.004 | -0.005 | 20.262 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 269 | PHE | 0 | -0.050 | -0.022 | 22.218 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 270 | ALA | 0 | 0.015 | 0.011 | 24.007 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 271 | ASN | 0 | 0.011 | 0.013 | 25.707 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 272 | ALA | 0 | -0.007 | -0.010 | 23.459 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 273 | GLY | 0 | 0.005 | 0.019 | 25.557 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 274 | VAL | 0 | -0.074 | -0.043 | 27.726 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 275 | SER | 0 | 0.027 | 0.011 | 30.174 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 276 | LEU | 0 | -0.063 | -0.031 | 30.188 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 277 | GLN | 0 | 0.035 | 0.010 | 33.896 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 278 | GLY | 0 | 0.022 | 0.040 | 36.485 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 279 | VAL | 0 | -0.055 | -0.050 | 38.963 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 280 | THR | 0 | 0.032 | 0.008 | 35.882 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 281 | LEU | 0 | -0.061 | -0.034 | 34.633 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 282 | ASP | -1 | -0.866 | -0.931 | 36.742 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 283 | GLY | 0 | 0.059 | 0.015 | 35.346 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 284 | LEU | 0 | -0.008 | 0.001 | 36.404 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 285 | THR | 0 | -0.009 | 0.012 | 38.335 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 286 | SER | 0 | 0.004 | -0.013 | 33.519 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 287 | ILE | 0 | -0.089 | -0.046 | 33.123 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 288 | LEU | 0 | -0.016 | 0.000 | 35.704 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 289 | PRO | 0 | -0.047 | -0.018 | 37.466 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 290 | LEU | 0 | 0.102 | 0.060 | 38.174 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 291 | GLY | 0 | 0.179 | 0.004 | 36.850 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 292 | ILE | 0 | -0.071 | -0.026 | 34.524 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 293 | ILE | 0 | -0.066 | -0.014 | 32.905 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 294 | ALA | 0 | 0.076 | 0.032 | 32.678 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 295 | GLY | 0 | 0.018 | 0.000 | 33.014 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 296 | LEU | 0 | -0.031 | 0.004 | 29.537 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 297 | LEU | 0 | -0.108 | -0.027 | 28.404 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 298 | ILE | 0 | 0.011 | -0.029 | 28.887 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 299 | GLY | 0 | -0.018 | -0.016 | 29.562 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 300 | LYS | 1 | 0.839 | 0.953 | 22.348 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 301 | PRO | 0 | -0.018 | 0.030 | 24.866 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 302 | LEU | 0 | -0.046 | -0.040 | 25.925 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 303 | GLY | 0 | 0.059 | 0.040 | 26.921 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 304 | ILE | 0 | -0.019 | 0.011 | 23.072 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 305 | SER | 0 | -0.063 | -0.040 | 25.551 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 306 | LEU | 0 | 0.004 | 0.104 | 26.484 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 307 | PHE | 0 | 0.154 | 0.101 | 23.122 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 308 | CYS | 0 | -0.074 | -0.010 | 25.667 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 309 | TRP | 0 | -0.054 | -0.051 | 28.082 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 310 | LEU | 0 | -0.042 | -0.015 | 29.112 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 311 | ALA | 0 | 0.010 | 0.002 | 25.307 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 312 | LEU | 0 | 0.020 | -0.003 | 27.258 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 313 | ARG | 1 | 0.885 | 0.980 | 29.334 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 314 | LEU | 0 | -0.005 | -0.017 | 27.808 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 315 | LYS | 1 | 0.905 | 0.964 | 30.724 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 316 | LEU | 0 | -0.008 | -0.025 | 33.189 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 317 | ALA | 0 | 0.008 | 0.006 | 33.026 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 318 | HIS | 0 | 0.005 | 0.003 | 28.893 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 319 | LEU | 0 | 0.006 | 0.004 | 26.147 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 320 | PRO | 0 | 0.000 | -0.003 | 23.275 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 321 | GLU | -1 | -0.906 | -0.947 | 20.338 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 322 | GLY | 0 | -0.010 | -0.007 | 19.471 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 323 | THR | 0 | -0.026 | -0.001 | 18.228 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 324 | THR | 0 | 0.031 | 0.007 | 16.977 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 325 | TYR | 0 | 0.032 | 0.014 | 19.995 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 326 | GLN | 0 | 0.024 | 0.005 | 22.620 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 327 | GLN | 0 | -0.044 | -0.018 | 16.381 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 328 | ILE | 0 | 0.054 | 0.019 | 18.493 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 329 | MET | 0 | 0.007 | -0.008 | 20.313 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 330 | VAL | 0 | -0.011 | -0.001 | 17.121 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 331 | VAL | 0 | 0.022 | 0.006 | 16.141 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 332 | GLY | 0 | -0.006 | -0.032 | 17.891 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 333 | ILE | 0 | 0.039 | 0.009 | 19.621 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 334 | LEU | 0 | 0.024 | 0.015 | 13.846 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 335 | CYS | 0 | -0.103 | -0.028 | 17.804 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 336 | GLY | 0 | 0.128 | 0.059 | 19.800 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 337 | ILE | 0 | -0.091 | -0.050 | 15.478 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 338 | GLY | 0 | 0.063 | 0.025 | 19.191 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 339 | PHE | 0 | -0.064 | -0.034 | 17.616 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 340 | THR | 0 | 0.006 | -0.033 | 19.111 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 341 | MET | 0 | 0.041 | 0.021 | 19.859 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 342 | SER | 0 | -0.013 | 0.003 | 22.398 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 343 | ILE | 0 | 0.004 | -0.022 | 23.637 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 344 | PHE | 0 | -0.018 | -0.002 | 24.978 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 345 | ILE | 0 | 0.015 | 0.012 | 26.301 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 346 | ALA | 0 | -0.037 | -0.009 | 28.575 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 347 | SER | 0 | -0.096 | -0.064 | 29.754 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 348 | LEU | 0 | -0.044 | -0.024 | 29.197 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 349 | ALA | 0 | -0.037 | -0.003 | 32.714 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 350 | PHE | 0 | 0.010 | -0.004 | 34.258 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 351 | GLY | 0 | 0.052 | 0.026 | 35.070 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 352 | SER | 0 | -0.026 | -0.013 | 35.716 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 353 | VAL | 0 | -0.047 | -0.030 | 38.789 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 354 | ASP | -1 | -0.872 | -0.920 | 39.415 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 355 | PRO | 0 | -0.002 | 0.003 | 37.629 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 356 | GLH | 0 | -0.009 | -0.031 | 38.684 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 357 | LEU | 0 | -0.002 | 0.009 | 37.322 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | A | 358 | ILE | 0 | 0.056 | 0.023 | 32.392 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 359 | ASN | 0 | 0.004 | -0.006 | 32.625 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | A | 360 | TRP | 0 | 0.027 | 0.011 | 32.881 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 361 | ALA | 0 | 0.084 | 0.033 | 31.396 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 362 | LYS | 1 | 0.878 | 0.943 | 27.592 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 363 | LEU | 0 | 0.069 | 0.039 | 27.796 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | A | 364 | GLY | 0 | 0.083 | 0.047 | 28.362 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | A | 365 | ILE | 0 | -0.058 | -0.035 | 25.794 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | A | 366 | LEU | 0 | -0.011 | -0.013 | 22.978 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | A | 367 | VAL | 0 | 0.023 | -0.007 | 24.135 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | A | 368 | GLY | 0 | -0.012 | 0.002 | 24.926 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | A | 369 | SER | 0 | -0.042 | -0.040 | 20.507 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | A | 370 | ILE | 0 | 0.070 | 0.024 | 20.156 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | A | 371 | SER | 0 | 0.009 | 0.006 | 21.152 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | A | 372 | SER | 0 | -0.067 | -0.039 | 21.348 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | A | 373 | ALA | 0 | -0.033 | -0.009 | 17.038 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | A | 374 | VAL | 0 | 0.027 | 0.000 | 16.751 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | A | 375 | ILE | 0 | -0.026 | -0.014 | 18.831 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | A | 376 | GLY | 0 | 0.114 | 0.023 | 19.156 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | A | 377 | TYR | 0 | -0.097 | -0.012 | 12.132 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | A | 378 | SER | 0 | -0.011 | -0.008 | 16.024 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | A | 379 | TRP | 0 | 0.054 | 0.005 | 18.166 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | A | 380 | LEU | 0 | -0.047 | -0.029 | 13.587 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
373 | A | 381 | ARG | 1 | 1.000 | 1.011 | 14.208 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
374 | A | 382 | VAL | 0 | -0.001 | -0.008 | 15.866 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
375 | A | 383 | ARG | 1 | 0.882 | 0.956 | 17.226 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
376 | A | 384 | LEU | 0 | 0.006 | 0.017 | 14.279 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |