![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 5J77Z
Calculation Name: 3EQ2-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3EQ2
Chain ID: A
UniProt ID: Q9I045
Base Structure: X-ray
Registration Date: 2023-09-24
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptHSide |
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 | 387 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5128960.880915 |
---|---|
FMO2-HF: Nuclear repulsion | 4980476.999763 |
FMO2-HF: Total energy | -148483.881152 |
FMO2-MP2: Total energy | -148920.661392 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F038506/ligand_interaction/ligand_F038506.png)
Ligand Interaction
![ligand interaction](./Kdata/F038506/ligand_interaction/ligand_interaction_F038506.png)
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:4:VAL)
Summations of interaction energy for
fragment #1(A:4:VAL)
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. |
0.975 | 4.008 | 0.05 | -1.439 | -1.644 | 0.004 |
Interaction energy analysis for fragmet #1(A:4:VAL)
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 | 6 | ALA | 0 | -0.006 | 0.014 | 3.806 | -0.896 | 1.235 | -0.037 | -1.086 | -1.008 | 0.001 |
4 | A | 7 | THR | 0 | -0.001 | 0.004 | 6.929 | 0.511 | 0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 8 | LEU | 0 | -0.059 | -0.046 | 7.969 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 9 | LEU | 0 | 0.000 | 0.008 | 11.369 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 10 | ILE | 0 | -0.023 | 0.009 | 14.525 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 11 | ILE | 0 | 0.010 | -0.015 | 17.147 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 12 | ASP | -1 | -0.827 | -0.930 | 20.726 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 13 | ASP | -1 | -0.840 | -0.904 | 23.224 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 14 | ASP | -1 | -0.828 | -0.895 | 25.632 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 15 | GLU | -1 | -0.859 | -0.929 | 23.420 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 16 | VAL | 0 | -0.012 | -0.007 | 23.074 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 17 | VAL | 0 | -0.001 | -0.010 | 22.665 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 18 | ARG | 1 | 0.789 | 0.877 | 19.031 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 19 | GLU | -1 | -0.855 | -0.920 | 18.584 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 20 | SER | 0 | -0.078 | -0.031 | 18.291 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 21 | LEU | 0 | 0.017 | -0.011 | 17.453 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 22 | ALA | 0 | 0.007 | 0.011 | 14.372 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 23 | ALA | 0 | 0.020 | 0.014 | 12.949 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 24 | TYR | 0 | 0.006 | -0.003 | 12.836 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 25 | LEU | 0 | -0.005 | -0.003 | 11.615 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 26 | GLU | -1 | -0.849 | -0.932 | 7.919 | 1.594 | 1.594 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 27 | ASP | -1 | -0.959 | -0.969 | 8.002 | 1.131 | 1.131 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 28 | SER | 0 | -0.090 | -0.048 | 8.738 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 29 | ASN | 0 | -0.115 | -0.067 | 3.325 | -0.601 | 0.310 | 0.088 | -0.336 | -0.662 | 0.003 |
27 | A | 30 | PHE | 0 | -0.038 | -0.014 | 4.723 | 0.811 | 0.802 | -0.001 | -0.017 | 0.026 | 0.000 |
28 | A | 31 | LYS | 1 | 0.883 | 0.946 | 5.659 | -1.681 | -1.681 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 32 | VAL | 0 | 0.018 | 0.034 | 7.245 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 33 | LEU | 0 | -0.008 | 0.003 | 11.034 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 34 | GLN | 0 | 0.018 | 0.003 | 13.566 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 35 | ALA | 0 | -0.031 | -0.011 | 16.932 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 36 | LEU | 0 | -0.025 | -0.003 | 20.188 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 37 | ASN | 0 | -0.001 | -0.007 | 23.308 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 38 | GLY | 0 | 0.008 | -0.011 | 24.312 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 39 | LEU | 0 | 0.043 | 0.033 | 24.767 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 40 | GLN | 0 | 0.009 | -0.004 | 21.355 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 41 | GLY | 0 | 0.043 | 0.013 | 20.276 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 42 | LEU | 0 | -0.008 | -0.004 | 20.371 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 43 | GLN | 0 | -0.079 | -0.041 | 22.225 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 44 | ILE | 0 | -0.003 | -0.006 | 16.366 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 45 | PHE | 0 | 0.009 | 0.012 | 17.362 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 46 | GLU | -1 | -0.886 | -0.935 | 18.623 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 47 | SER | 0 | -0.078 | -0.056 | 17.469 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 48 | GLU | -1 | -0.908 | -0.932 | 13.086 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 49 | GLN | 0 | -0.039 | -0.027 | 14.517 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 50 | PRO | 0 | -0.037 | -0.021 | 11.865 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 51 | ASP | -1 | -0.839 | -0.918 | 8.801 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 52 | LEU | 0 | -0.088 | -0.052 | 12.319 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 53 | VAL | 0 | 0.014 | 0.006 | 14.374 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 54 | ILE | 0 | -0.023 | -0.018 | 15.283 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 55 | CYS | 0 | 0.017 | 0.016 | 18.627 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 56 | ASP | -1 | -0.719 | -0.829 | 21.883 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 57 | LEU | 0 | -0.066 | 0.000 | 25.192 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 58 | ARG | 1 | 0.829 | 0.883 | 27.892 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 59 | MET | 0 | 0.019 | 0.036 | 30.371 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 60 | PRO | 0 | -0.034 | -0.047 | 33.100 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 61 | GLN | 0 | -0.032 | -0.034 | 29.105 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 62 | ILE | 0 | -0.040 | -0.016 | 25.450 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 63 | ASP | -1 | -0.828 | -0.908 | 27.642 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 64 | GLY | 0 | 0.010 | -0.003 | 27.890 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 65 | LEU | 0 | 0.000 | -0.023 | 27.986 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 66 | GLU | -1 | -0.925 | -0.970 | 29.784 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 67 | LEU | 0 | 0.031 | 0.019 | 22.417 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 68 | ILE | 0 | -0.013 | -0.006 | 25.261 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 69 | ARG | 1 | 0.933 | 0.974 | 26.313 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 70 | ARG | 1 | 0.897 | 0.954 | 26.912 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 71 | ILE | 0 | 0.006 | 0.006 | 21.272 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 72 | ARG | 1 | 0.773 | 0.875 | 21.348 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 73 | GLN | 0 | -0.072 | -0.036 | 26.206 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 74 | THR | 0 | -0.083 | -0.025 | 23.371 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 75 | ALA | 0 | -0.036 | -0.026 | 24.762 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 76 | SER | 0 | -0.011 | 0.011 | 20.027 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 77 | GLU | -1 | -0.872 | -0.922 | 20.632 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 78 | THR | 0 | 0.036 | 0.017 | 16.134 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 79 | PRO | 0 | -0.006 | 0.000 | 16.159 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 80 | ILE | 0 | 0.054 | 0.022 | 18.149 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 81 | ILE | 0 | -0.026 | 0.009 | 17.845 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 82 | VAL | 0 | 0.004 | -0.004 | 21.044 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 83 | LEU | 0 | 0.016 | 0.002 | 21.260 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 84 | SER | 0 | -0.044 | -0.037 | 25.138 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 85 | GLY | 0 | 0.023 | 0.009 | 28.444 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 86 | ALA | 0 | -0.048 | -0.036 | 29.809 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 87 | GLY | 0 | -0.006 | -0.001 | 31.608 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 88 | VAL | 0 | 0.000 | -0.006 | 32.397 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 89 | MET | 0 | 0.029 | 0.000 | 33.276 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 90 | SER | 0 | -0.043 | -0.028 | 35.056 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 91 | ASP | -1 | -0.845 | -0.916 | 31.949 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 92 | ALA | 0 | -0.024 | -0.007 | 30.090 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 93 | VAL | 0 | -0.035 | -0.031 | 30.680 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 94 | GLU | -1 | -0.831 | -0.896 | 32.829 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 95 | ALA | 0 | 0.013 | 0.018 | 27.372 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 96 | LEU | 0 | 0.031 | 0.003 | 27.504 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 97 | ARG | 1 | 0.789 | 0.895 | 29.268 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 98 | LEU | 0 | -0.076 | -0.044 | 29.355 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 99 | GLY | 0 | 0.034 | 0.025 | 26.897 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 100 | ALA | 0 | -0.033 | -0.002 | 24.199 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 101 | ALA | 0 | -0.096 | -0.051 | 21.130 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 102 | ASP | -1 | -0.893 | -0.959 | 23.133 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 103 | TYR | 0 | -0.036 | -0.019 | 24.117 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 104 | LEU | 0 | -0.004 | 0.003 | 21.387 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 105 | ILE | 0 | -0.023 | -0.011 | 25.866 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 106 | LYS | 1 | 0.814 | 0.913 | 25.212 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 107 | PRO | 0 | -0.034 | -0.021 | 27.811 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 108 | LEU | 0 | -0.004 | -0.020 | 21.972 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 109 | GLU | -1 | -0.901 | -0.955 | 25.145 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 110 | ASP | -1 | -0.913 | -0.958 | 22.196 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 111 | LEU | 0 | 0.036 | 0.010 | 18.572 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 112 | ALA | 0 | 0.003 | 0.001 | 17.975 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 113 | VAL | 0 | -0.030 | -0.018 | 18.813 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 114 | LEU | 0 | 0.017 | 0.017 | 17.292 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 115 | GLU | -1 | -0.706 | -0.825 | 12.869 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 116 | HIS | 0 | 0.016 | 0.018 | 15.969 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 117 | SER | 0 | -0.027 | -0.026 | 18.130 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 118 | VAL | 0 | 0.056 | 0.022 | 13.379 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 119 | ARG | 1 | 0.872 | 0.912 | 10.172 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 120 | ARG | 1 | 0.889 | 0.951 | 15.116 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 121 | ALA | 0 | -0.025 | -0.011 | 17.193 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 122 | LEU | 0 | 0.051 | 0.026 | 10.847 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 123 | ASP | -1 | -0.890 | -0.937 | 14.235 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 124 | ARG | 1 | 0.860 | 0.910 | 15.681 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 125 | ALA | 0 | 0.000 | 0.011 | 15.224 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 126 | TYR | 0 | -0.018 | -0.046 | 11.418 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 127 | LEU | 0 | -0.010 | 0.005 | 14.472 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 128 | ARG | 1 | 0.903 | 0.937 | 17.780 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 129 | VAL | 0 | 0.017 | 0.018 | 14.400 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 130 | GLU | -1 | -0.788 | -0.877 | 13.404 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 131 | ASN | 0 | -0.047 | -0.020 | 17.229 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 132 | GLN | 0 | -0.001 | 0.005 | 20.482 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 133 | ARG | 1 | 0.935 | 0.968 | 13.854 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 134 | TYR | 0 | 0.020 | 0.007 | 17.770 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 135 | ARG | 1 | 0.863 | 0.926 | 22.315 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 136 | ASP | -1 | -0.893 | -0.939 | 22.482 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 137 | LYN | 0 | 0.040 | 0.021 | 19.139 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 138 | LEU | 0 | -0.011 | 0.001 | 23.669 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 139 | GLU | -1 | -0.878 | -0.925 | 26.484 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 140 | ALA | 0 | 0.001 | -0.004 | 25.716 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 141 | ALA | 0 | 0.037 | 0.032 | 26.761 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 142 | ASN | 0 | 0.034 | -0.003 | 28.550 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 143 | ARG | 1 | 0.762 | 0.869 | 30.480 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 144 | GLU | -1 | -0.921 | -0.954 | 28.558 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 145 | LEU | 0 | -0.040 | -0.001 | 32.329 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 146 | GLN | 0 | 0.000 | -0.017 | 34.011 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 147 | ALA | 0 | -0.006 | 0.000 | 35.560 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 148 | SER | 0 | -0.029 | -0.027 | 35.876 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 149 | LEU | 0 | 0.002 | 0.000 | 37.693 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 150 | ASN | 0 | 0.003 | -0.006 | 39.965 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 151 | LEU | 0 | -0.013 | 0.011 | 38.973 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 152 | LEU | 0 | 0.024 | 0.008 | 40.016 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 153 | GLN | 0 | 0.009 | 0.016 | 43.338 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 154 | GLU | -1 | -0.889 | -0.938 | 45.565 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 155 | ASP | -1 | -0.902 | -0.961 | 45.350 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 156 | GLN | 0 | -0.030 | -0.025 | 45.897 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 157 | ASN | 0 | -0.030 | -0.025 | 49.240 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 158 | ALA | 0 | -0.029 | -0.010 | 50.179 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 159 | GLY | 0 | 0.016 | -0.007 | 51.096 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 160 | ARG | 1 | 0.905 | 0.966 | 52.559 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 161 | GLN | 0 | -0.020 | 0.003 | 55.179 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 162 | VAL | 0 | -0.005 | -0.012 | 54.776 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 163 | GLN | 0 | 0.017 | 0.005 | 56.379 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 164 | MET | 0 | 0.003 | -0.001 | 58.318 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 165 | ASN | 0 | -0.068 | -0.045 | 60.473 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 166 | MET | 0 | -0.062 | 0.006 | 58.261 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 167 | LEU | 0 | 0.002 | 0.020 | 62.922 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 168 | PRO | 0 | -0.017 | 0.023 | 65.401 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 169 | VAL | 0 | -0.034 | -0.018 | 69.176 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 170 | THR | 0 | -0.038 | 0.013 | 70.952 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 171 | PRO | 0 | 0.001 | -0.003 | 72.814 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 172 | TRP | 0 | -0.006 | -0.013 | 74.746 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 173 | SER | 0 | 0.023 | -0.005 | 76.441 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 174 | ILE | 0 | -0.040 | -0.009 | 79.462 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 175 | GLU | -1 | -0.830 | -0.884 | 81.464 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 176 | GLY | 0 | 0.005 | 0.004 | 84.639 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 177 | LEU | 0 | -0.022 | 0.001 | 80.254 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 178 | GLU | -1 | -0.925 | -0.981 | 77.376 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 179 | PHE | 0 | 0.019 | 0.016 | 73.807 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 180 | SER | 0 | 0.008 | 0.001 | 73.028 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 181 | HIS | 0 | 0.065 | 0.052 | 66.779 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 182 | ARG | 1 | 0.870 | 0.933 | 66.876 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 183 | ILE | 0 | 0.026 | 0.012 | 60.799 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 184 | ILE | 0 | -0.063 | -0.053 | 61.273 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 185 | PRO | 0 | -0.005 | 0.018 | 58.075 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 186 | SER | 0 | -0.052 | -0.048 | 54.750 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 187 | LEU | 0 | 0.081 | 0.089 | 50.315 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 188 | TYR | 0 | -0.066 | -0.049 | 45.458 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 189 | LEU | 0 | -0.085 | -0.012 | 50.012 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 190 | SER | 0 | 0.009 | 0.021 | 52.168 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 191 | GLY | 0 | 0.014 | 0.010 | 54.812 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 192 | ASP | -1 | -0.861 | -0.922 | 55.332 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 193 | PHE | 0 | -0.005 | -0.017 | 58.986 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 194 | VAL | 0 | 0.000 | -0.006 | 61.583 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 195 | ASP | -1 | -0.805 | -0.919 | 65.359 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 196 | TYR | 0 | -0.007 | -0.041 | 67.481 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 197 | PHE | 0 | -0.040 | 0.005 | 67.572 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 198 | ARG | 1 | 0.819 | 0.881 | 72.596 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 199 | VAL | 0 | -0.010 | -0.014 | 74.330 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 200 | ASP | -1 | -0.832 | -0.916 | 76.940 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 201 | GLU | -1 | -0.868 | -0.899 | 79.582 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 202 | ARG | 1 | 0.763 | 0.830 | 81.420 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 203 | ARG | 1 | 0.788 | 0.880 | 78.680 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 204 | VAL | 0 | 0.028 | 0.015 | 76.024 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 205 | ALA | 0 | -0.004 | 0.009 | 72.407 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 206 | PHE | 0 | -0.007 | -0.007 | 71.071 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 207 | TYR | 0 | -0.005 | -0.013 | 63.552 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 208 | LEU | 0 | 0.001 | -0.010 | 63.842 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 209 | ALA | 0 | -0.044 | -0.024 | 60.873 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 210 | ASP | -1 | -0.750 | -0.870 | 59.657 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 211 | VAL | 0 | -0.091 | -0.051 | 53.744 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 212 | SER | 0 | 0.051 | 0.024 | 52.632 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 213 | GLY | 0 | -0.038 | -0.025 | 50.267 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 214 | HIS | 0 | 0.050 | 0.025 | 46.743 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 215 | GLY | 0 | 0.010 | -0.015 | 48.349 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 216 | ALA | 0 | 0.034 | -0.001 | 47.397 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 217 | SER | 0 | -0.016 | -0.003 | 46.389 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 218 | SER | 0 | 0.038 | 0.024 | 48.499 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 219 | ALA | 0 | 0.042 | 0.026 | 51.560 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 220 | PHE | 0 | -0.038 | -0.024 | 49.969 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 221 | VAL | 0 | -0.047 | -0.018 | 51.696 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 222 | THR | 0 | 0.031 | 0.008 | 54.024 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 223 | VAL | 0 | 0.000 | -0.005 | 54.387 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 224 | LEU | 0 | -0.031 | -0.005 | 54.221 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 225 | LEU | 0 | 0.020 | 0.007 | 57.272 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 226 | LYS | 1 | 0.881 | 0.936 | 59.875 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 227 | PHE | 0 | -0.022 | 0.004 | 59.583 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 228 | MET | 0 | -0.048 | -0.016 | 59.673 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 229 | THR | 0 | 0.024 | 0.004 | 62.393 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 230 | THR | 0 | -0.018 | -0.030 | 65.157 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 231 | ARG | 1 | 0.826 | 0.921 | 63.673 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 232 | LEU | 0 | 0.057 | 0.028 | 66.115 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 233 | LEU | 0 | 0.010 | 0.009 | 68.263 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 234 | TYR | 0 | -0.035 | -0.015 | 68.139 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 235 | GLU | -1 | -0.915 | -0.938 | 66.196 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 236 | SER | 0 | -0.099 | -0.019 | 69.912 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 237 | ARG | 1 | 0.956 | 0.948 | 69.812 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 238 | ARG | 1 | 0.910 | 0.955 | 75.634 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 239 | ASN | 0 | -0.019 | -0.015 | 78.290 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 240 | GLY | 0 | 0.060 | 0.030 | 75.973 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 241 | THR | 0 | -0.033 | -0.026 | 73.076 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 242 | LEU | 0 | -0.031 | -0.011 | 75.004 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 243 | PRO | 0 | -0.017 | 0.001 | 78.429 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 244 | GLU | -1 | -0.846 | -0.907 | 79.896 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 245 | PHE | 0 | 0.030 | -0.003 | 71.292 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 246 | LYS | 1 | 0.917 | 0.938 | 73.507 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 247 | PRO | 0 | 0.000 | 0.005 | 71.839 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 248 | SER | 0 | -0.016 | -0.031 | 70.104 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 249 | GLU | -1 | -0.932 | -0.981 | 68.859 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 250 | VAL | 0 | -0.055 | -0.017 | 67.240 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 251 | LEU | 0 | 0.010 | -0.001 | 65.044 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 252 | ALA | 0 | 0.024 | 0.018 | 63.634 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 253 | HIS | 0 | -0.025 | -0.012 | 62.873 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 254 | ILE | 0 | 0.005 | -0.015 | 60.181 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 255 | ASN | 0 | 0.020 | 0.043 | 59.262 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 256 | ARG | 1 | 0.953 | 0.965 | 58.084 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 257 | GLY | 0 | -0.031 | -0.010 | 57.378 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 258 | LEU | 0 | -0.019 | -0.017 | 54.796 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 259 | ILE | 0 | -0.054 | 0.003 | 53.178 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 260 | ASN | 0 | -0.080 | -0.032 | 52.375 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 261 | THR | 0 | -0.051 | -0.014 | 50.960 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 262 | LYS | 1 | 0.984 | 0.992 | 45.553 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 263 | LEU | 0 | 0.030 | -0.002 | 47.319 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 264 | GLY | 0 | -0.094 | -0.035 | 47.426 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 265 | LYS | 1 | 0.883 | 0.921 | 47.962 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 266 | HIS | 0 | -0.003 | 0.014 | 51.449 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 267 | VAL | 0 | 0.036 | 0.027 | 54.832 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 268 | THR | 0 | -0.012 | 0.012 | 57.876 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 269 | MET | 0 | 0.030 | 0.017 | 61.071 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 270 | LEU | 0 | -0.013 | -0.004 | 64.205 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 271 | GLY | 0 | 0.040 | 0.030 | 67.949 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 272 | GLY | 0 | 0.021 | -0.010 | 69.715 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 273 | VAL | 0 | -0.058 | -0.017 | 73.472 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 274 | ILE | 0 | 0.039 | 0.005 | 76.014 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 275 | ASP | -1 | -0.812 | -0.918 | 79.326 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 276 | LEU | 0 | 0.037 | 0.015 | 81.973 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 277 | GLU | -1 | -0.959 | -0.955 | 84.778 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 278 | LYS | 1 | 0.835 | 0.905 | 84.117 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 279 | ASN | 0 | -0.027 | 0.003 | 85.617 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 280 | SER | 0 | -0.039 | -0.028 | 83.652 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 281 | LEU | 0 | -0.010 | -0.001 | 76.325 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 282 | THR | 0 | -0.004 | -0.003 | 76.391 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 283 | TYR | 0 | -0.019 | -0.038 | 72.823 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 284 | SER | 0 | -0.027 | -0.049 | 70.534 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 285 | ILE | 0 | -0.030 | 0.005 | 67.174 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 286 | GLY | 0 | 0.015 | 0.016 | 64.576 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 287 | GLY | 0 | 0.018 | -0.055 | 63.381 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 288 | HIS | 0 | -0.060 | -0.020 | 59.725 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 289 | LEU | 0 | 0.040 | 0.021 | 62.024 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 290 | PRO | 0 | -0.007 | 0.000 | 63.539 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 291 | LEU | 0 | -0.043 | -0.010 | 66.608 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 292 | PRO | 0 | 0.011 | 0.017 | 70.055 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 293 | VAL | 0 | 0.014 | -0.008 | 72.158 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 294 | LEU | 0 | 0.005 | 0.006 | 75.089 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 295 | PHE | 0 | 0.000 | 0.010 | 78.547 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 296 | VAL | 0 | 0.025 | 0.002 | 81.032 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 297 | GLU | -1 | -0.968 | -0.985 | 84.713 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 298 | GLY | 0 | -0.042 | -0.016 | 84.580 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 299 | GLN | 0 | -0.018 | -0.007 | 81.918 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 300 | ALA | 0 | -0.012 | -0.011 | 77.895 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 301 | GLY | 0 | 0.004 | -0.002 | 79.533 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 302 | TYR | 0 | -0.019 | -0.010 | 70.938 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 303 | LEU | 0 | -0.045 | -0.013 | 74.994 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 304 | GLU | -1 | -0.884 | -0.932 | 73.893 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 305 | GLY | 0 | 0.046 | 0.007 | 71.179 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 306 | ARG | 1 | 0.844 | 0.896 | 68.658 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 307 | GLY | 0 | 0.144 | 0.023 | 66.107 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 308 | LEU | 0 | -0.142 | -0.072 | 64.076 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 309 | PRO | 0 | 0.015 | 0.076 | 61.918 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 310 | VAL | 0 | -0.046 | 0.000 | 56.657 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 311 | GLY | 0 | 0.074 | 0.048 | 59.148 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 312 | LEU | 0 | -0.067 | -0.035 | 52.907 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 313 | PHE | 0 | -0.078 | -0.059 | 56.714 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 314 | ASP | -1 | -0.819 | -0.931 | 57.020 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 315 | ASP | -1 | -0.913 | -0.950 | 59.977 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 316 | ALA | 0 | -0.080 | -0.101 | 63.127 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 317 | THR | 0 | 0.205 | 0.273 | 66.039 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 318 | TYR | 0 | -0.045 | -0.103 | 63.935 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 319 | ASP | -1 | -0.941 | -0.973 | 69.204 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 320 | ASP | -1 | -0.813 | -0.895 | 72.295 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 321 | ARG | 1 | 0.774 | 0.899 | 70.557 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 322 | VAL | 0 | 0.009 | 0.009 | 76.843 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 323 | MET | 0 | -0.031 | -0.016 | 80.074 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 324 | GLU | -1 | -0.850 | -0.893 | 82.218 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 325 | LEU | 0 | -0.003 | -0.001 | 80.607 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 326 | PRO | 0 | -0.028 | -0.004 | 84.725 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 327 | PRO | 0 | -0.008 | -0.025 | 86.400 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 328 | SER | 0 | -0.043 | -0.015 | 86.429 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 329 | PHE | 0 | -0.004 | -0.004 | 79.231 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 330 | SER | 0 | -0.001 | 0.003 | 79.326 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 331 | LEU | 0 | 0.058 | 0.031 | 75.202 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 332 | SER | 0 | 0.010 | 0.006 | 72.915 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 333 | LEU | 0 | -0.044 | -0.014 | 68.613 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 334 | PHE | 0 | 0.014 | -0.009 | 65.992 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 335 | SER | 0 | -0.052 | -0.037 | 60.995 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 336 | ASP | -1 | -0.886 | -0.941 | 59.319 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 337 | GLY | 0 | 0.033 | 0.019 | 60.233 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 338 | ILE | 0 | -0.088 | -0.034 | 61.835 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 339 | LEU | 0 | 0.003 | -0.013 | 62.456 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 340 | ASP | -1 | -0.910 | -0.937 | 64.678 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 341 | VAL | 0 | -0.005 | -0.011 | 61.615 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 342 | LEU | 0 | 0.008 | 0.007 | 64.961 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 343 | PRO | 0 | -0.048 | -0.041 | 67.476 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 344 | GLY | 0 | -0.003 | 0.007 | 67.111 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 345 | ALA | 0 | -0.007 | 0.005 | 64.643 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 346 | THR | 0 | 0.018 | -0.008 | 64.514 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 347 | LEU | 0 | 0.090 | 0.049 | 60.036 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 348 | LYS | 1 | 0.975 | 0.984 | 62.734 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 349 | GLU | -1 | -0.974 | -1.006 | 65.047 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 350 | LYS | 1 | 0.844 | 0.917 | 67.899 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 351 | GLU | -1 | -0.843 | -0.917 | 64.084 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 352 | ALA | 0 | -0.009 | -0.006 | 67.462 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | A | 353 | SER | 0 | -0.005 | -0.011 | 69.650 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 354 | LEU | 0 | -0.021 | -0.001 | 69.915 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | A | 355 | PRO | 0 | 0.055 | 0.032 | 69.256 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 356 | GLU | -1 | -0.909 | -0.944 | 72.017 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 357 | GLN | 0 | -0.067 | -0.047 | 75.413 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 358 | VAL | 0 | -0.010 | 0.006 | 72.401 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | A | 359 | ALA | 0 | -0.044 | -0.024 | 74.588 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | A | 360 | ALA | 0 | 0.031 | 0.005 | 75.928 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | A | 361 | ALA | 0 | -0.030 | 0.004 | 77.502 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | A | 362 | GLY | 0 | -0.015 | -0.025 | 78.459 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | A | 363 | GLY | 0 | -0.002 | -0.010 | 79.426 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | A | 364 | THR | 0 | -0.054 | -0.043 | 78.935 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | A | 365 | LEU | 0 | 0.045 | 0.034 | 76.325 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | A | 366 | ASP | -1 | -0.841 | -0.930 | 73.881 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | A | 367 | GLY | 0 | 0.002 | -0.007 | 73.839 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | A | 368 | LEU | 0 | -0.059 | 0.007 | 74.681 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | A | 369 | ARG | 1 | 0.964 | 0.978 | 70.824 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | A | 370 | GLN | 0 | 0.020 | 0.030 | 69.156 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | A | 371 | VAL | 0 | -0.086 | -0.038 | 70.478 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | A | 372 | PHE | 0 | -0.030 | -0.015 | 70.024 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | A | 373 | GLY | 0 | -0.002 | 0.019 | 66.819 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | A | 374 | LEU | 0 | 0.003 | -0.008 | 64.054 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | A | 375 | ALA | 0 | -0.019 | -0.007 | 64.252 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
373 | A | 376 | ASN | 0 | -0.018 | -0.011 | 60.601 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
374 | A | 377 | LEU | 0 | -0.003 | -0.019 | 56.555 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
375 | A | 378 | ALA | 0 | -0.059 | -0.027 | 55.346 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
376 | A | 379 | GLU | -1 | -0.858 | -0.918 | 51.724 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
377 | A | 380 | MET | 0 | -0.122 | -0.052 | 56.537 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
378 | A | 381 | PRO | 0 | 0.007 | -0.001 | 54.135 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
379 | A | 382 | ASP | -1 | -0.846 | -0.958 | 54.650 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
380 | A | 383 | ASP | -1 | -0.792 | -0.898 | 55.778 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
381 | A | 384 | ILE | 0 | -0.006 | 0.013 | 57.819 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
382 | A | 385 | ALA | 0 | 0.020 | -0.002 | 61.581 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
383 | A | 386 | LEU | 0 | -0.044 | -0.024 | 63.985 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
384 | A | 387 | LEU | 0 | -0.025 | -0.010 | 67.722 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
385 | A | 388 | VAL | 0 | -0.027 | -0.023 | 70.367 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
386 | A | 389 | LEU | 0 | 0.017 | 0.002 | 74.052 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
387 | A | 390 | SER | 0 | 0.038 | 0.022 | 76.701 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |