FMODB ID: G61L1
Calculation Name: 3UOR-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3UOR
Chain ID: A
UniProt ID: Q8PK66
Base Structure: X-ray
Registration Date: 2023-09-20
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 | 397 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -7121626.776527 |
---|---|
FMO2-HF: Nuclear repulsion | 6964043.542774 |
FMO2-HF: Total energy | -157583.233753 |
FMO2-MP2: Total energy | -158047.372972 |
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:27:LYS)
Summations of interaction energy for
fragment #1(A:27:LYS)
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. |
-81.569 | -78.435 | 7.49 | -5.269 | -5.357 | -0.051 |
Interaction energy analysis for fragmet #1(A:27:LYS)
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 | 29 | THR | 0 | -0.014 | 0.011 | 3.841 | 1.583 | 3.534 | -0.018 | -0.926 | -1.007 | 0.003 |
4 | A | 30 | VAL | 0 | -0.008 | 0.004 | 6.015 | 1.587 | 1.587 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 31 | ARG | 1 | 0.858 | 0.929 | 9.165 | 19.246 | 19.246 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 32 | PHE | 0 | 0.001 | -0.003 | 12.174 | 1.017 | 1.017 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 33 | TRP | 0 | -0.005 | -0.010 | 14.507 | 0.584 | 0.584 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 34 | ALA | 0 | 0.061 | 0.028 | 17.980 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 35 | MET | 0 | -0.006 | -0.018 | 20.328 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 36 | GLY | 0 | 0.014 | 0.017 | 23.720 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 37 | LYS | 1 | 0.842 | 0.890 | 23.635 | 9.903 | 9.903 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 38 | GLU | -1 | -0.747 | -0.840 | 22.971 | -10.428 | -10.428 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 39 | ALA | 0 | -0.002 | 0.004 | 19.723 | -0.480 | -0.480 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 40 | GLU | -1 | -0.861 | -0.917 | 18.967 | -11.356 | -11.356 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 41 | VAL | 0 | 0.031 | 0.021 | 19.806 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 42 | VAL | 0 | -0.045 | -0.027 | 16.891 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 43 | ALA | 0 | 0.019 | 0.008 | 15.243 | -0.762 | -0.762 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 44 | GLU | -1 | -0.913 | -0.957 | 15.008 | -12.622 | -12.622 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 45 | LEU | 0 | -0.086 | -0.049 | 16.197 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 46 | VAL | 0 | 0.024 | 0.008 | 11.560 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 47 | ALA | 0 | 0.050 | 0.047 | 11.492 | -1.153 | -1.153 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 48 | ASP | -1 | -0.875 | -0.925 | 11.934 | -15.244 | -15.244 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 49 | PHE | 0 | 0.021 | 0.020 | 8.826 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 50 | GLU | -1 | -0.748 | -0.881 | 7.344 | -25.411 | -25.411 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 51 | LYS | 1 | 0.847 | 0.929 | 8.428 | 14.759 | 14.759 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 52 | GLN | 0 | -0.086 | -0.051 | 10.504 | 1.006 | 1.006 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 53 | ASN | 0 | -0.115 | -0.054 | 7.615 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 54 | PRO | 0 | 0.072 | 0.038 | 5.868 | -1.847 | -1.847 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 55 | THR | 0 | -0.051 | -0.024 | 2.650 | -1.980 | -0.801 | 0.347 | -0.370 | -1.156 | -0.001 |
30 | A | 56 | ILE | 0 | -0.028 | -0.018 | 2.002 | -14.563 | -15.191 | 7.153 | -3.785 | -2.740 | -0.052 |
31 | A | 57 | HIS | 0 | -0.022 | -0.005 | 3.502 | 2.625 | 3.269 | 0.009 | -0.183 | -0.471 | -0.001 |
32 | A | 58 | VAL | 0 | -0.024 | -0.030 | 4.690 | 0.340 | 0.328 | -0.001 | -0.005 | 0.017 | 0.000 |
33 | A | 59 | ASP | -1 | -0.867 | -0.920 | 8.428 | -19.533 | -19.533 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 60 | VAL | 0 | -0.004 | -0.008 | 10.582 | 0.867 | 0.867 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 61 | GLN | 0 | -0.089 | -0.042 | 14.010 | 1.287 | 1.287 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 62 | ASN | 0 | 0.002 | -0.008 | 17.023 | 0.569 | 0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 63 | ILE | 0 | -0.025 | -0.017 | 20.455 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 64 | PRO | 0 | 0.062 | 0.023 | 23.099 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 65 | MET | 0 | 0.095 | 0.034 | 26.739 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 66 | THR | 0 | -0.024 | -0.019 | 28.467 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 67 | ALA | 0 | 0.032 | 0.023 | 27.902 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 68 | ALA | 0 | -0.037 | -0.009 | 25.730 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 69 | HIS | 1 | 0.873 | 0.922 | 26.483 | 9.228 | 9.228 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 70 | GLU | -1 | -0.899 | -0.942 | 29.044 | -9.294 | -9.294 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 71 | LYS | 1 | 0.935 | 0.987 | 20.626 | 13.161 | 13.161 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 72 | LEU | 0 | -0.002 | 0.007 | 22.184 | -0.445 | -0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 73 | LEU | 0 | 0.013 | 0.012 | 25.265 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 74 | THR | 0 | -0.039 | -0.032 | 26.643 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 75 | ALA | 0 | -0.026 | -0.025 | 21.874 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 76 | PHE | 0 | -0.014 | -0.001 | 23.423 | -0.381 | -0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 77 | ALA | 0 | 0.017 | 0.021 | 25.023 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 78 | ALA | 0 | -0.077 | -0.039 | 24.175 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 79 | ASP | -1 | -0.947 | -0.969 | 21.231 | -15.119 | -15.119 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 80 | GLY | 0 | 0.007 | 0.000 | 18.996 | -0.868 | -0.868 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 81 | LEU | 0 | -0.061 | -0.023 | 19.451 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 82 | PRO | 0 | -0.058 | -0.013 | 15.791 | -0.943 | -0.943 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 83 | ASP | -1 | -0.767 | -0.863 | 12.249 | -21.524 | -21.524 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 84 | VAL | 0 | 0.005 | -0.001 | 13.838 | 0.883 | 0.883 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 85 | CYS | 0 | -0.033 | -0.016 | 16.201 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 86 | GLN | 0 | 0.042 | 0.033 | 19.276 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 87 | LEU | 0 | -0.008 | -0.010 | 21.856 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 88 | GLY | 0 | 0.075 | 0.043 | 25.256 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 89 | ASN | 0 | -0.024 | -0.043 | 28.641 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 90 | THR | 0 | -0.020 | -0.022 | 30.226 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 91 | TRP | 0 | -0.050 | -0.048 | 27.435 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 92 | LEU | 0 | 0.021 | 0.021 | 26.493 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 93 | PRO | 0 | 0.003 | 0.002 | 29.738 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 94 | GLU | -1 | -0.816 | -0.897 | 31.771 | -9.138 | -9.138 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 95 | PHE | 0 | 0.033 | 0.005 | 26.582 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 96 | ALA | 0 | -0.004 | 0.005 | 28.390 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 97 | LEU | 0 | -0.008 | -0.001 | 29.683 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 98 | LEU | 0 | -0.074 | -0.027 | 29.747 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 99 | ASP | -1 | -0.830 | -0.888 | 28.475 | -11.137 | -11.137 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 100 | THR | 0 | -0.018 | -0.019 | 24.642 | -0.478 | -0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 101 | LEU | 0 | -0.043 | -0.019 | 23.444 | -0.649 | -0.649 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 102 | GLU | -1 | -0.775 | -0.872 | 19.877 | -13.727 | -13.727 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 103 | PRO | 0 | 0.004 | -0.002 | 22.745 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 104 | MET | 0 | 0.022 | 0.002 | 19.804 | -0.534 | -0.534 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 105 | GLN | 0 | 0.003 | 0.008 | 23.655 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 106 | PRO | 0 | -0.013 | -0.020 | 23.059 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 107 | TYR | 0 | -0.050 | -0.034 | 17.262 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 108 | VAL | 0 | -0.001 | -0.001 | 21.394 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 109 | ALA | 0 | -0.041 | -0.011 | 23.784 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 110 | ARG | 1 | 0.901 | 0.955 | 20.907 | 12.953 | 12.953 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 111 | SER | 0 | -0.024 | -0.021 | 19.964 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 112 | LYS | 1 | 0.938 | 0.965 | 21.866 | 10.836 | 10.836 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 113 | ILE | 0 | -0.007 | -0.003 | 18.727 | 0.467 | 0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 114 | VAL | 0 | 0.011 | 0.009 | 21.134 | 0.412 | 0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 115 | ASP | -1 | -0.809 | -0.900 | 23.926 | -9.192 | -9.192 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 116 | PRO | 0 | 0.017 | 0.003 | 27.579 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 117 | ALA | 0 | -0.002 | 0.010 | 29.715 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 118 | ASP | -1 | -0.803 | -0.883 | 29.550 | -8.865 | -8.865 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 119 | TYR | 0 | 0.000 | -0.007 | 24.240 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 120 | PHE | 0 | -0.026 | 0.007 | 31.176 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 121 | PRO | 0 | 0.036 | 0.020 | 33.633 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 122 | GLY | 0 | 0.023 | 0.014 | 35.342 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 123 | VAL | 0 | 0.006 | -0.010 | 30.451 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 124 | TRP | 0 | 0.037 | 0.010 | 26.017 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 125 | ASP | -1 | -0.804 | -0.920 | 31.540 | -8.162 | -8.162 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 126 | THR | 0 | -0.068 | -0.035 | 31.682 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 127 | ASN | 0 | -0.006 | 0.016 | 27.009 | -0.479 | -0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 128 | LEU | 0 | -0.042 | -0.001 | 29.632 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 129 | VAL | 0 | 0.004 | -0.012 | 31.234 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 130 | ASP | -1 | -0.894 | -0.946 | 33.499 | -8.102 | -8.102 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 131 | GLY | 0 | -0.022 | -0.008 | 35.278 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 132 | THR | 0 | -0.029 | -0.002 | 29.260 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 133 | LEU | 0 | -0.059 | -0.019 | 26.161 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 134 | TYR | 0 | 0.052 | 0.008 | 25.975 | -0.374 | -0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 135 | GLY | 0 | 0.033 | 0.014 | 23.758 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 136 | VAL | 0 | -0.041 | -0.009 | 22.011 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 137 | PRO | 0 | 0.002 | 0.009 | 24.106 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 138 | TRP | 0 | 0.006 | -0.006 | 20.617 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 139 | TYR | 0 | -0.054 | -0.058 | 24.510 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 140 | VAL | 0 | -0.034 | -0.007 | 27.471 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 141 | ASP | -1 | -0.821 | -0.906 | 31.175 | -8.052 | -8.052 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 142 | THR | 0 | -0.026 | -0.030 | 33.617 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 143 | ARG | 1 | 0.790 | 0.859 | 36.270 | 7.654 | 7.654 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 144 | LEU | 0 | -0.007 | 0.018 | 40.445 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 145 | LEU | 0 | -0.007 | -0.005 | 43.128 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 146 | PHE | 0 | 0.028 | 0.017 | 39.148 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 147 | TYR | 0 | -0.030 | -0.034 | 45.251 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 148 | ARG | 1 | 0.843 | 0.894 | 48.450 | 5.573 | 5.573 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 149 | LYS | 1 | 0.851 | 0.916 | 46.653 | 6.265 | 6.265 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 150 | ASP | -1 | -0.767 | -0.855 | 52.272 | -5.452 | -5.452 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 151 | LEU | 0 | 0.037 | 0.008 | 54.276 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 152 | LEU | 0 | -0.025 | -0.005 | 52.848 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 153 | ARG | 1 | 0.956 | 0.978 | 54.324 | 5.410 | 5.410 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 154 | GLU | -1 | -0.965 | -0.966 | 58.206 | -4.961 | -4.961 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 155 | ALA | 0 | -0.053 | -0.026 | 59.223 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 156 | GLY | 0 | -0.036 | -0.018 | 60.861 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 157 | TYR | 0 | -0.043 | -0.020 | 57.399 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 158 | SER | 0 | 0.020 | -0.015 | 56.167 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 159 | GLN | 0 | -0.036 | 0.001 | 53.815 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 160 | MET | 0 | 0.009 | 0.020 | 49.207 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 161 | PRO | 0 | -0.008 | 0.008 | 52.519 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 162 | LYS | 1 | 0.954 | 0.958 | 50.163 | 5.703 | 5.703 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 163 | THR | 0 | -0.012 | -0.022 | 51.893 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 164 | TRP | 0 | 0.054 | 0.006 | 50.955 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 165 | ALA | 0 | 0.056 | 0.033 | 55.262 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 166 | GLU | -1 | -0.796 | -0.883 | 55.858 | -5.295 | -5.295 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 167 | MET | 0 | -0.012 | -0.017 | 50.962 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 168 | GLU | -1 | -0.890 | -0.946 | 55.786 | -5.065 | -5.065 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 169 | GLN | 0 | -0.037 | -0.015 | 58.686 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 170 | VAL | 0 | 0.009 | 0.008 | 55.770 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 171 | MET | 0 | -0.016 | -0.001 | 55.112 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 172 | ALA | 0 | 0.015 | 0.011 | 58.069 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 173 | ALA | 0 | -0.075 | -0.036 | 60.994 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 174 | ILE | 0 | 0.010 | -0.010 | 55.681 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 175 | LYS | 1 | 0.827 | 0.936 | 59.966 | 4.991 | 4.991 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 176 | ARG | 1 | 0.915 | 0.959 | 61.513 | 4.687 | 4.687 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 177 | LYS | 1 | 0.873 | 0.941 | 61.689 | 4.740 | 4.740 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 178 | VAL | 0 | -0.052 | -0.020 | 58.398 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 179 | GLY | 0 | 0.029 | 0.028 | 61.793 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 180 | PRO | 0 | -0.005 | -0.028 | 62.699 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 181 | ASP | -1 | -0.908 | -0.951 | 61.846 | -4.784 | -4.784 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 182 | ARG | 1 | 0.837 | 0.924 | 57.221 | 5.018 | 5.018 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 183 | TYR | 0 | -0.005 | -0.003 | 55.472 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 184 | ALA | 0 | 0.001 | 0.005 | 55.809 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 185 | ILE | 0 | -0.043 | -0.031 | 49.431 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 186 | LEU | 0 | 0.023 | 0.019 | 47.608 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 187 | MET | 0 | -0.023 | -0.024 | 47.663 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 188 | PRO | 0 | 0.009 | 0.030 | 45.629 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 189 | LEU | 0 | 0.052 | 0.022 | 47.391 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 190 | ASN | 0 | 0.015 | 0.018 | 43.870 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 191 | GLU | -1 | -0.872 | -0.919 | 42.408 | -6.962 | -6.962 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 192 | PHE | 0 | 0.053 | 0.007 | 38.474 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 193 | GLU | -1 | -0.793 | -0.895 | 39.039 | -7.296 | -7.296 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 194 | GLN | 0 | -0.023 | -0.013 | 42.574 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 195 | GLN | 0 | 0.030 | 0.008 | 45.771 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 196 | LEU | 0 | 0.007 | 0.005 | 40.844 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 197 | SER | 0 | -0.046 | -0.039 | 43.213 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 198 | PHE | 0 | 0.010 | -0.005 | 44.672 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 199 | ALA | 0 | 0.024 | 0.005 | 47.116 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 200 | LEU | 0 | 0.007 | 0.005 | 41.381 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 201 | GLN | 0 | -0.090 | -0.044 | 45.573 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 202 | GLN | 0 | -0.035 | -0.001 | 47.861 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 203 | ASP | -1 | -0.912 | -0.962 | 48.649 | -5.935 | -5.935 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 204 | ASP | -1 | -0.909 | -0.939 | 49.635 | -5.854 | -5.854 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 205 | ARG | 1 | 0.808 | 0.872 | 41.187 | 6.873 | 6.873 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 206 | LEU | 0 | 0.036 | 0.008 | 45.128 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 207 | LEU | 0 | -0.036 | 0.003 | 43.628 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 208 | ARG | 1 | 0.881 | 0.935 | 47.504 | 5.816 | 5.816 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 209 | ASP | -1 | -0.875 | -0.941 | 48.977 | -6.102 | -6.102 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 210 | HIS | 0 | 0.036 | 0.005 | 45.765 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 211 | ASP | -1 | -0.795 | -0.850 | 42.669 | -7.127 | -7.127 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 212 | ASN | 0 | 0.033 | 0.024 | 45.107 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 213 | TYR | 0 | -0.010 | 0.003 | 47.482 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 214 | GLY | 0 | 0.034 | 0.015 | 49.027 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 215 | ASN | 0 | -0.063 | -0.050 | 49.909 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 216 | PHE | 0 | 0.060 | 0.007 | 46.589 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 217 | ARG | 1 | 0.794 | 0.875 | 52.467 | 5.519 | 5.519 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 218 | GLY | 0 | 0.035 | 0.030 | 54.330 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 219 | ALA | 0 | -0.001 | -0.017 | 55.356 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 220 | GLY | 0 | 0.020 | 0.012 | 52.552 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 221 | PHE | 0 | 0.033 | 0.001 | 49.502 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 222 | ARG | 1 | 0.835 | 0.908 | 52.677 | 5.158 | 5.158 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 223 | LYS | 1 | 0.821 | 0.928 | 54.443 | 5.548 | 5.548 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 224 | ALA | 0 | -0.019 | -0.010 | 50.917 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 225 | LEU | 0 | -0.019 | -0.006 | 53.050 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 226 | GLY | 0 | 0.034 | 0.017 | 54.436 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 227 | PHE | 0 | -0.036 | -0.025 | 51.993 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 228 | TYR | 0 | 0.037 | 0.007 | 49.465 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 229 | ASP | -1 | -0.770 | -0.884 | 53.784 | -5.180 | -5.180 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 230 | ASN | 0 | -0.005 | -0.001 | 56.587 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 231 | MET | 0 | -0.001 | 0.002 | 52.475 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 232 | TYR | 0 | -0.010 | -0.030 | 50.844 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 233 | GLN | 0 | -0.056 | -0.014 | 57.597 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 234 | GLN | 0 | -0.078 | -0.026 | 60.544 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 235 | GLY | 0 | -0.004 | 0.010 | 60.270 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 236 | TRP | 0 | -0.001 | -0.021 | 57.149 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 237 | ALA | 0 | 0.034 | 0.014 | 53.373 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 238 | PRO | 0 | 0.013 | 0.024 | 53.110 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 239 | LYS | 1 | 0.847 | 0.899 | 54.055 | 4.991 | 4.991 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 240 | VAL | 0 | -0.025 | -0.009 | 51.109 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 241 | SER | 0 | 0.034 | 0.019 | 48.424 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 242 | GLU | -1 | -0.880 | -0.968 | 41.946 | -6.936 | -6.936 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 243 | THR | 0 | -0.027 | -0.013 | 46.545 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 244 | GLN | 0 | -0.020 | 0.001 | 47.459 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 245 | VAL | 0 | -0.029 | 0.002 | 47.790 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 246 | SER | 0 | -0.024 | -0.020 | 48.115 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 247 | ASN | 0 | 0.035 | -0.003 | 43.168 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 248 | VAL | 0 | 0.069 | 0.038 | 42.767 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 249 | TRP | 0 | 0.018 | 0.007 | 39.005 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 250 | TYR | 0 | 0.021 | -0.005 | 44.731 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 251 | GLU | -1 | -0.785 | -0.874 | 48.064 | -5.604 | -5.604 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 252 | PHE | 0 | -0.040 | -0.002 | 46.758 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 253 | PHE | 0 | -0.006 | -0.018 | 44.518 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 254 | ASN | 0 | -0.051 | -0.014 | 50.090 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 255 | GLY | 0 | -0.034 | -0.006 | 52.652 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 256 | TYR | 0 | 0.012 | 0.016 | 52.744 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 257 | TYR | 0 | 0.017 | -0.016 | 47.734 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 258 | ALA | 0 | -0.011 | 0.015 | 52.099 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 259 | PHE | 0 | -0.030 | -0.038 | 49.559 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 260 | TYR | 0 | 0.056 | 0.024 | 42.176 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 261 | LEU | 0 | -0.012 | 0.009 | 43.767 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 262 | SER | 0 | 0.044 | 0.016 | 40.803 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 263 | GLY | 0 | 0.060 | 0.030 | 37.327 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 264 | PRO | 0 | -0.005 | 0.008 | 33.421 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 265 | TRP | 0 | 0.068 | 0.031 | 33.305 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 266 | ASN | 0 | -0.021 | -0.023 | 34.486 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 267 | VAL | 0 | -0.014 | 0.005 | 36.223 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 268 | ARG | 1 | 0.890 | 0.929 | 30.521 | 9.017 | 9.017 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 269 | GLU | -1 | -0.789 | -0.875 | 35.481 | -7.755 | -7.755 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 270 | PHE | 0 | 0.006 | 0.003 | 38.291 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 271 | LYS | 1 | 0.928 | 0.959 | 36.455 | 7.718 | 7.718 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 272 | LEU | 0 | -0.045 | -0.013 | 35.592 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 273 | ARG | 1 | 0.786 | 0.881 | 38.364 | 7.345 | 7.345 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 274 | GLN | 0 | -0.004 | 0.008 | 43.381 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 275 | PRO | 0 | 0.002 | 0.022 | 45.356 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 276 | PRO | 0 | 0.057 | 0.004 | 48.461 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 277 | GLY | 0 | -0.027 | -0.007 | 49.600 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 278 | MET | 0 | -0.052 | -0.028 | 48.874 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 279 | GLU | -1 | -0.867 | -0.909 | 43.990 | -6.690 | -6.690 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 280 | GLY | 0 | -0.013 | -0.006 | 46.197 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 281 | ASN | 0 | -0.028 | -0.026 | 47.674 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 282 | TRP | 0 | 0.005 | -0.010 | 40.645 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 283 | GLY | 0 | -0.032 | -0.016 | 44.681 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 284 | THR | 0 | 0.011 | 0.009 | 40.780 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 285 | ALA | 0 | -0.019 | -0.022 | 44.058 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 286 | PRO | 0 | 0.000 | 0.002 | 43.578 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 287 | LEU | 0 | 0.004 | 0.002 | 44.667 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 288 | PRO | 0 | -0.012 | -0.010 | 46.540 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 289 | GLY | 0 | 0.042 | 0.022 | 49.639 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 290 | PRO | 0 | -0.070 | -0.037 | 50.747 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 291 | ASN | 0 | 0.018 | -0.001 | 53.094 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 292 | GLY | 0 | 0.018 | 0.023 | 52.096 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 293 | LEU | 0 | -0.033 | -0.001 | 46.626 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 294 | GLY | 0 | 0.025 | 0.019 | 47.252 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 295 | ALA | 0 | -0.016 | 0.005 | 43.309 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 296 | GLY | 0 | 0.058 | 0.014 | 41.868 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 297 | ILE | 0 | 0.018 | 0.011 | 37.134 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 298 | ALA | 0 | 0.033 | 0.032 | 34.983 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 299 | GLY | 0 | 0.085 | 0.052 | 34.065 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 300 | GLY | 0 | 0.028 | 0.018 | 30.400 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 301 | SER | 0 | -0.015 | 0.000 | 25.408 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 302 | SER | 0 | -0.018 | -0.036 | 25.219 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 303 | LEU | 0 | -0.044 | -0.010 | 18.484 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 304 | VAL | 0 | 0.018 | -0.001 | 20.800 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 305 | ILE | 0 | 0.021 | 0.008 | 15.974 | -0.610 | -0.610 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 306 | PHE | 0 | 0.029 | 0.011 | 18.477 | 0.777 | 0.777 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 307 | LYS | 1 | 0.799 | 0.878 | 18.758 | 10.713 | 10.713 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 308 | SER | 0 | 0.044 | 0.017 | 19.511 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 309 | SER | 0 | -0.077 | -0.052 | 13.880 | -0.848 | -0.848 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 310 | GLN | 0 | 0.000 | -0.014 | 11.723 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 311 | HIS | 0 | 0.002 | 0.008 | 8.103 | -0.765 | -0.765 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 312 | LYS | 1 | 0.874 | 0.945 | 11.349 | 15.577 | 15.577 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 313 | ASP | -1 | -0.864 | -0.933 | 12.143 | -18.155 | -18.155 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 314 | ALA | 0 | -0.050 | -0.026 | 8.027 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 315 | SER | 0 | 0.027 | -0.012 | 9.948 | 0.604 | 0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 316 | TRP | 0 | -0.012 | -0.025 | 12.535 | 0.947 | 0.947 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 317 | LYS | 1 | 0.937 | 0.969 | 10.797 | 18.751 | 18.751 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 318 | LEU | 0 | 0.014 | 0.024 | 11.449 | 0.685 | 0.685 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 319 | ILE | 0 | 0.021 | 0.005 | 13.149 | 0.869 | 0.869 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 320 | GLU | -1 | -0.846 | -0.879 | 16.107 | -13.779 | -13.779 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 321 | TYR | 0 | -0.006 | -0.032 | 14.501 | 0.772 | 0.772 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 322 | LEU | 0 | -0.022 | -0.014 | 16.341 | 0.702 | 0.702 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 323 | SER | 0 | -0.035 | -0.029 | 18.694 | 0.826 | 0.826 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 324 | GLN | 0 | -0.064 | -0.022 | 17.415 | 0.630 | 0.630 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 325 | PRO | 0 | 0.037 | 0.016 | 21.656 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 326 | GLN | 0 | 0.005 | -0.013 | 22.724 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 327 | VAL | 0 | -0.004 | 0.020 | 18.342 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 328 | GLN | 0 | 0.078 | 0.039 | 21.510 | 0.490 | 0.490 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 329 | ALA | 0 | 0.010 | 0.001 | 24.239 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 330 | ARG | 1 | 0.872 | 0.942 | 18.616 | 12.783 | 12.783 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 331 | PHE | 0 | 0.044 | 0.012 | 21.830 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 332 | HIS | 0 | 0.036 | 0.018 | 24.301 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 333 | ALA | 0 | -0.030 | -0.018 | 27.214 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 334 | ILE | 0 | -0.025 | 0.000 | 23.029 | 0.318 | 0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 335 | ILE | 0 | 0.003 | -0.004 | 25.435 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 336 | GLY | 0 | -0.082 | -0.027 | 28.090 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 337 | ASH | 0 | -0.077 | -0.058 | 27.060 | 0.321 | 0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 338 | LEU | 0 | 0.011 | 0.010 | 29.033 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 339 | PRO | 0 | 0.040 | 0.011 | 27.957 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 340 | PRO | 0 | -0.011 | 0.006 | 26.472 | 0.365 | 0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 341 | ARG | 1 | 0.787 | 0.883 | 24.369 | 10.526 | 10.526 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 342 | ARG | 1 | 0.871 | 0.889 | 30.029 | 7.973 | 7.973 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 343 | SER | 0 | -0.087 | -0.091 | 28.760 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 344 | THR | 0 | -0.011 | -0.020 | 26.932 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 345 | TRP | 0 | 0.007 | -0.003 | 29.277 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 346 | LYS | 1 | 0.858 | 0.955 | 32.503 | 8.601 | 8.601 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 347 | LEU | 0 | -0.028 | 0.006 | 27.313 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 348 | PRO | 0 | 0.036 | 0.006 | 31.922 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 349 | SER | 0 | -0.010 | -0.008 | 30.707 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 350 | LEU | 0 | -0.019 | -0.001 | 29.911 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 351 | ALA | 0 | 0.001 | 0.005 | 33.878 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 352 | ASN | 0 | -0.074 | -0.033 | 36.672 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 353 | ASP | -1 | -0.853 | -0.916 | 35.932 | -7.564 | -7.564 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 354 | ALA | 0 | 0.005 | -0.017 | 38.093 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 355 | LEU | 0 | -0.039 | -0.013 | 39.233 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 356 | ALA | 0 | -0.006 | 0.013 | 35.646 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 357 | HIS | 0 | 0.028 | 0.014 | 37.650 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 358 | ALA | 0 | -0.004 | 0.006 | 40.076 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 359 | PHE | 0 | 0.032 | -0.001 | 36.514 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 360 | GLY | 0 | 0.023 | 0.019 | 36.404 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 361 | ASP | -1 | -0.852 | -0.922 | 37.351 | -6.646 | -6.646 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 362 | GLN | 0 | 0.011 | -0.023 | 40.094 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 363 | LEU | 0 | -0.030 | -0.006 | 33.613 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 364 | GLU | -1 | -0.793 | -0.875 | 37.382 | -7.695 | -7.695 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 365 | ARG | 1 | 0.759 | 0.867 | 39.333 | 6.728 | 6.728 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 366 | VAL | 0 | -0.109 | -0.025 | 36.131 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 367 | LYS | 1 | 0.912 | 0.950 | 39.114 | 6.461 | 6.461 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 368 | ALA | 0 | 0.008 | 0.009 | 36.411 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 369 | THR | 0 | -0.001 | 0.004 | 37.884 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 370 | PRO | 0 | -0.043 | -0.026 | 38.575 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 371 | LYS | 1 | 0.791 | 0.916 | 35.262 | 8.146 | 8.146 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 372 | VAL | 0 | -0.034 | -0.009 | 37.492 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 373 | LEU | 0 | 0.073 | 0.037 | 35.461 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 374 | GLU | -1 | -0.888 | -0.970 | 37.094 | -7.561 | -7.561 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 375 | TRP | 0 | 0.053 | 0.011 | 38.185 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | A | 376 | GLU | -1 | -0.813 | -0.896 | 34.654 | -8.392 | -8.392 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 377 | ARG | 1 | 0.936 | 0.969 | 39.133 | 7.293 | 7.293 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | A | 378 | ILE | 0 | 0.018 | 0.016 | 42.051 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 379 | VAL | 0 | -0.009 | -0.004 | 40.606 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 380 | GLN | 0 | 0.003 | 0.001 | 40.542 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 381 | GLU | -1 | -0.890 | -0.947 | 44.343 | -6.164 | -6.164 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | A | 382 | MET | 0 | -0.065 | -0.027 | 45.569 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | A | 383 | ARG | 1 | 0.858 | 0.919 | 44.926 | 6.531 | 6.531 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | A | 384 | LEU | 0 | -0.002 | 0.004 | 47.758 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | A | 385 | VAL | 0 | -0.002 | 0.004 | 50.163 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | A | 386 | THR | 0 | -0.033 | -0.015 | 50.510 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | A | 387 | GLU | -1 | -0.805 | -0.871 | 50.590 | -5.871 | -5.871 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | A | 388 | ARG | 1 | 0.827 | 0.898 | 53.084 | 5.620 | 5.620 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | A | 389 | VAL | 0 | -0.037 | -0.013 | 55.837 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | A | 390 | VAL | 0 | 0.007 | 0.014 | 54.214 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | A | 391 | ARG | 1 | 0.718 | 0.835 | 52.248 | 5.747 | 5.747 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | A | 392 | GLY | 0 | -0.010 | -0.007 | 58.245 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | A | 393 | GLY | 0 | 0.013 | 0.022 | 60.279 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | A | 394 | GLN | 0 | -0.035 | -0.006 | 58.142 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | A | 395 | SER | 0 | 0.047 | 0.012 | 60.823 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | A | 396 | HIS | 0 | 0.026 | -0.015 | 59.081 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | A | 397 | ASP | -1 | -0.821 | -0.898 | 59.085 | -4.983 | -4.983 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | A | 398 | ALA | 0 | -0.026 | -0.007 | 60.395 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
373 | A | 399 | ALA | 0 | 0.006 | 0.006 | 56.151 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
374 | A | 400 | VAL | 0 | 0.015 | 0.001 | 55.058 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
375 | A | 401 | GLN | 0 | -0.018 | -0.007 | 55.599 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
376 | A | 402 | GLU | -1 | -0.829 | -0.902 | 55.643 | -5.521 | -5.521 | 0.000 | 0.000 | 0.000 | 0.000 |
377 | A | 403 | LEU | 0 | 0.001 | 0.011 | 49.235 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
378 | A | 404 | ASP | -1 | -0.706 | -0.845 | 51.774 | -5.878 | -5.878 | 0.000 | 0.000 | 0.000 | 0.000 |
379 | A | 405 | GLN | 0 | -0.029 | 0.008 | 52.695 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
380 | A | 406 | ARG | 1 | 0.871 | 0.938 | 50.282 | 5.683 | 5.683 | 0.000 | 0.000 | 0.000 | 0.000 |
381 | A | 407 | VAL | 0 | -0.020 | -0.016 | 47.125 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
382 | A | 408 | ASP | -1 | -0.821 | -0.924 | 48.361 | -6.029 | -6.029 | 0.000 | 0.000 | 0.000 | 0.000 |
383 | A | 409 | GLU | -1 | -0.851 | -0.911 | 50.212 | -5.889 | -5.889 | 0.000 | 0.000 | 0.000 | 0.000 |
384 | A | 410 | ILE | 0 | -0.062 | -0.027 | 44.087 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
385 | A | 411 | LEU | 0 | -0.028 | -0.017 | 44.176 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
386 | A | 412 | ALA | 0 | -0.009 | 0.010 | 46.355 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
387 | A | 413 | LYS | 1 | 0.960 | 0.979 | 40.179 | 7.671 | 7.671 | 0.000 | 0.000 | 0.000 | 0.000 |
388 | A | 414 | ARG | 1 | 0.877 | 0.930 | 40.230 | 7.236 | 7.236 | 0.000 | 0.000 | 0.000 | 0.000 |
389 | A | 415 | ARG | 1 | 0.866 | 0.920 | 44.173 | 6.139 | 6.139 | 0.000 | 0.000 | 0.000 | 0.000 |
390 | A | 416 | TRP | 0 | -0.009 | 0.009 | 47.308 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
391 | A | 417 | ILE | 0 | 0.006 | -0.020 | 41.757 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
392 | A | 418 | PHE | 0 | -0.018 | -0.009 | 45.104 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
393 | A | 419 | GLU | -1 | -0.952 | -0.987 | 46.528 | -5.984 | -5.984 | 0.000 | 0.000 | 0.000 | 0.000 |
394 | A | 420 | GLN | 0 | -0.096 | -0.033 | 47.654 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
395 | A | 421 | GLU | -1 | -0.950 | -0.964 | 43.644 | -7.067 | -7.067 | 0.000 | 0.000 | 0.000 | 0.000 |
396 | A | 422 | GLY | 0 | -0.040 | -0.011 | 45.332 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
397 | A | 423 | GLY | 0 | -0.029 | -0.012 | 41.627 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |