FMODB ID: YZNG2
Calculation Name: 4I6J-B-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4I6J
Chain ID: B
UniProt ID: Q9R194
Base Structure: X-ray
Registration Date: 2023-06-22
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 | OptAll |
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 | 394 |
LigandCharge | CYM=-1 |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -6451743.520003 |
---|---|
FMO2-HF: Nuclear repulsion | 6292317.905385 |
FMO2-HF: Total energy | -159425.614619 |
FMO2-MP2: Total energy | -159883.489309 |
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(B:35:ASP)
Summations of interaction energy for
fragment #1(B:35:ASP)
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. |
-57.942 | -55.862 | 13.817 | -7.727 | -8.171 | 0.056 |
Interaction energy analysis for fragmet #1(B:35:ASP)
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 | B | 37 | GLY | 0 | 0.012 | 0.011 | 2.793 | -7.655 | -5.571 | 0.206 | -1.018 | -1.273 | 0.004 |
4 | B | 38 | ASN | 0 | -0.053 | -0.072 | 1.812 | -25.484 | -26.076 | 13.610 | -6.625 | -6.392 | 0.052 |
5 | B | 39 | LEU | 0 | -0.031 | 0.015 | 3.624 | -1.903 | -1.483 | 0.002 | -0.074 | -0.348 | 0.000 |
6 | B | 40 | LEU | 0 | 0.026 | 0.009 | 4.453 | -2.056 | -1.888 | -0.001 | -0.010 | -0.158 | 0.000 |
7 | B | 41 | GLN | 0 | 0.015 | -0.001 | 7.558 | -1.633 | -1.633 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 42 | ASP | -1 | -0.837 | -0.899 | 10.481 | 16.557 | 16.557 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 43 | ILE | 0 | 0.048 | 0.012 | 9.449 | -0.807 | -0.807 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 44 | ILE | 0 | 0.007 | 0.013 | 7.939 | -0.681 | -0.681 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 45 | LEU | 0 | 0.019 | 0.003 | 11.707 | -1.194 | -1.194 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 46 | GLN | 0 | -0.005 | -0.019 | 14.815 | -1.765 | -1.765 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 47 | VAL | 0 | -0.005 | 0.003 | 12.407 | -0.772 | -0.772 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 48 | PHE | 0 | 0.005 | -0.026 | 12.734 | -0.934 | -0.934 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 49 | LYS | 1 | 0.803 | 0.893 | 17.088 | -14.904 | -14.904 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 50 | TYR | 0 | -0.015 | 0.000 | 18.328 | -0.929 | -0.929 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 51 | LEU | 0 | -0.039 | 0.012 | 15.780 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 52 | PRO | 0 | 0.056 | 0.033 | 20.353 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 53 | LEU | 0 | 0.016 | -0.009 | 21.767 | 0.515 | 0.515 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 54 | LEU | 0 | 0.019 | 0.008 | 21.940 | 0.331 | 0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 55 | ASP | -1 | -0.803 | -0.912 | 18.991 | 14.169 | 14.169 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 56 | ARG | 1 | 0.830 | 0.927 | 17.498 | -12.386 | -12.386 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 57 | ALA | 0 | -0.005 | 0.003 | 17.157 | 0.787 | 0.787 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 58 | HIS | 0 | 0.021 | 0.023 | 17.422 | 0.885 | 0.885 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 59 | ALA | 0 | 0.018 | 0.012 | 13.594 | 1.005 | 1.005 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 60 | SER | 0 | -0.094 | -0.067 | 12.802 | 1.396 | 1.396 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 61 | GLN | 0 | -0.001 | 0.001 | 14.193 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 62 | VAL | 0 | -0.024 | 0.009 | 8.479 | 0.510 | 0.510 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 63 | CYS | 0 | -0.035 | 0.008 | 7.545 | 2.456 | 2.456 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 64 | ARG | 1 | 0.995 | 0.989 | 9.732 | -23.078 | -23.078 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 65 | ASN | 0 | 0.008 | 0.004 | 7.159 | -1.877 | -1.877 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 66 | TRP | 0 | 0.060 | -0.008 | 6.509 | -2.850 | -2.850 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 67 | ASN | 0 | -0.087 | -0.040 | 10.544 | -2.144 | -2.144 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 68 | GLN | 0 | -0.054 | -0.039 | 11.728 | -0.971 | -0.971 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 69 | VAL | 0 | 0.023 | 0.018 | 11.882 | -1.027 | -1.027 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 70 | PHE | 0 | 0.013 | 0.015 | 14.773 | -1.137 | -1.137 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 71 | HIS | 0 | -0.005 | 0.012 | 17.434 | -1.157 | -1.157 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 72 | MET | 0 | 0.036 | 0.028 | 16.094 | -0.330 | -0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 73 | PRO | 0 | 0.028 | -0.001 | 19.853 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 74 | ASP | -1 | -0.808 | -0.893 | 20.972 | 12.335 | 12.335 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 75 | LEU | 0 | -0.071 | -0.016 | 17.764 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 76 | TRP | 0 | -0.060 | -0.055 | 21.507 | -0.604 | -0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 77 | ARG | 1 | 0.882 | 0.944 | 24.454 | -11.878 | -11.878 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 78 | CYS | 0 | 0.005 | -0.005 | 28.144 | -0.500 | -0.500 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 79 | PHE | 0 | -0.033 | -0.017 | 28.322 | 0.440 | 0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 80 | GLU | -1 | -0.777 | -0.845 | 31.121 | 8.166 | 8.166 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 81 | PHE | 0 | -0.045 | -0.021 | 33.504 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 82 | GLU | -1 | -0.803 | -0.888 | 35.261 | 7.836 | 7.836 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 83 | LEU | 0 | -0.043 | -0.016 | 37.137 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 84 | ASN | 0 | -0.011 | -0.018 | 38.527 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 85 | GLN | 0 | 0.069 | 0.024 | 41.120 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 86 | PRO | 0 | 0.012 | -0.009 | 41.937 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 87 | ALA | 0 | -0.012 | 0.004 | 44.472 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 88 | THR | 0 | -0.073 | -0.044 | 46.719 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 89 | SER | 0 | -0.018 | 0.008 | 41.856 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 90 | TYR | 0 | 0.010 | 0.004 | 43.133 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 91 | LEU | 0 | -0.024 | -0.003 | 38.661 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 92 | LYS | 1 | 0.915 | 0.943 | 35.377 | -8.416 | -8.416 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 93 | ALA | 0 | 0.044 | 0.054 | 36.817 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 94 | THR | 0 | -0.015 | -0.017 | 31.521 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 95 | HIS | 0 | 0.035 | 0.016 | 30.511 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 96 | PRO | 0 | 0.102 | 0.035 | 32.309 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 97 | GLU | -1 | -0.819 | -0.893 | 30.144 | 9.125 | 9.125 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 98 | LEU | 0 | -0.047 | -0.011 | 26.177 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 99 | ILE | 0 | 0.060 | 0.021 | 29.400 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 100 | LYS | 1 | 0.860 | 0.911 | 32.399 | -8.825 | -8.825 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 101 | GLN | 0 | -0.013 | 0.005 | 24.511 | 0.406 | 0.406 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 102 | ILE | 0 | -0.014 | -0.004 | 27.761 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 103 | ILE | 0 | 0.044 | 0.030 | 29.723 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 104 | LYS | 1 | 0.932 | 0.973 | 29.870 | -9.835 | -9.835 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 105 | ARG | 1 | 0.860 | 0.916 | 21.689 | -12.543 | -12.543 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 106 | HIS | 1 | 0.807 | 0.891 | 23.186 | -11.637 | -11.637 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 107 | SER | 0 | 0.068 | 0.044 | 28.320 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 108 | ASN | 0 | 0.053 | 0.036 | 29.788 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 109 | HIS | 0 | -0.050 | -0.015 | 25.035 | 0.391 | 0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 110 | LEU | 0 | 0.006 | 0.007 | 28.870 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 111 | GLN | 0 | -0.002 | 0.006 | 30.076 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 112 | TYR | 0 | 0.008 | -0.003 | 31.286 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 113 | VAL | 0 | 0.025 | 0.008 | 33.280 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 114 | SER | 0 | -0.043 | -0.042 | 35.694 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 115 | PHE | 0 | 0.013 | 0.001 | 36.941 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 116 | LYS | 1 | 0.821 | 0.909 | 36.663 | -8.419 | -8.419 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 117 | VAL | 0 | 0.019 | 0.013 | 40.724 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 118 | ASP | -1 | -0.723 | -0.825 | 43.581 | 6.779 | 6.779 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 119 | SER | 0 | 0.010 | 0.003 | 45.662 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 120 | SER | 0 | -0.047 | -0.022 | 46.628 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 121 | LYS | 1 | 0.856 | 0.926 | 48.129 | -5.704 | -5.704 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 122 | GLU | -1 | -0.822 | -0.924 | 46.614 | 6.350 | 6.350 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 123 | SER | 0 | -0.083 | -0.059 | 43.869 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 124 | ALA | 0 | 0.042 | 0.022 | 43.913 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 125 | GLU | -1 | -0.899 | -0.960 | 46.117 | 6.247 | 6.247 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 126 | ALA | 0 | 0.015 | 0.008 | 41.413 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 127 | ALA | 0 | 0.000 | -0.011 | 41.451 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 128 | CYS | 0 | -0.037 | -0.011 | 42.320 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 129 | ASP | -1 | -0.852 | -0.920 | 42.726 | 6.934 | 6.934 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 130 | ILE | 0 | -0.067 | -0.028 | 37.047 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 131 | LEU | 0 | -0.009 | -0.010 | 39.398 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 132 | SER | 0 | -0.002 | -0.023 | 41.428 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 133 | GLN | 0 | -0.090 | -0.056 | 38.026 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 134 | LEU | 0 | -0.065 | -0.036 | 36.134 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 135 | VAL | 0 | 0.029 | 0.011 | 38.535 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 136 | ASN | 0 | -0.070 | -0.031 | 34.526 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 137 | CYS | 0 | -0.058 | -0.019 | 34.494 | 0.273 | 0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 138 | SER | 0 | 0.002 | -0.006 | 35.356 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 139 | LEU | 0 | -0.053 | -0.020 | 35.297 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 140 | LYS | 1 | 0.942 | 0.971 | 32.094 | -9.381 | -9.381 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 141 | THR | 0 | -0.090 | -0.055 | 37.048 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 142 | LEU | 0 | 0.055 | 0.039 | 37.889 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 143 | GLY | 0 | -0.023 | -0.015 | 40.051 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 144 | LEU | 0 | -0.010 | -0.012 | 41.043 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 145 | ILE | 0 | 0.015 | 0.009 | 41.071 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 146 | SER | 0 | 0.060 | 0.025 | 44.095 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 147 | THR | 0 | -0.028 | -0.020 | 42.513 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 148 | ALA | 0 | -0.011 | -0.016 | 45.411 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 149 | ARG | 1 | 0.925 | 0.970 | 48.826 | -5.999 | -5.999 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 150 | PRO | 0 | 0.076 | 0.044 | 50.303 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 151 | SER | 0 | 0.001 | -0.018 | 47.857 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 152 | PHE | 0 | 0.029 | -0.008 | 44.587 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 153 | MET | 0 | -0.054 | -0.021 | 50.533 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 154 | ASP | -1 | -0.870 | -0.908 | 52.878 | 5.648 | 5.648 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 155 | LEU | 0 | -0.039 | 0.002 | 48.995 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 156 | PRO | 0 | 0.010 | 0.011 | 53.105 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 157 | LYS | 1 | 0.907 | 0.940 | 54.121 | -5.318 | -5.318 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 158 | SER | 0 | 0.001 | -0.009 | 53.825 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 159 | HIS | 0 | 0.010 | 0.019 | 47.668 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 160 | PHE | 0 | 0.091 | 0.029 | 47.580 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 161 | ILE | 0 | -0.019 | -0.005 | 49.134 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 162 | SER | 0 | -0.009 | 0.008 | 49.016 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 163 | ALA | 0 | 0.006 | 0.009 | 45.431 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 164 | LEU | 0 | 0.003 | -0.009 | 44.902 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 165 | THR | 0 | -0.031 | -0.025 | 45.838 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 166 | VAL | 0 | -0.032 | 0.004 | 42.039 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 167 | VAL | 0 | -0.001 | 0.007 | 40.724 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 168 | PHE | 0 | 0.006 | -0.006 | 42.897 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 169 | VAL | 0 | 0.005 | 0.013 | 45.707 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 170 | ASN | 0 | -0.035 | -0.022 | 40.804 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 171 | SER | 0 | -0.006 | 0.007 | 39.600 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 172 | LYS | 1 | 0.871 | 0.926 | 40.904 | -6.901 | -6.901 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 173 | SER | 0 | -0.024 | -0.022 | 38.647 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 174 | LEU | 0 | -0.017 | 0.005 | 40.128 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 175 | SER | 0 | -0.017 | -0.009 | 40.032 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 176 | SER | 0 | -0.037 | -0.035 | 40.070 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 177 | LEU | 0 | 0.010 | 0.011 | 42.168 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 178 | LYS | 1 | 0.901 | 0.948 | 40.954 | -7.522 | -7.522 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 179 | ILE | 0 | 0.032 | -0.005 | 45.066 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 180 | ASP | -1 | -0.778 | -0.874 | 47.876 | 6.246 | 6.246 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 181 | ASP | -1 | -0.869 | -0.913 | 49.382 | 6.032 | 6.032 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 182 | THR | 0 | -0.004 | -0.005 | 48.928 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 183 | PRO | 0 | 0.010 | 0.002 | 51.230 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 184 | VAL | 0 | 0.003 | 0.003 | 50.872 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 185 | ASP | -1 | -0.775 | -0.876 | 53.765 | 5.455 | 5.455 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 186 | ASP | -1 | -0.714 | -0.823 | 56.174 | 5.275 | 5.275 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 187 | PRO | 0 | -0.046 | -0.028 | 57.502 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 188 | SER | 0 | -0.001 | -0.029 | 52.322 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 189 | LEU | 0 | 0.018 | 0.013 | 52.337 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 190 | LYS | 1 | 0.851 | 0.858 | 53.438 | -5.246 | -5.246 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 191 | VAL | 0 | -0.041 | -0.009 | 50.372 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 192 | LEU | 0 | -0.001 | 0.014 | 47.372 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 193 | VAL | 0 | 0.042 | 0.011 | 49.398 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 194 | ALA | 0 | -0.025 | -0.011 | 51.080 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 195 | ASN | 0 | -0.054 | -0.022 | 46.757 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 196 | ASN | 0 | -0.052 | -0.042 | 44.170 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 197 | SER | 0 | 0.087 | 0.031 | 47.096 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 198 | ASP | -1 | -0.908 | -0.922 | 47.104 | 6.273 | 6.273 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 199 | THR | 0 | -0.143 | -0.085 | 41.687 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 200 | LEU | 0 | 0.039 | 0.025 | 44.195 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 201 | LYS | 1 | 0.820 | 0.909 | 41.379 | -7.339 | -7.339 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 202 | LEU | 0 | -0.062 | -0.018 | 43.026 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 203 | LEU | 0 | 0.039 | 0.023 | 45.839 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 204 | LYS | 1 | 0.792 | 0.901 | 46.344 | -6.655 | -6.655 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 205 | MET | 0 | 0.051 | 0.016 | 49.188 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 206 | SER | 0 | 0.006 | -0.017 | 51.757 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 207 | SER | 0 | -0.037 | -0.034 | 53.294 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 208 | CYS | 0 | -0.002 | 0.009 | 53.278 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 209 | PRO | 0 | 0.014 | -0.004 | 55.792 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 210 | HIS | 0 | -0.102 | -0.053 | 56.777 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 211 | VAL | 0 | -0.025 | 0.002 | 55.732 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 212 | SER | 0 | -0.025 | -0.047 | 59.105 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 213 | PRO | 0 | 0.056 | 0.005 | 61.106 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 214 | ALA | 0 | -0.019 | -0.008 | 62.095 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 215 | GLY | 0 | -0.013 | 0.010 | 59.784 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 216 | ILE | 0 | 0.002 | -0.013 | 56.015 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 217 | LEU | 0 | -0.012 | -0.002 | 57.656 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 218 | CYM | -1 | -0.832 | -0.806 | 58.009 | 5.458 | 5.458 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 219 | VAL | 0 | 0.024 | -0.011 | 52.574 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 220 | ALA | 0 | -0.023 | -0.019 | 54.589 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 221 | ASP | -1 | -0.949 | -0.957 | 56.578 | 5.246 | 5.246 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 222 | GLN | 0 | 0.004 | -0.026 | 55.062 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 223 | CYS | 0 | -0.044 | 0.002 | 50.666 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 224 | HIS | 0 | -0.011 | -0.015 | 52.004 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 225 | GLY | 0 | 0.033 | 0.018 | 48.293 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 226 | LEU | 0 | 0.000 | 0.000 | 47.978 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 227 | ARG | 1 | 0.810 | 0.869 | 44.027 | -6.977 | -6.977 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 228 | GLU | -1 | -0.844 | -0.909 | 45.502 | 6.684 | 6.684 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 229 | LEU | 0 | 0.012 | 0.011 | 49.117 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 230 | ALA | 0 | -0.019 | -0.012 | 50.667 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 231 | LEU | 0 | 0.032 | 0.017 | 52.385 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 232 | ASN | 0 | 0.010 | -0.006 | 55.540 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 233 | TYR | 0 | 0.021 | -0.027 | 58.740 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 234 | HIS | 0 | -0.009 | 0.000 | 61.971 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 235 | LEU | 0 | -0.035 | -0.021 | 58.447 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 236 | LEU | 0 | -0.023 | 0.004 | 59.794 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 237 | SER | 0 | 0.017 | -0.023 | 62.225 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 238 | ASP | -1 | -0.728 | -0.844 | 63.948 | 4.707 | 4.707 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 239 | GLU | -1 | -0.850 | -0.907 | 65.142 | 4.736 | 4.736 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 240 | LEU | 0 | 0.009 | 0.015 | 57.875 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 241 | LEU | 0 | -0.013 | -0.007 | 60.336 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 242 | LEU | 0 | -0.013 | 0.000 | 61.173 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 243 | ALA | 0 | 0.008 | 0.012 | 59.728 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 244 | LEU | 0 | 0.005 | 0.013 | 55.038 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 245 | SER | 0 | -0.079 | -0.068 | 57.458 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 246 | SER | 0 | -0.053 | -0.027 | 59.129 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 247 | GLU | -1 | -0.922 | -0.975 | 58.572 | 5.214 | 5.214 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 248 | LYS | 1 | 0.859 | 0.937 | 56.359 | -5.429 | -5.429 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 249 | HIS | 0 | -0.014 | -0.001 | 53.058 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 250 | VAL | 0 | -0.032 | -0.002 | 48.757 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 251 | ARG | 1 | 0.857 | 0.929 | 51.015 | -5.763 | -5.763 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | B | 252 | LEU | 0 | 0.050 | 0.026 | 50.775 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | B | 253 | GLU | -1 | -0.844 | -0.898 | 45.832 | 6.738 | 6.738 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | B | 254 | HIS | 0 | -0.091 | -0.064 | 48.278 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | B | 255 | LEU | 0 | 0.013 | 0.018 | 50.966 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | B | 256 | ARG | 1 | 0.822 | 0.913 | 51.794 | -5.994 | -5.994 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | B | 257 | ILE | 0 | 0.006 | -0.003 | 53.973 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | B | 258 | ASP | -1 | -0.817 | -0.892 | 54.938 | 5.742 | 5.742 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | B | 259 | VAL | 0 | -0.021 | -0.012 | 58.064 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | B | 260 | VAL | 0 | 0.028 | 0.009 | 59.227 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 261 | SER | 0 | -0.050 | -0.048 | 62.487 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 262 | GLU | -1 | -0.912 | -0.955 | 61.522 | 5.087 | 5.087 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 263 | ASN | 0 | -0.027 | -0.015 | 64.659 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 264 | PRO | 0 | -0.019 | 0.009 | 67.994 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 265 | GLY | 0 | 0.019 | -0.003 | 70.463 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 266 | GLN | 0 | -0.071 | -0.050 | 71.669 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 267 | THR | 0 | -0.034 | -0.005 | 68.198 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | B | 268 | HIS | 0 | 0.000 | -0.005 | 71.686 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | B | 269 | PHE | 0 | -0.023 | -0.007 | 65.535 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 270 | HIS | 0 | 0.015 | 0.010 | 65.832 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 271 | THR | 0 | -0.007 | -0.001 | 69.558 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | B | 272 | ILE | 0 | -0.002 | 0.024 | 65.063 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | B | 273 | GLN | 0 | 0.027 | 0.016 | 68.491 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | B | 274 | LYS | 1 | 0.811 | 0.879 | 68.412 | -4.544 | -4.544 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | B | 275 | SER | 0 | -0.018 | -0.021 | 68.087 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | B | 276 | SER | 0 | -0.037 | -0.043 | 65.669 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | B | 277 | TRP | 0 | 0.072 | 0.027 | 60.228 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | B | 278 | ASP | -1 | -0.809 | -0.899 | 63.403 | 4.738 | 4.738 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | B | 279 | ALA | 0 | -0.073 | -0.043 | 64.372 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | B | 280 | PHE | 0 | 0.062 | 0.042 | 56.052 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | B | 281 | ILE | 0 | -0.010 | -0.011 | 59.243 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | B | 282 | ARG | 1 | 0.880 | 0.949 | 60.211 | -4.748 | -4.748 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | B | 283 | HIS | 0 | 0.000 | 0.025 | 56.406 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | B | 284 | SER | 0 | 0.009 | 0.001 | 54.974 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | B | 285 | PRO | 0 | 0.027 | 0.021 | 56.343 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | B | 286 | LYS | 1 | 0.903 | 0.939 | 51.292 | -6.005 | -6.005 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | B | 287 | VAL | 0 | 0.005 | 0.037 | 52.702 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | B | 288 | ASN | 0 | -0.012 | -0.011 | 49.911 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | B | 289 | LEU | 0 | 0.027 | 0.013 | 53.209 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | B | 290 | VAL | 0 | 0.016 | 0.011 | 51.847 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | B | 291 | MET | 0 | 0.001 | -0.003 | 55.312 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | B | 292 | TYR | 0 | 0.010 | -0.002 | 52.325 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | B | 293 | PHE | 0 | 0.017 | 0.005 | 57.975 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | B | 294 | PHE | 0 | -0.020 | -0.022 | 56.019 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | B | 295 | LEU | 0 | 0.019 | 0.019 | 62.239 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | B | 296 | TYR | 0 | -0.028 | -0.018 | 66.095 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | B | 297 | GLU | -1 | -0.913 | -0.955 | 69.193 | 4.230 | 4.230 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | B | 298 | GLU | -1 | -0.760 | -0.858 | 71.879 | 4.356 | 4.356 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | B | 299 | GLU | -1 | -0.647 | -0.806 | 68.834 | 4.597 | 4.597 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | B | 300 | PHE | 0 | -0.015 | -0.025 | 65.128 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | B | 301 | ASP | -1 | -0.853 | -0.897 | 70.034 | 4.218 | 4.218 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | B | 302 | PRO | 0 | -0.005 | -0.010 | 70.408 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | B | 303 | PHE | 0 | -0.028 | 0.002 | 65.129 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | B | 304 | PHE | 0 | 0.000 | -0.009 | 63.919 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | B | 305 | ARG | 1 | 0.850 | 0.902 | 69.531 | -4.295 | -4.295 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | B | 306 | TYR | 0 | -0.013 | -0.020 | 67.771 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | B | 307 | GLU | -1 | -0.891 | -0.927 | 66.930 | 4.702 | 4.702 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | B | 308 | ILE | 0 | 0.062 | 0.030 | 63.871 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | B | 309 | PRO | 0 | -0.019 | -0.021 | 60.153 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | B | 310 | ALA | 0 | 0.012 | 0.011 | 59.506 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | B | 311 | THR | 0 | -0.016 | 0.000 | 54.146 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | B | 312 | HIS | 0 | 0.010 | 0.002 | 51.171 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | B | 313 | LEU | 0 | -0.011 | -0.006 | 56.094 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | B | 314 | TYR | 0 | 0.013 | 0.022 | 55.844 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | B | 315 | PHE | 0 | 0.007 | -0.005 | 57.992 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | B | 316 | GLY | 0 | 0.046 | 0.016 | 58.902 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | B | 317 | ARG | 1 | 0.799 | 0.880 | 59.710 | -4.851 | -4.851 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | B | 318 | SER | 0 | 0.035 | 0.024 | 63.251 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | B | 319 | VAL | 0 | 0.008 | 0.005 | 64.679 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | B | 320 | SER | 0 | 0.044 | 0.027 | 67.629 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | B | 321 | LYS | 1 | 0.806 | 0.859 | 70.287 | -4.244 | -4.244 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | B | 322 | ASP | -1 | -0.854 | -0.930 | 71.749 | 4.228 | 4.228 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | B | 323 | VAL | 0 | -0.062 | -0.018 | 67.908 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | B | 324 | LEU | 0 | 0.043 | 0.022 | 65.358 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | B | 325 | GLY | 0 | 0.011 | -0.010 | 68.506 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | B | 326 | ARG | 1 | 0.744 | 0.843 | 70.950 | -4.376 | -4.376 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | B | 327 | VAL | 0 | 0.010 | -0.008 | 64.134 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | B | 328 | GLY | 0 | 0.043 | 0.019 | 66.719 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | B | 329 | MET | 0 | -0.056 | -0.030 | 68.000 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | B | 330 | THR | 0 | -0.041 | -0.020 | 67.496 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | B | 331 | CYS | 0 | 0.022 | 0.032 | 62.886 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | B | 332 | PRO | 0 | 0.037 | 0.025 | 63.315 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | B | 333 | ARG | 1 | 0.729 | 0.847 | 55.855 | -5.422 | -5.422 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | B | 334 | LEU | 0 | 0.010 | 0.013 | 58.266 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | B | 335 | VAL | 0 | -0.044 | -0.016 | 52.921 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | B | 336 | GLU | -1 | -0.915 | -0.970 | 52.086 | 6.086 | 6.086 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | B | 337 | LEU | 0 | 0.008 | 0.006 | 55.885 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | B | 338 | VAL | 0 | -0.002 | 0.001 | 54.691 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | B | 339 | VAL | 0 | -0.005 | -0.008 | 58.128 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | B | 340 | CYS | 0 | -0.044 | -0.009 | 59.242 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | B | 341 | ALA | 0 | 0.053 | 0.028 | 60.799 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | B | 342 | ASN | 0 | -0.087 | -0.069 | 64.652 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | B | 343 | GLY | 0 | 0.008 | 0.012 | 67.988 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | B | 344 | LEU | 0 | 0.008 | 0.021 | 71.196 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | B | 345 | ARG | 1 | 0.920 | 0.936 | 72.986 | -4.167 | -4.167 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | B | 346 | PRO | 0 | 0.046 | 0.045 | 71.849 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | B | 347 | LEU | 0 | 0.026 | 0.006 | 67.295 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | B | 348 | ASP | -1 | -0.792 | -0.865 | 69.934 | 4.459 | 4.459 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | B | 349 | GLU | -1 | -0.854 | -0.921 | 70.942 | 4.210 | 4.210 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | B | 350 | GLU | -1 | -0.825 | -0.887 | 68.940 | 4.368 | 4.368 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | B | 351 | LEU | 0 | 0.037 | 0.012 | 64.319 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | B | 352 | ILE | 0 | 0.038 | 0.020 | 66.718 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | B | 353 | ARG | 1 | 0.814 | 0.918 | 68.795 | -4.362 | -4.362 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | B | 354 | ILE | 0 | 0.004 | 0.000 | 63.192 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | B | 355 | ALA | 0 | -0.011 | -0.007 | 63.995 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | B | 356 | GLU | -1 | -0.874 | -0.908 | 65.061 | 4.632 | 4.632 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | B | 357 | ARG | 1 | 0.868 | 0.930 | 66.647 | -4.550 | -4.550 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | B | 358 | CYS | 0 | -0.048 | 0.002 | 62.054 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | B | 359 | LYS | 1 | 0.772 | 0.847 | 61.827 | -4.649 | -4.649 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | B | 360 | ASN | 0 | -0.032 | -0.019 | 56.031 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | B | 361 | LEU | 0 | -0.029 | 0.016 | 56.850 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | B | 362 | SER | 0 | -0.009 | -0.018 | 53.556 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | B | 363 | ALA | 0 | -0.031 | -0.017 | 52.669 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | B | 364 | ILE | 0 | 0.001 | -0.005 | 54.766 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | B | 365 | GLY | 0 | 0.025 | 0.000 | 56.829 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | B | 366 | LEU | 0 | -0.009 | -0.008 | 58.135 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | B | 367 | GLY | 0 | 0.064 | 0.028 | 60.500 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | B | 368 | GLU | -1 | -0.891 | -0.934 | 62.083 | 4.819 | 4.819 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | B | 369 | CYS | 0 | -0.078 | -0.043 | 64.907 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | B | 370 | GLU | -1 | -0.849 | -0.919 | 67.737 | 4.365 | 4.365 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | B | 371 | VAL | 0 | -0.008 | -0.014 | 66.298 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | B | 372 | SER | 0 | -0.034 | -0.031 | 69.376 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | B | 373 | CYS | 0 | -0.016 | -0.001 | 68.435 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | B | 374 | SER | 0 | -0.055 | -0.062 | 68.747 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | B | 375 | ALA | 0 | 0.046 | 0.037 | 70.096 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | B | 376 | PHE | 0 | 0.021 | 0.020 | 61.122 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | B | 377 | VAL | 0 | -0.007 | -0.016 | 65.380 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | B | 378 | GLU | -1 | -1.001 | -0.992 | 66.212 | 4.438 | 4.438 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | B | 379 | PHE | 0 | 0.026 | 0.000 | 61.593 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | B | 380 | VAL | 0 | 0.014 | 0.002 | 60.434 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | B | 381 | LYS | 1 | 0.845 | 0.915 | 62.568 | -4.664 | -4.664 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | B | 382 | MET | 0 | -0.063 | -0.008 | 64.683 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | B | 383 | CYS | 0 | -0.104 | -0.040 | 60.505 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | B | 384 | GLY | 0 | 0.074 | 0.030 | 59.571 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | B | 385 | GLY | 0 | -0.027 | -0.011 | 56.005 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | B | 386 | ARG | 1 | 0.845 | 0.929 | 54.793 | -5.155 | -5.155 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | B | 387 | LEU | 0 | 0.002 | 0.009 | 54.875 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | B | 388 | SER | 0 | -0.003 | 0.004 | 50.066 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | B | 389 | GLN | 0 | -0.057 | -0.032 | 47.995 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | B | 390 | LEU | 0 | 0.019 | 0.005 | 52.896 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | B | 391 | SER | 0 | -0.092 | -0.038 | 53.942 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | B | 392 | ILE | 0 | -0.005 | -0.015 | 56.056 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | B | 393 | MET | 0 | 0.008 | 0.030 | 56.560 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | B | 394 | GLU | -1 | -0.913 | -0.967 | 60.429 | 4.978 | 4.978 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | B | 395 | GLU | -1 | -0.894 | -0.960 | 62.662 | 4.972 | 4.972 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | B | 396 | VAL | 0 | -0.046 | -0.011 | 63.400 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | B | 397 | LEU | 0 | -0.058 | -0.027 | 63.023 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | B | 398 | ILE | 0 | 0.053 | 0.022 | 67.249 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | B | 399 | PRO | 0 | -0.016 | -0.019 | 70.683 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | B | 400 | ASP | -1 | -0.746 | -0.861 | 72.039 | 4.292 | 4.292 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | B | 401 | GLN | 0 | -0.051 | -0.035 | 75.018 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | B | 402 | LYS | 1 | 0.821 | 0.924 | 72.969 | -4.332 | -4.332 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | B | 403 | TYR | 0 | -0.072 | -0.055 | 68.910 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | B | 404 | SER | 0 | 0.052 | 0.008 | 69.913 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | B | 405 | LEU | 0 | 0.098 | 0.018 | 64.703 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | B | 406 | GLU | -1 | -0.884 | -0.938 | 63.248 | 5.075 | 5.075 | 0.000 | 0.000 | 0.000 | 0.000 |
373 | B | 407 | GLN | 0 | -0.036 | 0.000 | 64.625 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
374 | B | 408 | ILE | 0 | 0.038 | 0.015 | 63.283 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
375 | B | 409 | HIS | 1 | 0.920 | 0.992 | 59.070 | -5.142 | -5.142 | 0.000 | 0.000 | 0.000 | 0.000 |
376 | B | 410 | TRP | 0 | 0.015 | 0.023 | 58.540 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
377 | B | 411 | GLU | -1 | -0.786 | -0.873 | 61.822 | 4.813 | 4.813 | 0.000 | 0.000 | 0.000 | 0.000 |
378 | B | 412 | VAL | 0 | 0.024 | 0.010 | 58.990 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
379 | B | 413 | SER | 0 | 0.011 | -0.007 | 57.255 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
380 | B | 414 | LYS | 1 | 0.809 | 0.907 | 57.326 | -4.906 | -4.906 | 0.000 | 0.000 | 0.000 | 0.000 |
381 | B | 415 | HIS | 0 | -0.033 | -0.035 | 59.108 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
382 | B | 416 | LEU | 0 | 0.000 | 0.019 | 55.530 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
383 | B | 417 | GLY | 0 | -0.030 | -0.005 | 54.911 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
384 | B | 418 | ARG | 1 | 0.804 | 0.892 | 50.782 | -5.826 | -5.826 | 0.000 | 0.000 | 0.000 | 0.000 |
385 | B | 419 | VAL | 0 | -0.019 | -0.014 | 52.522 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
386 | B | 420 | TRP | 0 | 0.000 | -0.014 | 53.297 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
387 | B | 421 | PHE | 0 | -0.016 | -0.029 | 55.324 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
388 | B | 422 | PRO | 0 | 0.026 | 0.033 | 56.858 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
389 | B | 423 | ASP | -1 | -0.827 | -0.888 | 54.320 | 5.808 | 5.808 | 0.000 | 0.000 | 0.000 | 0.000 |
390 | B | 424 | MET | 0 | 0.000 | -0.009 | 56.271 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
391 | B | 425 | MET | 0 | 0.028 | 0.007 | 55.886 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
392 | B | 426 | PRO | 0 | -0.030 | -0.002 | 55.284 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
393 | B | 427 | THR | 0 | 0.034 | 0.011 | 57.925 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
394 | B | 428 | TRP | 0 | -0.062 | -0.027 | 58.074 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |