FMODB ID: G6QQ1
Calculation Name: 5HQP-C-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5HQP
Chain ID: C
UniProt ID: Q9BS26
Base Structure: X-ray
Registration Date: 2023-06-21
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 | 322 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -4979655.660256 |
---|---|
FMO2-HF: Nuclear repulsion | 4846391.043643 |
FMO2-HF: Total energy | -133264.616613 |
FMO2-MP2: Total energy | -133650.722861 |
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(C:1:GLU)
Summations of interaction energy for
fragment #1(C:1:GLU)
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. |
167.165 | 173.746 | 0.48 | -2.768 | -4.291 | 0.016 |
Interaction energy analysis for fragmet #1(C:1:GLU)
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 | C | 3 | THR | 0 | 0.007 | -0.001 | 2.955 | -0.782 | 1.775 | 0.267 | -0.975 | -1.849 | 0.001 |
4 | C | 4 | SER | 0 | -0.026 | -0.024 | 4.911 | -1.274 | -1.127 | -0.001 | -0.004 | -0.141 | 0.000 |
5 | C | 5 | LEU | 0 | -0.019 | 0.001 | 7.000 | -1.369 | -1.369 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | C | 6 | ASP | -1 | -0.839 | -0.925 | 10.312 | 21.212 | 21.212 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | C | 7 | THR | 0 | -0.034 | -0.054 | 13.586 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | C | 8 | GLU | -1 | -0.972 | -0.978 | 15.782 | 14.263 | 14.263 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | C | 9 | ASN | 0 | -0.025 | -0.017 | 11.569 | 0.442 | 0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | C | 10 | ILE | 0 | -0.064 | -0.027 | 13.472 | 0.621 | 0.621 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | C | 11 | ASP | -1 | -0.787 | -0.862 | 14.598 | 14.911 | 14.911 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | C | 12 | GLU | -1 | -0.873 | -0.945 | 14.525 | 18.461 | 18.461 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | C | 13 | ILE | 0 | 0.013 | 0.013 | 9.433 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | C | 14 | LEU | 0 | -0.044 | -0.017 | 12.273 | 0.669 | 0.669 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | C | 15 | ASN | 0 | -0.030 | -0.032 | 14.800 | -0.690 | -0.690 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | C | 16 | ASN | 0 | -0.084 | -0.047 | 15.041 | -1.478 | -1.478 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | C | 17 | ALA | 0 | 0.005 | 0.025 | 12.160 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | C | 18 | ASP | -1 | -0.873 | -0.947 | 13.798 | 14.341 | 14.341 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | C | 19 | VAL | 0 | -0.064 | -0.039 | 12.986 | -0.807 | -0.807 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | C | 20 | ALA | 0 | 0.038 | 0.023 | 11.025 | 1.466 | 1.466 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | C | 21 | LEU | 0 | -0.031 | 0.008 | 10.826 | -1.626 | -1.626 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | C | 22 | VAL | 0 | 0.019 | 0.003 | 10.407 | 2.700 | 2.700 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | C | 23 | ASN | 0 | 0.006 | -0.015 | 9.502 | -4.460 | -4.460 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | C | 24 | PHE | 0 | 0.027 | 0.012 | 11.672 | 1.254 | 1.254 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | C | 25 | TYR | 0 | -0.045 | -0.055 | 10.021 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | C | 26 | ALA | 0 | 0.080 | 0.045 | 14.359 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | C | 27 | ASP | -1 | -0.758 | -0.861 | 12.628 | 24.624 | 24.624 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | C | 28 | TRP | 0 | -0.082 | -0.043 | 15.514 | -0.395 | -0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | C | 29 | CYS | 0 | -0.073 | -0.013 | 18.020 | -0.995 | -0.995 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | C | 30 | ARG | 1 | 0.982 | 0.975 | 17.228 | -13.668 | -13.668 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | C | 31 | PHE | 0 | 0.012 | -0.025 | 17.087 | 0.621 | 0.621 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | C | 32 | SER | 0 | 0.001 | -0.013 | 13.539 | 0.426 | 0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | C | 33 | GLN | 0 | -0.037 | -0.017 | 12.596 | 2.650 | 2.650 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | C | 34 | MET | 0 | -0.102 | -0.057 | 12.781 | 0.669 | 0.669 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | C | 35 | LEU | 0 | -0.031 | -0.005 | 11.816 | -0.523 | -0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | C | 36 | HIS | 0 | -0.012 | -0.008 | 7.560 | 3.261 | 3.261 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | C | 37 | PRO | 0 | 0.071 | 0.037 | 7.776 | 2.740 | 2.740 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | C | 38 | ILE | 0 | -0.056 | -0.018 | 9.284 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | C | 39 | PHE | 0 | -0.012 | -0.024 | 6.962 | -1.763 | -1.763 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | C | 40 | GLU | -1 | -0.788 | -0.883 | 3.709 | 53.260 | 53.855 | 0.007 | -0.231 | -0.370 | 0.001 |
41 | C | 41 | GLU | -1 | -0.897 | -0.955 | 5.962 | 23.592 | 23.592 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | C | 42 | ALA | 0 | -0.043 | -0.033 | 8.566 | -1.836 | -1.836 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | C | 43 | SER | 0 | 0.010 | 0.011 | 3.098 | -2.346 | -2.035 | 0.011 | -0.130 | -0.191 | 0.000 |
44 | C | 44 | ASP | -1 | -0.902 | -0.949 | 3.583 | 43.292 | 43.937 | 0.011 | -0.225 | -0.432 | -0.001 |
45 | C | 45 | VAL | 0 | -0.071 | -0.045 | 5.637 | -2.816 | -2.816 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | C | 46 | ILE | 0 | -0.019 | -0.001 | 7.958 | -2.107 | -2.107 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | C | 47 | LYS | 1 | 0.800 | 0.886 | 4.052 | -32.877 | -32.743 | -0.001 | -0.019 | -0.114 | 0.000 |
48 | C | 48 | GLU | -1 | -0.993 | -0.997 | 6.619 | 18.880 | 18.880 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | C | 49 | GLU | -1 | -0.829 | -0.890 | 9.557 | 16.180 | 16.180 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | C | 50 | PHE | 0 | -0.033 | -0.002 | 10.453 | -1.381 | -1.381 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | C | 51 | PRO | 0 | -0.005 | 0.005 | 7.895 | -0.558 | -0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | C | 52 | ASN | 0 | -0.058 | -0.057 | 9.990 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | C | 53 | GLU | -1 | -0.886 | -0.929 | 9.000 | 20.092 | 20.092 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | C | 54 | ASN | 0 | 0.024 | 0.007 | 8.990 | 2.846 | 2.846 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | C | 55 | GLN | 0 | -0.009 | 0.001 | 11.653 | -1.114 | -1.114 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | C | 56 | VAL | 0 | 0.043 | 0.008 | 9.161 | -0.922 | -0.922 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | C | 57 | VAL | 0 | -0.011 | 0.007 | 7.049 | 2.098 | 2.098 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | C | 58 | PHE | 0 | 0.031 | 0.015 | 5.316 | -2.537 | -2.537 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | C | 59 | ALA | 0 | 0.020 | 0.004 | 6.198 | 3.836 | 3.836 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | C | 60 | ARG | 1 | 0.799 | 0.881 | 2.748 | -70.622 | -68.430 | 0.186 | -1.184 | -1.194 | 0.015 |
61 | C | 61 | VAL | 0 | 0.029 | 0.013 | 8.983 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | C | 62 | ASP | -1 | -0.776 | -0.872 | 11.887 | 21.842 | 21.842 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | C | 63 | CYS | 0 | -0.045 | -0.034 | 13.327 | -1.413 | -1.413 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | C | 64 | ASP | -1 | -0.840 | -0.905 | 16.509 | 15.953 | 15.953 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | C | 65 | GLN | 0 | -0.072 | -0.039 | 14.742 | -1.408 | -1.408 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | C | 66 | HIS | 0 | -0.017 | -0.007 | 12.798 | -1.270 | -1.270 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | C | 67 | SER | 0 | 0.055 | 0.020 | 17.504 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | C | 68 | ASP | -1 | -0.845 | -0.911 | 19.360 | 15.296 | 15.296 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | C | 69 | ILE | 0 | 0.011 | 0.011 | 15.035 | -0.458 | -0.458 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | C | 70 | ALA | 0 | 0.012 | -0.002 | 18.748 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | C | 71 | GLN | 0 | -0.051 | -0.027 | 19.819 | -0.484 | -0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | C | 72 | ARG | 1 | 0.789 | 0.875 | 19.785 | -15.344 | -15.344 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | C | 73 | TYR | 0 | 0.009 | -0.007 | 17.829 | -0.570 | -0.570 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | C | 74 | ARG | 1 | 0.833 | 0.903 | 21.609 | -11.921 | -11.921 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | C | 75 | ILE | 0 | -0.050 | -0.013 | 18.463 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | C | 76 | SER | 0 | 0.000 | 0.005 | 21.647 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | C | 77 | LYS | 1 | 0.789 | 0.882 | 21.706 | -13.603 | -13.603 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | C | 78 | TYR | 0 | 0.025 | 0.028 | 17.674 | 0.563 | 0.563 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | C | 79 | PRO | 0 | -0.022 | -0.010 | 14.675 | -0.805 | -0.805 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | C | 80 | THR | 0 | -0.013 | -0.022 | 16.280 | -1.006 | -1.006 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | C | 81 | LEU | 0 | -0.003 | 0.022 | 12.477 | 0.964 | 0.964 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | C | 82 | LYS | 1 | 0.870 | 0.938 | 15.361 | -16.269 | -16.269 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | C | 83 | LEU | 0 | 0.043 | 0.025 | 14.324 | 1.149 | 1.149 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | C | 84 | PHE | 0 | 0.002 | 0.004 | 15.215 | -1.182 | -1.182 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | C | 85 | ARG | 1 | 0.849 | 0.899 | 15.758 | -13.479 | -13.479 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | C | 86 | ASN | 0 | 0.019 | 0.014 | 16.694 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | C | 87 | GLY | 0 | 0.047 | 0.043 | 17.507 | -0.780 | -0.780 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | C | 88 | MET | 0 | -0.082 | -0.040 | 19.128 | -0.268 | -0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | C | 89 | MET | 0 | 0.001 | 0.023 | 18.670 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | C | 90 | MET | 0 | -0.038 | -0.019 | 19.650 | -1.183 | -1.183 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | C | 91 | LYS | 1 | 0.904 | 0.940 | 21.981 | -11.822 | -11.822 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | C | 92 | ARG | 1 | 0.862 | 0.921 | 23.308 | -11.204 | -11.204 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | C | 93 | GLU | -1 | -0.814 | -0.897 | 20.413 | 14.829 | 14.829 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | C | 94 | TYR | 0 | -0.030 | -0.027 | 17.401 | -0.754 | -0.754 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | C | 95 | ARG | 1 | 0.944 | 0.973 | 19.345 | -11.507 | -11.507 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | C | 96 | GLY | 0 | -0.010 | -0.004 | 20.566 | -0.653 | -0.653 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | C | 97 | GLN | 0 | 0.016 | 0.015 | 20.305 | 0.713 | 0.713 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | C | 98 | ARG | 1 | 0.950 | 0.987 | 16.469 | -16.636 | -16.636 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | C | 99 | SER | 0 | -0.019 | -0.035 | 16.407 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | C | 100 | VAL | 0 | 0.088 | 0.051 | 11.593 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | C | 101 | LYS | 1 | 0.899 | 0.938 | 13.679 | -14.598 | -14.598 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | C | 102 | ALA | 0 | -0.036 | -0.004 | 16.128 | -0.367 | -0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | C | 103 | LEU | 0 | 0.015 | 0.009 | 11.994 | -0.434 | -0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | C | 104 | ALA | 0 | 0.069 | 0.035 | 12.355 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | C | 105 | ASP | -1 | -0.819 | -0.902 | 13.465 | 14.707 | 14.707 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | C | 106 | TYR | 0 | -0.041 | -0.018 | 15.339 | -0.623 | -0.623 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | C | 107 | ILE | 0 | 0.029 | 0.012 | 11.339 | -0.552 | -0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | C | 108 | ARG | 1 | 0.831 | 0.884 | 14.168 | -17.667 | -17.667 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | C | 109 | GLN | 0 | -0.029 | -0.008 | 16.773 | -0.412 | -0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | C | 110 | GLN | 0 | -0.060 | -0.028 | 17.044 | -0.857 | -0.857 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | C | 111 | LYS | 1 | 0.912 | 0.971 | 14.235 | -16.198 | -16.198 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | C | 112 | SER | 0 | -0.083 | -0.024 | 17.843 | -0.489 | -0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | C | 113 | ASP | -1 | -0.728 | -0.861 | 21.263 | 10.606 | 10.606 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | C | 114 | PRO | 0 | -0.087 | -0.037 | 24.028 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | C | 115 | ILE | 0 | -0.048 | -0.012 | 26.701 | -0.431 | -0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | C | 116 | GLN | 0 | -0.023 | -0.015 | 29.712 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | C | 117 | GLU | -1 | -0.815 | -0.879 | 32.291 | 8.116 | 8.116 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | C | 118 | ILE | 0 | -0.041 | -0.023 | 34.376 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | C | 119 | ARG | 1 | 0.788 | 0.864 | 36.002 | -7.830 | -7.830 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | C | 120 | ASP | -1 | -0.871 | -0.951 | 41.064 | 6.699 | 6.699 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | C | 121 | LEU | 0 | -0.011 | 0.002 | 43.064 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | C | 122 | ALA | 0 | 0.013 | 0.007 | 42.560 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | C | 123 | GLU | -1 | -0.871 | -0.901 | 41.723 | 6.647 | 6.647 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | C | 124 | ILE | 0 | 0.014 | -0.016 | 41.262 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | C | 125 | THR | 0 | -0.092 | -0.065 | 44.034 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | C | 126 | THR | 0 | -0.071 | -0.047 | 45.353 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | C | 127 | LEU | 0 | 0.037 | 0.038 | 39.971 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | C | 128 | ASP | -1 | -0.824 | -0.889 | 42.022 | 7.000 | 7.000 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | C | 129 | ARG | 1 | 0.872 | 0.942 | 44.022 | -6.478 | -6.478 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | C | 130 | SER | 0 | -0.030 | -0.024 | 41.093 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | C | 131 | LYS | 1 | 0.814 | 0.898 | 32.745 | -8.840 | -8.840 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | C | 132 | ARG | 1 | 0.799 | 0.896 | 35.155 | -8.695 | -8.695 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | C | 133 | ASN | 0 | 0.023 | 0.003 | 36.938 | 0.379 | 0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | C | 134 | ILE | 0 | -0.005 | -0.012 | 33.653 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | C | 135 | ILE | 0 | 0.003 | 0.017 | 35.604 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | C | 136 | GLY | 0 | 0.011 | -0.003 | 35.724 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | C | 137 | TYR | 0 | -0.011 | -0.004 | 36.642 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | C | 138 | PHE | 0 | 0.031 | -0.007 | 33.602 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | C | 139 | GLU | -1 | -0.818 | -0.898 | 36.992 | 7.236 | 7.236 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | C | 140 | GLN | 0 | -0.084 | -0.046 | 34.131 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | C | 141 | LYS | 1 | 0.826 | 0.904 | 30.907 | -8.231 | -8.231 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | C | 142 | ASP | -1 | -0.854 | -0.903 | 28.798 | 10.220 | 10.220 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | C | 143 | SER | 0 | -0.005 | -0.022 | 30.445 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | C | 144 | ASP | -1 | -0.827 | -0.912 | 29.392 | 9.796 | 9.796 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | C | 145 | ASN | 0 | -0.079 | -0.055 | 29.977 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | C | 146 | TYR | 0 | -0.023 | -0.022 | 27.572 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | C | 147 | ARG | 1 | 0.842 | 0.887 | 25.178 | -10.086 | -10.086 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | C | 148 | VAL | 0 | -0.039 | -0.001 | 26.126 | 0.414 | 0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | C | 149 | PHE | 0 | 0.012 | -0.011 | 27.956 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | C | 150 | GLU | -1 | -0.883 | -0.939 | 22.703 | 12.139 | 12.139 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | C | 151 | ARG | 1 | 0.920 | 0.964 | 21.477 | -12.033 | -12.033 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | C | 152 | VAL | 0 | -0.054 | -0.029 | 24.676 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | C | 153 | ALA | 0 | 0.038 | 0.020 | 27.114 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | C | 154 | ASN | 0 | -0.047 | -0.039 | 20.889 | 0.663 | 0.663 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | C | 155 | ILE | 0 | -0.047 | -0.023 | 22.476 | 0.357 | 0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | C | 156 | LEU | 0 | -0.022 | -0.014 | 24.830 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | C | 157 | HIS | 1 | 0.885 | 0.946 | 22.924 | -12.148 | -12.148 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | C | 158 | ASP | -1 | -0.828 | -0.878 | 26.655 | 11.169 | 11.169 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | C | 159 | ASP | -1 | -0.845 | -0.893 | 29.273 | 9.057 | 9.057 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | C | 160 | CYS | 0 | -0.093 | -0.030 | 31.915 | -0.468 | -0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | C | 161 | ALA | 0 | 0.011 | 0.017 | 32.054 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | C | 162 | PHE | 0 | 0.051 | 0.020 | 30.424 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | C | 163 | LEU | 0 | -0.010 | 0.001 | 32.378 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | C | 164 | SER | 0 | 0.017 | -0.008 | 32.728 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | C | 165 | ALA | 0 | 0.048 | 0.024 | 35.163 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | C | 166 | PHE | 0 | -0.099 | -0.043 | 37.648 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | C | 167 | GLY | 0 | 0.035 | 0.009 | 40.297 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | C | 168 | ASP | -1 | -0.892 | -0.926 | 43.002 | 6.560 | 6.560 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | C | 169 | VAL | 0 | -0.080 | -0.033 | 43.617 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | C | 178 | ASP | -1 | -0.749 | -0.855 | 35.870 | 8.123 | 8.123 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | C | 179 | ASN | 0 | -0.076 | -0.050 | 38.944 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | C | 180 | ILE | 0 | 0.014 | 0.019 | 35.143 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | C | 181 | ILE | 0 | -0.028 | -0.009 | 38.564 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | C | 182 | TYR | 0 | -0.042 | -0.046 | 37.658 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | C | 183 | LYS | 1 | 0.878 | 0.906 | 40.215 | -6.822 | -6.822 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | C | 184 | PRO | 0 | 0.025 | 0.008 | 41.242 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | C | 185 | PRO | 0 | 0.047 | 0.033 | 41.087 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | C | 186 | GLY | 0 | -0.078 | -0.057 | 43.616 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | C | 187 | HIS | 0 | 0.054 | 0.041 | 47.008 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | C | 188 | SER | 0 | -0.037 | -0.025 | 49.597 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | C | 189 | ALA | 0 | 0.014 | 0.018 | 47.383 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | C | 190 | PRO | 0 | -0.026 | -0.006 | 47.584 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | C | 191 | ASP | -1 | -0.808 | -0.909 | 44.683 | 6.835 | 6.835 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | C | 192 | MET | 0 | -0.111 | -0.053 | 42.648 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | C | 193 | VAL | 0 | 0.083 | 0.032 | 42.427 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | C | 194 | TYR | 0 | -0.027 | -0.017 | 35.690 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | C | 195 | LEU | 0 | -0.027 | -0.020 | 40.972 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | C | 196 | GLY | 0 | 0.007 | 0.009 | 39.007 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | C | 197 | ALA | 0 | -0.002 | -0.015 | 36.745 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | C | 198 | MET | 0 | 0.013 | 0.019 | 34.438 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | C | 199 | THR | 0 | 0.044 | 0.030 | 32.388 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | C | 200 | ASN | 0 | -0.058 | -0.031 | 31.414 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | C | 201 | PHE | 0 | 0.066 | 0.026 | 25.598 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | C | 202 | ASP | -1 | -0.804 | -0.890 | 28.556 | 10.231 | 10.231 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | C | 203 | VAL | 0 | -0.011 | -0.016 | 30.756 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | C | 204 | THR | 0 | 0.019 | 0.021 | 32.088 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | C | 205 | TYR | 0 | 0.035 | 0.017 | 27.662 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | C | 206 | ASN | 0 | -0.053 | -0.046 | 31.078 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | C | 207 | TRP | 0 | -0.008 | 0.002 | 33.659 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | C | 208 | ILE | 0 | 0.058 | 0.024 | 32.740 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | C | 209 | GLN | 0 | 0.035 | 0.018 | 30.385 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | C | 210 | ASP | -1 | -0.890 | -0.928 | 33.246 | 7.717 | 7.717 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | C | 211 | LYS | 1 | 0.778 | 0.888 | 36.962 | -7.861 | -7.861 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | C | 212 | CYS | 0 | -0.060 | -0.011 | 33.028 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | C | 213 | VAL | 0 | 0.050 | 0.016 | 31.791 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | C | 214 | PRO | 0 | 0.000 | 0.001 | 34.968 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | C | 215 | LEU | 0 | -0.010 | 0.007 | 37.082 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | C | 216 | VAL | 0 | 0.061 | 0.036 | 38.344 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | C | 217 | ARG | 1 | 0.843 | 0.909 | 39.026 | -7.633 | -7.633 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | C | 218 | GLU | -1 | -0.886 | -0.945 | 40.679 | 6.903 | 6.903 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | C | 219 | ILE | 0 | -0.011 | 0.024 | 38.049 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | C | 220 | THR | 0 | -0.067 | -0.075 | 40.812 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | C | 221 | PHE | 0 | -0.045 | -0.029 | 39.846 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | C | 222 | GLU | -1 | -0.798 | -0.870 | 40.067 | 7.785 | 7.785 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | C | 223 | ASN | 0 | -0.029 | -0.019 | 37.006 | 0.293 | 0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | C | 224 | GLY | 0 | 0.040 | 0.006 | 35.900 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | C | 225 | GLU | -1 | -0.899 | -0.944 | 33.709 | 8.855 | 8.855 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | C | 226 | GLU | -1 | -0.932 | -0.954 | 30.198 | 10.517 | 10.517 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | C | 227 | LEU | 0 | 0.013 | -0.005 | 31.110 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | C | 228 | THR | 0 | -0.068 | -0.048 | 32.597 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | C | 229 | GLU | -1 | -0.877 | -0.917 | 26.592 | 11.982 | 11.982 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | C | 230 | GLU | -1 | -0.882 | -0.931 | 26.996 | 10.808 | 10.808 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | C | 231 | GLY | 0 | 0.001 | 0.000 | 27.391 | 0.322 | 0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | C | 232 | LEU | 0 | -0.065 | -0.013 | 28.432 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | C | 233 | PRO | 0 | -0.004 | -0.003 | 30.970 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | C | 234 | PHE | 0 | 0.038 | 0.018 | 34.083 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | C | 235 | LEU | 0 | -0.029 | -0.016 | 37.173 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | C | 236 | ILE | 0 | -0.008 | 0.000 | 39.892 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | C | 237 | LEU | 0 | 0.003 | 0.012 | 42.940 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | C | 238 | PHE | 0 | 0.033 | 0.008 | 44.199 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | C | 239 | HIS | 1 | 0.828 | 0.898 | 48.321 | -6.526 | -6.526 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | C | 240 | MET | 0 | 0.008 | 0.014 | 51.130 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | C | 241 | LYS | 1 | 0.807 | 0.894 | 51.964 | -5.829 | -5.829 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | C | 242 | GLU | -1 | -0.867 | -0.937 | 53.221 | 5.650 | 5.650 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | C | 243 | ASP | -1 | -0.818 | -0.874 | 54.175 | 5.925 | 5.925 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | C | 244 | THR | 0 | -0.003 | -0.017 | 52.696 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | C | 245 | GLU | -1 | -0.908 | -0.949 | 52.444 | 5.679 | 5.679 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | C | 246 | SER | 0 | -0.022 | -0.056 | 52.260 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | C | 247 | LEU | 0 | 0.019 | 0.006 | 46.024 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | C | 248 | GLU | -1 | -0.892 | -0.932 | 48.134 | 6.123 | 6.123 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | C | 249 | ILE | 0 | 0.002 | 0.008 | 49.557 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | C | 250 | PHE | 0 | -0.007 | -0.007 | 42.791 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | C | 251 | GLN | 0 | -0.011 | -0.023 | 44.065 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | C | 252 | ASN | 0 | -0.035 | -0.029 | 44.825 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | C | 253 | GLU | -1 | -0.795 | -0.877 | 46.517 | 6.570 | 6.570 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | C | 254 | VAL | 0 | 0.012 | -0.003 | 41.374 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | C | 255 | ALA | 0 | -0.008 | -0.004 | 41.865 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | C | 256 | ARG | 1 | 0.797 | 0.891 | 42.843 | -6.297 | -6.297 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | C | 257 | GLN | 0 | -0.054 | -0.038 | 43.505 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | C | 258 | LEU | 0 | -0.022 | -0.014 | 39.116 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | C | 259 | ILE | 0 | 0.021 | 0.028 | 37.598 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | C | 260 | SER | 0 | -0.049 | -0.053 | 35.020 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | C | 261 | GLU | -1 | -0.821 | -0.885 | 33.489 | 9.391 | 9.391 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | C | 262 | LYS | 1 | 0.803 | 0.905 | 33.183 | -8.806 | -8.806 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | C | 263 | GLY | 0 | -0.008 | 0.000 | 29.814 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | C | 264 | THR | 0 | -0.060 | -0.043 | 28.953 | 0.523 | 0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | C | 265 | ILE | 0 | -0.034 | -0.011 | 30.685 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | C | 266 | ASN | 0 | -0.020 | -0.009 | 33.046 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | C | 267 | PHE | 0 | -0.017 | -0.005 | 35.319 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | C | 268 | LEU | 0 | -0.001 | -0.006 | 36.819 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | C | 269 | HIS | 0 | -0.022 | -0.005 | 40.919 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | C | 270 | ALA | 0 | 0.068 | 0.034 | 43.979 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | C | 271 | ASP | -1 | -0.719 | -0.847 | 45.901 | 6.130 | 6.130 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | C | 272 | CYS | 0 | -0.160 | -0.027 | 49.174 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | C | 273 | ASP | -1 | -0.796 | -0.884 | 50.936 | 6.014 | 6.014 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | C | 274 | LYS | 1 | 0.819 | 0.894 | 48.199 | -6.277 | -6.277 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | C | 275 | PHE | 0 | 0.006 | 0.008 | 41.998 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | C | 276 | ARG | 1 | 0.882 | 0.927 | 47.668 | -5.928 | -5.928 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | C | 277 | HIS | 0 | 0.025 | 0.009 | 45.608 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | C | 278 | PRO | 0 | 0.029 | 0.001 | 43.844 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | C | 279 | LEU | 0 | -0.002 | 0.005 | 45.837 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | C | 280 | LEU | 0 | -0.011 | -0.010 | 49.052 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | C | 281 | HIS | 0 | -0.054 | 0.001 | 41.554 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | C | 282 | ILE | 0 | -0.004 | -0.007 | 47.024 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | C | 283 | GLN | 0 | -0.066 | -0.037 | 48.922 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | C | 284 | LYS | 1 | 0.838 | 0.915 | 51.575 | -6.034 | -6.034 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | C | 285 | THR | 0 | 0.034 | 0.022 | 52.980 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | C | 286 | PRO | 0 | 0.026 | -0.026 | 53.830 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | C | 287 | ALA | 0 | -0.027 | -0.021 | 54.834 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | C | 288 | ASP | -1 | -0.811 | -0.892 | 54.684 | 5.690 | 5.690 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | C | 290 | PRO | 0 | 0.038 | 0.015 | 52.371 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | C | 291 | VAL | 0 | -0.021 | -0.021 | 48.806 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | C | 292 | ILE | 0 | -0.005 | 0.011 | 45.313 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | C | 293 | ALA | 0 | -0.009 | -0.015 | 44.822 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | C | 294 | ILE | 0 | 0.005 | 0.022 | 38.615 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | C | 295 | ASP | -1 | -0.821 | -0.922 | 38.822 | 8.178 | 8.178 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | C | 296 | SER | 0 | -0.055 | -0.046 | 35.044 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | C | 297 | PHE | 0 | 0.015 | 0.013 | 32.075 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | C | 298 | ARG | 1 | 0.849 | 0.924 | 34.870 | -8.490 | -8.490 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | C | 299 | HIS | 0 | -0.017 | -0.009 | 36.898 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | C | 300 | MET | 0 | 0.011 | 0.025 | 39.566 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | C | 301 | TYR | 0 | -0.019 | -0.018 | 39.250 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | C | 302 | VAL | 0 | 0.005 | -0.002 | 44.318 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | C | 303 | PHE | 0 | -0.038 | -0.013 | 46.546 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | C | 304 | GLY | 0 | 0.008 | -0.002 | 47.709 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | C | 305 | ASP | -1 | -0.849 | -0.907 | 51.479 | 5.635 | 5.635 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | C | 306 | PHE | 0 | 0.072 | 0.032 | 50.437 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | C | 307 | LYS | 1 | 0.877 | 0.905 | 52.805 | -5.467 | -5.467 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | C | 308 | ASP | -1 | -0.809 | -0.885 | 52.689 | 6.048 | 6.048 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | C | 309 | VAL | 0 | -0.003 | -0.004 | 48.074 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | C | 310 | LEU | 0 | -0.004 | 0.002 | 49.993 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | C | 311 | ILE | 0 | -0.037 | -0.002 | 51.357 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | C | 312 | PRO | 0 | 0.031 | -0.007 | 49.402 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | C | 313 | GLY | 0 | -0.008 | 0.010 | 46.729 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | C | 314 | LYS | 1 | 0.781 | 0.866 | 46.265 | -6.009 | -6.009 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | C | 315 | LEU | 0 | 0.034 | 0.019 | 43.737 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | C | 316 | LYS | 1 | 0.930 | 0.953 | 41.451 | -7.353 | -7.353 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | C | 317 | GLN | 0 | -0.091 | -0.045 | 41.513 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | C | 318 | PHE | 0 | 0.009 | 0.005 | 42.278 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | C | 319 | VAL | 0 | 0.070 | 0.033 | 37.217 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | C | 320 | PHE | 0 | 0.007 | 0.013 | 36.285 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | C | 321 | ASP | -1 | -0.823 | -0.932 | 38.216 | 7.532 | 7.532 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | C | 322 | LEU | 0 | -0.034 | -0.002 | 35.712 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | C | 323 | HIS | 0 | -0.026 | -0.025 | 33.496 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | C | 324 | SER | 0 | -0.058 | -0.025 | 34.400 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | C | 325 | GLY | 0 | -0.008 | 0.001 | 36.836 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | C | 326 | LYS | 1 | 0.845 | 0.939 | 37.637 | -7.299 | -7.299 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | C | 327 | LEU | 0 | -0.042 | -0.042 | 41.215 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | C | 328 | HIS | 0 | 0.088 | 0.068 | 39.257 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | C | 329 | ARG | 1 | 0.758 | 0.888 | 44.365 | -6.401 | -6.401 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | C | 330 | GLU | -1 | -0.802 | -0.905 | 46.342 | 6.323 | 6.323 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | C | 331 | PHE | 0 | -0.010 | 0.014 | 43.415 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |