FMODB ID: 76RJK
Calculation Name: 5HQP-D-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5HQP
Chain ID: D
UniProt ID: Q9BS26
Base Structure: X-ray
Registration Date: 2023-09-24
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptHSide |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 204 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2368042.015528 |
---|---|
FMO2-HF: Nuclear repulsion | 2283221.839895 |
FMO2-HF: Total energy | -84820.175633 |
FMO2-MP2: Total energy | -85064.36681 |
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(D:2:ILE)
Summations of interaction energy for
fragment #1(D:2:ILE)
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. |
-15.654 | -5.734 | 15.561 | -9.792 | -15.684 | -0.04 |
Interaction energy analysis for fragmet #1(D:2:ILE)
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 | D | 4 | SER | 0 | -0.051 | -0.025 | 3.779 | -2.482 | 1.095 | -0.051 | -1.909 | -1.617 | 0.010 |
4 | D | 5 | LEU | 0 | 0.021 | 0.027 | 7.052 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | D | 6 | ASP | -1 | -0.826 | -0.923 | 9.955 | -0.430 | -0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | D | 7 | THR | 0 | -0.036 | -0.041 | 13.584 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | D | 8 | GLU | -1 | -1.003 | -0.975 | 16.012 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | D | 9 | ASN | 0 | -0.024 | -0.027 | 12.000 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | D | 10 | ILE | 0 | 0.003 | -0.001 | 12.648 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | D | 11 | ASP | -1 | -0.884 | -0.956 | 13.414 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | D | 12 | GLU | -1 | -0.952 | -0.966 | 12.847 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | D | 13 | ILE | 0 | -0.010 | -0.017 | 7.763 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | D | 14 | LEU | 0 | -0.056 | -0.007 | 11.266 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | D | 15 | ASN | 0 | -0.062 | -0.060 | 12.770 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | D | 16 | ASN | 0 | -0.027 | -0.013 | 12.278 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | D | 17 | ALA | 0 | 0.028 | 0.030 | 10.189 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | D | 18 | ASP | -1 | -0.801 | -0.887 | 12.019 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | D | 19 | VAL | 0 | -0.080 | -0.043 | 11.039 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | D | 20 | ALA | 0 | 0.058 | 0.035 | 8.893 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | D | 21 | LEU | 0 | -0.053 | -0.016 | 7.860 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | D | 22 | VAL | 0 | 0.045 | 0.016 | 7.072 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | D | 23 | ASN | 0 | -0.033 | -0.034 | 6.891 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | D | 24 | PHE | 0 | 0.016 | 0.003 | 9.010 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | D | 25 | TYR | 0 | -0.055 | -0.030 | 8.869 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | D | 26 | ALA | 0 | 0.065 | 0.021 | 12.062 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | D | 27 | ASP | -1 | -0.802 | -0.909 | 11.845 | -0.657 | -0.657 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | D | 28 | TRP | 0 | -0.096 | -0.041 | 14.519 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | D | 29 | CYS | 0 | -0.076 | -0.007 | 16.369 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | D | 30 | ARG | 1 | 0.974 | 0.983 | 15.773 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | D | 31 | PHE | 0 | 0.004 | -0.029 | 15.906 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | D | 32 | SER | 0 | 0.039 | -0.013 | 12.145 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | D | 33 | GLN | 0 | 0.014 | 0.020 | 11.136 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | D | 34 | MET | 0 | -0.061 | -0.042 | 11.787 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | D | 35 | LEU | 0 | -0.011 | 0.004 | 9.098 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | D | 36 | HIS | 0 | 0.035 | 0.031 | 6.812 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | D | 37 | PRO | 0 | 0.021 | 0.009 | 6.266 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | D | 38 | ILE | 0 | 0.021 | 0.023 | 7.742 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | D | 39 | PHE | 0 | -0.057 | -0.025 | 3.668 | -0.331 | 0.099 | 0.012 | -0.083 | -0.358 | 0.000 |
39 | D | 40 | GLU | -1 | -0.878 | -0.958 | 2.179 | -4.530 | -3.533 | 2.648 | -1.189 | -2.455 | -0.004 |
40 | D | 41 | GLU | -1 | -0.938 | -0.945 | 3.571 | 0.236 | 0.381 | 0.004 | 0.073 | -0.221 | 0.000 |
41 | D | 42 | ALA | 0 | -0.037 | -0.054 | 7.020 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | D | 43 | SER | -1 | -0.691 | -0.836 | 2.669 | -6.444 | -2.071 | 2.277 | -3.115 | -3.535 | -0.037 |
43 | D | 44 | ASP | -1 | -0.988 | -1.001 | 4.396 | 1.791 | 2.131 | 0.000 | -0.057 | -0.282 | 0.000 |
44 | D | 45 | VAL | 0 | -0.062 | -0.017 | 5.402 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | D | 46 | ILE | 0 | 0.032 | 0.011 | 6.960 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | D | 47 | LYS | 1 | 0.732 | 0.853 | 2.036 | -2.093 | -5.123 | 8.394 | -1.703 | -3.660 | 0.013 |
47 | D | 48 | GLU | -1 | -1.009 | -1.008 | 5.734 | 0.750 | 0.750 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | D | 49 | GLU | -1 | -0.816 | -0.871 | 8.458 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | D | 50 | PHE | 0 | -0.081 | -0.026 | 9.582 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | D | 51 | PRO | 0 | -0.035 | -0.018 | 8.583 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | D | 52 | ASN | 0 | -0.012 | -0.032 | 8.507 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | D | 53 | GLU | -1 | -0.959 | -0.973 | 10.395 | 0.488 | 0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | D | 54 | ASN | 0 | -0.016 | 0.001 | 8.630 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | D | 55 | GLN | 0 | 0.002 | -0.001 | 9.280 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | D | 56 | VAL | 0 | -0.017 | 0.011 | 6.681 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | D | 57 | VAL | 0 | 0.007 | 0.006 | 4.610 | 0.142 | 0.274 | -0.001 | -0.008 | -0.123 | 0.000 |
57 | D | 58 | PHE | 0 | -0.039 | -0.013 | 2.880 | -1.044 | -0.052 | 0.118 | -0.262 | -0.848 | 0.000 |
58 | D | 59 | ALA | 0 | 0.061 | 0.033 | 2.354 | -3.824 | -2.045 | 2.161 | -1.528 | -2.412 | -0.022 |
59 | D | 60 | ARG | 1 | 0.885 | 0.942 | 4.584 | 1.473 | 1.658 | -0.001 | -0.011 | -0.173 | 0.000 |
60 | D | 61 | VAL | 0 | 0.049 | 0.009 | 6.853 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | D | 62 | ASP | -1 | -0.779 | -0.879 | 10.331 | -0.530 | -0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | D | 63 | CYS | 0 | -0.059 | -0.032 | 12.563 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | D | 64 | ASP | -1 | -0.841 | -0.920 | 15.572 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | D | 65 | GLN | 0 | -0.085 | -0.055 | 14.629 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | D | 66 | HIS | 0 | 0.082 | 0.041 | 13.071 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | D | 67 | SER | 0 | -0.024 | 0.007 | 17.000 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | D | 68 | ASP | -1 | -0.855 | -0.895 | 18.837 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | D | 69 | ILE | 0 | 0.058 | 0.007 | 14.466 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | D | 70 | ALA | 0 | -0.028 | -0.015 | 17.608 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | D | 71 | GLN | 0 | -0.017 | -0.009 | 18.538 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | D | 72 | ARG | 1 | 0.854 | 0.912 | 18.259 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | D | 73 | TYR | 0 | 0.046 | 0.018 | 16.905 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | D | 74 | ARG | 1 | 0.788 | 0.895 | 19.702 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | D | 75 | ILE | 0 | 0.026 | 0.029 | 16.072 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | D | 76 | SER | 0 | -0.051 | -0.018 | 19.469 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | D | 77 | LYS | 1 | 0.864 | 0.915 | 18.833 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | D | 78 | TYR | 0 | 0.042 | 0.039 | 15.505 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | D | 79 | PRO | 0 | -0.033 | -0.032 | 12.345 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | D | 80 | THR | 0 | -0.044 | -0.037 | 13.660 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | D | 81 | LEU | 0 | -0.022 | 0.007 | 9.426 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | D | 82 | LYN | 0 | -0.006 | -0.024 | 11.686 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | D | 83 | LEU | 0 | 0.037 | 0.035 | 11.824 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | D | 84 | PHE | 0 | -0.034 | -0.022 | 12.880 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | D | 85 | ARG | 1 | 0.907 | 0.945 | 13.688 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | D | 86 | ASN | 0 | -0.044 | -0.019 | 14.989 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | D | 87 | GLY | 0 | 0.038 | 0.041 | 15.385 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | D | 88 | MET | 0 | -0.062 | -0.030 | 16.804 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | D | 89 | MET | 0 | -0.026 | -0.001 | 17.519 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | D | 90 | MET | 0 | 0.040 | 0.023 | 17.626 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | D | 91 | LYS | 1 | 0.865 | 0.931 | 19.725 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | D | 92 | ARG | 0 | 0.048 | 0.046 | 19.619 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | D | 93 | GLU | -1 | -0.791 | -0.891 | 16.618 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | D | 94 | TYR | 0 | -0.022 | -0.022 | 13.996 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | D | 95 | ARG | 1 | 0.808 | 0.884 | 16.226 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | D | 96 | GLY | 0 | -0.013 | 0.013 | 18.124 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | D | 97 | GLN | 0 | -0.008 | -0.003 | 17.032 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | D | 98 | ARG | 1 | 0.992 | 1.000 | 12.666 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | D | 99 | SER | 0 | -0.001 | -0.020 | 12.816 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | D | 100 | VAL | 0 | 0.135 | 0.067 | 9.664 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | D | 101 | LYS | 1 | 0.871 | 0.934 | 11.585 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | D | 102 | ALA | 0 | -0.051 | -0.023 | 14.779 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | D | 103 | LEU | 0 | 0.019 | 0.007 | 8.733 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | D | 104 | ALA | 0 | 0.068 | 0.050 | 11.266 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | D | 105 | ASP | -1 | -0.850 | -0.933 | 12.179 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | D | 106 | TYR | 0 | -0.016 | -0.008 | 13.177 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | D | 107 | ILE | 0 | 0.008 | -0.008 | 8.866 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | D | 108 | ARG | 1 | 0.825 | 0.892 | 12.702 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | D | 109 | GLN | 0 | -0.052 | -0.020 | 14.545 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | D | 110 | GLN | 0 | -0.048 | -0.029 | 14.570 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | D | 111 | LYN | 0 | 0.003 | 0.005 | 13.407 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | D | 112 | SER | 0 | -0.061 | -0.022 | 17.167 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | D | 113 | ASP | -1 | -0.905 | -0.940 | 20.857 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | D | 114 | PRO | 0 | -0.019 | -0.018 | 22.215 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | D | 115 | ILE | 0 | -0.096 | -0.030 | 24.711 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | D | 116 | GLN | 0 | 0.010 | -0.006 | 27.920 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | D | 117 | GLU | -1 | -0.808 | -0.860 | 30.867 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | D | 118 | ILE | 0 | -0.053 | -0.025 | 32.723 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | D | 119 | ARG | 1 | 0.756 | 0.857 | 33.605 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | D | 120 | ASP | -1 | -0.901 | -0.965 | 39.186 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | D | 121 | LEU | 0 | 0.001 | 0.022 | 40.676 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | D | 122 | ALA | 0 | -0.014 | -0.011 | 42.715 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | D | 123 | GLU | -1 | -0.820 | -0.928 | 38.017 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | D | 124 | ILE | 0 | -0.003 | 0.004 | 40.925 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | D | 125 | THR | 0 | -0.014 | -0.015 | 42.088 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | D | 126 | THR | 0 | -0.092 | -0.057 | 42.212 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | D | 127 | LEU | 0 | -0.013 | 0.005 | 36.883 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | D | 128 | ASP | -1 | -0.842 | -0.920 | 38.450 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | D | 129 | ARG | 1 | 0.891 | 0.929 | 38.147 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | D | 130 | SER | 0 | -0.029 | -0.025 | 37.006 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | D | 131 | LYS | 1 | 0.922 | 0.980 | 34.554 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | D | 132 | ARG | 1 | 0.832 | 0.906 | 33.272 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | D | 133 | ASN | 0 | -0.010 | 0.015 | 33.500 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | D | 134 | ILE | 0 | 0.033 | 0.027 | 31.873 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | D | 135 | ILE | 0 | 0.015 | 0.004 | 33.224 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | D | 136 | GLY | 0 | 0.013 | 0.009 | 33.914 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | D | 137 | TYR | 0 | -0.028 | -0.019 | 34.882 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | D | 138 | PHE | 0 | 0.008 | -0.023 | 33.066 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | D | 139 | GLU | -1 | -0.833 | -0.891 | 36.643 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | D | 140 | GLN | 0 | -0.031 | -0.023 | 33.147 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | D | 141 | LYS | 1 | 0.915 | 0.967 | 30.587 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | D | 142 | ASP | -1 | -0.835 | -0.902 | 28.532 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | D | 143 | SER | 0 | -0.116 | -0.067 | 29.825 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | D | 144 | ASP | -1 | -0.806 | -0.911 | 29.729 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | D | 145 | ASN | 0 | -0.051 | -0.047 | 29.973 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | D | 146 | TYR | 0 | 0.046 | 0.034 | 27.472 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | D | 147 | ARG | 1 | 0.915 | 0.945 | 25.073 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | D | 148 | VAL | 0 | -0.073 | -0.023 | 25.291 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | D | 149 | PHE | 0 | -0.053 | -0.039 | 27.108 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | D | 150 | GLU | -1 | -0.873 | -0.943 | 23.392 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | D | 151 | ARG | 1 | 0.943 | 0.994 | 21.590 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | D | 152 | VAL | 0 | -0.048 | -0.054 | 22.583 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | D | 153 | ALA | 0 | 0.029 | 0.019 | 25.071 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | D | 154 | ASN | 0 | -0.039 | -0.029 | 19.501 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | D | 155 | ILE | 0 | -0.059 | -0.016 | 20.936 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | D | 156 | LEU | 0 | 0.024 | -0.004 | 21.920 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | D | 157 | HIS | 0 | -0.047 | -0.017 | 20.283 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | D | 158 | ASP | -1 | -0.949 | -0.964 | 22.218 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | D | 159 | ASP | -1 | -0.958 | -0.972 | 25.393 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | D | 160 | CYS | 0 | -0.117 | -0.054 | 28.357 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | D | 161 | ALA | 0 | -0.012 | -0.001 | 28.694 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | D | 162 | PHE | 0 | 0.070 | 0.026 | 27.254 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | D | 163 | LEU | 0 | -0.034 | -0.020 | 30.331 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | D | 164 | SER | 0 | -0.027 | -0.021 | 31.068 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | D | 165 | ALA | 0 | 0.097 | 0.041 | 33.517 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | D | 166 | PHE | 0 | -0.091 | -0.064 | 36.094 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | D | 167 | GLY | 0 | 0.026 | 0.022 | 38.715 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | D | 168 | ASP | -1 | -0.916 | -0.941 | 41.630 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | D | 169 | VAL | 0 | -0.062 | -0.021 | 41.426 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | D | 178 | ASP | -1 | -0.934 | -0.969 | 37.548 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | D | 179 | ASN | 0 | 0.006 | -0.035 | 38.332 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | D | 180 | ILE | 0 | 0.022 | 0.010 | 33.256 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | D | 181 | ILE | 0 | -0.028 | -0.020 | 36.952 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | D | 182 | TYR | -1 | -0.802 | -0.903 | 35.777 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | D | 183 | LYS | 1 | 0.861 | 0.927 | 38.093 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | D | 184 | PRO | 0 | 0.078 | 0.041 | 38.415 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | D | 185 | PRO | 0 | -0.064 | -0.021 | 38.891 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | D | 186 | GLY | 0 | -0.048 | -0.044 | 40.441 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | D | 187 | HIS | 0 | -0.021 | -0.017 | 43.424 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | D | 188 | SER | 0 | -0.101 | -0.028 | 46.223 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | D | 189 | ALA | 0 | 0.017 | 0.008 | 44.310 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | D | 190 | PRO | 0 | 0.022 | 0.000 | 45.435 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | D | 191 | ASP | -1 | -0.730 | -0.844 | 42.565 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | D | 192 | MET | 0 | -0.079 | -0.036 | 40.879 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | D | 193 | VAL | 0 | 0.058 | 0.020 | 40.808 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | D | 194 | TYR | 0 | -0.028 | -0.018 | 35.280 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | D | 195 | LEU | 0 | -0.019 | -0.012 | 39.446 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | D | 196 | GLY | 0 | 0.026 | -0.004 | 38.507 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | D | 197 | ALA | 0 | -0.050 | -0.012 | 36.398 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | D | 198 | MET | 0 | 0.028 | 0.023 | 33.105 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | D | 199 | THR | 0 | 0.036 | 0.021 | 31.673 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | D | 200 | ASN | 0 | 0.011 | 0.006 | 30.565 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | D | 201 | PHE | 0 | 0.074 | 0.019 | 27.171 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | D | 202 | ASP | -1 | -0.845 | -0.938 | 27.494 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | D | 203 | VAL | 0 | -0.071 | -0.024 | 30.007 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | D | 204 | THR | 0 | 0.014 | 0.019 | 30.703 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | D | 205 | TYR | 0 | -0.044 | -0.009 | 26.181 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | D | 206 | ASN | 0 | 0.022 | -0.010 | 29.483 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | D | 207 | TRP | 0 | 0.003 | 0.017 | 31.856 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | D | 208 | ILE | 0 | 0.060 | 0.025 | 30.237 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | D | 209 | GLN | 0 | 0.005 | 0.000 | 28.713 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | D | 210 | ASP | -1 | -0.879 | -0.910 | 30.720 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | D | 211 | LYS | 1 | 0.742 | 0.859 | 34.266 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | D | 212 | CYS | 0 | -0.033 | -0.004 | 30.601 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | D | 213 | VAL | 0 | -0.106 | -0.040 | 30.241 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |