![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: R5V78
Calculation Name: 2FPH-X-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2FPH
Chain ID: X
UniProt ID: Q8DNW3
Base Structure: X-ray
Registration Date: 2023-06-19
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 | 165 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1721090.173225 |
---|---|
FMO2-HF: Nuclear repulsion | 1654676.971629 |
FMO2-HF: Total energy | -66413.201596 |
FMO2-MP2: Total energy | -66610.499373 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F020695/ligand_interaction/ligand_F020695.png)
Ligand Interaction
![ligand interaction](./Kdata/F020695/ligand_interaction/ligand_interaction_F020695.png)
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(X:5:GLY)
Summations of interaction energy for
fragment #1(X:5:GLY)
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. |
-1.748 | 0.655 | 0.404 | -1.257 | -1.55 | 0 |
Interaction energy analysis for fragmet #1(X:5:GLY)
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 | X | 7 | TYR | 0 | 0.036 | 0.012 | 2.595 | -1.101 | 1.302 | 0.404 | -1.257 | -1.550 | 0.000 |
4 | X | 8 | GLN | 0 | -0.008 | -0.001 | 6.313 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | X | 9 | HIS | 0 | -0.003 | 0.001 | 10.146 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | X | 10 | PHE | 0 | 0.030 | 0.013 | 10.030 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | X | 11 | SER | 0 | -0.027 | -0.035 | 14.093 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | X | 12 | ILE | 0 | -0.012 | -0.035 | 17.913 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | X | 13 | GLU | -1 | -0.926 | -0.961 | 20.882 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | X | 14 | ASP | -1 | -0.754 | -0.846 | 16.313 | -0.378 | -0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | X | 15 | ARG | 1 | 0.934 | 0.976 | 18.130 | 0.340 | 0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | X | 16 | PRO | 0 | 0.044 | 0.023 | 19.128 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | X | 17 | PHE | 0 | -0.036 | -0.015 | 15.837 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | X | 18 | LEU | 0 | 0.023 | 0.007 | 13.040 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | X | 19 | ASP | -1 | -0.901 | -0.953 | 16.382 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | X | 20 | LYS | 1 | 0.787 | 0.870 | 19.058 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | X | 21 | GLY | 0 | 0.029 | 0.013 | 15.868 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | X | 22 | MET | 0 | 0.010 | 0.008 | 14.191 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | X | 23 | GLU | -1 | -0.868 | -0.906 | 16.678 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | X | 24 | TRP | 0 | -0.030 | -0.030 | 18.054 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | X | 25 | ILE | 0 | 0.039 | 0.023 | 12.283 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | X | 26 | LYS | 1 | 0.833 | 0.925 | 16.390 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | X | 27 | LYS | 1 | 0.819 | 0.887 | 19.038 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | X | 28 | VAL | 0 | 0.028 | 0.048 | 17.248 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | X | 29 | GLU | -1 | -0.908 | -0.967 | 16.061 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | X | 30 | ASP | -1 | -0.875 | -0.919 | 19.415 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | X | 31 | SER | 0 | -0.069 | -0.054 | 22.386 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | X | 32 | TYR | 0 | -0.006 | 0.011 | 19.514 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | X | 33 | ALA | 0 | 0.030 | 0.030 | 22.076 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | X | 34 | PRO | 0 | 0.019 | -0.001 | 20.515 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | X | 35 | PHE | 0 | -0.024 | -0.005 | 19.795 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | X | 36 | LEU | 0 | 0.000 | 0.012 | 20.390 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | X | 37 | THR | 0 | -0.040 | -0.016 | 19.008 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | X | 38 | PRO | 0 | 0.007 | -0.002 | 22.138 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | X | 39 | PHE | 0 | 0.049 | 0.042 | 23.275 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | X | 40 | ILE | 0 | -0.089 | -0.041 | 18.198 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | X | 41 | ASN | 0 | 0.054 | 0.038 | 20.903 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | X | 42 | PRO | 0 | 0.122 | 0.054 | 19.257 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | X | 43 | HIS | 0 | -0.047 | -0.033 | 16.405 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | X | 44 | GLN | 0 | 0.012 | -0.003 | 16.016 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | X | 45 | GLU | -1 | -0.787 | -0.872 | 15.624 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | X | 46 | LYS | 1 | 0.882 | 0.936 | 12.255 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | X | 47 | LEU | 0 | -0.047 | -0.018 | 11.341 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | X | 48 | LEU | 0 | 0.018 | 0.006 | 11.414 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | X | 49 | LYS | 1 | 0.791 | 0.896 | 10.392 | -0.408 | -0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | X | 50 | ILE | 0 | -0.073 | -0.024 | 6.289 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | X | 51 | LEU | 0 | -0.003 | -0.002 | 6.931 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | X | 52 | ALA | 0 | 0.026 | 0.007 | 9.238 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | X | 53 | LYS | 1 | 0.933 | 0.956 | 4.833 | -1.794 | -1.794 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | X | 54 | THR | 0 | -0.096 | -0.043 | 5.661 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | X | 55 | TYR | 0 | -0.012 | -0.007 | 6.603 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | X | 56 | GLY | 0 | -0.031 | -0.001 | 8.453 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | X | 57 | LEU | 0 | -0.037 | -0.014 | 9.110 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | X | 58 | ALA | 0 | 0.042 | 0.034 | 10.946 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | X | 59 | CYS | 0 | -0.053 | -0.033 | 11.767 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | X | 60 | SER | 0 | 0.003 | 0.022 | 13.749 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | X | 61 | SER | 0 | -0.019 | -0.041 | 16.283 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | X | 62 | SER | 0 | 0.087 | 0.043 | 18.443 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | X | 63 | GLY | 0 | 0.037 | 0.022 | 20.624 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | X | 64 | GLU | -1 | -0.835 | -0.913 | 14.744 | 0.492 | 0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | X | 65 | PHE | 0 | -0.057 | -0.027 | 19.580 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | X | 66 | VAL | 0 | -0.017 | -0.013 | 23.152 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | X | 67 | SER | 0 | -0.040 | -0.011 | 22.895 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | X | 68 | SER | 0 | -0.026 | -0.025 | 23.517 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | X | 69 | GLU | -1 | -0.936 | -0.966 | 23.031 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | X | 70 | TYR | 0 | -0.118 | -0.059 | 22.729 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | X | 71 | VAL | 0 | -0.004 | 0.014 | 19.487 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | X | 72 | ARG | 1 | 0.833 | 0.915 | 21.986 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | X | 73 | VAL | 0 | -0.001 | -0.016 | 15.661 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | X | 74 | LEU | 0 | 0.013 | 0.025 | 18.316 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | X | 75 | LEU | 0 | -0.011 | -0.025 | 14.006 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | X | 76 | TYR | 0 | 0.026 | -0.015 | 15.870 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | X | 77 | PRO | 0 | 0.002 | 0.008 | 15.776 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | X | 78 | ASP | -1 | -0.900 | -0.962 | 14.425 | 0.615 | 0.615 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | X | 79 | TYR | 0 | -0.108 | -0.060 | 17.317 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | X | 80 | PHE | 0 | -0.002 | 0.007 | 19.988 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | X | 81 | GLN | 0 | 0.004 | -0.031 | 19.533 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | X | 82 | PRO | 0 | -0.108 | -0.025 | 19.190 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | X | 83 | GLU | -1 | -0.895 | -0.935 | 22.485 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | X | 84 | PHE | 0 | -0.026 | -0.030 | 25.139 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | X | 85 | SER | 0 | -0.006 | -0.022 | 26.430 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | X | 86 | ASP | -1 | -0.816 | -0.894 | 24.314 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | X | 87 | PHE | 0 | -0.037 | -0.021 | 20.056 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | X | 88 | GLU | -1 | -0.881 | -0.937 | 25.105 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | X | 89 | ILE | 0 | -0.049 | -0.031 | 25.264 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | X | 90 | SER | 0 | -0.050 | -0.047 | 29.579 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | X | 91 | LEU | 0 | -0.017 | -0.012 | 32.745 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | X | 92 | GLN | 0 | 0.013 | -0.004 | 34.583 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | X | 93 | GLU | -1 | -0.796 | -0.897 | 37.877 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | X | 94 | ILE | 0 | -0.028 | -0.033 | 39.015 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | X | 95 | VAL | 0 | 0.006 | 0.009 | 42.265 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | X | 96 | TYR | 0 | -0.017 | -0.018 | 45.549 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | X | 97 | SER | 0 | -0.031 | -0.003 | 44.131 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | X | 98 | ASN | 0 | 0.056 | -0.013 | 39.861 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | X | 99 | LYS | 1 | 0.815 | 0.912 | 44.088 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | X | 100 | PHE | 0 | -0.011 | -0.013 | 41.140 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | X | 101 | GLU | -1 | -0.720 | -0.876 | 34.485 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | X | 102 | TYR | 0 | 0.016 | 0.004 | 36.821 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | X | 103 | LEU | 0 | -0.076 | -0.030 | 39.380 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | X | 104 | THR | 0 | 0.084 | 0.043 | 38.132 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | X | 105 | HIS | 0 | 0.074 | 0.043 | 32.516 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | X | 106 | ALA | 0 | 0.025 | -0.001 | 37.577 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | X | 107 | LYS | 1 | 0.715 | 0.860 | 40.134 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | X | 108 | ILE | 0 | 0.065 | 0.046 | 36.069 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | X | 109 | LEU | 0 | -0.027 | -0.010 | 34.005 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | X | 110 | GLY | 0 | 0.038 | 0.026 | 37.960 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | X | 111 | THR | 0 | -0.183 | -0.062 | 41.644 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | X | 112 | VAL | 0 | 0.038 | 0.001 | 44.204 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | X | 113 | ILE | 0 | -0.099 | -0.034 | 46.762 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | X | 114 | ASN | 0 | -0.025 | -0.013 | 46.761 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | X | 115 | GLN | 0 | 0.028 | 0.010 | 44.851 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | X | 116 | LEU | 0 | 0.066 | 0.033 | 40.236 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | X | 117 | GLY | 0 | 0.054 | 0.033 | 39.944 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | X | 118 | ILE | 0 | -0.039 | -0.008 | 34.396 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | X | 119 | GLU | -1 | -0.879 | -0.948 | 31.201 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | X | 120 | ARG | 1 | 0.984 | 0.975 | 26.584 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | X | 121 | LYS | 1 | 0.849 | 0.936 | 23.678 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | X | 122 | LEU | 0 | -0.012 | -0.004 | 28.020 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | X | 123 | PHE | 0 | -0.033 | -0.019 | 30.335 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | X | 124 | GLY | 0 | 0.024 | 0.004 | 28.146 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | X | 125 | ASP | -1 | -0.764 | -0.895 | 27.332 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | X | 126 | ILE | 0 | -0.031 | 0.000 | 29.954 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | X | 127 | LEU | 0 | -0.033 | -0.010 | 30.404 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | X | 128 | VAL | 0 | -0.024 | -0.028 | 34.472 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | X | 129 | ASP | -1 | -0.826 | -0.889 | 35.169 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | X | 130 | GLU | -1 | -0.806 | -0.904 | 38.275 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | X | 131 | GLU | -1 | -1.040 | -1.024 | 42.040 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | X | 132 | ARG | 1 | 0.902 | 0.955 | 40.433 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | X | 133 | ALA | 0 | 0.014 | -0.001 | 39.091 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | X | 134 | GLN | 0 | -0.004 | 0.001 | 35.742 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | X | 135 | ILE | 0 | -0.032 | -0.012 | 33.825 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | X | 136 | MET | 0 | 0.012 | 0.038 | 28.002 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | X | 137 | ILE | 0 | -0.017 | -0.019 | 31.555 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | X | 138 | ASN | 0 | 0.041 | 0.020 | 30.022 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | X | 139 | GLN | 0 | 0.026 | 0.012 | 31.203 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | X | 140 | GLN | 0 | -0.075 | -0.049 | 30.052 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | X | 141 | PHE | 0 | -0.034 | -0.025 | 32.719 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | X | 142 | LEU | 0 | 0.018 | 0.023 | 36.217 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | X | 143 | LEU | 0 | 0.039 | 0.017 | 37.928 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | X | 144 | LEU | 0 | -0.034 | -0.003 | 38.148 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | X | 145 | PHE | 0 | 0.063 | 0.015 | 34.712 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | X | 146 | GLN | 0 | -0.029 | -0.027 | 40.001 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | X | 147 | ASP | -1 | -0.904 | -0.961 | 42.796 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | X | 148 | GLY | 0 | -0.047 | -0.041 | 43.825 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | X | 149 | LEU | 0 | 0.005 | 0.004 | 39.935 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | X | 150 | LYS | 1 | 0.831 | 0.913 | 43.859 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | X | 151 | LYS | 1 | 0.868 | 0.916 | 47.366 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | X | 152 | ILE | 0 | 0.039 | 0.042 | 43.470 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | X | 153 | GLY | 0 | 0.060 | 0.039 | 46.804 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | X | 154 | ARG | 1 | 0.845 | 0.910 | 49.097 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | X | 155 | ILE | 0 | 0.032 | 0.032 | 47.156 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | X | 156 | PRO | 0 | -0.004 | 0.000 | 49.649 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | X | 157 | VAL | 0 | 0.002 | 0.005 | 45.062 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | X | 158 | SER | 0 | -0.002 | -0.010 | 46.270 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | X | 159 | LEU | 0 | -0.031 | 0.010 | 39.769 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | X | 160 | GLU | -1 | -0.849 | -0.911 | 42.048 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | X | 161 | GLU | -1 | -0.814 | -0.876 | 35.990 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | X | 162 | ARG | 1 | 0.738 | 0.853 | 37.753 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | X | 163 | PRO | 0 | 0.039 | 0.017 | 35.792 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | X | 164 | PHE | 0 | 0.069 | 0.023 | 30.338 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | X | 165 | THR | 0 | -0.060 | -0.034 | 32.292 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | X | 166 | GLU | -1 | -0.899 | -0.942 | 34.296 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | X | 167 | LYS | 1 | 0.843 | 0.934 | 29.457 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | X | 168 | ILE | 0 | 0.008 | 0.005 | 33.316 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | X | 169 | ASP | -1 | -0.977 | -0.984 | 31.075 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |