![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: YZZ62
Calculation Name: 4AEZ-C-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4AEZ
Chain ID: C
UniProt ID: O14417
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 | OptH |
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 | 215 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2505182.33972 |
---|---|
FMO2-HF: Nuclear repulsion | 2416274.297524 |
FMO2-HF: Total energy | -88908.042196 |
FMO2-MP2: Total energy | -89170.146681 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F025210/ligand_interaction/ligand_F025210.png)
Ligand Interaction
![ligand interaction](./Kdata/F025210/ligand_interaction/ligand_interaction_F025210.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(C:9:ASN)
Summations of interaction energy for
fragment #1(C:9:ASN)
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. |
-1.814 | -0.099 | -0.025 | -0.772 | -0.918 | 0 |
Interaction energy analysis for fragmet #1(C:9:ASN)
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 | 11 | VAL | 0 | -0.031 | -0.011 | 3.808 | -0.557 | 1.158 | -0.025 | -0.772 | -0.918 | 0.000 |
4 | C | 12 | HIS | 0 | 0.026 | 0.027 | 5.898 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | C | 13 | MET | 0 | 0.046 | 0.010 | 8.834 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | C | 14 | ASP | -1 | -0.804 | -0.905 | 12.246 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | C | 15 | VAL | 0 | -0.024 | -0.015 | 9.396 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | C | 16 | ILE | 0 | -0.022 | 0.018 | 10.463 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | C | 17 | GLU | -1 | -0.948 | -0.977 | 13.224 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | C | 18 | GLN | 0 | -0.061 | -0.032 | 14.472 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | C | 19 | SER | 0 | 0.037 | 0.004 | 15.485 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | C | 20 | LYS | 1 | 0.925 | 0.964 | 17.497 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | C | 21 | GLU | -1 | -0.920 | -0.962 | 19.128 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | C | 22 | ASN | 0 | -0.072 | -0.029 | 19.806 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | C | 23 | ILE | 0 | -0.057 | -0.020 | 16.434 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | C | 24 | GLU | -1 | -0.807 | -0.886 | 20.052 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | C | 25 | PRO | 0 | 0.008 | 0.017 | 21.387 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | C | 26 | ARG | 1 | 0.804 | 0.884 | 18.573 | -0.395 | -0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | C | 27 | LYS | 1 | 0.964 | 0.971 | 21.619 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | C | 28 | ALA | 0 | -0.056 | -0.026 | 19.165 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | C | 29 | GLY | 0 | 0.001 | 0.018 | 17.384 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | C | 30 | HIS | 0 | -0.043 | -0.042 | 14.617 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | C | 31 | SER | 0 | -0.006 | 0.007 | 10.225 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | C | 32 | ALA | 0 | 0.092 | 0.034 | 7.536 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | C | 33 | SER | 0 | 0.027 | 0.004 | 5.724 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | C | 34 | ALA | 0 | -0.006 | 0.007 | 7.466 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | C | 35 | LEU | 0 | 0.038 | 0.032 | 11.063 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | C | 36 | ALA | 0 | -0.015 | -0.002 | 7.601 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | C | 37 | LYS | 1 | 0.923 | 0.958 | 9.521 | -0.771 | -0.771 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | C | 38 | SER | 0 | -0.038 | -0.040 | 11.500 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | C | 39 | SER | 0 | -0.047 | -0.060 | 12.423 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | C | 40 | SER | 0 | -0.074 | -0.018 | 11.522 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | C | 41 | ARG | 1 | 0.814 | 0.936 | 13.977 | -0.500 | -0.500 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | C | 42 | ASN | 0 | 0.027 | 0.006 | 16.913 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | C | 43 | HIS | 0 | -0.002 | 0.004 | 19.485 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | C | 44 | THR | 0 | -0.031 | -0.023 | 21.274 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | C | 45 | GLU | -1 | -0.872 | -0.952 | 23.475 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | C | 46 | LYS | 1 | 0.970 | 0.981 | 19.457 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | C | 47 | GLU | -1 | -0.846 | -0.912 | 17.997 | 0.368 | 0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | C | 48 | VAL | 0 | 0.045 | 0.022 | 20.673 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | C | 49 | ALA | 0 | -0.014 | -0.007 | 23.305 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | C | 50 | GLY | 0 | -0.008 | -0.009 | 20.156 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | C | 51 | LEU | 0 | 0.011 | 0.008 | 17.890 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | C | 52 | GLN | 0 | 0.013 | 0.013 | 20.892 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | C | 53 | LYS | 1 | 0.909 | 0.939 | 22.348 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | C | 54 | GLU | -1 | -0.879 | -0.927 | 16.391 | 0.541 | 0.541 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | C | 55 | ARG | 1 | 0.901 | 0.968 | 20.907 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | C | 56 | MET | 0 | -0.045 | -0.024 | 23.421 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | C | 57 | GLY | 0 | -0.018 | -0.003 | 22.671 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | C | 58 | HIS | 0 | -0.015 | -0.015 | 18.158 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | C | 59 | GLU | -1 | -0.743 | -0.842 | 23.262 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | C | 60 | ARG | 1 | 0.982 | 0.998 | 24.837 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | C | 61 | LYS | 1 | 0.905 | 0.954 | 20.090 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | C | 62 | ILE | 0 | 0.027 | 0.005 | 25.811 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | C | 63 | GLU | -1 | -0.979 | -0.963 | 28.010 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | C | 64 | THR | 0 | -0.034 | -0.015 | 28.133 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | C | 65 | SER | 0 | -0.028 | -0.036 | 27.889 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | C | 66 | GLU | -1 | -0.926 | -0.961 | 29.047 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | C | 67 | SER | 0 | -0.065 | -0.038 | 30.670 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | C | 68 | LEU | 0 | -0.088 | -0.034 | 25.460 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | C | 69 | ASP | -1 | -0.855 | -0.915 | 27.841 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | C | 70 | ASP | -1 | -0.834 | -0.870 | 25.259 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | C | 71 | PRO | 0 | 0.039 | 0.021 | 25.620 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | C | 72 | LEU | 0 | -0.017 | -0.007 | 25.123 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | C | 73 | GLN | 0 | -0.057 | -0.043 | 18.731 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | C | 74 | VAL | 0 | 0.029 | 0.014 | 21.486 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | C | 75 | TRP | 0 | 0.059 | 0.010 | 22.447 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | C | 76 | ILE | 0 | -0.035 | -0.004 | 18.934 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | C | 77 | ASP | -1 | -0.855 | -0.909 | 17.810 | 0.433 | 0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | C | 78 | TYR | 0 | -0.061 | -0.033 | 18.299 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | C | 79 | ILE | 0 | 0.022 | -0.011 | 20.660 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | C | 80 | LYS | 1 | 0.911 | 0.958 | 11.848 | -0.950 | -0.950 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | C | 81 | TRP | 0 | -0.031 | -0.025 | 16.437 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | C | 82 | THR | 0 | 0.014 | 0.003 | 17.493 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | C | 83 | LEU | 0 | -0.052 | -0.031 | 18.175 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | C | 84 | ASP | -1 | -0.883 | -0.954 | 13.179 | 0.960 | 0.960 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | C | 85 | ASN | 0 | -0.050 | -0.042 | 15.171 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | C | 86 | PHE | 0 | -0.007 | 0.001 | 17.021 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | C | 87 | PRO | 0 | 0.047 | 0.045 | 16.866 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | C | 88 | GLN | 0 | 0.098 | 0.035 | 18.790 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | C | 89 | GLY | 0 | -0.028 | -0.008 | 21.908 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | C | 90 | GLU | -1 | -0.847 | -0.917 | 23.707 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | C | 91 | THR | 0 | 0.017 | -0.003 | 25.405 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | C | 92 | LYS | 1 | 0.983 | 0.986 | 27.998 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | C | 93 | THR | 0 | -0.043 | -0.026 | 25.794 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | C | 94 | SER | 0 | -0.015 | -0.005 | 23.640 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | C | 95 | GLY | 0 | 0.042 | 0.020 | 25.202 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | C | 96 | LEU | 0 | 0.022 | 0.015 | 23.414 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | C | 97 | VAL | 0 | 0.028 | 0.006 | 26.384 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | C | 98 | THR | 0 | 0.012 | 0.008 | 29.674 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | C | 99 | LEU | 0 | -0.029 | -0.003 | 23.882 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | C | 100 | LEU | 0 | -0.008 | -0.012 | 25.121 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | C | 101 | GLU | -1 | -0.892 | -0.934 | 28.492 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | C | 102 | ARG | 1 | 0.747 | 0.851 | 29.255 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | C | 103 | CYS | 0 | 0.015 | 0.027 | 27.741 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | C | 104 | THR | 0 | -0.007 | -0.012 | 29.798 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | C | 105 | ARG | 1 | 0.971 | 0.982 | 32.054 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | C | 106 | GLU | -1 | -0.948 | -0.958 | 31.329 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | C | 107 | PHE | 0 | -0.009 | -0.020 | 28.768 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | C | 108 | VAL | 0 | 0.032 | 0.045 | 33.762 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | C | 109 | ARG | 1 | 0.925 | 0.937 | 36.724 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | C | 110 | ASN | 0 | 0.023 | 0.020 | 33.606 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | C | 111 | PRO | 0 | 0.011 | -0.019 | 35.707 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | C | 112 | LEU | 0 | 0.014 | 0.022 | 30.401 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | C | 113 | TYR | 0 | -0.041 | -0.082 | 27.591 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | C | 114 | LYS | 1 | 0.834 | 0.948 | 32.261 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | C | 115 | ASP | -1 | -0.854 | -0.939 | 33.506 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | C | 116 | ASP | -1 | -0.825 | -0.879 | 27.054 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | C | 117 | VAL | 0 | -0.010 | -0.029 | 25.500 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | C | 118 | ARG | 1 | 0.749 | 0.842 | 22.757 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | C | 119 | TYR | 0 | 0.032 | 0.010 | 25.305 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | C | 120 | LEU | 0 | 0.018 | 0.012 | 28.151 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | C | 121 | ARG | 1 | 0.910 | 0.952 | 22.551 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | C | 122 | ILE | 0 | 0.049 | 0.030 | 24.351 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | C | 123 | TRP | 0 | 0.037 | 0.012 | 26.857 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | C | 124 | MET | 0 | -0.109 | -0.052 | 28.298 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | C | 125 | GLN | 0 | -0.052 | -0.029 | 22.249 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | C | 126 | TYR | 0 | -0.001 | 0.001 | 27.520 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | C | 127 | VAL | 0 | 0.022 | 0.002 | 30.403 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | C | 128 | ASN | 0 | -0.049 | -0.020 | 27.981 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | C | 129 | TYR | 0 | -0.040 | -0.017 | 26.953 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | C | 130 | ILE | 0 | -0.033 | -0.008 | 33.136 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | C | 131 | ASP | -1 | -0.870 | -0.928 | 36.457 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | C | 132 | GLU | -1 | -0.968 | -0.983 | 39.734 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | C | 133 | PRO | 0 | -0.016 | -0.018 | 37.001 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | C | 134 | VAL | 0 | -0.033 | -0.012 | 38.814 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | C | 135 | GLU | -1 | -0.818 | -0.918 | 41.687 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | C | 136 | LEU | 0 | -0.025 | 0.009 | 34.419 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | C | 137 | PHE | 0 | -0.006 | -0.023 | 34.935 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | C | 138 | SER | 0 | -0.006 | -0.007 | 39.071 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | C | 139 | PHE | 0 | -0.015 | 0.006 | 38.169 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | C | 140 | LEU | 0 | 0.013 | -0.013 | 34.624 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | C | 141 | ALA | 0 | -0.023 | -0.014 | 38.748 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | C | 142 | HIS | 0 | -0.037 | -0.001 | 41.368 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | C | 143 | HIS | 0 | -0.058 | -0.027 | 39.904 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | C | 144 | HIS | 0 | -0.023 | -0.016 | 40.210 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | C | 145 | ILE | 0 | 0.001 | 0.013 | 34.359 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | C | 146 | GLY | 0 | 0.022 | 0.004 | 33.984 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | C | 147 | GLN | 0 | -0.008 | -0.006 | 34.768 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | C | 148 | GLU | -1 | -0.815 | -0.875 | 35.780 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | C | 149 | SER | 0 | -0.022 | -0.016 | 30.904 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | C | 150 | SER | 0 | -0.032 | -0.051 | 32.218 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | C | 151 | ILE | 0 | -0.006 | -0.006 | 27.146 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | C | 152 | PHE | 0 | 0.058 | 0.045 | 31.534 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | C | 153 | TYR | 0 | -0.061 | -0.065 | 34.288 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | C | 154 | GLU | -1 | -0.742 | -0.840 | 31.145 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | C | 155 | GLU | -1 | -0.897 | -0.954 | 30.632 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | C | 156 | TYR | 0 | 0.001 | 0.010 | 34.220 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | C | 157 | ALA | 0 | -0.008 | -0.017 | 37.839 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | C | 158 | ASN | 0 | 0.015 | 0.007 | 33.067 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | C | 159 | TYR | 0 | 0.033 | 0.033 | 37.059 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | C | 160 | PHE | 0 | 0.010 | -0.016 | 38.493 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | C | 161 | GLU | -1 | -0.779 | -0.875 | 39.288 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | C | 162 | SER | 0 | -0.090 | -0.038 | 37.906 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | C | 163 | ARG | 1 | 0.908 | 0.953 | 39.878 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | C | 164 | GLY | 0 | 0.026 | 0.025 | 42.993 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | C | 165 | LEU | 0 | -0.068 | -0.036 | 44.632 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | C | 166 | PHE | 0 | 0.086 | 0.025 | 42.919 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | C | 167 | GLN | 0 | 0.078 | 0.063 | 45.735 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | C | 168 | LYS | 1 | 0.866 | 0.938 | 45.498 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | C | 169 | ALA | 0 | 0.030 | 0.012 | 41.657 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | C | 170 | ASP | -1 | -0.800 | -0.892 | 42.728 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | C | 171 | GLU | -1 | -0.872 | -0.936 | 44.961 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | C | 172 | VAL | 0 | -0.057 | -0.016 | 39.781 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | C | 173 | TYR | 0 | 0.040 | 0.010 | 37.417 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | C | 174 | GLN | 0 | -0.011 | -0.008 | 41.868 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | C | 175 | LYS | 1 | 0.883 | 0.957 | 42.026 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | C | 176 | GLY | 0 | 0.094 | 0.035 | 40.120 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | C | 177 | LYS | 1 | 0.954 | 0.971 | 40.790 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | C | 178 | ARG | 1 | 0.863 | 0.930 | 42.543 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | C | 179 | MET | 0 | -0.033 | -0.002 | 40.217 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | C | 180 | LYS | 1 | 0.891 | 0.972 | 39.540 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | C | 181 | ALA | 0 | 0.028 | 0.019 | 35.916 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | C | 182 | LYS | 1 | 0.885 | 0.960 | 33.189 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | C | 183 | PRO | 0 | 0.030 | -0.027 | 29.044 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | C | 184 | PHE | 0 | 0.063 | 0.010 | 32.178 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | C | 185 | LEU | 0 | 0.029 | 0.039 | 30.580 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | C | 186 | ARG | 1 | 0.822 | 0.885 | 26.224 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | C | 187 | PHE | 0 | 0.019 | 0.008 | 32.310 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | C | 188 | GLN | 0 | -0.007 | 0.001 | 35.267 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | C | 189 | GLN | 0 | 0.006 | 0.002 | 33.245 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | C | 190 | LYS | 1 | 0.889 | 0.955 | 29.802 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | C | 191 | TYR | 0 | -0.036 | -0.020 | 35.534 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | C | 192 | GLN | 0 | -0.015 | -0.009 | 38.788 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | C | 193 | GLN | 0 | 0.003 | -0.012 | 33.196 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | C | 194 | PHE | 0 | -0.035 | -0.003 | 38.511 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | C | 195 | THR | 0 | 0.019 | -0.004 | 39.996 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | C | 196 | HIS | 0 | -0.086 | -0.032 | 40.046 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | C | 197 | ARG | 1 | 0.905 | 0.929 | 36.181 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | C | 198 | TRP | 0 | -0.062 | -0.026 | 42.133 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | C | 199 | LEU | 0 | -0.035 | -0.024 | 45.182 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | C | 200 | GLU | -1 | -0.922 | -0.960 | 42.238 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | C | 201 | PHE | 0 | -0.046 | -0.029 | 40.678 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | C | 202 | ALA | 0 | -0.073 | -0.020 | 46.252 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | C | 203 | PRO | 0 | 0.082 | 0.041 | 49.060 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | C | 204 | GLN | 0 | 0.007 | 0.004 | 51.069 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | C | 205 | SER | 0 | -0.072 | -0.037 | 50.500 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | C | 206 | PHE | 0 | -0.003 | 0.002 | 47.212 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | C | 207 | SER | 0 | -0.006 | -0.025 | 51.455 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | C | 208 | SER | 0 | -0.045 | -0.005 | 50.683 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | C | 209 | ASN | 0 | -0.026 | -0.036 | 52.830 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | C | 210 | THR | 0 | 0.081 | 0.026 | 52.515 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | C | 211 | ASN | 0 | -0.080 | -0.029 | 54.145 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | C | 212 | SER | 0 | -0.003 | 0.016 | 56.814 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | C | 213 | VAL | 0 | 0.016 | 0.003 | 57.872 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | C | 214 | ASN | 0 | 0.017 | 0.004 | 60.636 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | C | 215 | PRO | 0 | -0.019 | -0.014 | 63.185 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | C | 216 | LEU | 0 | -0.009 | -0.008 | 65.847 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | C | 217 | GLN | 0 | 0.024 | 0.036 | 65.247 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | C | 218 | THR | 0 | 0.003 | -0.007 | 69.708 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | C | 219 | THR | 0 | -0.048 | -0.031 | 68.096 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | C | 220 | PHE | 0 | -0.021 | -0.022 | 71.337 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | C | 221 | GLU | -1 | -0.907 | -0.939 | 74.747 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | C | 222 | SER | 0 | -0.064 | -0.022 | 78.419 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | C | 223 | THR | 0 | 0.019 | 0.011 | 81.297 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |