![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 76MRK
Calculation Name: 2YVU-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2YVU
Chain ID: A
UniProt ID: Q9YCR6
Base Structure: X-ray
Registration Date: 2023-09-22
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | 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 | 179 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1941540.215326 |
---|---|
FMO2-HF: Nuclear repulsion | 1871479.534819 |
FMO2-HF: Total energy | -70060.680507 |
FMO2-MP2: Total energy | -70268.822986 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F034154/ligand_interaction/ligand_F034154.png)
Ligand Interaction
![ligand interaction](./Kdata/F034154/ligand_interaction/ligand_interaction_F034154.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(A:8:LYS)
Summations of interaction energy for
fragment #1(A:8:LYS)
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. |
-103.243 | -93.037 | 15.777 | -9.945 | -16.037 | -0.106 |
Interaction energy analysis for fragmet #1(A:8:LYS)
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 | A | 10 | ILE | 0 | 0.020 | 0.031 | 2.594 | -4.306 | -0.779 | 0.242 | -1.400 | -2.369 | -0.003 |
4 | A | 11 | GLU | -1 | -0.914 | -0.953 | 4.747 | -19.311 | -19.266 | -0.001 | -0.006 | -0.038 | 0.000 |
5 | A | 12 | LYS | 1 | 0.896 | 0.939 | 8.529 | 21.843 | 21.843 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 13 | GLY | 0 | -0.009 | 0.013 | 8.655 | -2.588 | -2.588 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 14 | ILE | 0 | 0.013 | -0.007 | 9.534 | 1.685 | 1.685 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 15 | VAL | 0 | 0.010 | 0.008 | 12.211 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 16 | VAL | 0 | -0.015 | -0.001 | 13.007 | 0.728 | 0.728 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 17 | TRP | 0 | 0.016 | -0.003 | 15.776 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 18 | LEU | 0 | -0.008 | -0.012 | 18.084 | 0.540 | 0.540 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 19 | THR | 0 | -0.015 | 0.004 | 21.193 | 0.671 | 0.671 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 20 | GLY | 0 | 0.066 | 0.017 | 24.925 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 21 | LEU | 0 | 0.002 | 0.014 | 27.596 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 22 | PRO | 0 | 0.002 | -0.003 | 29.115 | -0.468 | -0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 23 | GLY | 0 | 0.062 | 0.025 | 29.251 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 24 | SER | 0 | -0.022 | -0.018 | 27.022 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 25 | GLY | 0 | 0.050 | 0.021 | 25.144 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 26 | LYS | 1 | 0.899 | 0.960 | 22.409 | 11.636 | 11.636 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 27 | THR | 0 | 0.098 | 0.030 | 20.774 | -0.697 | -0.697 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 28 | THR | 0 | 0.009 | 0.015 | 20.119 | -0.599 | -0.599 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 29 | ILE | 0 | 0.004 | 0.003 | 17.678 | -0.793 | -0.793 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 30 | ALA | 0 | 0.020 | 0.000 | 16.438 | -1.149 | -1.149 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 31 | THR | 0 | 0.023 | 0.016 | 15.133 | -1.375 | -1.375 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 32 | ARG | 1 | 0.884 | 0.949 | 14.994 | 15.201 | 15.201 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 33 | LEU | 0 | 0.023 | 0.018 | 10.927 | -1.146 | -1.146 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 34 | ALA | 0 | 0.021 | -0.004 | 10.751 | -2.672 | -2.672 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 35 | ASP | -1 | -0.871 | -0.936 | 10.349 | -25.462 | -25.462 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 36 | LEU | 0 | -0.051 | -0.026 | 9.456 | -1.792 | -1.792 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 37 | LEU | 0 | 0.023 | 0.011 | 6.009 | -3.899 | -3.899 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 38 | GLN | 0 | 0.018 | 0.013 | 5.433 | -7.174 | -7.174 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 39 | LYS | 1 | 0.891 | 0.965 | 6.699 | 19.752 | 19.752 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 40 | GLU | -1 | -0.779 | -0.801 | 3.344 | -55.926 | -55.530 | 0.011 | -0.087 | -0.320 | -0.001 |
34 | A | 41 | GLY | 0 | -0.051 | -0.038 | 2.866 | -25.778 | -22.201 | 0.444 | -2.028 | -1.993 | -0.020 |
35 | A | 42 | TYR | 0 | -0.020 | -0.018 | 2.252 | -28.919 | -26.661 | 15.068 | -6.543 | -10.782 | -0.082 |
36 | A | 43 | ARG | 1 | 0.983 | 0.993 | 3.557 | 39.540 | 39.853 | 0.014 | 0.126 | -0.452 | 0.000 |
37 | A | 44 | VAL | 0 | -0.027 | -0.018 | 5.851 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 45 | GLU | -1 | -0.892 | -0.945 | 9.104 | -19.838 | -19.838 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 46 | VAL | 0 | -0.018 | -0.002 | 12.756 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 47 | LEU | 0 | -0.001 | 0.006 | 15.780 | 0.936 | 0.936 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 48 | ASP | -1 | -0.828 | -0.936 | 18.882 | -14.271 | -14.271 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 49 | GLY | 0 | -0.012 | -0.026 | 22.157 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 50 | ASP | -1 | -0.936 | -0.963 | 25.328 | -11.036 | -11.036 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 51 | TRP | 0 | 0.045 | 0.020 | 20.657 | 0.295 | 0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 52 | ALA | 0 | 0.006 | -0.009 | 23.854 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 53 | ARG | 1 | 0.882 | 0.940 | 25.174 | 10.825 | 10.825 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 54 | THR | 0 | 0.010 | 0.015 | 26.743 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 55 | THR | 0 | 0.020 | 0.021 | 23.480 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 56 | VAL | 0 | -0.027 | -0.017 | 22.909 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 57 | SER | 0 | -0.082 | -0.090 | 26.145 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 58 | GLU | -1 | -0.948 | -0.952 | 28.919 | -9.568 | -9.568 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 59 | GLY | 0 | 0.005 | 0.024 | 30.943 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 60 | ALA | 0 | -0.066 | -0.022 | 32.787 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 61 | GLY | 0 | 0.034 | 0.035 | 34.845 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 62 | PHE | 0 | -0.005 | -0.030 | 34.160 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 63 | THR | 0 | 0.071 | 0.041 | 37.016 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 64 | ARG | 1 | 1.005 | 1.002 | 35.989 | 8.309 | 8.309 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 65 | GLU | -1 | -0.892 | -0.965 | 35.592 | -8.235 | -8.235 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 66 | GLU | -1 | -0.965 | -0.968 | 34.741 | -8.809 | -8.809 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 67 | ARG | 1 | 0.948 | 0.966 | 32.183 | 8.963 | 8.963 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 68 | LEU | 0 | 0.020 | 0.014 | 30.730 | -0.448 | -0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 69 | ARG | 1 | 0.946 | 0.976 | 30.375 | 8.388 | 8.388 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 70 | HIS | 0 | 0.037 | 0.043 | 26.401 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 71 | LEU | 0 | 0.024 | 0.008 | 26.153 | -0.459 | -0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 72 | LYS | 1 | 0.981 | 0.989 | 25.499 | 9.759 | 9.759 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 73 | ARG | 1 | 0.884 | 0.938 | 25.408 | 10.483 | 10.483 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 74 | ILE | 0 | -0.012 | -0.004 | 21.301 | -0.432 | -0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 75 | ALA | 0 | 0.019 | 0.007 | 21.165 | -0.729 | -0.729 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 76 | TRP | 0 | -0.003 | -0.004 | 20.845 | -0.578 | -0.578 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 77 | ILE | 0 | -0.017 | 0.010 | 18.305 | -0.440 | -0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 78 | ALA | 0 | 0.021 | 0.003 | 16.867 | -0.851 | -0.851 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 79 | ARG | 1 | 0.795 | 0.911 | 15.953 | 12.508 | 12.508 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 80 | LEU | 0 | -0.026 | -0.024 | 16.190 | -0.625 | -0.625 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 81 | LEU | 0 | 0.020 | 0.018 | 13.038 | -0.652 | -0.652 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 82 | ALA | 0 | 0.063 | 0.037 | 11.736 | -1.514 | -1.514 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 83 | ARG | 1 | 0.836 | 0.930 | 11.519 | 13.851 | 13.851 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 84 | ASN | 0 | -0.108 | -0.075 | 11.550 | 0.511 | 0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 85 | GLY | 0 | 0.067 | 0.042 | 7.541 | -0.902 | -0.902 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 86 | VAL | 0 | -0.077 | -0.026 | 6.755 | -4.186 | -4.186 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 87 | ILE | 0 | 0.009 | 0.008 | 5.641 | 2.115 | 2.115 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 88 | VAL | 0 | -0.001 | -0.013 | 9.391 | 0.687 | 0.687 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 89 | ILE | 0 | -0.004 | 0.009 | 11.354 | 0.816 | 0.816 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 90 | CYS | 0 | -0.029 | -0.011 | 14.801 | 0.968 | 0.968 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 91 | SER | 0 | -0.008 | 0.009 | 18.531 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 92 | PHE | 0 | 0.039 | 0.004 | 20.868 | 0.607 | 0.607 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 93 | VAL | 0 | -0.053 | -0.008 | 24.811 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 94 | SER | 0 | 0.010 | -0.013 | 26.305 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 95 | PRO | 0 | 0.047 | 0.018 | 28.846 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 96 | TYR | 0 | -0.049 | -0.065 | 31.599 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 97 | LYS | 1 | 0.947 | 0.980 | 30.405 | 8.984 | 8.984 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 98 | GLN | 0 | 0.016 | 0.013 | 30.210 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 99 | ALA | 0 | -0.006 | -0.008 | 30.263 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 100 | ARG | 1 | 0.833 | 0.890 | 25.780 | 11.009 | 11.009 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 101 | ASN | 0 | 0.015 | 0.006 | 25.966 | -0.716 | -0.716 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 102 | MET | 0 | -0.097 | -0.039 | 27.286 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 103 | VAL | 0 | 0.019 | 0.006 | 22.471 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 104 | ARG | 1 | 0.814 | 0.902 | 21.575 | 13.486 | 13.486 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 105 | ARG | 1 | 0.930 | 0.967 | 22.877 | 10.240 | 10.240 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 106 | ILE | 0 | -0.017 | 0.005 | 22.302 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 107 | VAL | 0 | 0.008 | -0.007 | 17.784 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 108 | GLU | -1 | -0.833 | -0.934 | 19.461 | -14.227 | -14.227 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 109 | GLU | -1 | -0.908 | -0.929 | 21.241 | -11.932 | -11.932 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 110 | GLU | -1 | -0.908 | -0.941 | 17.214 | -15.018 | -15.018 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 111 | GLY | 0 | 0.016 | 0.000 | 18.211 | -0.502 | -0.502 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 112 | ILE | 0 | -0.091 | -0.034 | 14.087 | -1.003 | -1.003 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 113 | PRO | 0 | 0.038 | 0.017 | 13.503 | 0.998 | 0.998 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 114 | PHE | 0 | 0.028 | 0.003 | 15.793 | -0.572 | -0.572 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 115 | LEU | 0 | -0.007 | -0.010 | 14.187 | 0.792 | 0.792 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 116 | GLU | -1 | -0.836 | -0.917 | 18.165 | -12.715 | -12.715 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 117 | ILE | 0 | -0.001 | 0.004 | 17.568 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 118 | TYR | 0 | 0.005 | -0.011 | 21.135 | 0.482 | 0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 119 | VAL | 0 | -0.014 | 0.002 | 22.169 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 120 | LYS | 1 | 0.938 | 0.967 | 24.725 | 10.721 | 10.721 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 121 | ALA | 0 | 0.026 | 0.009 | 28.124 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 122 | SER | 0 | 0.004 | 0.020 | 30.883 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 123 | LEU | 0 | 0.048 | -0.004 | 34.524 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 124 | GLU | -1 | -0.915 | -0.964 | 36.478 | -7.765 | -7.765 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 125 | GLU | -1 | -0.840 | -0.899 | 33.157 | -9.210 | -9.210 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 126 | VAL | 0 | -0.046 | -0.031 | 31.544 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 127 | ILE | 0 | -0.039 | -0.016 | 34.171 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 128 | ARG | 1 | 0.894 | 0.930 | 37.502 | 8.438 | 8.438 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 129 | ARG | 1 | 0.802 | 0.919 | 28.756 | 10.605 | 10.605 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 130 | ASP | -1 | -0.876 | -0.937 | 34.040 | -9.298 | -9.298 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 131 | PRO | 0 | 0.050 | 0.030 | 36.135 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 132 | LYS | 1 | 0.960 | 0.971 | 37.978 | 8.412 | 8.412 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 133 | GLY | 0 | 0.002 | 0.004 | 36.337 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 134 | LEU | 0 | -0.013 | 0.002 | 37.338 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 135 | TYR | 0 | 0.019 | -0.004 | 39.559 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 136 | LYS | 1 | 0.923 | 0.973 | 37.995 | 8.543 | 8.543 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 137 | LYS | 1 | 0.958 | 0.972 | 33.867 | 9.352 | 9.352 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 138 | ALA | 0 | 0.035 | 0.022 | 39.940 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 139 | LEU | 0 | -0.038 | -0.016 | 43.381 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 140 | LYS | 1 | 0.785 | 0.904 | 38.596 | 8.300 | 8.300 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 141 | GLY | 0 | 0.024 | 0.010 | 43.032 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 142 | GLU | -1 | -0.909 | -0.932 | 37.941 | -8.584 | -8.584 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 143 | LEU | 0 | 0.071 | 0.016 | 38.488 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 144 | GLU | -1 | -0.894 | -0.943 | 39.207 | -7.823 | -7.823 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 145 | ASN | 0 | -0.044 | -0.025 | 34.511 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 146 | PHE | 0 | -0.035 | -0.026 | 34.265 | -0.373 | -0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 147 | THR | 0 | 0.073 | -0.011 | 33.925 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 148 | GLY | 0 | -0.127 | -0.033 | 35.848 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 149 | ILE | 0 | -0.020 | -0.009 | 36.544 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 150 | THR | 0 | -0.014 | -0.010 | 38.304 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 151 | ASP | -1 | -0.848 | -0.875 | 36.332 | -8.443 | -8.443 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 152 | PRO | 0 | 0.013 | 0.023 | 36.353 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 153 | TYR | 0 | -0.027 | -0.029 | 27.941 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 154 | GLU | -1 | -0.861 | -0.935 | 33.319 | -8.914 | -8.914 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 155 | PRO | 0 | -0.004 | -0.008 | 30.616 | -0.370 | -0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 156 | PRO | 0 | -0.031 | -0.019 | 26.360 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 157 | GLU | -1 | -0.843 | -0.914 | 29.119 | -9.476 | -9.476 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 158 | ASN | 0 | -0.052 | -0.037 | 27.417 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 159 | PRO | 0 | -0.031 | 0.009 | 23.991 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 160 | GLN | 0 | 0.088 | 0.055 | 19.443 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 161 | LEU | 0 | 0.009 | 0.007 | 17.593 | -0.405 | -0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 162 | VAL | 0 | -0.006 | 0.002 | 21.527 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 163 | LEU | 0 | -0.026 | -0.013 | 18.945 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 164 | ASP | -1 | -0.787 | -0.892 | 23.308 | -10.539 | -10.539 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 165 | THR | 0 | -0.057 | -0.044 | 24.718 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 166 | GLU | -1 | -0.886 | -0.956 | 26.958 | -9.491 | -9.491 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 167 | SER | 0 | -0.032 | -0.008 | 28.739 | 0.319 | 0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 168 | ASN | 0 | -0.051 | -0.019 | 24.465 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 169 | THR | 0 | 0.058 | 0.034 | 23.690 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 170 | ILE | 0 | 0.019 | -0.008 | 20.192 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 171 | GLU | -1 | -0.872 | -0.943 | 19.251 | -14.936 | -14.936 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 172 | HIS | 0 | 0.010 | 0.017 | 18.660 | -0.863 | -0.863 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 173 | ASN | 0 | 0.018 | -0.016 | 19.284 | -0.730 | -0.730 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 174 | VAL | 0 | -0.018 | -0.008 | 14.607 | -0.544 | -0.544 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 175 | SER | 0 | -0.004 | 0.002 | 14.612 | -1.874 | -1.874 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 176 | TYR | 0 | 0.014 | 0.007 | 14.923 | -0.988 | -0.988 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 177 | LEU | 0 | -0.005 | -0.020 | 14.596 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 178 | TYR | 0 | -0.077 | -0.112 | 7.119 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 179 | SER | 0 | -0.003 | 0.004 | 10.827 | -2.325 | -2.325 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 180 | LEU | 0 | -0.020 | 0.007 | 12.660 | -0.552 | -0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 181 | VAL | 0 | 0.004 | -0.010 | 8.575 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 182 | LYS | 1 | 0.815 | 0.889 | 3.948 | 57.502 | 57.592 | -0.001 | -0.007 | -0.083 | 0.000 |
176 | A | 183 | ALA | 0 | -0.023 | 0.000 | 8.898 | -1.011 | -1.011 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 184 | VAL | 0 | -0.045 | -0.022 | 11.661 | 0.913 | 0.913 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 185 | ILE | 0 | -0.083 | -0.034 | 5.529 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 186 | GLU | -1 | -0.972 | -0.973 | 6.201 | -33.630 | -33.630 | 0.000 | 0.000 | 0.000 | 0.000 |