![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: ZVG8N
Calculation Name: 2D1L-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2D1L
Chain ID: A
UniProt ID: Q8R1S4
Base Structure: X-ray
Registration Date: 2023-09-23
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 | 249 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2481486.623202 |
---|---|
FMO2-HF: Nuclear repulsion | 2381451.834706 |
FMO2-HF: Total energy | -100034.788496 |
FMO2-MP2: Total energy | -100321.228644 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F036071/ligand_interaction/ligand_F036071.png)
Ligand Interaction
![ligand interaction](./Kdata/F036071/ligand_interaction/ligand_interaction_F036071.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:-2:ALA)
Summations of interaction energy for
fragment #1(A:-2:ALA)
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. |
-1.102 | 3.101 | 1.647 | -2.411 | -3.439 | -0.004 |
Interaction energy analysis for fragmet #1(A:-2:ALA)
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 | 0 | HIS | 0 | 0.013 | -0.003 | 3.810 | -1.326 | 0.112 | -0.023 | -0.746 | -0.669 | 0.003 |
4 | A | 1 | MET | 0 | 0.039 | 0.017 | 6.716 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 2 | GLU | -1 | -0.796 | -0.903 | 2.412 | 1.755 | 2.516 | 1.400 | -0.995 | -1.165 | -0.003 |
6 | A | 3 | ALA | 0 | -0.008 | 0.005 | 4.452 | -0.214 | -0.129 | -0.001 | -0.012 | -0.072 | 0.000 |
7 | A | 4 | VAL | 0 | -0.034 | -0.022 | 5.966 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 5 | ILE | 0 | 0.054 | 0.039 | 7.277 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 6 | GLU | -1 | -0.784 | -0.876 | 5.326 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 7 | LYS | 1 | 0.842 | 0.919 | 8.465 | 0.366 | 0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 8 | GLU | -1 | -0.830 | -0.894 | 11.415 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 9 | CYS | 0 | -0.052 | -0.026 | 10.842 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 10 | SER | 0 | -0.067 | -0.040 | 11.425 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 11 | ALA | 0 | -0.002 | 0.011 | 13.987 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 12 | LEU | 0 | -0.014 | -0.005 | 15.325 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 13 | GLY | 0 | 0.021 | 0.009 | 16.581 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 14 | GLY | 0 | -0.028 | -0.020 | 17.801 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 15 | LEU | 0 | 0.010 | 0.013 | 19.741 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 16 | PHE | 0 | -0.003 | -0.013 | 21.132 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 17 | GLN | 0 | -0.030 | -0.030 | 21.602 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 18 | THR | 0 | -0.019 | -0.006 | 23.553 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 19 | ILE | 0 | 0.030 | 0.024 | 25.339 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 20 | ILE | 0 | -0.018 | -0.004 | 25.697 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 21 | SER | 0 | -0.034 | -0.020 | 27.513 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 22 | ASP | -1 | -0.896 | -0.948 | 29.241 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 23 | MET | 0 | -0.072 | -0.028 | 30.038 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 24 | LYS | 1 | 0.880 | 0.944 | 29.135 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 25 | GLY | 0 | 0.002 | 0.015 | 33.550 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 26 | SER | 0 | -0.036 | -0.033 | 35.318 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 27 | TYR | 0 | 0.012 | 0.002 | 35.142 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 28 | PRO | 0 | 0.077 | 0.040 | 39.578 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 29 | VAL | 0 | 0.005 | 0.011 | 41.084 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 30 | TRP | 0 | 0.012 | 0.002 | 38.990 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 31 | GLU | -1 | -0.816 | -0.929 | 43.009 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 32 | ASP | -1 | -0.870 | -0.909 | 46.043 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 33 | PHE | 0 | 0.009 | -0.001 | 47.090 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 34 | ILE | 0 | 0.050 | 0.022 | 46.251 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 35 | ASN | 0 | 0.010 | 0.017 | 50.024 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 36 | LYS | 1 | 0.830 | 0.883 | 50.981 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 37 | ALA | 0 | 0.025 | 0.025 | 52.544 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 38 | GLY | 0 | 0.065 | 0.030 | 54.140 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 39 | LYS | 1 | 0.844 | 0.912 | 54.813 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 40 | LEU | 0 | 0.025 | 0.016 | 57.165 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 41 | GLN | 0 | 0.007 | -0.002 | 58.140 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 42 | SER | 0 | -0.013 | -0.016 | 60.024 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 43 | GLN | 0 | -0.021 | -0.018 | 62.200 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 44 | LEU | 0 | 0.031 | 0.036 | 60.824 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 45 | ARG | 1 | 0.952 | 0.982 | 64.114 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 46 | THR | 0 | -0.010 | -0.020 | 66.095 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 47 | THR | 0 | -0.006 | -0.007 | 67.045 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 48 | VAL | 0 | 0.017 | 0.017 | 67.548 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 49 | VAL | 0 | -0.033 | -0.012 | 70.158 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 50 | ALA | 0 | 0.000 | 0.001 | 72.301 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 51 | ALA | 0 | 0.004 | -0.001 | 72.369 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 52 | ALA | 0 | -0.003 | -0.001 | 74.293 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 53 | ALA | 0 | -0.002 | -0.002 | 76.224 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 54 | PHE | 0 | 0.001 | 0.001 | 77.192 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 55 | LEU | 0 | 0.017 | 0.000 | 75.858 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 56 | ASP | -1 | -0.832 | -0.899 | 79.784 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 57 | ALA | 0 | -0.055 | -0.027 | 82.241 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 58 | PHE | 0 | -0.026 | -0.008 | 81.862 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 59 | GLN | 0 | 0.007 | -0.040 | 83.753 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 60 | LYS | 1 | 0.889 | 0.946 | 84.893 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 61 | VAL | 0 | -0.014 | 0.005 | 87.126 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 62 | ALA | 0 | 0.017 | 0.013 | 86.771 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 63 | ASP | -1 | -0.836 | -0.904 | 88.868 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 64 | MET | 0 | -0.046 | -0.020 | 91.327 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 65 | ALA | 0 | -0.005 | 0.004 | 91.855 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 66 | THR | 0 | 0.021 | 0.000 | 91.476 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 67 | ASN | 0 | -0.098 | -0.051 | 94.137 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 68 | THR | 0 | -0.063 | -0.028 | 96.935 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 69 | ARG | 1 | 0.964 | 0.961 | 99.221 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 70 | GLY | 0 | 0.043 | 0.027 | 99.930 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 71 | GLY | 0 | 0.090 | 0.044 | 97.454 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 72 | THR | 0 | -0.034 | -0.019 | 95.405 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 73 | ARG | 1 | 0.877 | 0.956 | 94.517 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 74 | GLU | -1 | -0.821 | -0.908 | 93.383 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 75 | ILE | 0 | 0.015 | 0.016 | 90.161 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 76 | GLY | 0 | 0.032 | 0.009 | 89.630 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 77 | SER | 0 | -0.036 | -0.026 | 89.173 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 78 | ALA | 0 | 0.017 | 0.009 | 86.960 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 79 | LEU | 0 | -0.006 | -0.003 | 85.243 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 80 | THR | 0 | 0.018 | 0.010 | 84.316 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 81 | ARG | 1 | 0.815 | 0.903 | 83.235 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 82 | MET | 0 | -0.006 | 0.013 | 79.639 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 83 | CYS | 0 | -0.025 | 0.010 | 79.550 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 84 | MET | 0 | -0.002 | -0.018 | 79.158 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 85 | ARG | 1 | 0.843 | 0.920 | 73.842 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 86 | HIS | 0 | -0.006 | -0.033 | 74.883 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 87 | ARG | 1 | 0.830 | 0.920 | 74.455 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 88 | SER | 0 | -0.056 | -0.031 | 72.423 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 89 | ILE | 0 | 0.021 | 0.007 | 69.692 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 90 | GLU | -1 | -0.759 | -0.872 | 69.554 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 91 | ALA | 0 | -0.026 | -0.019 | 69.695 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 92 | LYS | 1 | 0.913 | 0.938 | 66.416 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 93 | LEU | 0 | 0.013 | 0.008 | 64.788 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 94 | ARG | 1 | 0.808 | 0.887 | 64.949 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 95 | GLN | 0 | -0.066 | -0.031 | 63.770 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 96 | PHE | 0 | 0.038 | 0.025 | 58.476 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 97 | SER | 0 | -0.024 | -0.018 | 60.153 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 98 | SER | 0 | -0.005 | -0.012 | 60.416 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 99 | ALA | 0 | 0.062 | 0.043 | 57.700 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 100 | LEU | 0 | -0.014 | -0.005 | 54.999 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 101 | ILE | 0 | -0.041 | -0.033 | 55.232 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 102 | ASP | -1 | -0.897 | -0.954 | 55.156 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 103 | CYS | 0 | -0.080 | -0.034 | 53.427 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 104 | LEU | 0 | -0.021 | -0.014 | 49.330 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 105 | ILE | 0 | -0.038 | -0.014 | 50.475 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 106 | ASN | 0 | 0.042 | 0.016 | 50.788 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 107 | PRO | 0 | 0.027 | 0.018 | 49.186 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 108 | LEU | 0 | 0.002 | 0.003 | 44.649 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 109 | GLN | 0 | -0.045 | -0.033 | 45.856 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 110 | GLU | -1 | -0.918 | -0.960 | 46.501 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 111 | GLN | 0 | -0.063 | -0.014 | 41.143 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 112 | MET | 0 | -0.051 | -0.018 | 41.582 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 113 | GLU | -1 | -0.888 | -0.955 | 39.670 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 114 | GLU | -1 | -0.792 | -0.880 | 39.338 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 115 | TRP | 0 | 0.006 | -0.004 | 37.403 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 116 | LYS | 1 | 0.845 | 0.941 | 35.607 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 117 | LYS | 1 | 0.780 | 0.871 | 34.463 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 118 | VAL | 0 | 0.012 | 0.014 | 33.380 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 119 | ALA | 0 | 0.029 | 0.017 | 31.285 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 120 | ASN | 0 | 0.023 | -0.001 | 29.695 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 121 | GLN | 0 | -0.069 | -0.028 | 28.996 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 122 | LEU | 0 | 0.018 | 0.023 | 26.416 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 123 | ASP | -1 | -0.854 | -0.932 | 24.760 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 124 | LYS | 1 | 0.854 | 0.905 | 24.022 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 125 | ASP | -1 | -0.884 | -0.931 | 24.087 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 126 | HIS | 0 | -0.037 | -0.026 | 18.026 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 127 | ALA | 0 | 0.050 | 0.028 | 19.733 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 128 | LYS | 1 | 0.858 | 0.933 | 19.127 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 129 | GLU | -1 | -0.778 | -0.895 | 19.176 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 130 | TYR | 0 | 0.079 | 0.054 | 12.774 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 131 | LYS | 1 | 0.935 | 0.962 | 14.388 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 132 | LYS | 1 | 0.774 | 0.870 | 14.596 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 133 | ALA | 0 | 0.050 | 0.036 | 13.052 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 134 | ARG | 1 | 0.844 | 0.895 | 7.008 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 135 | GLN | 0 | -0.028 | -0.011 | 10.014 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 136 | GLU | -1 | -0.789 | -0.877 | 11.595 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 137 | ILE | 0 | 0.069 | 0.045 | 5.703 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 138 | LYS | 1 | 0.905 | 0.967 | 6.967 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 139 | LYS | 1 | 0.811 | 0.872 | 8.661 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 140 | LYS | 1 | 0.865 | 0.928 | 7.979 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 141 | SER | 0 | 0.019 | 0.004 | 4.456 | -0.223 | -0.110 | -0.001 | -0.008 | -0.105 | 0.000 |
145 | A | 142 | SER | 0 | -0.080 | -0.043 | 5.757 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 143 | ASP | -1 | -0.868 | -0.940 | 9.219 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 144 | THR | 0 | 0.030 | 0.003 | 5.472 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 145 | LEU | 0 | -0.002 | 0.008 | 8.102 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 146 | LYS | 1 | 0.824 | 0.902 | 9.004 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 147 | LEU | 0 | 0.046 | 0.018 | 11.011 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 148 | GLN | 0 | 0.051 | 0.036 | 5.518 | -0.268 | -0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 149 | LYS | 1 | 0.907 | 0.962 | 10.812 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 150 | LYS | 1 | 0.889 | 0.934 | 13.528 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 151 | ALA | 0 | 0.068 | 0.043 | 13.471 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 152 | LYS | 1 | 0.822 | 0.906 | 12.002 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 153 | LYS | 1 | 0.967 | 0.996 | 16.651 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 154 | VAL | 0 | 0.017 | 0.007 | 18.812 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 155 | ASP | -1 | -0.884 | -0.949 | 21.103 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 156 | ALA | 0 | -0.040 | -0.017 | 23.328 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 157 | GLN | 0 | 0.032 | 0.010 | 23.426 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 158 | GLY | 0 | 0.065 | 0.054 | 20.001 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 159 | ARG | 1 | 0.861 | 0.904 | 17.892 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 160 | GLY | 0 | 0.036 | 0.010 | 18.985 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 161 | ASP | -1 | -0.853 | -0.911 | 20.548 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 162 | ILE | 0 | -0.051 | -0.035 | 15.323 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 163 | GLN | 0 | -0.100 | -0.058 | 11.805 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 164 | PRO | 0 | 0.090 | 0.053 | 14.156 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 165 | GLN | 0 | -0.001 | 0.006 | 14.980 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 166 | LEU | 0 | -0.068 | -0.038 | 8.545 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 167 | ASP | -1 | -0.818 | -0.905 | 9.810 | 0.750 | 0.750 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 168 | SER | 0 | 0.011 | 0.001 | 10.697 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 169 | ALA | 0 | -0.053 | -0.024 | 9.355 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 170 | LEU | 0 | -0.012 | -0.018 | 4.591 | -0.006 | 0.097 | -0.001 | -0.009 | -0.093 | 0.000 |
174 | A | 171 | GLN | 0 | -0.032 | -0.008 | 6.517 | 0.577 | 0.577 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 172 | ASP | -1 | -0.750 | -0.856 | 9.187 | 0.461 | 0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 173 | VAL | 0 | -0.031 | -0.021 | 2.685 | -0.723 | -0.271 | 0.144 | -0.161 | -0.436 | 0.000 |
177 | A | 174 | ASN | 0 | 0.002 | 0.005 | 6.118 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 175 | ASP | -1 | -0.826 | -0.915 | 7.179 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 176 | LYS | 1 | 0.786 | 0.895 | 8.038 | -0.503 | -0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 177 | TYR | 0 | -0.020 | -0.020 | 3.188 | -1.667 | -0.416 | 0.129 | -0.480 | -0.899 | -0.004 |
181 | A | 178 | LEU | 0 | 0.057 | 0.038 | 8.232 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 179 | LEU | 0 | -0.014 | -0.005 | 11.251 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 180 | LEU | 0 | -0.041 | -0.011 | 9.761 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 181 | GLU | -1 | -0.793 | -0.908 | 11.815 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 182 | GLU | -1 | -0.874 | -0.927 | 13.478 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 183 | THR | 0 | -0.096 | -0.056 | 15.937 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 184 | GLU | -1 | -0.828 | -0.909 | 14.891 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 185 | LYS | 1 | 0.858 | 0.914 | 16.241 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 186 | GLN | 0 | -0.011 | -0.013 | 19.534 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 187 | ALA | 0 | -0.037 | -0.015 | 20.717 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 188 | VAL | 0 | 0.068 | 0.032 | 20.883 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 189 | ARG | 1 | 0.931 | 0.983 | 23.346 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 190 | LYS | 1 | 0.887 | 0.930 | 23.610 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 191 | ALA | 0 | 0.030 | 0.025 | 26.169 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 192 | LEU | 0 | 0.036 | 0.018 | 26.252 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 193 | ILE | 0 | -0.079 | -0.043 | 29.281 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 194 | GLU | -1 | -0.860 | -0.925 | 31.025 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 195 | GLU | -1 | -0.891 | -0.962 | 31.273 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 196 | ARG | 1 | 0.959 | 0.973 | 33.429 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 197 | GLY | 0 | 0.032 | 0.013 | 35.240 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 198 | ARG | 1 | 0.873 | 0.950 | 34.917 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 199 | PHE | 0 | 0.045 | 0.013 | 36.688 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 200 | CYS | 0 | -0.098 | -0.051 | 38.948 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 201 | THR | 0 | -0.018 | -0.013 | 40.572 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 202 | PHE | 0 | 0.047 | 0.024 | 42.876 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 203 | ILE | 0 | 0.004 | -0.002 | 43.085 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 204 | SER | 0 | -0.094 | -0.057 | 45.061 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 205 | MET | 0 | 0.002 | 0.025 | 45.615 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 206 | LEU | 0 | 0.031 | 0.017 | 48.900 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 207 | ARG | 1 | 0.884 | 0.932 | 47.292 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 208 | PRO | 0 | 0.030 | 0.023 | 51.906 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 209 | VAL | 0 | -0.013 | 0.004 | 53.950 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 210 | ILE | 0 | 0.018 | -0.005 | 53.353 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 211 | GLU | -1 | -0.940 | -0.966 | 56.269 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 212 | GLU | -1 | -0.858 | -0.920 | 58.131 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 213 | GLU | -1 | -0.942 | -0.961 | 58.159 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 214 | ILE | 0 | 0.009 | 0.004 | 56.934 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 215 | SER | 0 | -0.026 | -0.012 | 61.299 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 216 | MET | 0 | -0.038 | -0.025 | 63.738 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 217 | LEU | 0 | 0.019 | 0.009 | 62.481 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 218 | GLY | 0 | -0.026 | -0.006 | 66.685 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 219 | GLU | -1 | -0.781 | -0.858 | 69.337 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 220 | ILE | 0 | 0.013 | 0.010 | 67.600 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 221 | THR | 0 | 0.036 | 0.023 | 72.005 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 222 | HIS | 0 | 0.017 | 0.002 | 74.107 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 223 | LEU | 0 | 0.017 | 0.012 | 73.042 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 224 | GLN | 0 | 0.016 | 0.003 | 73.742 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 225 | THR | 0 | 0.000 | 0.006 | 77.671 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 226 | ILE | 0 | -0.008 | -0.008 | 79.468 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 227 | SER | 0 | -0.052 | -0.022 | 79.898 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 228 | GLU | -1 | -0.807 | -0.894 | 81.846 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 229 | ASP | -1 | -0.807 | -0.889 | 83.713 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 230 | LEU | 0 | 0.016 | 0.002 | 83.376 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 231 | LYS | 1 | 0.827 | 0.913 | 84.099 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 232 | SER | 0 | -0.066 | -0.038 | 87.202 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 233 | LEU | 0 | -0.006 | -0.008 | 89.346 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 234 | THR | 0 | -0.070 | -0.041 | 89.330 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 235 | MET | 0 | -0.042 | -0.015 | 89.423 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 236 | ASP | -1 | -0.870 | -0.930 | 93.551 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 237 | PRO | 0 | 0.042 | 0.020 | 93.891 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 238 | HIS | 0 | -0.065 | -0.022 | 96.579 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 239 | LYS | 1 | 0.840 | 0.912 | 99.727 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 240 | LEU | 0 | 0.021 | 0.009 | 100.464 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 241 | PRO | 0 | 0.021 | 0.025 | 98.330 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 242 | SER | 0 | 0.085 | 0.027 | 100.594 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 243 | SER | 0 | -0.025 | -0.019 | 98.004 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 244 | SER | 0 | -0.057 | -0.056 | 100.678 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 245 | GLU | -1 | -0.963 | -0.958 | 102.957 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 246 | GLN | 0 | -0.066 | -0.021 | 103.702 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |