![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: JL159
Calculation Name: 5XW3-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5XW3
Chain ID: A
UniProt ID: A0A2A8
Base Structure: X-ray
Registration Date: 2023-09-20
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 | 265 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3241013.458943 |
---|---|
FMO2-HF: Nuclear repulsion | 3142282.046686 |
FMO2-HF: Total energy | -98731.412257 |
FMO2-MP2: Total energy | -99023.173355 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F030499/ligand_interaction/ligand_F030499.png)
Ligand Interaction
![ligand interaction](./Kdata/F030499/ligand_interaction/ligand_interaction_F030499.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:1:MET)
Summations of interaction energy for
fragment #1(A:1:MET)
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. |
-1.263 | 2.55 | 0.486 | -1.479 | -2.82 | 0.002 |
Interaction energy analysis for fragmet #1(A:1:MET)
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 | 3 | VAL | 0 | 0.002 | 0.007 | 3.240 | -1.717 | 0.948 | 0.392 | -1.037 | -2.019 | 0.001 |
4 | A | 4 | TYR | 0 | 0.053 | 0.021 | 5.133 | -0.207 | -0.146 | -0.001 | -0.005 | -0.056 | 0.000 |
5 | A | 5 | ARG | 1 | 0.791 | 0.878 | 2.704 | 0.346 | 1.433 | 0.095 | -0.437 | -0.745 | 0.001 |
6 | A | 6 | GLY | 0 | 0.064 | 0.028 | 8.848 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | VAL | 0 | 0.017 | 0.000 | 12.355 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | HIS | 0 | 0.078 | 0.046 | 13.333 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | GLU | -1 | -0.896 | -0.937 | 9.438 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | LEU | 0 | -0.059 | -0.025 | 13.089 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | ILE | 0 | -0.040 | -0.006 | 15.245 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | GLY | 0 | -0.043 | -0.026 | 17.673 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | HIS | 0 | -0.028 | -0.030 | 15.959 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | THR | 0 | -0.043 | -0.020 | 17.657 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | PRO | 0 | 0.020 | 0.010 | 19.524 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ILE | 0 | -0.009 | 0.001 | 21.119 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | VAL | 0 | -0.009 | -0.001 | 23.614 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | GLU | -1 | -0.808 | -0.883 | 25.883 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | ILE | 0 | -0.055 | -0.021 | 28.792 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | THR | 0 | -0.009 | -0.010 | 30.620 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | ARG | 1 | 0.912 | 0.960 | 31.441 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | PHE | 0 | -0.030 | -0.029 | 35.655 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | SER | 0 | -0.022 | -0.022 | 38.483 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | LEU | 0 | -0.001 | 0.011 | 36.571 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | PRO | 0 | 0.003 | 0.006 | 40.707 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | GLU | -1 | -0.869 | -0.932 | 40.757 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | GLY | 0 | -0.006 | -0.018 | 38.640 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | VAL | 0 | -0.052 | -0.004 | 37.957 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | ARG | 1 | 0.835 | 0.905 | 29.042 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LEU | 0 | 0.013 | 0.006 | 33.420 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | PHE | 0 | -0.013 | -0.003 | 27.820 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | ALA | 0 | 0.020 | 0.017 | 28.809 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | LYS | 1 | 0.823 | 0.906 | 21.785 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | LEU | 0 | 0.000 | -0.008 | 23.912 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | GLU | -1 | -0.687 | -0.819 | 24.070 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | PHE | 0 | -0.008 | 0.000 | 25.046 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | TYR | 0 | -0.021 | -0.024 | 19.750 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | ASN | 0 | -0.065 | -0.015 | 20.514 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | PRO | 0 | 0.013 | 0.015 | 18.289 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | GLY | 0 | -0.034 | -0.028 | 20.873 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | GLY | 0 | -0.020 | -0.001 | 23.993 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | SER | 0 | -0.049 | -0.035 | 25.665 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | VAL | 0 | 0.092 | 0.031 | 25.623 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | LYS | 1 | 0.930 | 0.967 | 26.634 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | ASP | -1 | -0.758 | -0.852 | 22.607 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | ARG | 1 | 0.706 | 0.796 | 21.614 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | LEU | 0 | -0.017 | 0.008 | 24.256 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | GLY | 0 | 0.027 | 0.001 | 26.207 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | ARG | 1 | 0.956 | 0.976 | 16.221 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | GLU | -1 | -0.789 | -0.883 | 23.086 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | LEU | 0 | -0.078 | -0.026 | 25.084 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | ILE | 0 | 0.015 | 0.004 | 23.178 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | GLU | -1 | -0.883 | -0.959 | 19.806 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | ASP | -1 | -0.858 | -0.929 | 23.945 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | ALA | 0 | -0.019 | -0.013 | 27.345 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | LEU | 0 | 0.001 | 0.007 | 22.714 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | GLU | -1 | -0.947 | -0.950 | 24.495 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | LYS | 1 | 0.771 | 0.886 | 26.776 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | GLY | 0 | -0.024 | -0.016 | 29.207 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | LEU | 0 | -0.104 | -0.056 | 30.614 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | VAL | 0 | -0.040 | -0.017 | 27.864 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | THR | 0 | -0.012 | -0.004 | 26.848 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | GLU | -1 | -0.787 | -0.924 | 19.978 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | GLY | 0 | -0.036 | 0.006 | 24.628 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | GLY | 0 | -0.048 | -0.031 | 26.307 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | THR | 0 | -0.064 | -0.043 | 28.314 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | ILE | 0 | -0.036 | -0.022 | 27.708 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | ILE | 0 | -0.013 | -0.016 | 30.801 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLU | -1 | -0.779 | -0.915 | 31.479 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | PRO | 0 | -0.032 | 0.003 | 34.482 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | THR | 0 | 0.025 | 0.008 | 36.259 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ALA | 0 | 0.019 | 0.012 | 31.912 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | GLY | 0 | 0.033 | 0.035 | 32.280 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | ASN | 0 | -0.112 | -0.087 | 32.501 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | THR | 0 | 0.024 | 0.012 | 28.061 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | GLY | 0 | 0.007 | 0.015 | 26.944 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | ILE | 0 | -0.010 | -0.025 | 21.888 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | GLY | 0 | 0.029 | 0.014 | 22.393 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | LEU | 0 | 0.010 | 0.015 | 22.806 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | ALA | 0 | -0.009 | -0.007 | 24.218 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | LEU | 0 | -0.008 | -0.006 | 18.694 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | ALA | 0 | 0.040 | 0.016 | 19.578 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | ALA | 0 | 0.017 | 0.000 | 20.726 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | LEU | 0 | -0.019 | -0.004 | 19.039 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | GLN | 0 | -0.060 | -0.026 | 15.773 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | HIS | 1 | 0.810 | 0.922 | 17.871 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | ASP | -1 | -0.874 | -0.929 | 20.616 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | LEU | 0 | -0.056 | -0.015 | 22.462 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | ARG | 1 | 0.929 | 0.960 | 25.435 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | VAL | 0 | 0.048 | 0.026 | 26.703 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | ILE | 0 | -0.036 | -0.020 | 29.447 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | VAL | 0 | 0.001 | 0.004 | 32.211 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | CYS | 0 | -0.071 | -0.032 | 34.682 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | VAL | 0 | 0.032 | 0.015 | 37.943 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | PRO | 0 | 0.001 | 0.026 | 40.060 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | GLU | -1 | -0.874 | -0.944 | 42.622 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | LYS | 1 | 0.909 | 0.944 | 42.903 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | PHE | 0 | -0.028 | -0.006 | 38.592 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | SER | 0 | 0.001 | 0.001 | 37.570 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | ILE | 0 | 0.048 | 0.029 | 37.721 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | GLU | -1 | -0.784 | -0.897 | 35.262 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | LYS | 1 | 0.886 | 0.944 | 29.293 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | GLN | 0 | -0.023 | -0.008 | 33.086 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | GLU | -1 | -0.954 | -0.973 | 33.392 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | LEU | 0 | -0.020 | -0.006 | 27.246 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | MET | 0 | 0.009 | -0.002 | 28.398 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | LYS | 1 | 0.966 | 0.979 | 29.270 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | ALA | 0 | -0.045 | -0.005 | 27.277 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | LEU | 0 | -0.056 | -0.034 | 23.600 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLY | 0 | 0.001 | 0.009 | 25.215 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | ALA | 0 | -0.024 | 0.002 | 27.032 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | THR | 0 | -0.049 | -0.027 | 29.695 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | VAL | 0 | 0.008 | 0.009 | 33.057 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | VAL | 0 | -0.053 | -0.025 | 35.903 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | HIS | 0 | -0.009 | -0.037 | 39.359 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | THR | 0 | -0.033 | -0.018 | 42.381 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | PRO | 0 | 0.014 | -0.001 | 44.687 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | THR | 0 | 0.031 | 0.008 | 46.579 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | GLU | -1 | -0.912 | -0.955 | 48.062 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | GLN | 0 | -0.016 | 0.001 | 48.404 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | GLY | 0 | 0.038 | 0.046 | 46.082 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | MET | 0 | 0.041 | 0.011 | 39.063 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | THR | 0 | 0.002 | -0.021 | 43.628 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | GLY | 0 | 0.037 | 0.004 | 45.794 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | ALA | 0 | -0.027 | -0.010 | 40.791 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | ILE | 0 | 0.014 | 0.005 | 41.077 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | ALA | 0 | -0.040 | -0.011 | 42.208 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | LYS | 1 | 1.011 | 1.005 | 41.414 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ALA | 0 | 0.032 | 0.001 | 38.224 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | LYS | 1 | 0.902 | 0.946 | 39.656 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | GLU | -1 | -0.977 | -0.995 | 41.722 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | LEU | 0 | 0.004 | 0.000 | 38.670 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | VAL | 0 | 0.035 | 0.009 | 36.719 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | ASN | 0 | -0.094 | -0.032 | 38.805 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | GLU | -1 | -0.975 | -0.984 | 40.439 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | ILE | 0 | -0.081 | -0.033 | 34.679 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | PRO | 0 | 0.003 | 0.014 | 35.451 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | ASN | 0 | -0.006 | 0.010 | 28.784 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | SER | 0 | 0.032 | 0.020 | 31.968 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | TYR | 0 | 0.047 | 0.019 | 30.782 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | SER | 0 | -0.030 | -0.012 | 33.204 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | PRO | 0 | -0.018 | 0.013 | 32.419 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | SER | 0 | 0.047 | 0.017 | 34.811 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | GLN | 0 | 0.057 | 0.015 | 36.417 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | PHE | 0 | 0.006 | -0.001 | 35.824 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | ALA | 0 | -0.030 | -0.023 | 33.091 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | ASN | 0 | -0.055 | -0.048 | 32.227 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | GLU | -1 | -0.888 | -0.941 | 33.271 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | ALA | 0 | 0.005 | -0.005 | 34.819 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | ASN | 0 | 0.048 | 0.025 | 31.521 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | PRO | 0 | 0.054 | 0.021 | 31.871 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ARG | 1 | 0.815 | 0.895 | 29.067 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | ALA | 0 | 0.080 | 0.035 | 26.433 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | TYR | 0 | -0.011 | -0.006 | 26.144 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | PHE | 0 | -0.032 | 0.006 | 27.782 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | LYS | 1 | 0.928 | 0.961 | 24.866 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | THR | 0 | -0.016 | -0.004 | 21.994 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | LEU | 0 | 0.010 | 0.004 | 23.185 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | GLY | 0 | 0.047 | 0.014 | 25.128 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | PRO | 0 | -0.026 | -0.028 | 22.862 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | GLU | -1 | -0.735 | -0.833 | 20.006 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | LEU | 0 | -0.015 | -0.002 | 22.305 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | TRP | 0 | 0.046 | 0.026 | 25.394 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | SER | 0 | -0.036 | -0.016 | 19.523 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | ALA | 0 | -0.009 | -0.003 | 21.472 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | LEU | 0 | 0.000 | -0.005 | 22.371 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | ASN | 0 | -0.017 | 0.003 | 23.373 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | GLY | 0 | -0.017 | -0.022 | 26.031 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | GLU | -1 | -0.999 | -0.981 | 28.843 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | ILE | 0 | -0.049 | -0.032 | 28.253 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | ASN | 0 | 0.023 | 0.017 | 32.465 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | ILE | 0 | 0.018 | 0.015 | 35.652 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | PHE | 0 | -0.019 | -0.006 | 31.292 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | VAL | 0 | 0.050 | 0.026 | 34.646 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | ALA | 0 | -0.001 | 0.003 | 33.622 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | GLY | 0 | 0.048 | 0.044 | 35.409 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | ALA | 0 | 0.027 | -0.002 | 36.429 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | GLY | 0 | 0.041 | 0.035 | 37.692 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | THR | 0 | 0.012 | 0.001 | 36.464 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | GLY | 0 | -0.039 | -0.019 | 34.003 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | GLY | 0 | 0.007 | 0.009 | 33.808 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | THR | 0 | -0.023 | -0.036 | 29.927 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | PHE | 0 | -0.019 | -0.008 | 32.653 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | MET | 0 | 0.030 | 0.034 | 32.852 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | GLY | 0 | 0.014 | 0.026 | 32.546 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | THR | 0 | 0.026 | -0.020 | 29.138 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | ALA | 0 | 0.018 | 0.005 | 31.293 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | SER | 0 | -0.029 | -0.017 | 34.281 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | TYR | 0 | 0.023 | 0.021 | 26.095 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | LEU | 0 | -0.012 | -0.015 | 29.434 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | LYS | 1 | 0.860 | 0.939 | 32.398 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | GLU | -1 | -0.957 | -0.974 | 32.917 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | LYS | 1 | 0.820 | 0.932 | 27.286 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | ASN | 0 | 0.025 | 0.009 | 32.495 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | ILE | 0 | 0.032 | 0.023 | 35.503 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | ASP | -1 | -0.940 | -0.974 | 38.736 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | ILE | 0 | -0.106 | -0.046 | 33.119 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | LYS | 1 | 0.852 | 0.910 | 37.512 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | THR | 0 | -0.045 | -0.026 | 36.424 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | VAL | 0 | 0.012 | -0.005 | 38.256 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | ILE | 0 | -0.023 | -0.014 | 38.689 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | VAL | 0 | -0.024 | -0.022 | 38.486 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | GLU | -1 | -0.896 | -0.951 | 40.610 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | PRO | 0 | -0.009 | -0.001 | 41.514 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | GLU | -1 | -0.854 | -0.958 | 43.894 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | GLY | 0 | -0.061 | -0.007 | 45.883 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 236 | PHE | 0 | -0.035 | -0.024 | 41.364 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 237 | ASP | -1 | -0.854 | -0.916 | 41.582 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 238 | GLU | -1 | -0.912 | -0.966 | 43.122 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 239 | ILE | 0 | -0.048 | -0.009 | 43.215 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 240 | HIS | 0 | -0.039 | -0.026 | 42.495 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 241 | THR | 0 | 0.002 | -0.004 | 44.169 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 242 | ILE | 0 | -0.094 | -0.043 | 42.247 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 243 | SER | 0 | 0.044 | 0.028 | 45.329 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 244 | ASP | -1 | -0.817 | -0.920 | 44.484 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 245 | ARG | 1 | 0.870 | 0.933 | 44.611 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 246 | ASN | 0 | 0.028 | -0.013 | 45.047 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 247 | ALA | 0 | 0.030 | 0.034 | 40.600 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 248 | PHE | 0 | -0.015 | -0.010 | 40.552 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 249 | LEU | 0 | -0.065 | -0.036 | 41.614 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 250 | ARG | 1 | 0.917 | 0.941 | 38.890 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 251 | VAL | 0 | -0.001 | 0.013 | 36.521 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 252 | LYS | 1 | 0.920 | 0.955 | 37.019 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 253 | GLU | -1 | -0.876 | -0.923 | 38.667 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 254 | LEU | 0 | 0.013 | 0.009 | 33.318 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 255 | ALA | 0 | 0.011 | 0.023 | 33.895 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 256 | GLN | 0 | -0.078 | -0.039 | 34.679 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 257 | LYS | 1 | 0.862 | 0.928 | 36.250 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 258 | GLU | -1 | -0.806 | -0.917 | 31.263 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 259 | GLY | 0 | -0.023 | 0.021 | 30.444 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 260 | LEU | 0 | -0.020 | -0.020 | 27.715 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 261 | LEU | 0 | -0.036 | -0.020 | 29.938 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 262 | VAL | 0 | -0.023 | -0.008 | 30.300 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 263 | GLY | 0 | 0.015 | 0.008 | 32.474 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 264 | SER | 0 | 0.011 | -0.018 | 34.995 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 265 | SER | 0 | 0.021 | 0.011 | 35.150 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 266 | SER | 0 | 0.008 | -0.017 | 32.523 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 267 | GLY | 0 | -0.019 | 0.012 | 34.617 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 268 | ALA | 0 | 0.005 | -0.012 | 37.736 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 269 | ALA | 0 | 0.020 | 0.009 | 35.139 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 270 | PHE | 0 | 0.020 | 0.004 | 35.359 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 271 | HIS | 0 | 0.021 | 0.014 | 37.219 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 272 | ALA | 0 | 0.030 | 0.009 | 39.642 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 273 | SER | 0 | -0.004 | -0.014 | 36.544 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 274 | LEU | 0 | -0.035 | -0.015 | 38.819 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 275 | LEU | 0 | -0.016 | 0.007 | 41.061 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 276 | GLU | -1 | -0.792 | -0.873 | 40.425 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 277 | ALA | 0 | -0.010 | -0.025 | 39.369 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 278 | GLU | -1 | -0.960 | -0.972 | 41.266 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 279 | LYS | 1 | 0.875 | 0.945 | 44.868 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 280 | ALA | 0 | -0.025 | 0.004 | 41.262 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 281 | ALA | 0 | 0.020 | 0.020 | 43.296 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 282 | PRO | 0 | 0.004 | 0.035 | 41.155 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 283 | GLY | 0 | -0.029 | -0.009 | 37.666 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 284 | THR | 0 | -0.078 | -0.076 | 37.151 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 285 | ASN | 0 | 0.026 | 0.001 | 31.465 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 286 | ILE | 0 | -0.007 | -0.010 | 34.507 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 287 | VAL | 0 | 0.024 | 0.016 | 29.202 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 288 | THR | 0 | -0.030 | -0.030 | 31.481 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 289 | ILE | 0 | -0.022 | -0.018 | 28.887 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 290 | PHE | 0 | -0.028 | -0.016 | 29.224 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 291 | PRO | 0 | -0.006 | -0.014 | 28.949 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 292 | ASP | -1 | -0.759 | -0.869 | 29.706 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 293 | SER | 0 | 0.068 | 0.044 | 28.470 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 294 | SER | 0 | -0.061 | -0.027 | 30.551 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |