![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: YZKG2
Calculation Name: 3KSU-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3KSU
Chain ID: A
UniProt ID: Q04HJ2
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 | OptAll |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 239 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3031571.955276 |
---|---|
FMO2-HF: Nuclear repulsion | 2939707.652256 |
FMO2-HF: Total energy | -91864.30302 |
FMO2-MP2: Total energy | -92135.345914 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F031265/ligand_interaction/ligand_F031265.png)
Ligand Interaction
![ligand interaction](./Kdata/F031265/ligand_interaction/ligand_interaction_F031265.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:THR)
Summations of interaction energy for
fragment #1(A:2:THR)
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. |
-19.353 | -19.898 | 15.029 | -6.763 | -7.724 | -0.043 |
Interaction energy analysis for fragmet #1(A:2:THR)
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 | 4 | TYR | 0 | -0.011 | -0.044 | 3.688 | -2.204 | -0.521 | 0.000 | -0.777 | -0.906 | 0.002 |
4 | A | 5 | HIS | 0 | -0.002 | -0.006 | 4.060 | 0.051 | 0.253 | -0.001 | -0.020 | -0.182 | 0.000 |
5 | A | 6 | ASP | -1 | -0.808 | -0.877 | 7.561 | -0.325 | -0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 7 | LEU | 0 | -0.016 | -0.015 | 9.219 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 8 | LYS | 1 | 0.889 | 0.936 | 11.960 | 0.404 | 0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 9 | ASN | 0 | -0.070 | -0.049 | 12.917 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 10 | LYS | 1 | 0.844 | 0.941 | 7.461 | 2.094 | 2.094 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 11 | VAL | 0 | 0.012 | 0.015 | 13.470 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 12 | ILE | 0 | -0.005 | -0.006 | 14.769 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 13 | VAL | 0 | 0.005 | 0.013 | 17.021 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 14 | ILE | 0 | 0.002 | 0.005 | 19.022 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 15 | ALA | 0 | 0.030 | 0.021 | 21.743 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 16 | GLY | 0 | 0.019 | 0.014 | 24.369 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 17 | GLY | 0 | -0.017 | -0.007 | 25.288 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 18 | ILE | 0 | 0.020 | 0.000 | 25.913 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 19 | LYS | 1 | 0.842 | 0.914 | 29.448 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 20 | ASN | 0 | 0.023 | 0.027 | 29.191 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 21 | LEU | 0 | 0.065 | 0.025 | 23.689 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 22 | GLY | 0 | 0.019 | 0.040 | 24.693 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 23 | ALA | 0 | 0.020 | 0.014 | 24.897 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 24 | LEU | 0 | 0.010 | 0.012 | 25.531 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 25 | THR | 0 | -0.022 | -0.023 | 20.086 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 26 | ALA | 0 | 0.021 | 0.002 | 21.364 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 27 | LYS | 1 | 0.840 | 0.900 | 22.277 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 28 | THR | 0 | -0.052 | -0.029 | 19.570 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 29 | PHE | 0 | -0.020 | -0.030 | 14.673 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 30 | ALA | 0 | -0.010 | -0.001 | 18.790 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 31 | LEU | 0 | -0.009 | 0.013 | 19.559 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 32 | GLU | -1 | -0.819 | -0.885 | 15.272 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 33 | SER | 0 | 0.012 | 0.000 | 18.209 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 34 | VAL | 0 | -0.023 | -0.001 | 15.567 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 35 | ASN | 0 | -0.016 | -0.015 | 17.173 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 36 | LEU | 0 | 0.024 | 0.019 | 18.736 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 37 | VAL | 0 | 0.017 | 0.000 | 20.311 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 38 | LEU | 0 | -0.014 | 0.003 | 22.668 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 39 | HIS | 0 | 0.012 | -0.016 | 25.158 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 40 | TYR | 0 | -0.041 | -0.034 | 27.075 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 41 | HIS | 0 | 0.003 | -0.014 | 29.084 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 42 | GLN | 0 | 0.019 | 0.015 | 32.694 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 43 | ALA | 0 | 0.063 | 0.031 | 36.075 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | LYS | 1 | 0.853 | 0.907 | 37.387 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 45 | ASP | -1 | -0.806 | -0.871 | 35.440 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | SER | 0 | 0.017 | -0.020 | 35.656 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 47 | ASP | -1 | -0.848 | -0.895 | 35.677 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | THR | 0 | -0.057 | -0.025 | 33.485 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | ALA | 0 | -0.012 | -0.014 | 31.604 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | ASN | 0 | -0.023 | -0.027 | 31.453 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | LYS | 1 | 1.012 | 1.020 | 33.162 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 52 | LEU | 0 | -0.035 | -0.009 | 27.706 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 53 | LYS | 1 | 0.862 | 0.916 | 28.413 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 54 | ASP | -1 | -0.889 | -0.940 | 29.137 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 55 | GLU | -1 | -0.796 | -0.890 | 29.955 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 56 | LEU | 0 | -0.045 | -0.013 | 24.507 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 57 | GLU | -1 | -0.848 | -0.935 | 25.847 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 58 | ASP | -1 | -0.917 | -0.950 | 27.443 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 59 | GLN | 0 | -0.145 | -0.083 | 24.845 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 60 | GLY | 0 | -0.003 | 0.017 | 24.086 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 61 | ALA | 0 | -0.059 | -0.023 | 21.746 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 62 | LYS | 1 | 0.859 | 0.938 | 21.958 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 63 | VAL | 0 | 0.016 | 0.001 | 22.713 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 64 | ALA | 0 | 0.003 | 0.028 | 24.395 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 65 | LEU | 0 | -0.013 | -0.020 | 26.024 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 66 | TYR | 0 | -0.005 | -0.007 | 27.228 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 67 | GLN | 0 | 0.022 | 0.015 | 29.219 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 68 | SER | 0 | -0.051 | -0.066 | 29.938 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 69 | ASP | -1 | -0.771 | -0.863 | 31.739 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 70 | LEU | 0 | -0.103 | -0.041 | 25.712 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 71 | SER | 0 | -0.027 | -0.028 | 29.731 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 72 | ASN | 0 | -0.006 | -0.013 | 30.770 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 73 | GLU | -1 | -0.750 | -0.852 | 25.376 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 74 | GLU | -1 | -0.823 | -0.884 | 27.200 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 75 | GLU | -1 | -0.766 | -0.856 | 28.821 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 76 | VAL | 0 | 0.010 | 0.003 | 23.577 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 77 | ALA | 0 | -0.032 | -0.019 | 23.998 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 78 | LYS | 1 | 0.897 | 0.933 | 24.409 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 79 | LEU | 0 | -0.010 | 0.019 | 22.970 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 80 | PHE | 0 | 0.005 | -0.012 | 18.426 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 81 | ASP | -1 | -0.882 | -0.926 | 21.526 | -0.342 | -0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 82 | PHE | 0 | -0.044 | -0.021 | 24.038 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 83 | ALA | 0 | 0.022 | 0.009 | 19.959 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 84 | GLU | -1 | -0.818 | -0.900 | 18.751 | -0.594 | -0.594 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 85 | LYS | 1 | 0.786 | 0.885 | 20.953 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 86 | GLU | -1 | -0.879 | -0.928 | 23.246 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 87 | PHE | 0 | -0.029 | -0.020 | 18.781 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 88 | GLY | 0 | 0.012 | 0.026 | 17.987 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 89 | LYS | 1 | 0.789 | 0.870 | 14.241 | 0.694 | 0.694 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 90 | VAL | 0 | 0.023 | 0.018 | 14.523 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 91 | ASP | -1 | -0.787 | -0.872 | 10.029 | -1.668 | -1.668 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 92 | ILE | 0 | -0.006 | -0.004 | 10.802 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 93 | ALA | 0 | -0.004 | 0.006 | 13.350 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 94 | ILE | 0 | -0.002 | -0.006 | 15.852 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 95 | ASN | 0 | -0.016 | -0.016 | 18.665 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 96 | THR | 0 | -0.022 | -0.039 | 21.824 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 97 | VAL | 0 | -0.002 | 0.000 | 24.262 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 98 | GLY | 0 | 0.065 | 0.047 | 27.703 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 99 | LYS | 1 | 0.766 | 0.858 | 29.545 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 100 | VAL | 0 | 0.031 | 0.013 | 32.992 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 101 | LEU | 0 | 0.029 | 0.019 | 35.078 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 102 | LYS | 1 | 0.824 | 0.896 | 36.512 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 103 | LYS | 1 | 0.833 | 0.895 | 41.901 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 104 | PRO | 0 | 0.020 | 0.019 | 43.269 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 105 | ILE | 0 | 0.024 | 0.008 | 40.003 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 106 | VAL | 0 | -0.002 | -0.001 | 44.007 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 107 | GLU | -1 | -0.897 | -0.941 | 47.321 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 108 | THR | 0 | -0.077 | -0.029 | 42.303 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 109 | SER | 0 | -0.007 | -0.025 | 45.371 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 110 | GLU | -1 | -0.884 | -0.962 | 41.875 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 111 | ALA | 0 | 0.037 | 0.015 | 41.042 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 112 | GLU | -1 | -0.766 | -0.835 | 41.132 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 113 | PHE | 0 | 0.012 | -0.001 | 38.138 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 114 | ASP | -1 | -0.894 | -0.935 | 36.781 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 115 | ALA | 0 | 0.010 | 0.013 | 36.222 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 116 | MET | 0 | -0.018 | -0.016 | 35.727 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 117 | ASP | -1 | -0.737 | -0.834 | 32.492 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 118 | THR | 0 | -0.036 | -0.012 | 31.574 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 119 | ILE | 0 | -0.053 | -0.026 | 32.179 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 120 | ASN | 0 | 0.040 | 0.015 | 29.394 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 121 | ASN | 0 | -0.002 | -0.024 | 27.267 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 122 | LYS | 1 | 0.933 | 0.977 | 26.531 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 123 | VAL | 0 | 0.022 | 0.022 | 26.398 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 124 | ALA | 0 | 0.015 | 0.010 | 23.300 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 125 | TYR | 0 | -0.028 | -0.009 | 22.159 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 126 | PHE | 0 | 0.000 | -0.020 | 22.190 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 127 | PHE | 0 | 0.007 | 0.009 | 18.289 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 128 | ILE | 0 | 0.003 | -0.004 | 16.776 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 129 | LYS | 1 | 0.837 | 0.901 | 17.596 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 130 | GLN | 0 | -0.006 | -0.028 | 19.125 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 131 | ALA | 0 | 0.040 | 0.045 | 16.114 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 132 | ALA | 0 | 0.020 | 0.008 | 14.117 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 133 | LYS | 1 | 0.819 | 0.908 | 14.874 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 134 | HIS | 1 | 0.755 | 0.852 | 16.554 | 0.451 | 0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 135 | MET | 0 | -0.052 | 0.006 | 10.775 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 136 | ASN | 0 | -0.017 | -0.019 | 9.303 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 137 | PRO | 0 | 0.014 | -0.009 | 6.904 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 138 | ASN | 0 | -0.014 | 0.000 | 1.739 | -14.809 | -18.628 | 12.303 | -4.948 | -3.536 | -0.045 |
138 | A | 139 | GLY | 0 | 0.061 | 0.067 | 4.608 | 0.526 | 0.523 | -0.001 | -0.009 | 0.013 | 0.000 |
139 | A | 140 | HIS | 0 | -0.007 | -0.006 | 7.303 | 0.429 | 0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 141 | ILE | 0 | -0.010 | -0.006 | 10.590 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 142 | ILE | 0 | 0.011 | 0.006 | 13.806 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 143 | THR | 0 | -0.007 | -0.005 | 16.678 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 144 | ILE | 0 | -0.006 | 0.004 | 20.407 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 145 | ALA | 0 | -0.018 | -0.014 | 23.176 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 146 | THR | 0 | -0.020 | -0.009 | 24.903 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 147 | SER | 0 | -0.069 | -0.048 | 28.618 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 148 | LEU | 0 | 0.016 | -0.010 | 31.851 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 149 | LEU | 0 | 0.034 | 0.016 | 35.219 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 150 | ALA | 0 | -0.001 | 0.009 | 33.374 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 151 | ALA | 0 | -0.023 | -0.015 | 34.636 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 152 | TYR | 0 | -0.075 | -0.025 | 36.333 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 153 | THR | 0 | 0.017 | -0.015 | 38.466 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 154 | GLY | 0 | 0.008 | 0.018 | 38.551 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 155 | PHE | 0 | -0.019 | -0.004 | 36.590 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 156 | TYR | 0 | 0.003 | 0.007 | 31.613 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 157 | SER | 0 | -0.013 | 0.000 | 28.591 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 158 | THR | 0 | 0.007 | -0.015 | 28.485 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 159 | TYR | 0 | -0.073 | -0.052 | 25.190 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 160 | ALA | 0 | 0.009 | 0.022 | 23.967 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 161 | GLY | 0 | 0.058 | 0.037 | 26.117 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 162 | ASN | 0 | -0.035 | -0.026 | 25.990 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 163 | LYS | 1 | 0.962 | 0.984 | 28.141 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 164 | ALA | 0 | 0.028 | 0.015 | 27.001 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 165 | PRO | 0 | 0.012 | 0.002 | 26.464 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 166 | VAL | 0 | 0.079 | 0.033 | 22.475 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 167 | GLU | -1 | -0.791 | -0.866 | 21.933 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 168 | HIS | 0 | -0.025 | -0.006 | 21.451 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 169 | TYR | 0 | -0.018 | -0.023 | 21.534 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 170 | THR | 0 | 0.006 | 0.014 | 16.949 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 171 | ARG | 1 | 0.887 | 0.964 | 15.094 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 172 | ALA | 0 | -0.018 | -0.014 | 18.106 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 173 | ALA | 0 | 0.025 | 0.001 | 16.266 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 174 | SER | 0 | -0.005 | -0.007 | 13.026 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 175 | LYS | 1 | 0.849 | 0.930 | 12.617 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 176 | GLU | -1 | -0.875 | -0.936 | 14.110 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 177 | LEU | 0 | -0.009 | -0.007 | 11.770 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 178 | MET | 0 | 0.032 | 0.029 | 7.566 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 179 | LYS | 1 | 0.951 | 0.964 | 8.828 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 180 | GLN | 0 | -0.041 | -0.021 | 9.816 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 181 | GLN | 0 | -0.075 | -0.033 | 4.331 | -1.250 | -1.085 | -0.001 | -0.005 | -0.160 | 0.000 |
181 | A | 182 | ILE | 0 | -0.015 | 0.008 | 5.841 | -0.664 | -0.664 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 183 | SER | 0 | 0.006 | 0.018 | 7.984 | 0.304 | 0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 184 | VAL | 0 | -0.025 | -0.016 | 9.454 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 185 | ASN | 0 | -0.022 | -0.040 | 11.878 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 186 | ALA | 0 | 0.006 | -0.001 | 15.547 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 187 | ILE | 0 | -0.004 | 0.003 | 18.362 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 188 | ALA | 0 | 0.014 | 0.009 | 21.272 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 189 | PRO | 0 | -0.003 | -0.004 | 24.956 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 190 | GLY | 0 | 0.062 | 0.028 | 27.313 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 191 | PRO | 0 | -0.048 | -0.014 | 30.666 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 192 | MET | 0 | -0.007 | 0.014 | 29.200 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 193 | ASP | -1 | -0.747 | -0.855 | 33.983 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 194 | THR | 0 | -0.018 | -0.025 | 36.116 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 195 | SER | 0 | -0.030 | -0.034 | 37.503 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 196 | PHE | 0 | -0.020 | -0.010 | 32.242 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 197 | PHE | 0 | 0.004 | -0.002 | 32.563 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 198 | TYR | 0 | 0.018 | 0.010 | 35.516 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 199 | GLY | 0 | -0.048 | -0.009 | 34.391 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 200 | GLN | 0 | -0.049 | -0.030 | 35.419 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 201 | GLU | -1 | -0.830 | -0.925 | 33.198 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 214 | MET | 0 | 0.029 | 0.015 | 44.530 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 215 | GLY | 0 | -0.017 | -0.021 | 41.946 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 216 | ASN | 0 | -0.047 | -0.026 | 36.925 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 217 | GLN | 0 | 0.028 | 0.014 | 36.500 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 218 | LEU | 0 | -0.064 | -0.021 | 34.994 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 219 | THR | 0 | -0.021 | -0.005 | 28.245 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 220 | LYS | 1 | 0.793 | 0.867 | 30.354 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 221 | ILE | 0 | 0.002 | -0.003 | 27.693 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 222 | GLU | -1 | -0.783 | -0.910 | 26.271 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 223 | ASP | -1 | -0.860 | -0.910 | 25.791 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 224 | ILE | 0 | -0.053 | -0.038 | 22.759 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 225 | ALA | 0 | 0.019 | 0.007 | 21.543 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 226 | PRO | 0 | 0.022 | 0.011 | 20.055 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 227 | ILE | 0 | -0.011 | -0.002 | 18.153 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 228 | ILE | 0 | -0.001 | 0.001 | 16.700 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 229 | LYS | 1 | 0.849 | 0.913 | 15.284 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 230 | PHE | 0 | 0.041 | 0.047 | 13.446 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 231 | LEU | 0 | -0.026 | -0.013 | 12.174 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 232 | THR | 0 | -0.047 | -0.033 | 10.534 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 233 | THR | 0 | -0.026 | -0.037 | 9.541 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 234 | ASP | -1 | -0.842 | -0.922 | 8.237 | 0.648 | 0.648 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 235 | GLY | 0 | -0.038 | -0.024 | 9.459 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 236 | TRP | 0 | 0.006 | -0.008 | 2.730 | -1.860 | -0.789 | 2.730 | -0.995 | -2.807 | 0.000 |
224 | A | 237 | TRP | 0 | -0.017 | -0.005 | 4.540 | -0.104 | 0.052 | -0.001 | -0.009 | -0.146 | 0.000 |
225 | A | 238 | ILE | 0 | -0.049 | -0.009 | 7.899 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 239 | ASN | 0 | 0.063 | 0.028 | 9.697 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 240 | GLY | 0 | 0.030 | 0.000 | 11.794 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 241 | GLN | 0 | -0.054 | -0.017 | 14.917 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 242 | THR | 0 | -0.013 | -0.024 | 17.234 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 243 | ILE | 0 | -0.019 | -0.015 | 16.818 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 244 | PHE | 0 | -0.015 | -0.005 | 20.557 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 245 | ALA | 0 | -0.012 | -0.002 | 23.293 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 246 | ASN | 0 | 0.066 | 0.026 | 25.297 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 247 | GLY | 0 | 0.014 | 0.012 | 28.159 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 248 | GLY | 0 | 0.004 | 0.013 | 29.873 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 249 | TYR | 0 | -0.014 | -0.012 | 31.805 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 250 | THR | 0 | -0.011 | -0.019 | 32.898 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 251 | THR | 0 | -0.012 | -0.016 | 34.198 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 252 | ARG | 1 | 0.867 | 0.944 | 37.332 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |