![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: QV88Y
Calculation Name: 3CCY-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3CCY
Chain ID: A
UniProt ID: Q7W6R8
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 | 192 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2112181.313658 |
---|---|
FMO2-HF: Nuclear repulsion | 2033663.889662 |
FMO2-HF: Total energy | -78517.423996 |
FMO2-MP2: Total energy | -78743.199633 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F032209/ligand_interaction/ligand_F032209.png)
Ligand Interaction
![ligand interaction](./Kdata/F032209/ligand_interaction/ligand_interaction_F032209.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:9:TYR)
Summations of interaction energy for
fragment #1(A:9:TYR)
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. |
-14.401 | -7.383 | 9.883 | -5.648 | -11.255 | -0.018 |
Interaction energy analysis for fragmet #1(A:9:TYR)
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 | 11 | ASN | 0 | 0.005 | 0.020 | 2.305 | -7.816 | -2.995 | 4.712 | -3.546 | -5.988 | -0.026 |
4 | A | 12 | ILE | 0 | 0.021 | 0.006 | 2.239 | -0.192 | 0.821 | 2.142 | -0.748 | -2.407 | 0.003 |
5 | A | 13 | ARG | 1 | 0.925 | 0.966 | 3.874 | 0.632 | 1.088 | 0.001 | -0.096 | -0.361 | 0.000 |
6 | A | 14 | ASP | -1 | -0.829 | -0.930 | 5.571 | -1.688 | -1.688 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 15 | THR | 0 | 0.017 | 0.024 | 7.740 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 16 | ILE | 0 | -0.001 | 0.003 | 6.791 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 17 | ILE | 0 | -0.045 | -0.013 | 10.023 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 18 | GLU | -1 | -0.977 | -0.986 | 11.834 | -0.657 | -0.657 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 19 | ARG | 1 | 0.938 | 0.936 | 13.092 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 20 | ALA | 0 | -0.034 | -0.019 | 14.236 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 21 | ALA | 0 | -0.006 | 0.002 | 15.894 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 22 | ALA | 0 | 0.027 | 0.022 | 17.832 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 23 | MET | 0 | -0.056 | -0.026 | 17.510 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 24 | PHE | 0 | -0.018 | -0.033 | 17.688 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 25 | ALA | 0 | 0.014 | 0.012 | 21.889 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 26 | ARG | 1 | 0.724 | 0.876 | 22.165 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 27 | GLN | 0 | 0.060 | 0.032 | 23.567 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 28 | GLY | 0 | 0.080 | 0.054 | 24.900 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 29 | TYR | 0 | 0.053 | 0.004 | 19.656 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 30 | SER | 0 | -0.024 | -0.009 | 23.282 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 31 | GLU | -1 | -0.926 | -0.951 | 25.892 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 32 | THR | 0 | -0.019 | 0.008 | 19.629 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 33 | SER | 0 | -0.036 | -0.034 | 21.095 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 34 | ILE | 0 | 0.058 | 0.000 | 15.383 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 35 | GLY | 0 | -0.046 | -0.026 | 16.511 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 36 | ASP | -1 | -0.804 | -0.914 | 18.221 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 37 | ILE | 0 | 0.029 | 0.016 | 13.156 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 38 | ALA | 0 | -0.055 | -0.031 | 13.528 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 39 | ARG | 1 | 0.927 | 0.971 | 14.157 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 40 | ALA | 0 | 0.065 | 0.055 | 15.888 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 41 | CYS | 0 | -0.125 | -0.037 | 10.901 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 42 | GLU | -1 | -0.925 | -0.954 | 12.416 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 43 | CYS | 0 | -0.023 | 0.017 | 10.894 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 44 | SER | 0 | 0.019 | -0.011 | 13.005 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 45 | LYS | 1 | 0.970 | 0.948 | 12.978 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 46 | SER | 0 | 0.024 | 0.000 | 13.206 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 47 | ARG | 1 | 0.965 | 0.971 | 5.599 | -1.978 | -1.978 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 48 | LEU | 0 | 0.038 | 0.026 | 8.132 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 49 | TYR | 0 | -0.007 | -0.011 | 9.559 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 50 | HIS | 0 | -0.058 | 0.002 | 4.267 | -1.061 | -0.876 | -0.001 | -0.020 | -0.165 | 0.000 |
43 | A | 51 | TYR | 0 | -0.041 | -0.025 | 2.184 | -2.549 | -2.006 | 3.029 | -1.238 | -2.334 | 0.005 |
44 | A | 52 | PHE | 0 | 0.003 | -0.006 | 7.016 | -0.428 | -0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 53 | ASP | -1 | -0.829 | -0.907 | 10.518 | 0.754 | 0.754 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 54 | SER | 0 | -0.029 | -0.026 | 13.698 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 55 | LYS | 1 | 0.847 | 0.919 | 15.011 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 56 | GLU | -1 | -0.908 | -0.961 | 17.213 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 57 | ALA | 0 | -0.030 | -0.003 | 13.035 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 58 | VAL | 0 | 0.007 | 0.009 | 12.304 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 59 | LEU | 0 | 0.004 | 0.006 | 13.868 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 60 | ARG | 1 | 0.924 | 0.946 | 13.900 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 61 | ASP | -1 | -0.888 | -0.939 | 10.293 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 62 | MET | 0 | 0.009 | 0.005 | 13.519 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 63 | LEU | 0 | -0.027 | -0.013 | 14.998 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 64 | THR | 0 | -0.015 | -0.022 | 15.258 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 65 | THR | 0 | -0.006 | 0.002 | 11.983 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 66 | HIS | 0 | 0.023 | 0.017 | 15.342 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 67 | VAL | 0 | -0.008 | -0.014 | 18.352 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 68 | ASP | -1 | -0.824 | -0.886 | 17.298 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 69 | SER | 0 | -0.006 | -0.009 | 17.942 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 70 | LEU | 0 | -0.026 | -0.004 | 19.612 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 71 | LEU | 0 | -0.036 | -0.025 | 22.780 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 72 | GLU | -1 | -0.877 | -0.934 | 21.133 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 73 | ARG | 1 | 0.908 | 0.929 | 21.470 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 74 | CYS | 0 | -0.029 | -0.016 | 24.818 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 75 | ARG | 1 | 0.877 | 0.946 | 22.987 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 76 | GLN | 0 | 0.003 | 0.003 | 23.839 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 77 | VAL | 0 | -0.006 | 0.006 | 28.322 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 78 | LEU | 0 | -0.075 | -0.035 | 30.982 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 79 | TYR | 0 | -0.061 | -0.054 | 29.096 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 80 | GLY | 0 | 0.043 | 0.042 | 32.922 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 81 | SER | 0 | -0.029 | -0.016 | 34.057 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 82 | ASN | 0 | 0.049 | 0.012 | 37.424 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 83 | GLU | -1 | -0.935 | -0.969 | 40.600 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 84 | PRO | 0 | 0.029 | 0.005 | 40.397 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 85 | LYS | 1 | 0.936 | 0.971 | 40.406 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 86 | THR | 0 | -0.008 | -0.003 | 37.964 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 87 | ARG | 1 | 0.900 | 0.967 | 35.672 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 88 | PHE | 0 | 0.020 | 0.019 | 35.488 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 89 | LEU | 0 | 0.014 | 0.005 | 36.216 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 90 | GLN | 0 | 0.014 | -0.016 | 33.277 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 91 | ILE | 0 | 0.022 | 0.025 | 31.494 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 92 | VAL | 0 | -0.036 | -0.016 | 31.539 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 93 | LYS | 1 | 0.856 | 0.922 | 32.480 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 94 | LEU | 0 | 0.021 | 0.029 | 25.619 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 95 | PHE | 0 | -0.024 | -0.027 | 27.696 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 96 | LEU | 0 | 0.006 | -0.003 | 28.145 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 97 | GLU | -1 | -0.843 | -0.888 | 25.390 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 98 | ILE | 0 | 0.003 | -0.006 | 22.600 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 99 | TYR | 0 | -0.055 | -0.025 | 24.159 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 100 | ALA | 0 | -0.005 | -0.018 | 25.681 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 101 | THR | 0 | -0.077 | -0.025 | 21.549 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 102 | SER | 0 | -0.013 | -0.013 | 20.075 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 103 | ARG | 1 | 0.913 | 0.963 | 21.547 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 104 | ASP | -1 | -0.789 | -0.895 | 20.059 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 105 | ARG | 1 | 1.006 | 0.988 | 13.287 | 0.508 | 0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 106 | HIS | 0 | 0.026 | 0.022 | 20.271 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 107 | VAL | 0 | -0.019 | -0.021 | 23.664 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 108 | VAL | 0 | 0.017 | -0.001 | 20.027 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 109 | MET | 0 | -0.027 | -0.005 | 22.106 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 110 | LEU | 0 | -0.086 | -0.044 | 23.601 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 111 | THR | 0 | -0.047 | -0.022 | 26.050 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 112 | CYS | 0 | -0.026 | -0.005 | 23.023 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 113 | LEU | 0 | -0.004 | 0.013 | 23.597 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 114 | ASP | -1 | -0.940 | -0.981 | 24.983 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 115 | ALA | 0 | 0.032 | 0.010 | 23.601 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 116 | LEU | 0 | -0.057 | -0.015 | 19.479 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 117 | PRO | 0 | 0.019 | 0.005 | 21.979 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 118 | GLU | -1 | -0.851 | -0.919 | 24.924 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 119 | ASP | -1 | -0.910 | -0.960 | 22.693 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 120 | GLN | 0 | 0.068 | 0.028 | 19.351 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 121 | ARG | 1 | 0.874 | 0.952 | 22.224 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 122 | LYS | 1 | 0.978 | 0.975 | 24.675 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 123 | ALA | 0 | 0.003 | 0.021 | 22.178 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 124 | LEU | 0 | -0.001 | -0.002 | 19.386 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 125 | ILE | 0 | -0.009 | -0.009 | 23.388 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 126 | ALA | 0 | -0.082 | -0.044 | 26.150 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 127 | LYS | 1 | 0.911 | 0.933 | 20.119 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 128 | GLN | 0 | 0.040 | 0.013 | 25.370 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 129 | ARG | 1 | 0.927 | 0.960 | 27.393 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 130 | GLU | -1 | -0.919 | -0.952 | 26.059 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 131 | LEU | 0 | 0.010 | 0.013 | 26.518 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 132 | ILE | 0 | -0.017 | -0.025 | 29.131 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 133 | ALA | 0 | -0.019 | -0.006 | 32.319 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 134 | TYR | 0 | 0.058 | 0.031 | 27.563 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 135 | VAL | 0 | 0.005 | 0.016 | 32.503 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 136 | ARG | 1 | 0.851 | 0.931 | 35.043 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 137 | ASP | -1 | -0.880 | -0.950 | 36.541 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 138 | ALA | 0 | 0.002 | 0.002 | 36.424 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 139 | LEU | 0 | 0.003 | -0.002 | 38.410 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 140 | LEU | 0 | -0.029 | -0.018 | 41.077 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 141 | GLN | 0 | -0.031 | -0.016 | 39.249 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 142 | LEU | 0 | -0.044 | -0.002 | 41.814 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 143 | ARG | 1 | 0.823 | 0.883 | 44.914 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 144 | PRO | 0 | 0.054 | 0.032 | 46.675 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 145 | ASP | -1 | -0.837 | -0.887 | 47.625 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 146 | MET | 0 | 0.004 | -0.004 | 46.724 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 147 | ALA | 0 | -0.025 | -0.008 | 45.359 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 148 | ALA | 0 | -0.028 | -0.017 | 46.503 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 149 | ASN | 0 | 0.011 | 0.010 | 48.631 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 150 | ARG | 1 | 0.998 | 0.976 | 40.954 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 151 | THR | 0 | 0.009 | 0.010 | 43.820 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 152 | LEU | 0 | 0.030 | 0.007 | 44.624 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 153 | ALA | 0 | 0.071 | 0.057 | 42.767 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 154 | HIS | 0 | -0.035 | -0.008 | 37.294 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 155 | VAL | 0 | 0.022 | 0.009 | 40.484 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 156 | ASP | -1 | -0.875 | -0.941 | 42.160 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 157 | THR | 0 | -0.032 | -0.041 | 36.660 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 158 | MET | 0 | -0.037 | -0.017 | 34.671 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 159 | LEU | 0 | -0.025 | -0.008 | 38.273 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 160 | PHE | 0 | 0.022 | 0.013 | 34.798 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 161 | PHE | 0 | 0.009 | -0.010 | 31.277 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 162 | GLY | 0 | -0.001 | 0.021 | 34.826 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 163 | MET | 0 | -0.036 | -0.017 | 36.767 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 164 | ILE | 0 | 0.024 | 0.019 | 31.973 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 165 | ASN | 0 | 0.006 | 0.015 | 31.231 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 166 | TRP | 0 | 0.030 | 0.014 | 32.158 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 167 | THR | 0 | -0.007 | -0.029 | 32.478 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 168 | TYR | 0 | 0.032 | 0.021 | 29.312 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 169 | THR | 0 | -0.058 | -0.025 | 31.235 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 170 | TRP | 0 | -0.019 | -0.017 | 33.970 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 171 | TYR | 0 | -0.055 | -0.032 | 31.702 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 172 | LYS | 1 | 0.918 | 0.976 | 31.508 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 173 | ALA | 0 | 0.028 | 0.002 | 28.742 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 174 | ASP | -1 | -0.941 | -0.953 | 29.357 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 175 | GLY | 0 | 0.024 | 0.016 | 31.331 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 176 | SER | 0 | -0.029 | -0.029 | 35.040 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 177 | VAL | 0 | -0.029 | -0.001 | 37.551 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 178 | SER | 0 | 0.088 | 0.064 | 33.969 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 179 | PRO | 0 | 0.069 | 0.021 | 29.930 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 180 | ASP | -1 | -0.841 | -0.929 | 32.947 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 181 | ALA | 0 | 0.002 | 0.004 | 35.068 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 182 | LEU | 0 | -0.010 | -0.005 | 34.438 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 183 | ALA | 0 | 0.020 | 0.027 | 34.728 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 184 | GLU | -1 | -0.861 | -0.947 | 36.812 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 185 | ARG | 1 | 0.936 | 0.982 | 40.128 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 186 | THR | 0 | -0.033 | -0.039 | 37.569 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 187 | VAL | 0 | 0.001 | -0.004 | 38.616 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 188 | GLN | 0 | -0.006 | -0.001 | 41.280 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 189 | LEU | 0 | -0.026 | -0.010 | 43.076 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 190 | PHE | 0 | -0.036 | -0.020 | 42.053 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 191 | LEU | 0 | -0.053 | -0.023 | 42.625 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 192 | ASP | -1 | -0.862 | -0.928 | 45.717 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 193 | GLY | 0 | 0.012 | 0.028 | 47.884 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 194 | TYR | 0 | -0.012 | -0.037 | 48.643 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 195 | LEU | 0 | -0.043 | -0.035 | 50.175 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 196 | ASN | 0 | -0.034 | -0.011 | 52.342 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 197 | LEU | 0 | -0.041 | 0.001 | 46.694 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 198 | LEU | 0 | 0.015 | 0.003 | 50.920 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 199 | SER | 0 | -0.052 | -0.022 | 50.786 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 200 | ALA | 0 | 0.007 | 0.011 | 49.889 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |