![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: K3873
Calculation Name: 1TC5-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1TC5
Chain ID: A
UniProt ID: P84066
Base Structure: X-ray
Registration Date: 2023-03-13
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 | 187 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1999443.909979 |
---|---|
FMO2-HF: Nuclear repulsion | 1925522.650713 |
FMO2-HF: Total energy | -73921.259266 |
FMO2-MP2: Total energy | -74134.137344 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F018803/ligand_interaction/ligand_F018803.png)
Ligand Interaction
![ligand interaction](./Kdata/F018803/ligand_interaction/ligand_interaction_F018803.png)
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:8:HIS)
Summations of interaction energy for
fragment #1(A:8:HIS)
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. |
-13.14 | -6.363 | 1.994 | -3.388 | -5.381 | -0.018 |
Interaction energy analysis for fragmet #1(A:8:HIS)
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | A | 10 | THR | 0 | -0.034 | 0.008 | 3.241 | -0.338 | 2.481 | 0.013 | -1.280 | -1.551 | 0.002 |
4 | A | 11 | ILE | 0 | 0.021 | 0.007 | 4.847 | 0.886 | 1.012 | -0.001 | -0.011 | -0.114 | 0.000 |
5 | A | 12 | ARG | 1 | 0.804 | 0.874 | 8.316 | 2.506 | 2.506 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 13 | VAL | 0 | -0.003 | -0.015 | 10.417 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 14 | MET | 0 | -0.028 | -0.007 | 13.786 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 15 | LEU | 0 | -0.026 | -0.005 | 16.270 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 16 | GLN | 0 | 0.012 | -0.007 | 19.240 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 17 | ALA | 0 | 0.037 | -0.010 | 22.863 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 18 | MET | 0 | -0.041 | -0.006 | 25.977 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 19 | ASP | -1 | -0.873 | -0.938 | 28.223 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 20 | GLN | 0 | -0.024 | -0.023 | 31.995 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 21 | GLY | 0 | 0.019 | 0.010 | 30.134 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 22 | HIS | 0 | -0.009 | -0.005 | 31.171 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 23 | LEU | 0 | 0.005 | 0.006 | 25.633 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 24 | LEU | 0 | -0.065 | -0.017 | 29.931 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 25 | VAL | 0 | -0.003 | -0.003 | 28.961 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 26 | ASN | 0 | 0.077 | 0.035 | 30.580 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 27 | ASN | 0 | 0.016 | 0.001 | 29.713 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 28 | VAL | 0 | -0.045 | -0.025 | 32.580 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 29 | ASP | -1 | -0.918 | -0.962 | 36.188 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 30 | LYS | 1 | 1.010 | 1.024 | 34.914 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 31 | TYR | 0 | -0.015 | -0.023 | 32.940 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 32 | VAL | 0 | -0.015 | 0.007 | 30.015 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 33 | ARG | 1 | 0.813 | 0.882 | 32.022 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 34 | ALA | 0 | -0.013 | 0.004 | 29.664 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 35 | GLY | 0 | 0.000 | 0.001 | 31.667 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 36 | ARG | 1 | 0.917 | 0.949 | 30.884 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 37 | GLY | 0 | 0.020 | 0.005 | 28.050 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 38 | VAL | 0 | -0.013 | -0.005 | 21.361 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 39 | MET | 0 | -0.006 | 0.016 | 23.132 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 40 | VAL | 0 | -0.016 | -0.012 | 17.566 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 41 | TYR | 0 | -0.003 | -0.004 | 18.102 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 42 | ILE | 0 | 0.016 | 0.010 | 13.427 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 43 | ALA | 0 | -0.035 | -0.012 | 12.263 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 44 | PHE | 0 | 0.041 | 0.024 | 9.593 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 45 | LEU | 0 | -0.022 | -0.025 | 6.792 | 0.477 | 0.477 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 46 | SER | 0 | -0.022 | -0.033 | 5.515 | -0.706 | -0.706 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 47 | ASP | -1 | -0.812 | -0.902 | 2.649 | -13.804 | -11.560 | 0.364 | -1.370 | -1.238 | -0.017 |
41 | A | 48 | ARG | 1 | 0.785 | 0.876 | 5.560 | 2.832 | 2.832 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 49 | ASP | -1 | -0.863 | -0.924 | 6.419 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 50 | SER | 0 | -0.053 | 0.004 | 2.519 | 0.345 | 0.599 | 1.364 | -0.075 | -1.542 | 0.001 |
44 | A | 51 | DAL | 0 | 0.038 | 0.004 | 2.646 | -2.978 | -2.051 | 0.244 | -0.422 | -0.748 | -0.003 |
45 | A | 52 | PRO | 0 | -0.007 | -0.005 | 3.645 | -2.042 | -1.635 | 0.010 | -0.230 | -0.188 | -0.001 |
46 | A | 53 | ILE | 0 | -0.012 | -0.011 | 6.015 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 54 | THR | 0 | 0.027 | 0.013 | 7.396 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 55 | ASP | -1 | -0.744 | -0.894 | 9.922 | -0.428 | -0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 56 | GLU | -1 | -0.867 | -0.933 | 11.467 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 57 | ALA | 0 | -0.014 | -0.004 | 6.866 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 58 | LEU | 0 | 0.001 | -0.008 | 8.878 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 59 | ARG | 1 | 0.907 | 0.946 | 11.243 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 60 | HIS | 0 | 0.013 | 0.024 | 9.111 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 61 | ALA | 0 | -0.008 | -0.010 | 10.111 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 62 | VAL | 0 | -0.029 | -0.012 | 11.895 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 63 | GLY | 0 | 0.069 | 0.034 | 15.074 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 64 | VAL | 0 | -0.022 | 0.003 | 12.083 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 65 | LEU | 0 | -0.034 | -0.003 | 15.435 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 66 | LEU | 0 | -0.018 | -0.014 | 17.417 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 67 | HIS | 0 | 0.016 | 0.011 | 17.868 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 68 | THR | 0 | -0.067 | -0.047 | 16.993 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 69 | LYS | 1 | 0.873 | 0.937 | 19.561 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 70 | ILE | 0 | -0.036 | -0.004 | 18.156 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 71 | PHE | 0 | 0.004 | -0.018 | 21.014 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 72 | THR | 0 | 0.019 | 0.005 | 25.017 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 73 | HIS | 0 | 0.030 | 0.043 | 26.692 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 74 | PHE | 0 | -0.004 | -0.017 | 24.908 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 75 | SER | 0 | -0.011 | -0.009 | 30.874 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 76 | PRO | 0 | -0.021 | -0.012 | 34.017 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 77 | GLU | -1 | -0.866 | -0.938 | 36.508 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 78 | LYS | 1 | 0.894 | 0.955 | 33.862 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 79 | MET | 0 | -0.002 | 0.013 | 37.423 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 80 | ILE | 0 | 0.000 | -0.007 | 34.419 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 81 | ASN | 0 | -0.008 | -0.004 | 32.103 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 82 | GLN | 0 | -0.016 | -0.010 | 29.235 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 83 | PRO | 0 | -0.028 | -0.027 | 24.508 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 84 | GLN | 0 | 0.050 | 0.049 | 26.165 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 85 | SER | 0 | -0.038 | -0.009 | 23.249 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 86 | LEU | 0 | 0.047 | 0.000 | 21.710 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 87 | GLU | -1 | -0.955 | -0.956 | 23.280 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 88 | GLU | -1 | -0.841 | -0.921 | 25.180 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 89 | CYS | 0 | -0.066 | -0.024 | 27.928 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 90 | PRO | 0 | 0.077 | 0.026 | 28.502 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 91 | GLU | -1 | -0.940 | -0.969 | 29.569 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 92 | MET | 0 | -0.061 | 0.002 | 28.197 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 93 | ASP | -1 | -0.689 | -0.833 | 28.689 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 94 | ILE | 0 | -0.014 | -0.009 | 22.134 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 95 | LEU | 0 | -0.013 | 0.006 | 24.771 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 96 | ILE | 0 | 0.003 | 0.005 | 19.287 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 97 | VAL | 0 | 0.013 | -0.010 | 20.851 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 98 | PRO | 0 | -0.016 | 0.012 | 18.202 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 99 | GLN | 0 | -0.033 | -0.036 | 17.302 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 100 | ALA | 0 | 0.073 | 0.025 | 14.933 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 101 | SER | 0 | 0.002 | -0.010 | 14.790 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 102 | LEU | 0 | 0.058 | 0.030 | 13.813 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 103 | GLY | 0 | -0.001 | 0.007 | 11.913 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 104 | GLY | 0 | -0.021 | -0.015 | 12.641 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 105 | LYS | 1 | 0.921 | 0.965 | 10.687 | 1.927 | 1.927 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 106 | VAL | 0 | 0.055 | 0.027 | 16.009 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 107 | LYS | 1 | 0.974 | 0.990 | 18.648 | 0.555 | 0.555 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 108 | GLY | 0 | -0.008 | -0.004 | 20.913 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 109 | ARG | 1 | 0.963 | 0.971 | 24.266 | 0.317 | 0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 110 | SER | 0 | -0.020 | 0.001 | 23.595 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 111 | VAL | 0 | 0.042 | 0.023 | 18.745 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 112 | GLN | 0 | -0.039 | -0.007 | 14.280 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 113 | PHE | 0 | 0.064 | 0.007 | 15.425 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 114 | HIS | 0 | 0.021 | 0.008 | 13.242 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 115 | GLN | 0 | -0.010 | -0.007 | 8.555 | -0.386 | -0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 116 | LEU | 0 | -0.051 | 0.000 | 9.626 | -0.562 | -0.562 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 117 | VAL | 0 | -0.011 | 0.018 | 9.223 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 118 | ALA | 0 | 0.029 | 0.003 | 11.817 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 119 | LYS | 1 | 0.989 | 0.981 | 14.816 | 0.511 | 0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 120 | ASP | -1 | -0.856 | -0.933 | 17.597 | -0.562 | -0.562 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 121 | VAL | 0 | -0.004 | 0.006 | 10.828 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 122 | GLY | 0 | 0.013 | -0.004 | 13.906 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 123 | ALA | 0 | -0.021 | -0.012 | 14.769 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 124 | ALA | 0 | 0.033 | 0.019 | 15.357 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 125 | LEU | 0 | 0.007 | -0.001 | 10.035 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 126 | TYR | 0 | -0.011 | -0.025 | 14.188 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 127 | ASP | -1 | -0.918 | -0.956 | 16.733 | -0.352 | -0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 128 | ARG | 1 | 0.871 | 0.946 | 15.282 | 0.349 | 0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 129 | PHE | 0 | 0.002 | -0.015 | 13.820 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 130 | CYS | 0 | -0.023 | -0.021 | 16.301 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 131 | HIS | 0 | -0.080 | -0.040 | 19.983 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 132 | PHE | 0 | -0.007 | -0.012 | 14.520 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 133 | VAL | 0 | -0.008 | 0.008 | 18.352 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 134 | ARG | 1 | 0.915 | 0.946 | 20.709 | 0.347 | 0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 135 | VAL | 0 | 0.000 | 0.013 | 22.213 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 136 | ALA | 0 | -0.037 | -0.018 | 21.017 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 137 | ARG | 1 | 0.767 | 0.870 | 23.136 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 138 | GLY | 0 | 0.001 | 0.019 | 25.964 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 139 | VAL | 0 | -0.019 | -0.012 | 27.242 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 140 | ASP | -1 | -0.802 | -0.896 | 29.091 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 141 | GLU | -1 | -0.794 | -0.910 | 25.151 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 142 | SER | 0 | -0.088 | -0.041 | 29.944 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 143 | ARG | 1 | 0.961 | 0.972 | 33.353 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 144 | VAL | 0 | -0.019 | 0.019 | 29.313 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 145 | ASP | -1 | -0.874 | -0.954 | 31.452 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 146 | ALA | 0 | -0.003 | -0.017 | 27.836 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 147 | ASN | 0 | -0.101 | -0.069 | 26.701 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 148 | GLY | 0 | 0.022 | 0.013 | 28.255 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 149 | ALA | 0 | -0.043 | -0.016 | 29.017 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 150 | PRO | 0 | 0.013 | -0.004 | 32.594 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 151 | ARG | 1 | 0.875 | 0.949 | 31.606 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 152 | SER | 0 | -0.005 | 0.007 | 36.708 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 153 | GLU | -1 | -0.943 | -0.988 | 39.834 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 154 | GLY | 0 | 0.047 | 0.036 | 40.875 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 155 | ASP | -1 | -0.959 | -0.982 | 39.567 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 156 | ALA | 0 | -0.092 | -0.035 | 38.046 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 157 | PRO | 0 | -0.024 | -0.018 | 36.156 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 158 | LYS | 1 | 0.918 | 0.979 | 39.471 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 159 | ALA | 0 | 0.054 | 0.029 | 39.899 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 160 | GLU | -1 | -0.917 | -0.952 | 39.766 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 161 | GLY | 0 | 0.002 | -0.007 | 41.541 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 162 | TRP | 0 | 0.050 | 0.020 | 37.149 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 163 | ILE | 0 | -0.056 | -0.030 | 35.173 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 164 | LYS | 1 | 0.987 | 1.011 | 37.001 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 165 | TYR | 0 | -0.038 | -0.011 | 32.763 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 166 | ASN | 0 | -0.081 | -0.071 | 33.034 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 167 | SER | 0 | 0.076 | 0.046 | 30.273 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 168 | ARG | 1 | 0.792 | 0.895 | 29.751 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 169 | VAL | 0 | 0.038 | 0.011 | 23.477 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 170 | ILE | 0 | -0.039 | -0.006 | 26.391 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 171 | SER | 0 | -0.006 | -0.005 | 23.079 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 172 | GLY | 0 | 0.056 | 0.030 | 23.791 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 173 | THR | 0 | 0.009 | 0.020 | 24.224 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 174 | PHE | 0 | 0.038 | 0.019 | 17.765 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 175 | GLY | 0 | -0.040 | -0.017 | 22.336 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 176 | ASN | 0 | -0.060 | -0.025 | 23.746 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 177 | ARG | 1 | 0.946 | 0.978 | 25.210 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 178 | GLN | 0 | 0.017 | -0.007 | 23.188 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 179 | GLY | 0 | -0.035 | -0.014 | 26.649 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 180 | LEU | 0 | 0.020 | 0.007 | 26.199 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 181 | ARG | 1 | 0.917 | 0.969 | 29.906 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 182 | PHE | 0 | 0.019 | -0.007 | 26.549 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 183 | GLU | -1 | -0.896 | -0.933 | 30.632 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 184 | SER | 0 | -0.026 | -0.045 | 28.471 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 185 | GLU | -1 | -0.867 | -0.922 | 31.024 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 186 | GLY | 0 | 0.001 | -0.011 | 29.702 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 187 | PRO | 0 | -0.055 | -0.013 | 25.211 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 188 | PHE | 0 | 0.037 | 0.019 | 24.124 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 189 | THR | 0 | 0.020 | 0.001 | 19.369 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 190 | HIS | 1 | 0.870 | 0.951 | 16.903 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 191 | MET | 0 | -0.012 | 0.000 | 10.782 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 192 | PHE | 0 | 0.005 | 0.003 | 11.380 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 193 | ASP | -1 | -0.758 | -0.848 | 6.006 | -2.642 | -2.642 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 194 | ILE | 0 | 0.006 | 0.000 | 5.658 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |