![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: L7NY9
Calculation Name: 2OPT-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2OPT
Chain ID: A
UniProt ID: Q53901
Base Structure: X-ray
Registration Date: 2023-09-27
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 | 209 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2090014.056762 |
---|---|
FMO2-HF: Nuclear repulsion | 2010250.716294 |
FMO2-HF: Total energy | -79763.340468 |
FMO2-MP2: Total energy | -79994.582236 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F040524/ligand_interaction/ligand_F040524.png)
Ligand Interaction
![ligand interaction](./Kdata/F040524/ligand_interaction/ligand_interaction_F040524.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:27:ALA)
Summations of interaction energy for
fragment #1(A:27:ALA)
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
-0.49 | 0.875 | -0.011 | -0.649 | -0.705 | 0 |
Interaction energy analysis for fragmet #1(A:27:ALA)
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | A | 29 | ALA | 0 | 0.034 | 0.026 | 3.859 | -0.530 | 0.835 | -0.011 | -0.649 | -0.705 | 0.000 |
4 | A | 30 | PRO | 0 | -0.016 | -0.022 | 6.294 | 0.443 | 0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 31 | LEU | 0 | -0.013 | 0.003 | 9.800 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 32 | THR | 0 | 0.040 | 0.012 | 11.846 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 33 | GLN | 0 | 0.026 | -0.003 | 14.643 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 34 | ASP | -1 | -0.807 | -0.885 | 14.922 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 35 | ARG | 1 | 0.888 | 0.941 | 9.909 | 0.426 | 0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 36 | ILE | 0 | -0.012 | -0.002 | 13.486 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 37 | VAL | 0 | 0.047 | 0.027 | 15.499 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 38 | VAL | 0 | 0.029 | 0.015 | 15.051 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 39 | THR | 0 | -0.063 | -0.046 | 12.932 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 40 | ALA | 0 | -0.034 | -0.029 | 15.191 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 41 | LEU | 0 | 0.043 | 0.027 | 18.644 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 42 | GLY | 0 | 0.017 | 0.016 | 17.280 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 43 | ILE | 0 | -0.045 | -0.028 | 16.772 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 44 | LEU | 0 | -0.019 | -0.004 | 19.656 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 45 | ASP | -1 | -0.786 | -0.883 | 21.707 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 46 | ALA | 0 | -0.038 | -0.010 | 20.781 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 47 | GLU | -1 | -0.875 | -0.924 | 20.038 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 48 | GLY | 0 | 0.004 | 0.001 | 24.043 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 49 | LEU | 0 | 0.000 | -0.009 | 25.081 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 50 | ASP | -1 | -0.858 | -0.896 | 26.717 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 51 | ALA | 0 | 0.009 | 0.019 | 23.252 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 52 | LEU | 0 | 0.013 | 0.029 | 20.494 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 53 | SER | 0 | 0.000 | 0.005 | 22.731 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 54 | MET | 0 | 0.055 | 0.023 | 20.971 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 55 | ARG | 1 | 0.918 | 0.958 | 19.421 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 56 | ARG | 1 | 0.782 | 0.865 | 16.811 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 57 | LEU | 0 | 0.060 | 0.034 | 15.954 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 58 | ALA | 0 | -0.012 | -0.008 | 15.106 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 59 | GLN | 0 | 0.002 | -0.001 | 13.481 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 60 | GLU | -1 | -0.837 | -0.924 | 12.644 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 61 | LEU | 0 | -0.010 | 0.008 | 10.676 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 62 | LYS | 1 | 0.750 | 0.886 | 7.781 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 63 | THR | 0 | 0.011 | 0.016 | 9.576 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 64 | GLY | 0 | -0.002 | -0.002 | 12.015 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 65 | HIS | 0 | 0.032 | -0.017 | 15.281 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 66 | ALA | 0 | -0.003 | 0.014 | 18.437 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 67 | SER | 0 | 0.037 | 0.012 | 13.851 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 68 | LEU | 0 | 0.024 | 0.023 | 16.360 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 69 | TYR | 0 | 0.010 | 0.004 | 17.587 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 70 | ALA | 0 | -0.028 | -0.022 | 19.629 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 71 | HIS | 0 | -0.051 | -0.022 | 15.660 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 72 | VAL | 0 | -0.033 | -0.019 | 19.561 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 73 | GLY | 0 | 0.061 | 0.066 | 22.240 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 74 | ASN | 0 | -0.080 | -0.094 | 23.739 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 75 | ARG | 1 | 0.879 | 0.912 | 24.825 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 76 | ASP | -1 | -0.846 | -0.920 | 25.879 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 77 | GLU | -1 | -0.786 | -0.852 | 26.536 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 78 | LEU | 0 | -0.034 | -0.025 | 20.130 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 79 | LEU | 0 | -0.002 | -0.016 | 23.968 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 80 | ASP | -1 | -0.813 | -0.884 | 26.291 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 81 | LEU | 0 | -0.036 | -0.022 | 22.383 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 82 | VAL | 0 | -0.057 | -0.038 | 21.479 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 83 | PHE | 0 | 0.017 | 0.010 | 23.960 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 84 | ASP | -1 | -0.750 | -0.882 | 26.530 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 85 | ILE | 0 | -0.042 | -0.012 | 19.740 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 86 | VAL | 0 | 0.038 | 0.008 | 24.200 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 87 | LEU | 0 | 0.003 | 0.003 | 25.897 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 88 | THR | 0 | -0.043 | -0.011 | 24.575 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 89 | GLU | -1 | -0.861 | -0.908 | 25.418 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 90 | VAL | 0 | -0.080 | -0.035 | 29.072 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 91 | GLU | -1 | -0.899 | -0.945 | 32.568 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 92 | VAL | 0 | -0.030 | -0.018 | 33.980 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 93 | PRO | 0 | 0.019 | 0.023 | 37.375 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 94 | GLU | -1 | -0.801 | -0.896 | 39.743 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 95 | PRO | 0 | -0.010 | 0.003 | 41.850 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 96 | GLU | -1 | -0.782 | -0.848 | 43.988 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 97 | PRO | 0 | -0.022 | -0.025 | 47.524 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 98 | GLY | 0 | -0.025 | -0.006 | 51.349 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 99 | ARG | 1 | 0.729 | 0.812 | 42.598 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 100 | TRP | 0 | 0.010 | 0.006 | 47.852 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 101 | ALA | 0 | 0.038 | 0.021 | 47.339 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 102 | GLU | -1 | -0.758 | -0.901 | 46.318 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 103 | GLN | 0 | -0.019 | -0.009 | 43.512 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 104 | VAL | 0 | 0.061 | 0.027 | 42.591 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 105 | LYS | 1 | 0.812 | 0.917 | 42.953 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 106 | GLU | -1 | -0.890 | -0.930 | 39.188 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 107 | MET | 0 | 0.039 | 0.036 | 38.268 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 108 | CYS | 0 | -0.045 | -0.016 | 37.837 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 109 | ARG | 1 | 0.754 | 0.837 | 38.569 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 110 | SER | 0 | -0.028 | -0.017 | 33.072 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 111 | LEU | 0 | 0.010 | 0.022 | 33.684 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 112 | ARG | 1 | 0.796 | 0.852 | 34.308 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 113 | ARG | 1 | 0.888 | 0.946 | 31.598 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 114 | MET | 0 | 0.023 | 0.034 | 28.893 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 115 | PHE | 0 | 0.010 | -0.016 | 29.713 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 116 | LEU | 0 | -0.057 | -0.027 | 31.176 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 117 | ALA | 0 | -0.058 | -0.006 | 27.339 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 118 | HIS | 1 | 0.759 | 0.835 | 23.503 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 119 | ARG | 1 | 0.918 | 0.992 | 26.241 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 120 | ASP | -1 | -0.817 | -0.930 | 27.657 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 121 | LEU | 0 | 0.025 | 0.023 | 27.488 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 122 | ALA | 0 | 0.031 | 0.012 | 29.889 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 123 | ARG | 1 | 0.721 | 0.813 | 31.222 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 124 | ILE | 0 | -0.042 | -0.015 | 27.351 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 125 | ALA | 0 | 0.034 | 0.007 | 31.724 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 126 | ILE | 0 | -0.052 | -0.013 | 33.697 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 127 | ASP | -1 | -0.884 | -0.924 | 34.503 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 128 | ARG | 1 | 0.731 | 0.835 | 30.414 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 129 | VAL | 0 | 0.026 | 0.014 | 35.258 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 130 | PRO | 0 | 0.001 | 0.002 | 33.282 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 131 | LEU | 0 | -0.027 | -0.029 | 33.532 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 132 | GLY | 0 | 0.029 | 0.034 | 29.647 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 133 | PRO | 0 | -0.025 | -0.030 | 26.593 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 134 | ASN | 0 | -0.034 | -0.027 | 25.549 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 135 | GLY | 0 | 0.009 | 0.001 | 29.740 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 136 | MET | 0 | -0.030 | -0.015 | 32.578 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 137 | VAL | 0 | -0.006 | 0.006 | 32.321 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 138 | GLY | 0 | 0.055 | 0.026 | 33.811 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 139 | MET | 0 | -0.026 | 0.002 | 35.321 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 140 | GLU | -1 | -0.905 | -0.951 | 38.009 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 141 | ARG | 1 | 0.748 | 0.846 | 35.831 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 142 | THR | 0 | 0.001 | -0.019 | 38.741 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 143 | MET | 0 | -0.044 | -0.013 | 41.148 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 144 | ASN | 0 | -0.034 | -0.008 | 42.590 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 145 | LEU | 0 | 0.021 | 0.013 | 42.204 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 146 | LEU | 0 | -0.005 | 0.017 | 44.751 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 147 | ARG | 1 | 0.907 | 0.931 | 47.009 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 148 | SER | 0 | -0.090 | -0.050 | 47.536 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 149 | GLY | 0 | -0.010 | -0.006 | 49.634 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 150 | GLY | 0 | -0.043 | -0.022 | 51.641 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 151 | LEU | 0 | -0.052 | -0.019 | 49.554 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 152 | HIS | 0 | 0.066 | 0.025 | 52.363 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 153 | ASP | -1 | -0.807 | -0.908 | 51.015 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 154 | GLU | -1 | -0.942 | -0.964 | 50.347 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 155 | LEU | 0 | -0.039 | -0.007 | 50.992 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 156 | ALA | 0 | -0.006 | -0.003 | 48.115 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 157 | ALA | 0 | 0.006 | -0.007 | 46.347 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 158 | TYR | 0 | 0.005 | -0.006 | 46.065 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 159 | GLY | 0 | 0.047 | 0.026 | 47.454 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 160 | GLY | 0 | 0.030 | 0.004 | 43.606 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 161 | ASP | -1 | -0.932 | -0.945 | 42.637 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 162 | LEU | 0 | -0.002 | 0.011 | 43.545 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 163 | LEU | 0 | -0.017 | -0.018 | 42.757 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 164 | SER | 0 | -0.024 | -0.023 | 38.844 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 165 | THR | 0 | 0.026 | 0.022 | 39.793 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 166 | PHE | 0 | -0.033 | -0.015 | 41.860 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 167 | VAL | 0 | -0.016 | -0.015 | 37.698 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 168 | THR | 0 | -0.004 | -0.017 | 36.340 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 169 | ALA | 0 | -0.025 | -0.004 | 38.429 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 170 | GLU | -1 | -0.795 | -0.878 | 41.035 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 171 | ALA | 0 | 0.013 | 0.016 | 35.703 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 172 | LEU | 0 | 0.020 | 0.019 | 36.221 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 173 | GLU | -1 | -0.823 | -0.889 | 37.781 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 174 | GLN | 0 | 0.056 | 0.023 | 37.650 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 175 | SER | 0 | -0.052 | -0.035 | 34.615 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 176 | SER | 0 | -0.084 | -0.052 | 36.315 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 177 | ARG | 1 | 0.700 | 0.863 | 38.245 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 188 | ALA | 0 | 0.043 | 0.020 | 41.846 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 189 | GLY | 0 | 0.042 | 0.011 | 43.752 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 190 | VAL | 0 | 0.039 | 0.017 | 46.178 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 191 | PHE | 0 | 0.003 | 0.001 | 46.877 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 192 | ALA | 0 | 0.033 | 0.018 | 47.985 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 193 | ASP | -1 | -0.855 | -0.942 | 49.733 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 194 | GLN | 0 | -0.085 | -0.034 | 51.612 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 195 | LEU | 0 | 0.007 | 0.012 | 51.839 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 196 | HIS | 0 | 0.000 | 0.005 | 53.727 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 197 | GLY | 0 | 0.034 | 0.007 | 55.484 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 198 | TYR | 0 | -0.012 | 0.008 | 57.225 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 199 | LEU | 0 | 0.011 | -0.004 | 56.296 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 200 | LYS | 1 | 0.921 | 0.963 | 59.523 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 201 | SER | 0 | -0.082 | -0.060 | 61.298 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 202 | LEU | 0 | 0.009 | 0.021 | 61.868 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 203 | PRO | 0 | 0.010 | -0.009 | 64.656 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 204 | ALA | 0 | 0.071 | 0.036 | 68.057 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 205 | THR | 0 | -0.040 | -0.027 | 68.959 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 206 | SER | 0 | -0.057 | -0.026 | 69.248 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 207 | PHE | 0 | 0.028 | 0.012 | 64.710 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 208 | PRO | 0 | 0.038 | 0.034 | 65.409 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 209 | ASN | 0 | -0.005 | -0.021 | 63.929 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 210 | LEU | 0 | 0.031 | 0.017 | 60.071 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 211 | VAL | 0 | 0.005 | 0.011 | 60.976 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 212 | HIS | 0 | -0.085 | -0.038 | 62.528 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 213 | LEU | 0 | -0.004 | -0.012 | 58.810 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 214 | ALA | 0 | 0.015 | 0.029 | 57.591 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 215 | GLY | 0 | 0.053 | 0.038 | 55.578 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 216 | PRO | 0 | -0.012 | -0.013 | 54.076 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 217 | ILE | 0 | -0.011 | -0.008 | 53.001 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 218 | THR | 0 | -0.026 | -0.017 | 51.252 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 219 | SER | 0 | -0.055 | -0.043 | 49.964 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 220 | LEU | 0 | -0.043 | -0.011 | 48.477 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 221 | ASP | -1 | -0.820 | -0.890 | 45.184 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 222 | SER | 0 | 0.067 | 0.008 | 41.537 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 223 | ASP | -1 | -0.828 | -0.871 | 41.308 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 224 | ARG | 1 | 0.802 | 0.889 | 43.770 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 225 | ARG | 1 | 0.732 | 0.824 | 45.675 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 226 | PHE | 0 | 0.029 | 0.017 | 40.554 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 227 | GLU | -1 | -0.769 | -0.884 | 44.465 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 228 | LEU | 0 | -0.024 | -0.006 | 46.820 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 229 | GLY | 0 | 0.009 | 0.003 | 48.119 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 230 | LEU | 0 | 0.015 | 0.018 | 43.734 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 231 | GLU | -1 | -0.850 | -0.928 | 47.318 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 232 | ILE | 0 | -0.035 | -0.014 | 50.649 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 233 | ILE | 0 | 0.013 | 0.011 | 47.574 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 234 | ILE | 0 | 0.000 | 0.003 | 46.549 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 235 | ALA | 0 | -0.025 | -0.012 | 50.782 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 236 | GLY | 0 | 0.000 | 0.002 | 53.977 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 237 | LEU | 0 | -0.013 | -0.011 | 48.562 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 238 | LEU | 0 | -0.001 | -0.005 | 53.054 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 239 | ALA | 0 | -0.034 | -0.008 | 55.287 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 240 | GLY | 0 | 0.042 | 0.025 | 56.753 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 241 | ALA | 0 | -0.005 | -0.014 | 54.974 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 242 | GLY | 0 | -0.028 | -0.010 | 57.067 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 243 | GLU | -1 | -0.985 | -0.994 | 60.319 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 244 | ALA | 0 | -0.045 | -0.010 | 59.117 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 245 | ALA | 0 | -0.112 | -0.051 | 60.116 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |