![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 37JLL
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 | OptHSide |
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 | -2084092.382258 |
---|---|
FMO2-HF: Nuclear repulsion | 2004329.651024 |
FMO2-HF: Total energy | -79762.731234 |
FMO2-MP2: Total energy | -79994.002992 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F040525/ligand_interaction/ligand_F040525.png)
Ligand Interaction
![ligand interaction](./Kdata/F040525/ligand_interaction/ligand_interaction_F040525.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. |
-0.726 | 0.816 | -0.001 | -0.712 | -0.829 | -0.001 |
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 | 0.043 | 0.037 | 3.771 | -0.680 | 0.862 | -0.001 | -0.712 | -0.829 | -0.001 |
4 | A | 30 | PRO | 0 | -0.005 | -0.016 | 6.534 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 31 | LEU | 0 | -0.003 | 0.003 | 9.741 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 32 | THR | 0 | 0.028 | 0.016 | 11.550 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 33 | GLN | 0 | 0.053 | 0.005 | 14.321 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 34 | ASP | -1 | -0.875 | -0.933 | 15.420 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 35 | ARG | 1 | 0.952 | 0.991 | 9.457 | 0.498 | 0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 36 | ILE | 0 | -0.006 | -0.008 | 13.148 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 37 | VAL | 0 | 0.039 | 0.023 | 14.617 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 38 | VAL | 0 | 0.028 | 0.028 | 14.784 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 39 | THR | 0 | -0.075 | -0.058 | 12.294 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 40 | ALA | 0 | -0.006 | -0.013 | 14.641 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 41 | LEU | 0 | 0.026 | 0.021 | 17.939 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 42 | GLY | 0 | 0.032 | 0.026 | 17.139 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 43 | ILE | 0 | -0.058 | -0.034 | 15.846 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 44 | LEU | 0 | 0.026 | 0.014 | 19.116 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 45 | ASP | -1 | -0.802 | -0.881 | 21.373 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 46 | ALA | 0 | -0.057 | -0.022 | 20.400 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 47 | GLU | -1 | -0.903 | -0.940 | 19.598 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 48 | GLY | 0 | -0.025 | -0.016 | 23.747 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 49 | LEU | 0 | 0.015 | -0.005 | 24.678 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 50 | ASP | -1 | -0.908 | -0.938 | 26.016 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 51 | ALA | 0 | -0.009 | 0.012 | 22.532 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 52 | LEU | 0 | 0.007 | 0.025 | 19.744 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 53 | SER | 0 | 0.019 | 0.015 | 21.412 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 54 | MET | 0 | 0.077 | 0.031 | 19.933 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 55 | ARG | 1 | 0.933 | 0.966 | 18.313 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 56 | ARG | 1 | 0.763 | 0.865 | 16.146 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 57 | LEU | 0 | 0.065 | 0.038 | 15.004 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 58 | ALA | 0 | -0.001 | -0.009 | 13.996 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 59 | GLN | 0 | -0.009 | -0.011 | 12.629 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 60 | GLU | -1 | -0.832 | -0.921 | 11.690 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 61 | LEU | 0 | -0.012 | 0.005 | 9.554 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 62 | LYS | 1 | 0.747 | 0.890 | 7.022 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 63 | THR | 0 | 0.022 | 0.023 | 9.061 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 64 | GLY | 0 | -0.007 | -0.004 | 11.333 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 65 | HIS | 0 | 0.043 | -0.015 | 14.703 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 66 | ALA | 0 | -0.012 | 0.009 | 17.894 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 67 | SER | 0 | 0.046 | 0.018 | 13.429 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 68 | LEU | 0 | 0.011 | 0.011 | 15.317 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 69 | TYR | 0 | 0.002 | 0.002 | 16.830 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 70 | ALA | 0 | -0.036 | -0.028 | 18.885 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 71 | HIS | 0 | -0.058 | -0.022 | 15.302 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 72 | VAL | 0 | -0.017 | -0.024 | 18.458 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 73 | GLY | 0 | 0.037 | 0.061 | 21.057 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 74 | ASN | 0 | -0.065 | -0.086 | 22.682 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 75 | ARG | 1 | 0.889 | 0.919 | 24.035 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 76 | ASP | -1 | -0.859 | -0.940 | 25.076 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 77 | GLU | -1 | -0.806 | -0.868 | 25.533 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 78 | LEU | 0 | -0.024 | -0.015 | 19.413 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 79 | LEU | 0 | 0.005 | -0.016 | 23.274 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 80 | ASP | -1 | -0.802 | -0.877 | 25.562 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 81 | LEU | 0 | -0.047 | -0.032 | 21.589 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 82 | VAL | 0 | -0.056 | -0.028 | 21.133 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 83 | PHE | 0 | 0.022 | 0.003 | 23.493 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 84 | ASP | -1 | -0.759 | -0.887 | 26.032 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 85 | ILE | 0 | -0.021 | -0.006 | 19.755 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 86 | VAL | 0 | 0.024 | 0.003 | 24.078 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 87 | LEU | 0 | -0.003 | 0.000 | 25.715 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 88 | THR | 0 | -0.036 | -0.004 | 24.287 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 89 | GLU | -1 | -0.897 | -0.931 | 25.155 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 90 | VAL | 0 | -0.091 | -0.035 | 28.759 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 91 | GLU | -1 | -0.922 | -0.952 | 31.435 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 92 | VAL | 0 | -0.037 | -0.016 | 34.230 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 93 | PRO | 0 | 0.023 | 0.015 | 37.364 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 94 | GLU | -1 | -0.838 | -0.912 | 39.354 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 95 | PRO | 0 | 0.009 | 0.005 | 41.173 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 96 | GLU | -1 | -0.810 | -0.867 | 43.590 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 97 | PRO | 0 | -0.009 | -0.023 | 46.968 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 98 | GLY | 0 | -0.025 | -0.013 | 50.761 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 99 | ARG | 1 | 0.737 | 0.835 | 42.809 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 100 | TRP | 0 | 0.005 | 0.007 | 47.887 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 101 | ALA | 0 | 0.047 | 0.014 | 47.492 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 102 | GLU | -1 | -0.801 | -0.922 | 46.601 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 103 | GLN | 0 | 0.016 | 0.019 | 43.378 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 104 | VAL | 0 | 0.049 | 0.032 | 42.694 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 105 | LYS | 1 | 0.862 | 0.928 | 42.876 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 106 | GLU | -1 | -0.874 | -0.932 | 39.522 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 107 | MET | 0 | 0.041 | 0.025 | 38.463 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 108 | CYS | 0 | -0.060 | -0.024 | 37.992 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 109 | ARG | 1 | 0.752 | 0.836 | 38.590 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 110 | SER | 0 | -0.004 | -0.006 | 33.506 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 111 | LEU | 0 | 0.030 | 0.027 | 33.662 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 112 | ARG | 1 | 0.785 | 0.865 | 34.012 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 113 | ARG | 1 | 0.917 | 0.958 | 31.779 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 114 | MET | 0 | 0.009 | 0.030 | 28.775 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 115 | PHE | 0 | 0.032 | -0.009 | 29.559 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 116 | LEU | 0 | -0.066 | -0.022 | 30.941 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 117 | ALA | 0 | -0.054 | -0.005 | 27.275 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 118 | HIS | 1 | 0.759 | 0.837 | 23.495 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 119 | ARG | 1 | 0.964 | 1.006 | 26.057 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 120 | ASP | -1 | -0.828 | -0.930 | 27.162 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 121 | LEU | 0 | 0.028 | 0.020 | 26.975 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 122 | ALA | 0 | 0.031 | 0.007 | 29.422 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 123 | ARG | 1 | 0.752 | 0.850 | 30.651 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 124 | ILE | 0 | -0.031 | -0.013 | 26.508 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 125 | ALA | 0 | 0.023 | 0.003 | 30.888 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 126 | ILE | 0 | -0.037 | 0.000 | 32.896 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 127 | ASP | -1 | -0.905 | -0.943 | 34.032 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 128 | ARG | 1 | 0.744 | 0.863 | 29.732 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 129 | VAL | 0 | 0.021 | 0.007 | 34.621 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 130 | PRO | 0 | -0.009 | 0.008 | 32.588 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 131 | LEU | 0 | -0.022 | -0.032 | 33.228 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 132 | GLY | 0 | 0.028 | 0.036 | 29.174 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 133 | PRO | 0 | -0.035 | -0.025 | 26.486 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 134 | ASN | 0 | -0.015 | -0.032 | 25.244 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 135 | GLY | 0 | 0.004 | 0.004 | 29.491 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 136 | MET | 0 | -0.037 | -0.026 | 32.214 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 137 | VAL | 0 | -0.005 | 0.008 | 31.672 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 138 | GLY | 0 | 0.041 | 0.025 | 33.621 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 139 | MET | 0 | -0.001 | 0.009 | 35.100 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 140 | GLU | -1 | -0.910 | -0.953 | 37.623 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 141 | ARG | 1 | 0.775 | 0.870 | 35.405 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 142 | THR | 0 | -0.007 | -0.024 | 38.419 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 143 | MET | 0 | -0.049 | -0.020 | 40.883 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 144 | ASN | 0 | -0.020 | 0.000 | 42.301 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 145 | LEU | 0 | 0.014 | 0.006 | 42.462 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 146 | LEU | 0 | -0.007 | 0.016 | 44.472 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 147 | ARG | 1 | 0.928 | 0.938 | 47.048 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 148 | SER | 0 | -0.090 | -0.038 | 47.478 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 149 | GLY | 0 | -0.013 | -0.016 | 49.389 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 150 | GLY | 0 | -0.049 | -0.023 | 51.412 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 151 | LEU | 0 | -0.042 | -0.012 | 49.577 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 152 | HIS | 0 | 0.034 | 0.017 | 52.377 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 153 | ASP | -1 | -0.800 | -0.914 | 51.182 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 154 | GLU | -1 | -0.938 | -0.966 | 50.418 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 155 | LEU | 0 | -0.020 | 0.003 | 50.973 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 156 | ALA | 0 | -0.035 | -0.015 | 48.239 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 157 | ALA | 0 | 0.021 | 0.002 | 46.202 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 158 | TYR | 0 | 0.017 | 0.003 | 45.994 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 159 | GLY | 0 | 0.034 | 0.014 | 47.075 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 160 | GLY | 0 | 0.033 | 0.001 | 43.823 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 161 | ASP | -1 | -0.933 | -0.952 | 42.592 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 162 | LEU | 0 | -0.014 | 0.004 | 43.192 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 163 | LEU | 0 | -0.013 | -0.022 | 42.747 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 164 | SER | 0 | -0.033 | -0.010 | 38.677 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 165 | THR | 0 | 0.033 | 0.017 | 39.680 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 166 | PHE | 0 | -0.034 | -0.008 | 41.766 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 167 | VAL | 0 | -0.002 | -0.011 | 37.539 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 168 | THR | 0 | -0.020 | -0.020 | 35.881 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 169 | ALA | 0 | -0.016 | -0.006 | 38.013 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 170 | GLU | -1 | -0.807 | -0.884 | 40.597 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 171 | ALA | 0 | 0.007 | 0.018 | 35.343 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 172 | LEU | 0 | -0.001 | 0.000 | 35.667 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 173 | GLU | -1 | -0.813 | -0.886 | 37.255 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 174 | GLN | 0 | 0.043 | 0.024 | 37.357 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 175 | SER | 0 | -0.028 | -0.017 | 34.045 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 176 | SER | 0 | -0.092 | -0.050 | 35.954 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 177 | ARG | 1 | 0.760 | 0.886 | 37.563 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 188 | ALA | 0 | 0.028 | 0.010 | 41.552 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 189 | GLY | 0 | 0.032 | 0.000 | 43.572 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 190 | VAL | 0 | 0.017 | 0.009 | 45.759 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 191 | PHE | 0 | 0.008 | -0.005 | 46.523 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 192 | ALA | 0 | 0.072 | 0.037 | 47.954 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 193 | ASP | -1 | -0.834 | -0.924 | 49.686 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 194 | GLN | 0 | -0.089 | -0.034 | 50.981 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 195 | LEU | 0 | 0.014 | 0.014 | 51.535 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 196 | HIS | 0 | -0.017 | 0.000 | 53.482 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 197 | GLY | 0 | 0.010 | 0.008 | 55.299 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 198 | TYR | 0 | -0.010 | 0.003 | 56.775 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 199 | LEU | 0 | -0.004 | -0.004 | 56.183 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 200 | LYS | 1 | 0.954 | 0.971 | 59.100 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 201 | SER | 0 | -0.122 | -0.074 | 61.005 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 202 | LEU | 0 | 0.027 | 0.021 | 61.598 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 203 | PRO | 0 | 0.001 | -0.008 | 64.480 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 204 | ALA | 0 | 0.043 | 0.021 | 67.733 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 205 | THR | 0 | -0.031 | -0.017 | 68.687 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 206 | SER | 0 | -0.031 | -0.010 | 68.469 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 207 | PHE | 0 | 0.006 | -0.007 | 64.280 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 208 | PRO | 0 | 0.037 | 0.033 | 65.233 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 209 | ASN | 0 | 0.002 | -0.015 | 63.420 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 210 | LEU | 0 | 0.037 | 0.020 | 59.660 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 211 | VAL | 0 | 0.014 | 0.011 | 60.602 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 212 | HIS | 0 | -0.073 | -0.032 | 61.914 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 213 | LEU | 0 | -0.014 | -0.019 | 58.588 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 214 | ALA | 0 | 0.027 | 0.037 | 57.363 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 215 | GLY | 0 | 0.061 | 0.032 | 55.264 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 216 | PRO | 0 | 0.004 | -0.003 | 53.710 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 217 | ILE | 0 | -0.013 | -0.009 | 52.765 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 218 | THR | 0 | -0.026 | -0.024 | 51.132 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 219 | SER | 0 | -0.114 | -0.044 | 49.885 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 220 | LEU | 0 | -0.025 | -0.023 | 48.483 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 221 | ASP | -1 | -0.833 | -0.892 | 45.133 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 222 | SER | 0 | 0.058 | 0.000 | 41.370 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 223 | ASP | -1 | -0.802 | -0.866 | 41.326 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 224 | ARG | 1 | 0.832 | 0.927 | 43.789 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 225 | ARG | 1 | 0.714 | 0.818 | 45.398 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 226 | PHE | 0 | 0.052 | 0.016 | 40.703 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 227 | GLU | -1 | -0.775 | -0.876 | 44.047 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 228 | LEU | 0 | -0.031 | -0.004 | 46.830 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 229 | GLY | 0 | 0.010 | -0.002 | 47.844 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 230 | LEU | 0 | 0.006 | 0.006 | 43.927 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 231 | GLU | -1 | -0.918 | -0.961 | 47.231 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 232 | ILE | 0 | -0.045 | -0.019 | 50.716 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 233 | ILE | 0 | 0.017 | 0.012 | 46.990 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 234 | ILE | 0 | 0.015 | 0.013 | 46.477 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 235 | ALA | 0 | -0.025 | -0.013 | 50.609 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 236 | GLY | 0 | -0.005 | 0.003 | 53.675 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 237 | LEU | 0 | 0.007 | -0.001 | 48.479 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 238 | LEU | 0 | -0.002 | -0.008 | 53.013 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 239 | ALA | 0 | -0.060 | -0.021 | 55.153 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 240 | GLY | 0 | 0.054 | 0.027 | 56.642 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 241 | ALA | 0 | -0.032 | -0.027 | 54.855 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 242 | GLY | 0 | -0.019 | -0.019 | 56.960 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 243 | GLU | -1 | -0.987 | -0.984 | 60.165 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 244 | ALA | 0 | -0.043 | -0.015 | 58.935 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 245 | ALA | 0 | -0.090 | -0.026 | 60.152 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |