![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: LNMY9
Calculation Name: 2OI8-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2OI8
Chain ID: A
UniProt ID: Q9KXS8
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 | 209 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2125527.86033 |
---|---|
FMO2-HF: Nuclear repulsion | 2046395.647571 |
FMO2-HF: Total energy | -79132.21276 |
FMO2-MP2: Total energy | -79364.841664 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F032037/ligand_interaction/ligand_F032037.png)
Ligand Interaction
![ligand interaction](./Kdata/F032037/ligand_interaction/ligand_interaction_F032037.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:THR)
Summations of interaction energy for
fragment #1(A:8: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. |
-15.152 | -12.704 | 2.551 | -2.11 | -2.891 | 0.013 |
Interaction energy analysis for fragmet #1(A:8: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 | 10 | ARG | 1 | 1.053 | 1.015 | 3.852 | 0.514 | 1.898 | -0.010 | -0.783 | -0.592 | 0.001 |
4 | A | 11 | GLU | -1 | -0.921 | -0.937 | 7.056 | 2.148 | 2.148 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 12 | ARG | 1 | 0.891 | 0.935 | 2.649 | -14.888 | -13.824 | 2.561 | -1.327 | -2.299 | 0.012 |
6 | A | 13 | TYR | 0 | 0.121 | 0.060 | 6.781 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 14 | ARG | 1 | 0.899 | 0.957 | 9.123 | -1.593 | -1.593 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 15 | THR | 0 | -0.016 | -0.017 | 6.404 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 16 | GLN | 0 | 0.054 | 0.019 | 9.502 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 17 | VAL | 0 | 0.023 | 0.039 | 12.325 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 18 | ARG | 1 | 0.944 | 0.967 | 8.480 | -1.734 | -1.734 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 19 | ALA | 0 | -0.004 | 0.003 | 13.557 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 20 | GLU | -1 | -0.816 | -0.905 | 15.237 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 21 | ILE | 0 | -0.097 | -0.053 | 17.008 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 22 | LYS | 1 | 0.817 | 0.883 | 13.626 | -0.646 | -0.646 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 23 | ASP | -1 | -0.844 | -0.904 | 19.158 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 24 | HIS | 1 | 0.751 | 0.839 | 21.163 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 25 | ALA | 0 | -0.019 | -0.013 | 22.206 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 26 | TRP | 0 | 0.105 | 0.054 | 20.546 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 27 | GLU | -1 | -0.817 | -0.879 | 25.158 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 28 | GLN | 0 | 0.011 | 0.007 | 27.301 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 29 | ILE | 0 | -0.033 | 0.006 | 25.422 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 30 | ALA | 0 | -0.008 | -0.009 | 28.993 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 31 | THR | 0 | -0.099 | -0.070 | 30.902 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 32 | ALA | 0 | -0.034 | -0.025 | 32.291 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 33 | GLY | 0 | 0.035 | 0.038 | 32.306 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 34 | ALA | 0 | 0.061 | 0.008 | 28.953 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 35 | SER | 0 | -0.102 | -0.047 | 29.407 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 36 | ALA | 0 | 0.017 | 0.021 | 31.322 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 37 | LEU | 0 | -0.037 | 0.002 | 24.851 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 38 | SER | 0 | 0.018 | -0.007 | 27.993 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 39 | LEU | 0 | 0.062 | 0.012 | 21.665 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 40 | ASN | 0 | 0.043 | 0.010 | 25.380 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 41 | ALA | 0 | -0.038 | 0.002 | 28.164 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 42 | ILE | 0 | 0.018 | 0.019 | 22.279 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 43 | ALA | 0 | -0.001 | 0.000 | 24.486 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 44 | LYS | 1 | 0.958 | 0.978 | 25.438 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 45 | ARG | 1 | 0.893 | 0.945 | 26.423 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 46 | MET | 0 | -0.041 | -0.012 | 19.398 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 47 | GLY | 0 | 0.002 | 0.023 | 24.823 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 48 | MET | 0 | -0.039 | -0.010 | 19.393 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 49 | SER | 0 | 0.012 | 0.000 | 24.717 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 50 | GLY | 0 | 0.055 | 0.010 | 24.360 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 51 | PRO | 0 | 0.042 | -0.003 | 24.375 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 52 | ALA | 0 | 0.005 | 0.017 | 20.841 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 53 | LEU | 0 | 0.040 | 0.014 | 19.545 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 54 | TYR | 0 | 0.035 | 0.008 | 19.769 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 55 | ARG | 1 | 0.841 | 0.942 | 17.589 | -0.637 | -0.637 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 56 | TYR | 0 | -0.101 | -0.057 | 13.132 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 57 | PHE | 0 | 0.044 | 0.012 | 15.514 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 58 | ASP | -1 | -0.945 | -0.940 | 18.398 | 0.488 | 0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 59 | GLY | 0 | 0.039 | 0.007 | 20.773 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 60 | ARG | 1 | 0.880 | 0.924 | 22.330 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 61 | ASP | -1 | -0.794 | -0.901 | 23.844 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 62 | GLU | -1 | -0.819 | -0.908 | 18.036 | 0.762 | 0.762 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 63 | LEU | 0 | -0.048 | -0.016 | 19.011 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 64 | ILE | 0 | -0.016 | -0.006 | 20.263 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 65 | THR | 0 | 0.015 | 0.007 | 18.837 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 66 | GLU | -1 | -0.947 | -0.976 | 14.520 | 0.772 | 0.772 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 67 | LEU | 0 | -0.048 | -0.009 | 17.757 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 68 | ILE | 0 | 0.044 | 0.016 | 20.153 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 69 | ARG | 1 | 0.860 | 0.925 | 14.866 | -0.628 | -0.628 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 70 | ASP | -1 | -0.835 | -0.912 | 15.448 | 0.460 | 0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 71 | ALA | 0 | -0.014 | -0.005 | 17.889 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 72 | TYR | 0 | 0.043 | 0.006 | 20.802 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 73 | ARG | 1 | 0.929 | 0.979 | 14.063 | -0.435 | -0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 74 | SER | 0 | 0.029 | 0.016 | 18.818 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 75 | GLN | 0 | 0.021 | 0.014 | 20.514 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 76 | ALA | 0 | -0.031 | -0.019 | 20.478 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 77 | ASP | -1 | -0.875 | -0.938 | 17.824 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 78 | SER | 0 | -0.046 | -0.017 | 21.069 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 79 | LEU | 0 | 0.030 | -0.009 | 24.476 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 80 | ARG | 1 | 0.796 | 0.897 | 18.280 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 81 | ALA | 0 | -0.021 | -0.006 | 23.353 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 82 | ALA | 0 | 0.017 | 0.014 | 24.765 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 83 | ALA | 0 | 0.025 | 0.009 | 27.326 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 84 | ALA | 0 | -0.047 | -0.019 | 24.409 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 85 | SER | 0 | -0.073 | -0.037 | 26.406 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 86 | GLY | 0 | -0.038 | -0.014 | 28.992 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 87 | ALA | 0 | -0.041 | 0.001 | 31.323 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 88 | ASP | -1 | -0.819 | -0.917 | 33.150 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 89 | LEU | 0 | -0.008 | -0.034 | 34.634 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 90 | ALA | 0 | 0.023 | 0.024 | 35.626 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 91 | GLY | 0 | 0.049 | 0.027 | 33.970 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 92 | LEU | 0 | -0.009 | -0.016 | 30.025 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 93 | ALA | 0 | -0.009 | -0.006 | 31.831 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 94 | HIS | 0 | -0.062 | -0.052 | 34.043 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 95 | ALA | 0 | -0.009 | 0.012 | 28.512 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 96 | LEU | 0 | -0.040 | -0.025 | 29.603 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 97 | ARG | 1 | 0.831 | 0.900 | 30.724 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 98 | ALA | 0 | 0.029 | 0.016 | 30.388 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 99 | TRP | 0 | 0.032 | 0.018 | 23.445 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 100 | ALA | 0 | -0.024 | -0.020 | 28.163 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 101 | LEU | 0 | -0.067 | -0.054 | 30.581 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 102 | ASP | -1 | -0.984 | -0.978 | 26.368 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 103 | ASP | -1 | -0.867 | -0.937 | 25.407 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 104 | PRO | 0 | 0.048 | 0.014 | 28.538 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 105 | GLN | 0 | -0.028 | -0.018 | 28.314 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 106 | ARG | 1 | 0.905 | 0.966 | 22.502 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 107 | TYR | 0 | 0.018 | 0.008 | 26.448 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 108 | PHE | 0 | -0.007 | -0.031 | 29.009 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 109 | LEU | 0 | -0.043 | 0.005 | 23.823 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 110 | ILE | 0 | -0.069 | -0.018 | 24.061 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 111 | PHE | 0 | -0.067 | -0.054 | 27.881 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 112 | GLY | 0 | 0.013 | 0.024 | 31.450 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 113 | THR | 0 | -0.064 | -0.035 | 33.482 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 114 | PRO | 0 | 0.062 | 0.043 | 31.778 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 115 | VAL | 0 | -0.002 | -0.010 | 28.553 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 116 | PRO | 0 | 0.023 | 0.005 | 31.417 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 117 | GLY | 0 | -0.021 | -0.019 | 32.575 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 118 | TYR | 0 | -0.074 | -0.048 | 23.085 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 119 | ARG | 1 | 0.933 | 0.959 | 28.441 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 120 | ALA | 0 | 0.028 | 0.017 | 24.570 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 121 | PRO | 0 | -0.001 | 0.008 | 20.843 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 122 | ASP | -1 | -0.871 | -0.952 | 23.681 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 123 | ASP | -1 | -0.899 | -0.949 | 19.032 | 0.473 | 0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 124 | ILE | 0 | -0.009 | -0.012 | 20.632 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 125 | THR | 0 | 0.038 | 0.008 | 22.657 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 126 | GLU | -1 | -0.936 | -0.949 | 21.654 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 127 | ILE | 0 | -0.079 | -0.031 | 16.941 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 128 | ALA | 0 | -0.027 | -0.017 | 21.267 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 129 | ALA | 0 | -0.003 | -0.015 | 24.706 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 130 | GLU | -1 | -0.807 | -0.878 | 19.623 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 131 | THR | 0 | -0.001 | -0.026 | 23.394 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 132 | MET | 0 | -0.007 | -0.003 | 25.425 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 133 | ALA | 0 | 0.000 | 0.005 | 25.935 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 134 | VAL | 0 | 0.034 | 0.028 | 25.510 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 135 | ILE | 0 | -0.003 | 0.005 | 28.319 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 136 | VAL | 0 | -0.028 | -0.021 | 31.334 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 137 | ASP | -1 | -0.884 | -0.933 | 28.586 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 138 | ALA | 0 | 0.011 | 0.005 | 32.090 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 139 | CYS | 0 | -0.119 | -0.055 | 34.284 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 140 | ALA | 0 | -0.033 | 0.007 | 35.879 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 141 | ALA | 0 | 0.008 | 0.007 | 37.477 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 142 | LEU | 0 | -0.023 | -0.026 | 39.651 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 143 | PRO | 0 | -0.029 | 0.007 | 42.101 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 144 | PRO | 0 | -0.005 | -0.002 | 40.773 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 145 | SER | 0 | -0.043 | -0.054 | 42.554 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 146 | ASP | -1 | -0.895 | -0.936 | 43.831 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 147 | GLY | 0 | -0.034 | -0.010 | 44.866 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 148 | THR | 0 | -0.016 | -0.002 | 45.599 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 149 | ASP | -1 | -0.883 | -0.932 | 47.189 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 150 | GLY | 0 | 0.054 | 0.020 | 49.038 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 151 | ALA | 0 | -0.043 | -0.036 | 48.313 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 152 | PHE | 0 | -0.019 | -0.014 | 40.161 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 153 | ASP | -1 | -0.754 | -0.903 | 43.394 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 154 | ALA | 0 | 0.019 | 0.013 | 43.851 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 155 | HIS | 0 | -0.032 | -0.010 | 41.061 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 156 | LEU | 0 | -0.006 | -0.017 | 38.996 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 157 | ASP | -1 | -0.901 | -0.926 | 39.665 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 158 | THR | 0 | -0.043 | -0.017 | 40.826 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 159 | HIS | 0 | -0.111 | -0.045 | 38.470 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 160 | ARG | 1 | 0.931 | 0.935 | 35.690 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 161 | GLN | 0 | -0.019 | -0.017 | 32.371 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 162 | TRP | 0 | -0.015 | 0.022 | 29.970 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 163 | ALA | 0 | 0.054 | 0.016 | 29.964 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 164 | GLY | 0 | -0.134 | -0.059 | 30.650 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 165 | ASP | -1 | -0.874 | -0.931 | 30.993 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 166 | ARG | 1 | 0.906 | 0.915 | 29.860 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 167 | PRO | 0 | -0.041 | 0.018 | 33.022 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 168 | ALA | 0 | 0.021 | -0.002 | 35.807 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 169 | PRO | 0 | 0.082 | 0.078 | 37.589 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 170 | SER | 0 | 0.023 | -0.023 | 39.787 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 171 | SER | 0 | 0.018 | 0.007 | 40.672 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 172 | ALA | 0 | 0.011 | 0.009 | 37.771 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 173 | LEU | 0 | 0.016 | 0.009 | 34.708 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 174 | HIS | 1 | 0.882 | 0.940 | 37.409 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 175 | ARG | 1 | 0.926 | 0.962 | 39.080 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 176 | ALA | 0 | 0.077 | 0.020 | 34.140 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 177 | LEU | 0 | -0.039 | -0.020 | 34.769 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 178 | SER | 0 | -0.031 | -0.025 | 36.844 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 179 | PHE | 0 | 0.039 | 0.020 | 32.856 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 180 | TRP | 0 | 0.018 | 0.009 | 28.486 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 181 | SER | 0 | -0.037 | -0.030 | 35.028 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 182 | ARG | 1 | 1.001 | 0.995 | 37.732 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 183 | LEU | 0 | 0.050 | 0.030 | 35.772 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 184 | HIS | 1 | 0.866 | 0.941 | 30.845 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 185 | GLY | 0 | 0.014 | 0.061 | 36.101 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 186 | VAL | 0 | 0.047 | 0.012 | 39.332 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 187 | LEU | 0 | 0.011 | 0.014 | 33.269 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 188 | SER | 0 | -0.098 | -0.083 | 35.584 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 189 | LEU | 0 | 0.012 | 0.021 | 37.053 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 190 | GLU | -1 | -0.751 | -0.810 | 38.277 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 191 | LEU | 0 | -0.022 | -0.008 | 33.170 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 192 | ALA | 0 | -0.057 | -0.017 | 37.340 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 193 | GLY | 0 | -0.013 | -0.007 | 39.320 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 194 | GLN | 0 | -0.074 | -0.046 | 42.144 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 195 | PHE | 0 | 0.051 | 0.011 | 42.554 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 196 | THR | 0 | 0.012 | 0.009 | 44.434 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 197 | GLY | 0 | -0.049 | -0.019 | 46.678 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 198 | MET | 0 | -0.009 | 0.003 | 48.853 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 199 | GLY | 0 | -0.065 | -0.026 | 49.820 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 200 | PHE | 0 | -0.002 | 0.013 | 46.418 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 201 | ASP | -1 | -0.853 | -0.933 | 44.783 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 202 | SER | 0 | -0.024 | -0.067 | 41.613 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 203 | ALA | 0 | 0.051 | 0.024 | 41.335 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 204 | LEU | 0 | -0.035 | -0.018 | 42.276 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 205 | LEU | 0 | 0.004 | 0.013 | 44.191 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 206 | PHE | 0 | -0.001 | -0.003 | 35.923 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 207 | GLU | -1 | -0.850 | -0.929 | 40.581 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 208 | ALA | 0 | -0.099 | -0.042 | 43.015 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 209 | GLU | -1 | -0.891 | -0.956 | 42.571 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 210 | LEU | 0 | -0.006 | 0.006 | 38.383 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 211 | LYS | 1 | 0.893 | 0.929 | 41.610 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 212 | ASP | -1 | -0.963 | -0.972 | 44.598 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 213 | LEU | 0 | -0.048 | -0.008 | 38.961 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 214 | LEU | 0 | -0.057 | -0.037 | 40.308 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 215 | GLY | 0 | -0.085 | -0.039 | 42.896 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 216 | PRO | 0 | -0.005 | 0.023 | 44.998 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |