![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: Q1MZY
Calculation Name: 2DBO-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2DBO
Chain ID: A
UniProt ID: O66742
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 | 148 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1441262.553281 |
---|---|
FMO2-HF: Nuclear repulsion | 1382537.425912 |
FMO2-HF: Total energy | -58725.127368 |
FMO2-MP2: Total energy | -58899.171167 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F019044/ligand_interaction/ligand_F019044.png)
Ligand Interaction
![ligand interaction](./Kdata/F019044/ligand_interaction/ligand_interaction_F019044.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:1:MET)
Summations of interaction energy for
fragment #1(A:1:MET)
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. |
-24.174 | -38.08 | 75.493 | -25.167 | -36.412 | -0.128 |
Interaction energy analysis for fragmet #1(A:1:MET)
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 | 3 | ALA | 0 | 0.017 | -0.006 | 3.577 | -1.321 | 1.321 | -0.021 | -1.379 | -1.242 | 0.002 |
4 | A | 4 | VAL | 0 | -0.037 | -0.007 | 5.581 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | ILE | 0 | 0.022 | 0.007 | 8.803 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | GLN | 0 | -0.022 | -0.021 | 11.111 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ARG | 1 | 0.830 | 0.906 | 14.796 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | VAL | 0 | -0.032 | -0.013 | 16.862 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | LYS | 1 | 0.906 | 0.967 | 19.506 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | LYS | 1 | 0.965 | 0.979 | 22.092 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | SER | 0 | -0.041 | -0.029 | 17.775 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | TRP | 0 | -0.002 | -0.007 | 19.338 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | VAL | 0 | 0.048 | 0.037 | 15.940 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLU | -1 | -0.874 | -0.932 | 19.284 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | VAL | 0 | -0.048 | -0.026 | 20.135 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ASP | -1 | -0.893 | -0.955 | 22.799 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | GLY | 0 | 0.025 | 0.024 | 25.594 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | LYS | 1 | 0.879 | 0.957 | 22.471 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | VAL | 0 | 0.011 | -0.010 | 22.599 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | VAL | 0 | -0.093 | -0.064 | 18.491 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | GLY | 0 | 0.053 | 0.035 | 18.467 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | SER | 0 | -0.084 | -0.055 | 19.540 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | ILE | 0 | -0.016 | 0.008 | 16.771 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | ASN | 0 | -0.073 | -0.045 | 20.717 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | GLU | -1 | -0.901 | -0.962 | 21.128 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | GLY | 0 | 0.024 | 0.007 | 18.561 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | LEU | 0 | -0.036 | -0.022 | 12.834 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ASN | 0 | -0.008 | 0.017 | 13.259 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | VAL | 0 | 0.005 | -0.021 | 7.305 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | PHE | 0 | -0.001 | 0.006 | 8.680 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | LEU | 0 | 0.022 | 0.003 | 2.986 | -2.049 | -1.439 | 1.704 | -0.463 | -1.851 | 0.004 |
32 | A | 32 | GLY | 0 | 0.027 | 0.016 | 3.995 | -0.259 | -0.005 | -0.001 | -0.057 | -0.196 | 0.000 |
33 | A | 33 | VAL | 0 | -0.013 | 0.004 | 2.100 | -3.520 | -1.766 | 4.498 | -2.139 | -4.113 | -0.014 |
34 | A | 34 | ARG | 1 | 0.863 | 0.911 | 2.696 | -2.336 | -0.538 | 0.439 | -0.602 | -1.635 | 0.000 |
35 | A | 35 | LYS | 1 | 0.924 | 0.985 | 4.222 | -1.069 | -0.971 | 0.000 | -0.009 | -0.088 | 0.000 |
36 | A | 36 | GLY | 0 | -0.061 | -0.046 | 5.830 | 0.543 | 0.543 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | ASP | -1 | -0.778 | -0.900 | 1.651 | -9.723 | -29.554 | 40.183 | -10.649 | -9.703 | -0.096 |
38 | A | 38 | THR | 0 | -0.039 | -0.038 | 4.109 | 1.066 | 1.412 | 0.000 | -0.133 | -0.212 | 0.000 |
39 | A | 39 | GLU | -1 | -0.793 | -0.933 | 4.031 | -1.156 | -0.954 | 0.000 | -0.042 | -0.160 | 0.000 |
40 | A | 40 | GLU | -1 | -0.898 | -0.949 | 6.357 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | ASP | -1 | -0.838 | -0.894 | 2.371 | -6.272 | -4.424 | 0.976 | -1.101 | -1.723 | 0.001 |
42 | A | 42 | ILE | 0 | 0.053 | 0.030 | 2.554 | 0.316 | 1.901 | 1.136 | -0.584 | -2.137 | 0.000 |
43 | A | 43 | GLU | -1 | -0.860 | -0.904 | 4.403 | 0.279 | 0.213 | 0.008 | 0.213 | -0.155 | 0.000 |
44 | A | 44 | LYS | 1 | 0.846 | 0.933 | 6.269 | 0.932 | 0.932 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | LEU | 0 | -0.023 | -0.005 | 2.499 | -1.579 | -0.749 | 1.782 | -0.483 | -2.128 | 0.000 |
46 | A | 46 | VAL | 0 | 0.007 | -0.011 | 5.705 | -0.417 | -0.330 | -0.001 | -0.008 | -0.078 | 0.000 |
47 | A | 47 | ASN | 0 | 0.022 | 0.021 | 7.762 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | LYS | 1 | 0.942 | 0.951 | 9.175 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | ILE | 0 | -0.020 | -0.002 | 7.067 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | LEU | 0 | 0.035 | 0.013 | 10.775 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | ASN | 0 | -0.012 | -0.007 | 13.649 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | LEU | 0 | -0.019 | -0.015 | 12.334 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ARG | 1 | 0.930 | 0.983 | 15.639 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | ILE | 0 | 0.016 | 0.007 | 15.321 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | PHE | 0 | -0.009 | -0.003 | 17.288 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | GLU | -1 | -0.868 | -0.923 | 21.628 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | ASP | -1 | -0.759 | -0.846 | 25.303 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | GLU | -1 | -0.908 | -0.975 | 28.808 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ARG | 1 | 0.850 | 0.918 | 31.424 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | GLY | 0 | 0.005 | -0.001 | 29.290 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LYS | 1 | 0.925 | 0.954 | 24.990 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | PHE | 0 | -0.061 | -0.027 | 19.856 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | GLN | 0 | -0.039 | -0.017 | 22.725 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | TYR | 0 | -0.054 | -0.027 | 22.257 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | SER | 0 | -0.041 | -0.012 | 17.313 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | VAL | 0 | 0.029 | 0.008 | 14.624 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | LEU | 0 | 0.042 | 0.022 | 16.238 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | ASP | -1 | -0.856 | -0.911 | 19.118 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | ILE | 0 | -0.053 | -0.014 | 20.336 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | LYS | 1 | 0.860 | 0.925 | 21.157 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLY | 0 | 0.017 | 0.004 | 19.696 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | GLU | -1 | -0.856 | -0.937 | 18.397 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | ILE | 0 | 0.004 | -0.003 | 11.813 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | LEU | 0 | -0.001 | 0.025 | 14.072 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | VAL | 0 | -0.013 | 0.009 | 8.003 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | VAL | 0 | 0.029 | -0.002 | 10.145 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | SER | 0 | -0.043 | -0.013 | 8.295 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | GLN | 0 | 0.056 | 0.017 | 7.822 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | PHE | 0 | 0.030 | 0.002 | 7.782 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | THR | 0 | -0.051 | -0.021 | 8.772 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | LEU | 0 | 0.021 | 0.017 | 6.210 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | TYR | 0 | -0.113 | -0.061 | 2.552 | 2.648 | 2.427 | 2.557 | -0.210 | -2.125 | -0.002 |
83 | A | 83 | ALA | 0 | -0.001 | -0.011 | 8.102 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ASN | 0 | -0.020 | 0.001 | 11.875 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | VAL | 0 | 0.052 | 0.001 | 14.235 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | LYS | 1 | 0.933 | 0.969 | 15.683 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | LYS | 1 | 0.924 | 0.967 | 17.627 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | GLY | 0 | -0.003 | 0.006 | 21.782 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | ARG | 1 | 1.008 | 0.998 | 21.932 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | ARG | 1 | 0.952 | 0.986 | 18.714 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | PRO | 0 | 0.003 | 0.014 | 15.668 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | SER | 0 | -0.126 | -0.091 | 15.391 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | PHE | 0 | 0.081 | 0.028 | 11.322 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | GLU | -1 | -0.825 | -0.888 | 11.398 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | GLU | -1 | -0.857 | -0.926 | 7.713 | 0.556 | 0.556 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | ALA | 0 | -0.004 | 0.028 | 6.958 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | GLU | -1 | -0.884 | -0.946 | 6.384 | -1.034 | -1.034 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | GLU | -1 | -0.891 | -0.954 | 8.226 | -0.335 | -0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | PRO | 0 | 0.016 | -0.020 | 9.364 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | LYS | 1 | 0.935 | 0.968 | 10.030 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | ARG | 1 | 0.997 | 1.023 | 6.952 | 1.261 | 1.261 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | ALA | 0 | -0.006 | -0.011 | 5.666 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | LYS | 1 | 0.894 | 0.951 | 5.922 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | GLU | -1 | -0.850 | -0.935 | 7.483 | -0.622 | -0.622 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | LEU | 0 | -0.008 | -0.011 | 2.381 | -0.622 | 0.056 | 0.857 | -0.293 | -1.241 | 0.001 |
106 | A | 106 | TYR | 0 | -0.032 | -0.003 | 3.412 | -0.553 | 0.263 | 0.036 | -0.405 | -0.447 | -0.003 |
107 | A | 107 | GLU | -1 | -0.908 | -0.977 | 5.052 | 0.492 | 0.540 | -0.001 | 0.000 | -0.045 | 0.000 |
108 | A | 108 | LYS | 1 | 0.901 | 0.970 | 5.311 | 0.485 | 0.485 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | PHE | 0 | 0.014 | -0.004 | 3.088 | -0.466 | 0.502 | 1.420 | -0.520 | -1.868 | -0.001 |
110 | A | 110 | VAL | 0 | -0.039 | -0.033 | 5.113 | -0.005 | 0.029 | -0.001 | -0.005 | -0.029 | 0.000 |
111 | A | 111 | ASP | -1 | -0.900 | -0.948 | 8.476 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | LYS | 1 | 0.833 | 0.898 | 7.975 | -0.466 | -0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | ILE | 0 | 0.000 | -0.012 | 8.755 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | LYS | 1 | 0.918 | 0.970 | 10.647 | -0.531 | -0.531 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | GLU | -1 | -0.925 | -0.955 | 12.717 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | SER | 0 | -0.082 | -0.018 | 14.015 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | GLY | 0 | -0.018 | -0.012 | 15.780 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | LEU | 0 | -0.076 | -0.030 | 15.925 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | LYS | 1 | 0.915 | 0.981 | 17.669 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | VAL | 0 | -0.006 | -0.019 | 12.172 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | GLU | -1 | -0.870 | -0.925 | 15.563 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | THR | 0 | -0.019 | -0.046 | 12.104 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | GLY | 0 | 0.022 | 0.021 | 13.273 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | ILE | 0 | -0.050 | -0.042 | 14.278 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | PHE | 0 | 0.026 | -0.007 | 7.872 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | GLY | 0 | -0.040 | -0.023 | 12.840 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | ALA | 0 | -0.015 | -0.002 | 14.519 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | MET | 0 | -0.022 | -0.022 | 16.511 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | MET | 0 | -0.032 | 0.022 | 13.535 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | ASP | -1 | -0.859 | -0.904 | 19.015 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | VAL | 0 | -0.072 | -0.055 | 15.428 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | PHE | 0 | 0.012 | 0.016 | 18.641 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ILE | 0 | -0.018 | -0.021 | 15.845 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | GLU | -1 | -0.916 | -0.940 | 19.821 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | ASN | 0 | 0.029 | 0.015 | 18.078 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | TRP | 0 | 0.038 | 0.014 | 20.698 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | GLY | 0 | -0.004 | 0.017 | 21.999 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | PRO | 0 | -0.056 | -0.026 | 20.493 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | VAL | 0 | 0.016 | -0.014 | 17.114 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | THR | 0 | -0.014 | -0.014 | 14.011 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | ILE | 0 | -0.004 | 0.010 | 11.834 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | ILE | 0 | -0.002 | 0.001 | 9.228 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | ILE | 0 | -0.011 | -0.007 | 6.508 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | ASP | -1 | -0.677 | -0.831 | 3.868 | 0.454 | 0.902 | 0.010 | -0.209 | -0.249 | 0.000 |
145 | A | 145 | SER | 0 | -0.001 | -0.050 | 1.743 | 0.226 | -10.070 | 19.796 | -5.644 | -3.855 | -0.022 |
146 | A | 146 | ARG | 1 | 0.822 | 0.888 | 2.955 | 1.176 | 2.528 | 0.117 | -0.441 | -1.028 | 0.002 |
147 | A | 147 | GLU | -1 | -0.935 | -0.960 | 5.004 | 0.132 | 0.242 | -0.001 | -0.004 | -0.104 | 0.000 |
148 | A | 148 | ILE | 0 | -0.105 | 0.027 | 5.938 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |