![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 4365N
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 | 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 | 148 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1442814.127207 |
---|---|
FMO2-HF: Nuclear repulsion | 1384086.770203 |
FMO2-HF: Total energy | -58727.357004 |
FMO2-MP2: Total energy | -58901.195592 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F019042/ligand_interaction/ligand_F019042.png)
Ligand Interaction
![ligand interaction](./Kdata/F019042/ligand_interaction/ligand_interaction_F019042.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. |
-33.689 | -26.583 | 46.836 | -20.692 | -33.249 | -0.099 |
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 | 0.028 | 0.002 | 3.859 | -1.282 | 0.397 | -0.016 | -0.794 | -0.869 | 0.003 |
4 | A | 4 | VAL | 0 | -0.046 | -0.021 | 5.778 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | ILE | 0 | 0.002 | 0.004 | 9.103 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | GLN | 0 | -0.009 | -0.004 | 11.447 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ARG | 1 | 0.815 | 0.888 | 15.184 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | VAL | 0 | -0.059 | -0.022 | 17.714 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | LYS | 1 | 0.914 | 0.940 | 20.014 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | LYS | 1 | 0.934 | 0.982 | 22.406 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | SER | 0 | -0.051 | -0.037 | 17.860 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | TRP | 0 | -0.009 | -0.018 | 19.615 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | VAL | 0 | 0.019 | 0.019 | 15.702 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLU | -1 | -0.860 | -0.934 | 19.138 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | VAL | 0 | 0.016 | 0.004 | 20.066 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ASP | -1 | -0.867 | -0.921 | 22.871 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | GLY | 0 | 0.025 | 0.031 | 25.890 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | LYS | 1 | 0.797 | 0.889 | 24.635 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | VAL | 0 | -0.006 | -0.019 | 22.533 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | VAL | 0 | -0.056 | -0.036 | 18.744 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | GLY | 0 | 0.043 | 0.036 | 18.605 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | SER | 0 | -0.042 | -0.050 | 19.687 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | ILE | 0 | -0.068 | -0.007 | 16.849 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | ASN | 0 | -0.063 | -0.050 | 20.792 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | GLU | -1 | -0.905 | -0.958 | 21.452 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | GLY | 0 | 0.030 | 0.009 | 18.583 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | LEU | 0 | -0.036 | -0.010 | 12.949 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ASN | 0 | 0.005 | 0.002 | 13.428 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | VAL | 0 | 0.004 | -0.013 | 7.545 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | PHE | 0 | 0.050 | 0.028 | 8.994 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | LEU | 0 | 0.016 | 0.003 | 2.487 | -1.789 | -0.955 | 1.415 | -0.419 | -1.830 | 0.001 |
32 | A | 32 | GLY | 0 | 0.006 | 0.002 | 4.256 | 0.042 | 0.239 | -0.001 | -0.032 | -0.164 | 0.000 |
33 | A | 33 | VAL | 0 | -0.013 | 0.002 | 2.283 | -3.737 | -0.722 | 2.155 | -1.941 | -3.230 | -0.009 |
34 | A | 34 | ARG | 1 | 0.812 | 0.890 | 2.888 | -1.156 | 0.045 | 0.207 | -0.174 | -1.234 | 0.000 |
35 | A | 35 | LYS | 1 | 0.804 | 0.875 | 4.462 | -1.080 | -0.989 | -0.001 | -0.005 | -0.085 | 0.000 |
36 | A | 36 | GLY | 0 | -0.009 | 0.007 | 6.382 | 0.406 | 0.406 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | ASP | -1 | -0.707 | -0.824 | 1.735 | -16.854 | -23.183 | 22.683 | -8.158 | -8.196 | -0.080 |
38 | A | 38 | THR | 0 | -0.058 | -0.059 | 3.693 | 1.256 | 1.611 | 0.002 | -0.109 | -0.249 | 0.000 |
39 | A | 39 | GLU | -1 | -0.763 | -0.878 | 3.685 | -1.806 | -1.452 | 0.010 | -0.120 | -0.244 | -0.001 |
40 | A | 40 | GLU | -1 | -0.857 | -0.917 | 6.209 | -0.445 | -0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | ASP | -1 | -0.808 | -0.861 | 2.655 | -4.834 | -3.628 | 0.553 | -0.478 | -1.282 | 0.001 |
42 | A | 42 | ILE | 0 | 0.042 | 0.030 | 2.402 | 0.106 | 1.222 | 2.454 | -0.816 | -2.753 | -0.003 |
43 | A | 43 | GLU | -1 | -0.825 | -0.904 | 4.439 | 0.331 | 0.337 | 0.008 | 0.157 | -0.171 | 0.000 |
44 | A | 44 | LYS | 1 | 0.744 | 0.853 | 5.609 | 1.536 | 1.536 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | LEU | 0 | -0.015 | -0.003 | 2.567 | -1.464 | -0.373 | 1.295 | -0.483 | -1.904 | -0.002 |
46 | A | 46 | VAL | 0 | 0.035 | 0.011 | 5.696 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | ASN | 0 | 0.029 | 0.018 | 8.063 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | LYS | 1 | 0.918 | 0.966 | 9.107 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | ILE | 0 | -0.009 | -0.014 | 7.606 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | LEU | 0 | 0.005 | 0.003 | 10.959 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | ASN | 0 | -0.024 | -0.019 | 13.802 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | LEU | 0 | -0.025 | -0.016 | 12.004 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ARG | 1 | 0.805 | 0.900 | 15.670 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | ILE | 0 | 0.009 | 0.006 | 15.471 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | PHE | 0 | 0.017 | 0.011 | 17.470 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | GLU | -1 | -0.831 | -0.892 | 22.016 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | ASP | -1 | -0.730 | -0.847 | 25.770 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | GLU | -1 | -0.894 | -0.941 | 29.408 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ARG | 1 | 0.809 | 0.901 | 31.622 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | GLY | 0 | 0.017 | 0.005 | 29.583 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LYS | 1 | 0.846 | 0.896 | 25.347 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | PHE | 0 | -0.040 | -0.022 | 20.019 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | GLN | 0 | 0.017 | 0.032 | 23.111 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | TYR | 0 | -0.067 | -0.040 | 22.740 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | SER | 0 | -0.025 | -0.037 | 17.409 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | VAL | 0 | 0.029 | 0.005 | 14.910 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | LEU | 0 | 0.068 | 0.035 | 16.538 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | ASP | -1 | -0.825 | -0.861 | 19.397 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | ILE | 0 | -0.009 | 0.006 | 20.604 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | LYS | 1 | 0.793 | 0.891 | 21.343 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLY | 0 | 0.031 | 0.031 | 20.379 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | GLU | -1 | -0.764 | -0.879 | 18.670 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | ILE | 0 | -0.006 | -0.012 | 11.988 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | LEU | 0 | -0.006 | 0.009 | 13.988 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | VAL | 0 | 0.006 | 0.016 | 8.000 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | VAL | 0 | 0.035 | 0.006 | 9.753 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | SER | 0 | -0.013 | 0.003 | 8.490 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | GLN | 0 | 0.010 | 0.016 | 7.971 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | PHE | 0 | 0.062 | 0.018 | 7.732 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | THR | 0 | -0.059 | -0.045 | 8.653 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | LEU | 0 | 0.022 | 0.025 | 6.365 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | TYR | 0 | -0.086 | -0.051 | 2.454 | 0.633 | 1.689 | 1.099 | -0.746 | -1.409 | 0.003 |
83 | A | 83 | ALA | 0 | -0.019 | -0.006 | 8.041 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ASN | 0 | -0.060 | -0.050 | 11.882 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | VAL | 0 | 0.064 | 0.001 | 14.355 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | LYS | 1 | 0.926 | 0.967 | 15.180 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | LYS | 1 | 0.842 | 0.921 | 17.082 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | GLY | 0 | 0.005 | 0.008 | 21.509 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | ARG | 1 | 0.962 | 0.977 | 21.611 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | ARG | 1 | 0.937 | 0.985 | 18.110 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | PRO | 0 | 0.030 | 0.023 | 15.813 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | SER | 0 | -0.059 | -0.039 | 16.117 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | PHE | 0 | 0.066 | 0.013 | 11.519 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | GLU | -1 | -0.729 | -0.826 | 11.644 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | GLU | -1 | -0.799 | -0.881 | 7.628 | 1.100 | 1.100 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | ALA | 0 | 0.030 | 0.031 | 7.034 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | GLU | -1 | -0.818 | -0.911 | 5.991 | -1.239 | -1.239 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | GLU | -1 | -0.834 | -0.904 | 8.317 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | PRO | 0 | 0.021 | -0.002 | 9.641 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | LYS | 1 | 0.880 | 0.929 | 10.733 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | ARG | 1 | 0.862 | 0.918 | 6.535 | 1.790 | 1.790 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | ALA | 0 | -0.019 | -0.013 | 5.823 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | LYS | 1 | 0.811 | 0.894 | 6.448 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | GLU | -1 | -0.807 | -0.902 | 7.194 | -1.044 | -1.044 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | LEU | 0 | 0.020 | -0.007 | 2.599 | -0.949 | -0.136 | 0.912 | -0.267 | -1.457 | 0.001 |
106 | A | 106 | TYR | 0 | -0.018 | -0.004 | 3.897 | 0.524 | 0.921 | 0.003 | -0.098 | -0.302 | 0.000 |
107 | A | 107 | GLU | -1 | -0.820 | -0.904 | 6.032 | 0.354 | 0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | LYS | 1 | 0.852 | 0.917 | 5.389 | 0.786 | 0.786 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | PHE | 0 | 0.006 | -0.005 | 3.143 | -1.116 | -0.110 | 0.982 | -0.467 | -1.520 | -0.001 |
110 | A | 110 | VAL | 0 | -0.027 | -0.026 | 5.534 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | ASP | -1 | -0.906 | -0.960 | 9.148 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | LYS | 1 | 0.752 | 0.863 | 7.732 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | ILE | 0 | -0.004 | -0.006 | 8.775 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | LYS | 1 | 0.871 | 0.948 | 10.551 | -0.503 | -0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | GLU | -1 | -0.855 | -0.902 | 12.843 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | SER | 0 | -0.072 | -0.044 | 14.298 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | GLY | 0 | -0.020 | -0.004 | 15.982 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | LEU | 0 | -0.051 | -0.012 | 15.912 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | LYS | 1 | 0.821 | 0.912 | 17.360 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | VAL | 0 | -0.008 | -0.007 | 12.075 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | GLU | -1 | -0.808 | -0.904 | 15.360 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | THR | 0 | -0.030 | -0.026 | 12.040 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | GLY | 0 | 0.022 | 0.011 | 13.441 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | ILE | 0 | 0.016 | 0.001 | 14.248 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | PHE | 0 | 0.021 | -0.005 | 8.341 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | GLY | 0 | -0.034 | -0.015 | 13.772 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | ALA | 0 | -0.023 | -0.006 | 15.470 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | MET | 0 | -0.026 | -0.020 | 16.737 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | MET | 0 | -0.025 | -0.001 | 13.473 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | ASP | -1 | -0.900 | -0.918 | 19.077 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | VAL | 0 | -0.030 | -0.037 | 15.384 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | PHE | 0 | 0.025 | 0.033 | 18.750 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ILE | 0 | -0.021 | -0.008 | 15.709 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | GLU | -1 | -0.861 | -0.908 | 19.795 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | ASN | 0 | -0.010 | -0.029 | 18.223 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | TRP | 0 | 0.008 | 0.003 | 20.917 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | GLY | 0 | 0.003 | 0.010 | 22.610 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | PRO | 0 | -0.011 | -0.010 | 20.814 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | VAL | 0 | -0.021 | -0.015 | 18.081 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | THR | 0 | -0.003 | -0.005 | 14.434 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | ILE | 0 | -0.012 | 0.004 | 12.130 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | ILE | 0 | 0.001 | -0.002 | 9.571 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | ILE | 0 | -0.012 | 0.000 | 6.546 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | ASP | -1 | -0.670 | -0.820 | 4.011 | 3.482 | 3.826 | 0.012 | -0.138 | -0.218 | 0.000 |
145 | A | 145 | SER | 0 | -0.057 | -0.047 | 1.868 | -3.007 | -7.421 | 12.207 | -3.851 | -3.941 | -0.022 |
146 | A | 146 | ARG | 1 | 0.788 | 0.863 | 2.454 | -2.795 | 0.208 | 0.858 | -1.751 | -2.110 | 0.010 |
147 | A | 147 | GLU | -1 | -0.933 | -0.950 | 5.201 | 0.292 | 0.377 | -0.001 | -0.002 | -0.081 | 0.000 |
148 | A | 148 | ILE | 0 | -0.082 | -0.022 | 6.128 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |