![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 3JL4L
Calculation Name: 1ELK-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1ELK
Chain ID: A
UniProt ID: O60784
Base Structure: X-ray
Registration Date: 2023-09-23
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 | 153 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1500658.278796 |
---|---|
FMO2-HF: Nuclear repulsion | 1440259.238503 |
FMO2-HF: Total energy | -60399.040292 |
FMO2-MP2: Total energy | -60574.480906 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F036798/ligand_interaction/ligand_F036798.png)
Ligand Interaction
![ligand interaction](./Kdata/F036798/ligand_interaction/ligand_interaction_F036798.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:SER)
Summations of interaction energy for
fragment #1(A:1:SER)
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. |
-5.021 | 0.27 | 0.397 | -2.798 | -2.89 | 0.016 |
Interaction energy analysis for fragmet #1(A:1:SER)
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 | PHE | 0 | -0.032 | 0.003 | 2.788 | -4.711 | 0.317 | 0.397 | -2.755 | -2.670 | 0.016 |
4 | A | 4 | LEU | 0 | -0.018 | -0.021 | 4.378 | -0.732 | -0.469 | 0.000 | -0.043 | -0.220 | 0.000 |
5 | A | 5 | LEU | 0 | 0.006 | -0.008 | 7.048 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | GLY | 0 | 0.011 | 0.022 | 9.840 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ASN | 0 | 0.047 | -0.003 | 12.064 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | PRO | 0 | 0.039 | 0.021 | 13.287 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | PHE | 0 | 0.030 | 0.012 | 15.359 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | SER | 0 | 0.019 | 0.021 | 17.278 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | SER | 0 | 0.002 | 0.025 | 15.837 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | PRO | 0 | 0.049 | 0.015 | 17.818 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | VAL | 0 | 0.068 | 0.048 | 18.330 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLY | 0 | 0.020 | 0.006 | 19.083 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLN | 0 | -0.067 | -0.034 | 19.962 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ARG | 1 | 0.813 | 0.896 | 22.970 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | ILE | 0 | 0.023 | 0.016 | 20.024 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | GLU | -1 | -0.873 | -0.912 | 22.569 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | LYS | 1 | 0.830 | 0.899 | 24.000 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | ALA | 0 | 0.033 | 0.013 | 26.704 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | THR | 0 | -0.044 | -0.038 | 24.587 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | ASP | -1 | -0.775 | -0.866 | 27.407 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLY | 0 | 0.005 | -0.001 | 28.985 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | SER | 0 | -0.104 | -0.064 | 31.457 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | LEU | 0 | -0.030 | 0.003 | 31.105 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | GLN | 0 | -0.028 | -0.017 | 34.448 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | SER | 0 | -0.015 | -0.015 | 35.486 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | GLU | -1 | -0.837 | -0.908 | 31.484 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | ASP | -1 | -0.838 | -0.904 | 31.547 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | TRP | 0 | 0.028 | -0.014 | 31.795 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | ALA | 0 | -0.009 | 0.017 | 33.180 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | LEU | 0 | 0.006 | -0.006 | 28.537 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ASN | 0 | -0.040 | -0.032 | 28.099 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | MET | 0 | 0.001 | 0.015 | 28.006 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | GLU | -1 | -0.734 | -0.841 | 27.628 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | ILE | 0 | -0.064 | -0.040 | 22.719 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | CYS | 0 | -0.029 | -0.020 | 23.663 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | ASP | -1 | -0.858 | -0.925 | 25.090 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | ILE | 0 | 0.006 | -0.008 | 21.273 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ILE | 0 | -0.071 | -0.024 | 19.864 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | ASN | 0 | -0.020 | -0.027 | 21.298 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | GLU | -1 | -0.957 | -0.966 | 23.829 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | THR | 0 | -0.076 | -0.044 | 20.093 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | GLU | -1 | -0.839 | -0.914 | 15.610 | -0.471 | -0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | GLU | -1 | -0.940 | -0.979 | 14.609 | -0.538 | -0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | GLY | 0 | 0.061 | 0.033 | 15.350 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | PRO | 0 | 0.000 | 0.001 | 16.171 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | LYS | 1 | 0.878 | 0.932 | 10.593 | 0.995 | 0.995 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | ASP | -1 | -0.864 | -0.951 | 12.979 | -0.952 | -0.952 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | ALA | 0 | 0.010 | 0.007 | 14.592 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | LEU | 0 | 0.011 | 0.016 | 14.119 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | ARG | 1 | 0.850 | 0.926 | 9.870 | 1.039 | 1.039 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ALA | 0 | -0.022 | -0.011 | 14.035 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | VAL | 0 | 0.047 | 0.014 | 17.612 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | LYS | 1 | 0.844 | 0.922 | 11.179 | 0.848 | 0.848 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | LYS | 1 | 0.841 | 0.931 | 16.204 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | ARG | 1 | 0.757 | 0.869 | 17.482 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | ILE | 0 | 0.006 | 0.010 | 20.200 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | VAL | 0 | -0.014 | -0.010 | 15.834 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | GLY | 0 | -0.027 | -0.009 | 19.037 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | ASN | 0 | -0.061 | -0.036 | 21.200 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | LYS | 1 | 0.869 | 0.923 | 23.989 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ASN | 0 | -0.010 | 0.004 | 27.639 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | PHE | 0 | 0.016 | -0.026 | 26.848 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | HIS | 0 | -0.006 | 0.010 | 29.723 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | GLU | -1 | -0.733 | -0.847 | 26.635 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | VAL | 0 | -0.033 | -0.013 | 24.845 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | MET | 0 | 0.004 | 0.010 | 26.545 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | LEU | 0 | 0.020 | 0.033 | 28.585 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ALA | 0 | 0.007 | -0.009 | 23.325 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | LEU | 0 | -0.026 | -0.016 | 23.745 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | THR | 0 | -0.003 | -0.022 | 25.970 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | VAL | 0 | 0.018 | 0.037 | 23.786 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | LEU | 0 | -0.008 | 0.007 | 20.627 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | GLU | -1 | -0.813 | -0.878 | 23.979 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | THR | 0 | -0.044 | -0.036 | 27.101 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | CYS | 0 | -0.003 | -0.021 | 22.745 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | VAL | 0 | -0.034 | -0.023 | 23.243 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | LYS | 1 | 0.838 | 0.898 | 25.233 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | ASN | 0 | -0.046 | -0.016 | 27.495 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | CYS | 0 | -0.029 | 0.029 | 23.282 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | GLY | 0 | 0.045 | 0.024 | 24.531 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | HIS | 0 | -0.007 | -0.038 | 21.861 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ARG | 1 | 0.795 | 0.876 | 18.545 | 0.372 | 0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | PHE | 0 | 0.029 | 0.013 | 17.713 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | HIS | 0 | -0.010 | -0.007 | 18.689 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | VAL | 0 | 0.041 | 0.005 | 16.274 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | LEU | 0 | -0.031 | 0.001 | 12.548 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | VAL | 0 | -0.027 | 0.003 | 15.495 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | ALA | 0 | 0.019 | 0.011 | 18.053 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | SER | 0 | -0.042 | -0.030 | 13.831 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | GLN | 0 | 0.038 | 0.000 | 13.912 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | ASP | -1 | -0.829 | -0.916 | 11.359 | -0.783 | -0.783 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | PHE | 0 | 0.014 | 0.043 | 13.341 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | VAL | 0 | 0.067 | 0.027 | 15.130 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | GLU | -1 | -0.825 | -0.907 | 15.877 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | SER | 0 | -0.102 | -0.080 | 14.138 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | VAL | 0 | 0.011 | 0.010 | 16.052 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | LEU | 0 | -0.012 | 0.020 | 18.611 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | VAL | 0 | 0.058 | 0.024 | 20.513 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | ARG | 1 | 0.838 | 0.891 | 13.570 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | THR | 0 | -0.063 | -0.032 | 20.976 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | ILE | 0 | 0.026 | 0.013 | 23.166 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | LEU | 0 | -0.011 | 0.015 | 21.722 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | PRO | 0 | 0.050 | 0.011 | 25.593 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | LYS | 1 | 0.920 | 0.964 | 22.095 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | ASN | 0 | -0.030 | -0.021 | 23.943 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | ASN | 0 | -0.055 | -0.026 | 25.818 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | PRO | 0 | 0.051 | 0.039 | 27.716 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | PRO | 0 | 0.004 | 0.010 | 29.883 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | THR | 0 | 0.037 | -0.004 | 32.349 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | ILE | 0 | 0.041 | 0.028 | 33.195 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | VAL | 0 | 0.029 | 0.004 | 27.572 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | HIS | 0 | 0.005 | 0.007 | 29.050 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | ASP | -1 | -0.833 | -0.929 | 30.165 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | LYS | 1 | 0.806 | 0.903 | 28.491 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | VAL | 0 | 0.011 | -0.003 | 25.097 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | LEU | 0 | -0.027 | -0.006 | 27.208 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ASN | 0 | -0.010 | -0.029 | 29.647 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | LEU | 0 | -0.029 | 0.017 | 25.167 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | ILE | 0 | 0.009 | 0.000 | 23.740 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | GLN | 0 | 0.041 | 0.034 | 26.023 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | SER | 0 | -0.034 | -0.039 | 29.368 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | TRP | 0 | 0.006 | -0.008 | 20.638 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | ALA | 0 | -0.023 | -0.002 | 26.094 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | ASP | -1 | -0.816 | -0.910 | 26.971 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | ALA | 0 | -0.055 | -0.022 | 28.711 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | PHE | 0 | 0.003 | -0.012 | 23.087 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ARG | 1 | 0.760 | 0.866 | 26.554 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | SER | 0 | -0.020 | -0.005 | 28.662 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | SER | 0 | -0.002 | -0.001 | 24.854 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | PRO | 0 | 0.014 | -0.003 | 24.029 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ASP | -1 | -0.844 | -0.905 | 19.613 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | LEU | 0 | -0.018 | 0.001 | 19.426 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | THR | 0 | -0.008 | -0.016 | 21.235 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | GLY | 0 | -0.004 | 0.023 | 18.601 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | VAL | 0 | 0.028 | 0.009 | 19.533 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | VAL | 0 | -0.003 | 0.009 | 21.883 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | THR | 0 | -0.039 | -0.032 | 21.690 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | ILE | 0 | -0.020 | -0.007 | 18.535 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | TYR | 0 | 0.001 | -0.019 | 23.133 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | GLU | -1 | -0.811 | -0.876 | 26.557 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | ASP | -1 | -0.888 | -0.921 | 24.853 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | LEU | 0 | 0.027 | 0.004 | 24.406 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | ARG | 1 | 0.891 | 0.936 | 27.727 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | ARG | 1 | 0.893 | 0.943 | 27.898 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | LYS | 1 | 0.741 | 0.854 | 25.871 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | GLY | 0 | 0.007 | 0.015 | 30.624 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | LEU | 0 | -0.081 | -0.029 | 28.311 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | GLU | -1 | -0.877 | -0.951 | 32.006 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | PHE | 0 | -0.029 | -0.024 | 28.302 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | PRO | 0 | 0.020 | 0.035 | 33.483 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | MET | 0 | -0.030 | -0.012 | 35.959 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |