
FMODB ID: LNNK9
Calculation Name: 1XFS-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1XFS
Chain ID: A
UniProt ID: Q82XK1
Base Structure: X-ray
Registration Date: 2023-09-21
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
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 | 154 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1536760.308443 |
---|---|
FMO2-HF: Nuclear repulsion | 1474267.417687 |
FMO2-HF: Total energy | -62492.890756 |
FMO2-MP2: Total energy | -62672.687553 |
3D Structure
Ligand structure

Ligand Interaction

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:6:ILE)
Summations of interaction energy for
fragment #1(A:6:ILE)
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. |
-8.565 | -1.937 | 6.059 | -4.367 | -8.319 | -0.026 |
Interaction energy analysis for fragmet #1(A:6:ILE)
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 | 8 | ALA | 0 | -0.021 | -0.017 | 3.579 | -0.150 | 2.062 | 0.004 | -0.848 | -1.368 | 0.002 |
4 | A | 9 | GLU | -1 | -0.846 | -0.934 | 4.453 | -0.611 | -0.438 | -0.001 | -0.010 | -0.161 | 0.000 |
5 | A | 10 | LEU | 0 | -0.055 | -0.004 | 6.040 | 0.698 | 0.698 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 11 | ASP | -1 | -0.787 | -0.904 | 2.573 | -8.389 | -5.277 | 2.741 | -2.645 | -3.208 | -0.030 |
7 | A | 12 | LEU | 0 | -0.039 | 0.002 | 4.110 | -0.225 | -0.037 | 0.002 | -0.039 | -0.150 | 0.000 |
8 | A | 13 | MET | 0 | -0.019 | -0.018 | 2.626 | -0.790 | 0.482 | 0.934 | -0.374 | -1.833 | 0.001 |
9 | A | 14 | LEU | 0 | -0.015 | 0.004 | 4.601 | -0.212 | -0.179 | -0.001 | -0.010 | -0.022 | 0.000 |
10 | A | 15 | LYS | 1 | 0.893 | 0.941 | 8.255 | -0.551 | -0.551 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 16 | ARG | 1 | 0.869 | 0.919 | 10.113 | -0.374 | -0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 17 | GLU | -1 | -0.795 | -0.872 | 13.820 | 0.635 | 0.635 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 18 | LEU | 0 | 0.037 | 0.033 | 16.280 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 19 | ALA | 0 | -0.027 | -0.005 | 19.406 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 20 | VAL | 0 | -0.011 | -0.025 | 21.883 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 21 | PRO | 0 | -0.007 | 0.016 | 21.723 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 22 | VAL | 0 | 0.074 | 0.023 | 18.313 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 23 | ASN | 0 | 0.066 | 0.037 | 20.913 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 24 | LEU | 0 | -0.047 | -0.026 | 23.586 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 25 | VAL | 0 | 0.025 | 0.003 | 17.374 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 26 | TRP | 0 | -0.011 | 0.005 | 16.051 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 27 | ARG | 1 | 0.852 | 0.899 | 20.250 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 28 | GLY | 0 | -0.003 | -0.001 | 21.818 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 29 | LEU | 0 | -0.035 | -0.025 | 15.399 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 30 | THR | 0 | 0.016 | -0.004 | 19.212 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 31 | GLU | -1 | -0.783 | -0.840 | 21.594 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 32 | PRO | 0 | 0.033 | 0.011 | 25.007 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 33 | GLU | -1 | -0.844 | -0.914 | 26.201 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 34 | LEU | 0 | -0.008 | -0.011 | 24.834 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 35 | LEU | 0 | 0.041 | 0.017 | 19.781 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 36 | LYS | 1 | 0.782 | 0.876 | 23.231 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 37 | LYS | 1 | 0.823 | 0.918 | 25.396 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 38 | TRP | 0 | -0.073 | -0.036 | 16.593 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 39 | PHE | 0 | 0.006 | -0.001 | 16.274 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 40 | VAL | 0 | 0.030 | 0.035 | 18.720 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 41 | PRO | 0 | -0.005 | 0.016 | 18.912 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 42 | LYS | 1 | 0.948 | 0.976 | 21.433 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 43 | PRO | 0 | -0.027 | -0.030 | 24.418 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 44 | TRP | 0 | 0.012 | 0.025 | 23.321 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 45 | SER | 0 | 0.000 | -0.010 | 25.719 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 46 | ILE | 0 | -0.008 | -0.001 | 22.310 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 47 | SER | 0 | -0.047 | -0.022 | 26.676 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 48 | ASP | -1 | -0.865 | -0.941 | 28.064 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 49 | CYS | 0 | -0.045 | -0.012 | 24.029 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 50 | ARG | 1 | 0.903 | 0.957 | 26.058 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 51 | VAL | 0 | 0.041 | 0.013 | 22.704 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 52 | ASP | -1 | -0.870 | -0.902 | 24.631 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 53 | LEU | 0 | 0.024 | -0.005 | 20.281 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 54 | ARG | 1 | 0.845 | 0.921 | 22.868 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 55 | PRO | 0 | 0.016 | 0.013 | 20.286 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 56 | GLY | 0 | 0.004 | -0.010 | 20.800 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 57 | GLY | 0 | -0.024 | -0.011 | 22.510 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 58 | GLU | -1 | -0.880 | -0.943 | 22.079 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 59 | PHE | 0 | 0.001 | 0.007 | 17.408 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 60 | TYR | 0 | -0.030 | -0.024 | 21.903 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 61 | THR | 0 | 0.024 | -0.002 | 21.854 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 62 | VAL | 0 | -0.019 | 0.013 | 24.385 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 63 | MET | 0 | 0.010 | 0.016 | 20.334 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 64 | GLN | 0 | 0.013 | 0.011 | 25.139 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 65 | ASP | -1 | -0.716 | -0.840 | 26.193 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 66 | PRO | 0 | -0.031 | -0.038 | 26.823 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 67 | GLU | -1 | -0.970 | -0.975 | 29.395 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 68 | GLY | 0 | -0.053 | -0.013 | 30.950 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 69 | ASN | 0 | -0.092 | -0.051 | 29.123 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 70 | LYS | 1 | 0.855 | 0.898 | 28.796 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 71 | PHE | 0 | -0.010 | -0.007 | 24.627 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 72 | PRO | 0 | -0.023 | -0.003 | 25.095 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 73 | ASN | 0 | 0.033 | 0.008 | 20.843 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 74 | SER | 0 | -0.017 | -0.014 | 22.268 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 75 | GLY | 0 | 0.052 | 0.031 | 19.071 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 76 | CYS | 0 | -0.093 | -0.028 | 18.383 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 77 | PHE | 0 | 0.036 | 0.011 | 17.466 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 78 | LEU | 0 | -0.039 | -0.031 | 13.452 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 79 | GLU | -1 | -0.814 | -0.876 | 14.066 | 0.749 | 0.749 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 80 | VAL | 0 | 0.000 | -0.003 | 16.326 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 81 | THR | 0 | -0.048 | -0.034 | 16.384 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 82 | ASP | -1 | -0.829 | -0.937 | 17.801 | 0.340 | 0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 83 | GLU | -1 | -0.919 | -0.981 | 19.023 | 0.337 | 0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 84 | LYS | 1 | 0.789 | 0.902 | 12.239 | -1.013 | -1.013 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 85 | ARG | 1 | 0.772 | 0.847 | 10.711 | -1.006 | -1.006 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 86 | LEU | 0 | 0.007 | 0.026 | 12.950 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 87 | ILE | 0 | 0.006 | 0.009 | 10.922 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 88 | TRP | 0 | 0.042 | 0.023 | 13.007 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 89 | THR | 0 | -0.009 | -0.018 | 13.073 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 90 | SER | 0 | 0.045 | 0.021 | 14.756 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 91 | ALA | 0 | 0.002 | 0.005 | 15.320 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 92 | LEU | 0 | -0.041 | -0.021 | 17.242 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 93 | VAL | 0 | 0.023 | 0.008 | 19.713 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 94 | LYS | 1 | 0.878 | 0.920 | 22.521 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 95 | ASN | 0 | -0.058 | -0.046 | 24.863 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 96 | TYR | 0 | 0.056 | 0.030 | 19.763 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 97 | ARG | 1 | 0.930 | 0.995 | 22.544 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 98 | PRO | 0 | 0.033 | 0.007 | 21.633 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 99 | ALA | 0 | 0.013 | 0.014 | 20.719 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 100 | VAL | 0 | -0.029 | -0.017 | 22.588 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 101 | PRO | 0 | 0.007 | 0.014 | 23.059 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 113 | VAL | 0 | -0.039 | -0.027 | 14.558 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 114 | MET | 0 | 0.006 | 0.009 | 10.684 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 115 | THR | 0 | 0.011 | 0.017 | 9.577 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 116 | ALA | 0 | -0.010 | 0.019 | 8.715 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 117 | VAL | 0 | 0.026 | 0.006 | 6.791 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 118 | ILE | 0 | -0.033 | -0.017 | 8.038 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 119 | GLU | -1 | -0.763 | -0.858 | 8.210 | 1.467 | 1.467 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 120 | LEU | 0 | -0.042 | -0.020 | 10.879 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 121 | GLN | 0 | 0.024 | -0.001 | 13.862 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 122 | PRO | 0 | 0.021 | 0.030 | 15.701 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 123 | THR | 0 | -0.007 | -0.018 | 17.768 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 124 | SER | 0 | -0.005 | -0.011 | 20.397 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 125 | SER | 0 | -0.020 | -0.013 | 22.674 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 126 | GLY | 0 | 0.000 | -0.003 | 21.703 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 127 | THR | 0 | -0.024 | -0.008 | 16.335 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 128 | ARG | 1 | 0.790 | 0.880 | 12.385 | -0.665 | -0.665 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 129 | TYR | 0 | 0.035 | 0.002 | 11.755 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 130 | THR | 0 | 0.014 | -0.004 | 6.269 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 131 | ALA | 0 | 0.007 | 0.015 | 8.130 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 132 | CYS | 0 | -0.013 | -0.006 | 2.737 | -0.093 | -0.705 | 2.379 | -0.410 | -1.357 | 0.001 |
117 | A | 133 | ALA | 0 | 0.021 | 0.023 | 5.378 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 134 | MET | 0 | 0.003 | -0.006 | 3.809 | -0.088 | 0.162 | 0.001 | -0.031 | -0.220 | 0.000 |
119 | A | 135 | HIS | 0 | -0.006 | -0.010 | 6.663 | 0.432 | 0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 136 | ASN | 0 | -0.004 | -0.010 | 9.249 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 137 | THR | 0 | 0.012 | -0.005 | 11.989 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 138 | PRO | 0 | 0.085 | 0.038 | 10.975 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 139 | GLY | 0 | -0.012 | 0.004 | 12.018 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 140 | GLN | 0 | 0.009 | 0.007 | 13.217 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 141 | ARG | 1 | 0.776 | 0.890 | 7.131 | 1.261 | 1.261 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 142 | LYS | 1 | 0.863 | 0.920 | 10.509 | 0.516 | 0.516 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 143 | LEU | 0 | 0.023 | 0.009 | 13.024 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 144 | HIS | 0 | -0.027 | -0.041 | 10.460 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 145 | GLU | -1 | -0.809 | -0.891 | 10.668 | -0.575 | -0.575 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 146 | GLU | -1 | -0.955 | -0.982 | 12.898 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 147 | MET | 0 | -0.051 | -0.012 | 15.546 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 148 | GLY | 0 | 0.030 | 0.023 | 15.969 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 149 | PHE | 0 | -0.017 | -0.003 | 7.590 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 150 | HIS | 0 | -0.004 | -0.007 | 10.417 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 151 | GLU | -1 | -0.901 | -0.948 | 12.323 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 152 | GLY | 0 | 0.044 | 0.028 | 15.786 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 153 | TRP | 0 | 0.032 | -0.006 | 10.643 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 154 | GLY | 0 | 0.018 | 0.016 | 13.984 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 155 | THR | 0 | -0.037 | -0.030 | 15.053 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 156 | THR | 0 | -0.055 | -0.024 | 15.786 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 157 | ILE | 0 | 0.009 | -0.002 | 13.785 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 158 | THR | 0 | -0.013 | -0.007 | 17.193 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 159 | GLN | 0 | -0.027 | -0.014 | 20.204 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 160 | LEU | 0 | 0.024 | 0.023 | 17.613 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 161 | GLU | -1 | -0.835 | -0.919 | 20.447 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 162 | GLU | -1 | -0.958 | -0.980 | 22.159 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 163 | LEU | 0 | 0.006 | 0.006 | 24.394 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 164 | LEU | 0 | -0.001 | -0.010 | 21.816 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 165 | LYS | 1 | 0.848 | 0.921 | 23.964 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 166 | GLN | 0 | -0.044 | -0.020 | 27.864 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 167 | GLU | -1 | -0.875 | -0.924 | 28.905 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 168 | LYS | 1 | 0.915 | 0.974 | 28.638 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 169 | ALA | 0 | -0.078 | -0.039 | 30.185 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 170 | TYR | 0 | -0.011 | -0.002 | 31.987 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |