![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: GY5Z1
Calculation Name: 2NX4-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2NX4
Chain ID: A
UniProt ID: Q0SCU8
Base Structure: X-ray
Registration Date: 2023-09-27
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 | 194 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2098703.946094 |
---|---|
FMO2-HF: Nuclear repulsion | 2020509.230938 |
FMO2-HF: Total energy | -78194.715156 |
FMO2-MP2: Total energy | -78416.469598 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F040509/ligand_interaction/ligand_F040509.png)
Ligand Interaction
![ligand interaction](./Kdata/F040509/ligand_interaction/ligand_interaction_F040509.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:0:GLY)
Summations of interaction energy for
fragment #1(A:0:GLY)
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. |
-0.0050000000000004 | 1.172 | -0.004 | -0.582 | -0.591 | 0.003 |
Interaction energy analysis for fragmet #1(A:0:GLY)
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 | 2 | PRO | 0 | 0.015 | 0.006 | 3.866 | 0.234 | 1.411 | -0.004 | -0.582 | -0.591 | 0.003 |
4 | A | 3 | LYS | 1 | 0.965 | 0.979 | 6.311 | 1.135 | 1.135 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 4 | LEU | 0 | 0.023 | 0.012 | 8.541 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 5 | VAL | 0 | 0.034 | 0.027 | 8.218 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 6 | ASP | -1 | -0.737 | -0.851 | 8.166 | -0.408 | -0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 7 | HIS | 0 | -0.072 | -0.065 | 9.859 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 8 | ASP | -1 | -0.809 | -0.908 | 13.134 | -0.546 | -0.546 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 9 | GLU | -1 | -0.935 | -0.969 | 9.977 | -1.019 | -1.019 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 10 | ARG | 1 | 0.839 | 0.922 | 11.666 | 0.464 | 0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 11 | ARG | 1 | 0.777 | 0.867 | 15.237 | 0.493 | 0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 12 | ARG | 1 | 0.819 | 0.860 | 16.475 | 0.495 | 0.495 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 13 | SER | 0 | -0.040 | -0.031 | 16.336 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 14 | ILE | 0 | -0.044 | -0.024 | 18.677 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 15 | THR | 0 | -0.036 | -0.003 | 21.201 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 16 | ALA | 0 | 0.039 | 0.019 | 21.983 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 17 | ALA | 0 | -0.074 | -0.018 | 23.677 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 18 | ALA | 0 | 0.011 | -0.001 | 25.349 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 19 | TRP | 0 | -0.011 | -0.005 | 26.691 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 20 | ARG | 1 | 0.861 | 0.901 | 27.919 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 21 | LEU | 0 | -0.008 | 0.012 | 31.087 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 22 | ILE | 0 | -0.033 | -0.032 | 28.803 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 23 | ALA | 0 | 0.004 | 0.022 | 32.869 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 24 | ALA | 0 | -0.001 | 0.004 | 34.895 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 25 | ARG | 1 | 0.807 | 0.888 | 35.280 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 26 | GLY | 0 | 0.081 | 0.058 | 36.836 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 27 | ILE | 0 | 0.016 | -0.006 | 31.567 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 28 | GLU | -1 | -0.816 | -0.902 | 34.970 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 29 | ALA | 0 | -0.011 | 0.011 | 37.687 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 30 | ALA | 0 | -0.034 | 0.000 | 32.545 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 31 | ASN | 0 | -0.030 | -0.029 | 32.985 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 32 | MET | 0 | 0.063 | 0.023 | 27.621 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 33 | ARG | 1 | 0.887 | 0.936 | 28.468 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 34 | ASP | -1 | -0.815 | -0.858 | 29.936 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 35 | ILE | 0 | 0.045 | 0.025 | 26.058 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 36 | ALA | 0 | -0.023 | -0.003 | 25.246 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 37 | THR | 0 | -0.037 | -0.042 | 25.770 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 38 | GLU | -1 | -0.881 | -0.953 | 27.807 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 39 | ALA | 0 | 0.014 | 0.013 | 22.704 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 40 | GLY | 0 | -0.018 | 0.008 | 22.714 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 41 | TYR | 0 | -0.031 | -0.017 | 17.087 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 42 | THR | 0 | 0.011 | -0.002 | 22.769 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 43 | ASN | 0 | 0.035 | -0.010 | 23.830 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 44 | GLY | 0 | 0.018 | 0.015 | 23.905 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 45 | ALA | 0 | -0.007 | -0.001 | 19.607 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 46 | LEU | 0 | 0.026 | 0.010 | 19.750 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 47 | SER | 0 | 0.000 | -0.011 | 21.536 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 48 | HIS | 0 | -0.114 | -0.039 | 14.661 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 49 | TYR | 0 | -0.075 | -0.025 | 12.630 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 50 | PHE | 0 | 0.009 | 0.006 | 18.654 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 51 | ALA | 0 | 0.009 | 0.016 | 22.174 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 52 | GLY | 0 | 0.011 | -0.011 | 24.866 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 53 | LYS | 1 | 0.822 | 0.890 | 27.031 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 54 | ASP | -1 | -0.811 | -0.892 | 29.168 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 55 | GLU | -1 | -0.775 | -0.873 | 22.450 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 56 | ILE | 0 | 0.001 | 0.005 | 24.366 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 57 | LEU | 0 | -0.017 | 0.014 | 26.110 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 58 | ARG | 1 | 0.865 | 0.925 | 22.813 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 59 | THR | 0 | -0.004 | -0.019 | 21.681 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 60 | SER | 0 | -0.025 | -0.045 | 24.614 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 61 | TYR | 0 | 0.040 | 0.010 | 27.173 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 62 | GLU | -1 | -0.801 | -0.879 | 23.578 | -0.309 | -0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 63 | HIS | 0 | 0.000 | -0.001 | 23.270 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 64 | ILE | 0 | 0.003 | 0.002 | 25.132 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 65 | SER | 0 | -0.020 | 0.009 | 27.376 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 66 | GLU | -1 | -0.803 | -0.858 | 21.472 | -0.370 | -0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 67 | ALA | 0 | -0.044 | -0.016 | 25.746 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 68 | THR | 0 | 0.024 | 0.003 | 27.455 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 69 | ASP | -1 | -0.813 | -0.904 | 27.798 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 70 | ARG | 1 | 0.736 | 0.838 | 24.396 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 71 | ARG | 1 | 0.738 | 0.841 | 27.771 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 72 | ILE | 0 | 0.014 | 0.012 | 31.220 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 73 | ALA | 0 | -0.015 | -0.012 | 28.724 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 74 | GLU | -1 | -0.885 | -0.912 | 26.651 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 75 | ALA | 0 | -0.027 | -0.009 | 31.010 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 76 | LEU | 0 | -0.028 | -0.012 | 33.850 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 77 | GLY | 0 | -0.036 | -0.014 | 34.668 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 78 | ASP | -1 | -0.978 | -0.993 | 35.668 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 79 | ALA | 0 | -0.019 | 0.008 | 38.439 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 80 | THR | 0 | -0.046 | -0.045 | 40.061 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 81 | GLY | 0 | 0.060 | 0.036 | 42.656 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 82 | LEU | 0 | 0.000 | -0.022 | 43.971 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 83 | ASP | -1 | -0.875 | -0.916 | 44.005 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 84 | ALA | 0 | 0.006 | 0.005 | 39.530 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 85 | LEU | 0 | -0.007 | -0.001 | 39.874 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 86 | ARG | 1 | 0.786 | 0.858 | 41.628 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 87 | ILE | 0 | -0.056 | -0.019 | 37.052 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 88 | LEU | 0 | 0.039 | 0.017 | 36.344 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 89 | CYS | 0 | -0.007 | -0.026 | 37.839 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 90 | ARG | 1 | 0.907 | 0.949 | 40.073 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 91 | GLU | -1 | -0.872 | -0.929 | 34.615 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 92 | VAL | 0 | 0.016 | 0.022 | 35.566 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 93 | MET | 0 | -0.019 | 0.009 | 37.420 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 94 | PRO | 0 | -0.014 | 0.007 | 39.510 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 95 | ILE | 0 | 0.004 | 0.004 | 40.330 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 96 | ASN | 0 | -0.052 | -0.036 | 37.432 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 97 | GLU | -1 | -0.860 | -0.940 | 38.475 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 98 | GLU | -1 | -0.767 | -0.853 | 31.325 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 99 | GLN | 0 | 0.072 | 0.033 | 34.966 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 100 | LEU | 0 | 0.012 | 0.021 | 36.522 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 101 | LEU | 0 | -0.073 | -0.035 | 34.446 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 102 | GLU | -1 | -0.817 | -0.902 | 31.243 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 103 | ALA | 0 | 0.049 | 0.032 | 34.192 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 104 | ARG | 1 | 0.835 | 0.919 | 36.878 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 105 | ILE | 0 | -0.052 | -0.020 | 30.657 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 106 | ALA | 0 | 0.016 | -0.003 | 34.070 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 107 | ALA | 0 | 0.003 | 0.004 | 35.402 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 108 | SER | 0 | -0.049 | -0.023 | 34.993 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 109 | LEU | 0 | -0.019 | -0.002 | 31.026 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 110 | TRP | 0 | 0.006 | -0.007 | 34.277 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 111 | PRO | 0 | 0.002 | -0.010 | 36.933 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 112 | ARG | 1 | 0.790 | 0.865 | 33.856 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 113 | ALA | 0 | 0.019 | -0.001 | 33.712 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 114 | MET | 0 | -0.067 | -0.013 | 34.968 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 115 | TYR | 0 | -0.066 | -0.030 | 36.878 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 116 | ASP | -1 | -0.788 | -0.891 | 30.545 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 117 | GLU | -1 | -0.874 | -0.933 | 31.679 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 118 | GLN | 0 | -0.102 | -0.060 | 25.552 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 119 | MET | 0 | -0.063 | -0.032 | 28.476 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 120 | ALA | 0 | 0.017 | 0.026 | 30.559 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 121 | ALA | 0 | -0.045 | -0.020 | 28.050 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 122 | THR | 0 | -0.078 | -0.060 | 25.038 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 123 | ASN | 0 | 0.074 | 0.051 | 28.124 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 124 | ARG | 1 | 0.861 | 0.907 | 31.649 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 125 | ARG | 1 | 0.940 | 0.976 | 25.323 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 126 | THR | 0 | 0.026 | 0.020 | 29.827 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 127 | MET | 0 | -0.025 | -0.007 | 31.383 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 128 | ASP | -1 | -0.775 | -0.872 | 33.686 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 129 | ASN | 0 | -0.004 | 0.013 | 30.134 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 130 | TRP | 0 | -0.001 | -0.025 | 32.225 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 131 | ARG | 1 | 0.808 | 0.861 | 35.835 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 132 | GLU | -1 | -0.959 | -0.976 | 34.008 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 133 | GLN | 0 | -0.032 | -0.029 | 32.073 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 134 | MET | 0 | -0.023 | -0.011 | 37.040 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 135 | ALA | 0 | 0.014 | 0.000 | 40.324 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 136 | ILE | 0 | -0.024 | -0.006 | 36.898 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 137 | PHE | 0 | 0.001 | -0.005 | 36.576 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 138 | LEU | 0 | 0.003 | -0.008 | 42.322 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 139 | GLU | -1 | -0.830 | -0.902 | 44.580 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 140 | GLN | 0 | 0.023 | 0.009 | 40.880 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 141 | ALA | 0 | 0.023 | 0.012 | 45.784 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 142 | ARG | 1 | 0.721 | 0.843 | 48.255 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 143 | GLU | -1 | -1.003 | -1.001 | 47.117 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 144 | GLU | -1 | -0.868 | -0.918 | 46.555 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 145 | GLY | 0 | -0.055 | -0.011 | 50.954 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 146 | SER | 0 | -0.089 | -0.061 | 49.322 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 147 | VAL | 0 | -0.028 | -0.012 | 50.315 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 148 | GLY | 0 | 0.023 | 0.007 | 53.035 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 149 | ASP | -1 | -0.871 | -0.924 | 53.619 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 150 | ILE | 0 | -0.030 | -0.017 | 49.142 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 151 | ASP | -1 | -0.829 | -0.911 | 49.832 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 152 | VAL | 0 | 0.039 | 0.017 | 45.079 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 153 | THR | 0 | -0.015 | -0.020 | 45.044 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 154 | ILE | 0 | -0.052 | -0.023 | 46.143 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 155 | VAL | 0 | 0.014 | 0.011 | 47.548 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 156 | VAL | 0 | 0.008 | 0.016 | 41.703 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 157 | GLU | -1 | -0.784 | -0.854 | 42.838 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 158 | GLN | 0 | -0.043 | -0.025 | 44.937 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 159 | LEU | 0 | 0.036 | 0.023 | 43.941 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 160 | LEU | 0 | 0.026 | 0.017 | 38.643 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 161 | ASN | 0 | -0.062 | -0.060 | 42.474 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 162 | MET | 0 | -0.037 | 0.003 | 44.534 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 163 | MET | 0 | 0.019 | 0.014 | 40.308 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 164 | MET | 0 | -0.033 | -0.003 | 37.910 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 165 | GLY | 0 | 0.026 | 0.005 | 41.738 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 166 | MET | 0 | -0.035 | -0.021 | 43.537 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 167 | GLN | 0 | -0.047 | -0.020 | 38.235 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 168 | ILE | 0 | -0.020 | -0.006 | 41.469 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 169 | LEU | 0 | 0.013 | -0.003 | 43.931 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 170 | GLY | 0 | 0.038 | 0.028 | 44.626 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 171 | VAL | 0 | -0.057 | -0.026 | 40.933 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 172 | LEU | 0 | -0.079 | -0.041 | 44.270 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 173 | THR | 0 | -0.086 | -0.038 | 47.452 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 174 | PRO | 0 | 0.063 | 0.026 | 47.347 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 175 | GLY | 0 | -0.001 | 0.003 | 49.110 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 176 | GLU | -1 | -0.970 | -1.000 | 52.423 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 177 | THR | 0 | -0.005 | -0.008 | 47.289 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 178 | SER | 0 | 0.005 | -0.015 | 47.412 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 179 | SER | 0 | -0.013 | -0.026 | 44.279 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 180 | GLU | -1 | -0.812 | -0.892 | 46.478 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 181 | ARG | 1 | 0.890 | 0.963 | 49.612 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 182 | GLN | 0 | 0.003 | -0.028 | 43.694 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 183 | LEU | 0 | -0.008 | -0.007 | 44.287 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 184 | GLU | -1 | -0.867 | -0.908 | 47.743 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 185 | MET | 0 | -0.052 | -0.033 | 49.347 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 186 | LEU | 0 | 0.021 | 0.013 | 44.257 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 187 | GLU | -1 | -0.807 | -0.886 | 48.049 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 188 | GLN | 0 | -0.094 | -0.069 | 50.670 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 189 | PHE | 0 | -0.031 | -0.012 | 48.172 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 190 | VAL | 0 | 0.019 | -0.009 | 47.460 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 191 | ALA | 0 | -0.014 | 0.004 | 50.761 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 192 | ALA | 0 | -0.061 | -0.027 | 54.324 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 193 | LEU | 0 | -0.076 | -0.012 | 49.423 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |