![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: K3V83
Calculation Name: 3DR5-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3DR5
Chain ID: A
UniProt ID: Q8NRD3
Base Structure: X-ray
Registration Date: 2023-03-14
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 | 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 | 216 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2358287.231433 |
---|---|
FMO2-HF: Nuclear repulsion | 2277460.63314 |
FMO2-HF: Total energy | -80826.598294 |
FMO2-MP2: Total energy | -81064.601618 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F019343/ligand_interaction/ligand_F019343.png)
Ligand Interaction
![ligand interaction](./Kdata/F019343/ligand_interaction/ligand_interaction_F019343.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:3:ASN)
Summations of interaction energy for
fragment #1(A:3:ASN)
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. |
-20.868 | -13.615 | 4.844 | -5.961 | -6.136 | -0.059 |
Interaction energy analysis for fragmet #1(A:3:ASN)
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 | 5 | PHE | 0 | 0.042 | 0.029 | 3.101 | -2.499 | 0.733 | -0.004 | -1.554 | -1.674 | 0.002 |
4 | A | 6 | GLU | -1 | -0.769 | -0.898 | 2.078 | -18.934 | -15.252 | 4.849 | -4.378 | -4.153 | -0.061 |
5 | A | 7 | TYR | 0 | -0.004 | 0.032 | 4.543 | 0.501 | 0.840 | -0.001 | -0.029 | -0.309 | 0.000 |
6 | A | 8 | LEU | 0 | -0.011 | 0.004 | 6.879 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 9 | ARG | 1 | 0.893 | 0.928 | 7.440 | 0.851 | 0.851 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 10 | THR | 0 | -0.016 | -0.017 | 8.233 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 11 | TYR | 0 | -0.053 | -0.001 | 10.608 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 12 | VAL | 0 | 0.040 | 0.004 | 12.523 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 13 | GLU | -1 | -0.859 | -0.916 | 12.540 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 14 | SER | 0 | -0.132 | -0.092 | 14.064 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 15 | THR | 0 | -0.051 | -0.028 | 16.176 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 16 | THR | 0 | -0.049 | -0.011 | 17.650 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 17 | GLU | -1 | -0.991 | -0.990 | 19.990 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 18 | THR | 0 | -0.024 | -0.013 | 22.092 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 19 | ASP | -1 | -0.793 | -0.892 | 24.001 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 20 | ALA | 0 | -0.005 | -0.014 | 25.978 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 21 | ALA | 0 | 0.020 | 0.011 | 28.165 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 22 | VAL | 0 | -0.006 | -0.013 | 22.892 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 23 | ALA | 0 | -0.021 | -0.014 | 23.465 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 24 | ARG | 1 | 0.793 | 0.866 | 24.531 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 25 | ALA | 0 | 0.006 | 0.002 | 25.831 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 26 | ARG | 1 | 0.798 | 0.871 | 18.128 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 27 | GLU | -1 | -0.916 | -0.949 | 22.600 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 28 | ASP | -1 | -0.850 | -0.922 | 24.508 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 29 | ALA | 0 | -0.040 | -0.033 | 23.073 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 30 | ALA | 0 | -0.004 | 0.008 | 21.290 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 31 | GLU | -1 | -0.957 | -0.972 | 22.816 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 32 | PHE | 0 | -0.098 | -0.050 | 26.221 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 33 | GLY | 0 | -0.042 | -0.006 | 23.223 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 34 | LEU | 0 | -0.081 | -0.040 | 23.713 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 35 | PRO | 0 | -0.006 | -0.010 | 20.299 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 36 | ALA | 0 | 0.023 | 0.007 | 19.398 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 37 | PRO | 0 | 0.004 | 0.011 | 17.194 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 38 | ASP | -1 | -0.778 | -0.865 | 12.685 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 39 | GLU | -1 | -0.730 | -0.836 | 15.540 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 40 | MET | 0 | 0.002 | 0.009 | 11.940 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 41 | THR | 0 | -0.022 | -0.041 | 15.026 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 42 | GLY | 0 | 0.000 | 0.000 | 17.082 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 43 | GLN | 0 | -0.008 | -0.018 | 18.498 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 44 | LEU | 0 | -0.010 | 0.007 | 18.305 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 45 | LEU | 0 | -0.032 | -0.022 | 20.580 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 46 | THR | 0 | 0.000 | -0.016 | 23.228 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 47 | THR | 0 | -0.031 | -0.018 | 22.729 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 48 | LEU | 0 | 0.002 | 0.016 | 23.102 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 49 | ALA | 0 | -0.021 | 0.010 | 26.446 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 50 | ALA | 0 | 0.010 | 0.012 | 28.274 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 51 | THR | 0 | -0.099 | -0.059 | 27.628 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 52 | THR | 0 | -0.060 | -0.037 | 29.457 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 53 | ASN | 0 | 0.036 | 0.006 | 31.863 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 54 | GLY | 0 | 0.052 | 0.033 | 35.656 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 55 | ASN | 0 | -0.066 | -0.046 | 37.392 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 56 | GLY | 0 | -0.027 | -0.013 | 40.562 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 57 | SER | 0 | -0.072 | -0.035 | 36.351 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 58 | THR | 0 | 0.000 | -0.014 | 39.043 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 59 | GLY | 0 | 0.025 | 0.015 | 35.883 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 60 | ALA | 0 | -0.015 | 0.002 | 30.801 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 61 | ILE | 0 | -0.024 | -0.016 | 31.626 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 62 | ALA | 0 | 0.009 | 0.016 | 28.349 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 63 | ILE | 0 | -0.037 | -0.031 | 28.615 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 64 | THR | 0 | 0.049 | 0.010 | 24.598 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 65 | PRO | 0 | 0.064 | 0.035 | 25.731 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 66 | ALA | 0 | 0.027 | 0.027 | 24.463 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 67 | ALA | 0 | -0.026 | -0.028 | 26.050 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 68 | GLY | 0 | 0.029 | 0.012 | 28.622 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 69 | LEU | 0 | 0.040 | 0.028 | 20.867 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 70 | VAL | 0 | -0.001 | -0.006 | 22.950 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 71 | GLY | 0 | 0.022 | -0.018 | 25.016 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 72 | LEU | 0 | 0.008 | 0.007 | 26.925 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 73 | TYR | 0 | -0.031 | -0.018 | 20.367 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 74 | ILE | 0 | -0.013 | -0.004 | 25.639 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 75 | LEU | 0 | -0.057 | -0.042 | 27.981 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 76 | ASN | 0 | 0.003 | 0.014 | 26.537 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 77 | GLY | 0 | -0.003 | 0.009 | 29.232 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 78 | LEU | 0 | -0.063 | -0.023 | 30.077 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 79 | ALA | 0 | 0.043 | 0.032 | 32.793 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 80 | ASP | -1 | -0.846 | -0.940 | 36.303 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 81 | ASN | 0 | -0.119 | -0.046 | 38.706 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 82 | THR | 0 | -0.016 | -0.012 | 36.516 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 83 | THR | 0 | -0.040 | -0.025 | 37.591 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 84 | LEU | 0 | 0.030 | 0.036 | 30.734 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 85 | THR | 0 | -0.040 | -0.029 | 34.343 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 86 | CYS | 0 | -0.013 | 0.006 | 32.482 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 87 | ILE | 0 | -0.027 | -0.022 | 32.310 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 88 | ASP | -1 | -0.741 | -0.868 | 30.940 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 89 | PRO | 0 | -0.013 | -0.008 | 33.015 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 90 | GLU | -1 | -0.869 | -0.925 | 33.414 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 91 | SER | 0 | -0.030 | -0.026 | 35.457 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 92 | GLU | -1 | -0.845 | -0.941 | 32.392 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 93 | HIS | 1 | 0.924 | 0.952 | 30.911 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 94 | GLN | 0 | 0.031 | 0.044 | 33.016 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 95 | ARG | 1 | 0.860 | 0.917 | 35.775 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 96 | GLN | 0 | 0.040 | 0.017 | 30.614 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 97 | ALA | 0 | 0.007 | 0.012 | 31.727 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 98 | LYS | 1 | 0.884 | 0.922 | 32.685 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 99 | ALA | 0 | -0.060 | -0.016 | 34.577 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 100 | LEU | 0 | 0.074 | 0.053 | 28.732 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 101 | PHE | 0 | -0.016 | -0.015 | 30.554 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 102 | ARG | 1 | 0.922 | 0.962 | 34.213 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 103 | GLU | -1 | -0.908 | -0.932 | 33.505 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 104 | ALA | 0 | 0.044 | 0.039 | 31.968 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 105 | GLY | 0 | -0.007 | -0.004 | 33.865 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 106 | TYR | 0 | -0.036 | -0.018 | 31.304 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 107 | SER | 0 | 0.002 | -0.003 | 37.220 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 108 | PRO | 0 | 0.024 | -0.021 | 39.334 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 109 | SER | 0 | -0.047 | -0.009 | 41.016 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 110 | ARG | 1 | 0.894 | 0.968 | 35.559 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 111 | VAL | 0 | 0.007 | 0.018 | 35.065 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 112 | ARG | 1 | 0.901 | 0.957 | 36.967 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 113 | PHE | 0 | -0.001 | -0.016 | 32.999 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 114 | LEU | 0 | -0.025 | -0.006 | 36.900 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 115 | LEU | 0 | -0.027 | -0.012 | 37.081 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 116 | SER | 0 | -0.042 | -0.021 | 37.127 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 117 | ARG | 1 | 0.955 | 0.966 | 35.339 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 118 | PRO | 0 | 0.073 | 0.010 | 31.453 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 119 | LEU | 0 | 0.004 | -0.011 | 32.733 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 120 | ASP | -1 | -0.860 | -0.889 | 36.032 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 121 | VAL | 0 | 0.003 | -0.019 | 37.247 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 122 | MET | 0 | 0.025 | 0.030 | 32.971 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 123 | SER | 0 | -0.035 | 0.004 | 38.184 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 124 | ARG | 1 | 0.846 | 0.896 | 41.366 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 125 | LEU | 0 | -0.033 | 0.010 | 37.458 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 126 | ALA | 0 | 0.013 | 0.008 | 41.502 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 127 | ASN | 0 | 0.033 | -0.006 | 40.589 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 128 | ASP | -1 | -0.886 | -0.953 | 39.280 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 129 | SER | 0 | -0.017 | 0.002 | 39.244 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 130 | TYR | 0 | -0.002 | -0.004 | 34.612 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 131 | GLN | 0 | 0.066 | 0.051 | 32.473 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 132 | LEU | 0 | 0.007 | -0.001 | 26.520 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 133 | VAL | 0 | -0.008 | 0.001 | 29.188 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 134 | PHE | 0 | 0.043 | 0.027 | 21.318 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 135 | GLY | 0 | 0.002 | -0.005 | 25.242 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 136 | GLN | 0 | -0.044 | -0.033 | 19.662 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 137 | VAL | 0 | -0.035 | -0.028 | 24.323 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 138 | SER | 0 | 0.036 | 0.007 | 24.010 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 139 | PRO | 0 | 0.025 | 0.000 | 22.650 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 140 | MET | 0 | -0.021 | -0.017 | 24.755 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 141 | ASP | -1 | -0.897 | -0.926 | 28.019 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 142 | LEU | 0 | -0.008 | 0.004 | 22.956 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 143 | LYS | 1 | 0.885 | 0.942 | 27.576 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 144 | ALA | 0 | 0.016 | 0.009 | 30.296 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 145 | LEU | 0 | 0.017 | 0.003 | 27.383 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 146 | VAL | 0 | 0.012 | 0.009 | 28.396 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 147 | ASP | -1 | -0.813 | -0.872 | 31.028 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 148 | ALA | 0 | -0.052 | -0.025 | 34.177 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 149 | ALA | 0 | 0.020 | -0.009 | 31.618 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 150 | TRP | 0 | 0.002 | 0.018 | 30.436 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 151 | PRO | 0 | -0.007 | 0.003 | 34.508 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 152 | LEU | 0 | 0.019 | 0.018 | 35.713 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 153 | LEU | 0 | -0.012 | 0.012 | 30.622 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 154 | ARG | 1 | 0.881 | 0.970 | 35.279 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 155 | ARG | 1 | 0.871 | 0.901 | 34.937 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 156 | GLY | 0 | -0.041 | -0.015 | 33.024 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 157 | GLY | 0 | -0.028 | -0.008 | 31.939 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 158 | ALA | 0 | -0.004 | -0.004 | 26.711 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 159 | LEU | 0 | 0.008 | 0.016 | 26.921 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 160 | VAL | 0 | -0.014 | -0.023 | 21.761 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 161 | LEU | 0 | -0.015 | -0.014 | 22.728 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 162 | ALA | 0 | 0.047 | 0.009 | 19.193 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 163 | ASP | -1 | -0.830 | -0.916 | 16.059 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 164 | ALA | 0 | -0.004 | 0.006 | 17.630 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 165 | LEU | 0 | -0.042 | -0.017 | 15.934 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 166 | LEU | 0 | -0.009 | 0.004 | 16.266 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 167 | ASP | -1 | -0.857 | -0.945 | 11.194 | -0.410 | -0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 168 | GLY | 0 | -0.067 | -0.023 | 12.158 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 169 | THR | 0 | -0.099 | -0.059 | 14.555 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 170 | ILE | 0 | -0.046 | -0.022 | 16.392 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 171 | ALA | 0 | -0.008 | -0.009 | 18.627 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 172 | ASP | -1 | -0.734 | -0.838 | 18.074 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 173 | GLN | 0 | -0.036 | -0.020 | 20.620 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 174 | THR | 0 | -0.056 | -0.049 | 20.052 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 175 | ARG | 1 | 0.894 | 0.940 | 15.228 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 176 | LYS | 1 | 0.870 | 0.947 | 21.795 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 177 | ASP | -1 | -0.797 | -0.903 | 23.493 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 178 | ARG | 1 | 0.757 | 0.837 | 24.338 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 179 | ASP | -1 | -0.763 | -0.876 | 23.363 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 180 | THR | 0 | 0.024 | 0.022 | 21.299 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 181 | GLN | 0 | -0.058 | -0.023 | 22.898 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 182 | ALA | 0 | 0.016 | 0.020 | 26.262 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 183 | ALA | 0 | 0.048 | 0.011 | 21.652 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 184 | ARG | 0 | 0.026 | 0.024 | 22.254 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 185 | ASP | -1 | -0.929 | -0.961 | 24.325 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 186 | ALA | 0 | 0.032 | 0.016 | 25.220 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 187 | ASP | -1 | -0.783 | -0.864 | 21.999 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 188 | GLU | -1 | -0.869 | -0.939 | 24.560 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 189 | TYR | 0 | -0.036 | -0.044 | 27.289 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 190 | ILE | 0 | -0.022 | -0.013 | 25.227 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 191 | ARG | 1 | 0.698 | 0.829 | 23.692 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 192 | SER | 0 | -0.084 | -0.041 | 27.853 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 193 | ILE | 0 | -0.030 | -0.004 | 30.822 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 194 | GLU | -1 | -0.882 | -0.941 | 32.377 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 195 | GLY | 0 | -0.046 | -0.023 | 34.850 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 196 | ALA | 0 | -0.011 | -0.011 | 30.244 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 197 | HIS | 0 | -0.035 | -0.011 | 27.682 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 198 | VAL | 0 | 0.038 | 0.009 | 23.284 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 199 | ALA | 0 | -0.013 | 0.002 | 21.037 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 200 | ARG | 1 | 0.841 | 0.905 | 18.051 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 201 | LEU | 0 | -0.003 | -0.008 | 15.525 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 202 | PRO | 0 | 0.001 | 0.003 | 9.950 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 203 | LEU | 0 | -0.006 | 0.000 | 10.746 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 204 | GLY | 0 | 0.032 | 0.026 | 12.176 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 205 | ALA | 0 | 0.023 | 0.020 | 11.428 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 206 | GLY | 0 | -0.020 | -0.016 | 13.431 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 207 | LEU | 0 | -0.028 | -0.007 | 14.705 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 208 | THR | 0 | 0.046 | 0.012 | 17.583 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 209 | VAL | 0 | -0.024 | -0.012 | 20.821 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 210 | VAL | 0 | 0.021 | 0.007 | 23.270 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 211 | THR | 0 | -0.015 | -0.016 | 26.615 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 212 | LYS | 1 | 0.835 | 0.916 | 29.180 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 213 | ALA | 0 | 0.051 | 0.040 | 32.865 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 214 | LEU | 0 | 0.019 | 0.009 | 33.996 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 215 | GLU | -1 | -1.030 | -1.017 | 36.998 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 216 | HIS | 0 | 0.025 | 0.008 | 34.492 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 217 | HIS | 0 | 0.005 | 0.015 | 39.629 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 218 | HIS | 0 | 0.008 | 0.006 | 38.095 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |