![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 17Q8Z
Calculation Name: 5HA8-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5HA8
Chain ID: A
UniProt ID: A0A0K0
Base Structure: X-ray
Registration Date: 2023-09-20
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 | 175 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1786796.718338 |
---|---|
FMO2-HF: Nuclear repulsion | 1720123.810007 |
FMO2-HF: Total energy | -66672.908331 |
FMO2-MP2: Total energy | -66868.921623 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F031623/ligand_interaction/ligand_F031623.png)
Ligand Interaction
![ligand interaction](./Kdata/F031623/ligand_interaction/ligand_interaction_F031623.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:4:PRO)
Summations of interaction energy for
fragment #1(A:4:PRO)
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. |
-1.878 | -0.321 | -0.019 | -0.596 | -0.942 | 0.002 |
Interaction energy analysis for fragmet #1(A:4:PRO)
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 | 6 | ARG | 1 | 0.920 | 0.962 | 3.815 | 0.552 | 1.986 | -0.018 | -0.564 | -0.852 | 0.002 |
4 | A | 7 | THR | 0 | 0.015 | 0.008 | 6.312 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 8 | VAL | 0 | 0.021 | 0.014 | 9.738 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 9 | VAL | 0 | 0.000 | 0.006 | 12.905 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 10 | LEU | 0 | -0.026 | -0.012 | 16.416 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 11 | ALA | 0 | 0.022 | 0.002 | 18.614 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 12 | ILE | 0 | -0.029 | -0.036 | 21.554 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 13 | ASP | -1 | -0.700 | -0.856 | 24.642 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 14 | LEU | 0 | -0.021 | 0.017 | 25.768 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 15 | GLN | 0 | -0.007 | -0.012 | 29.224 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 16 | ALA | 0 | 0.034 | 0.008 | 32.117 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 17 | GLY | 0 | -0.008 | -0.008 | 35.633 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 18 | VAL | 0 | -0.124 | -0.053 | 31.987 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 19 | THR | 0 | -0.010 | -0.039 | 31.975 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 20 | PRO | 0 | 0.020 | 0.025 | 34.806 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 21 | GLY | 0 | -0.042 | -0.011 | 38.553 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 22 | CYS | 0 | -0.096 | -0.027 | 34.744 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 23 | PHE | 0 | 0.034 | 0.005 | 34.452 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 24 | ASP | -1 | -0.806 | -0.884 | 33.574 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 25 | GLU | -1 | -0.787 | -0.875 | 34.282 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 26 | GLU | -1 | -0.922 | -0.960 | 33.728 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 27 | GLY | 0 | 0.021 | 0.007 | 33.436 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 28 | VAL | 0 | -0.044 | -0.031 | 28.842 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 29 | LEU | 0 | 0.012 | 0.010 | 28.954 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 30 | SER | 0 | -0.036 | -0.011 | 29.389 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 31 | ARG | 1 | 0.753 | 0.860 | 26.946 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 32 | ALA | 0 | 0.020 | 0.011 | 24.871 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 33 | ALA | 0 | 0.015 | 0.008 | 24.501 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 34 | ALA | 0 | -0.006 | 0.000 | 25.257 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 35 | LEU | 0 | -0.041 | -0.021 | 18.990 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 36 | VAL | 0 | 0.015 | 0.008 | 20.506 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 37 | GLU | -1 | -0.855 | -0.917 | 20.897 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 38 | ARG | 1 | 0.799 | 0.883 | 18.004 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 39 | ALA | 0 | -0.025 | -0.011 | 16.844 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 40 | ARG | 1 | 0.765 | 0.834 | 16.581 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 41 | ALA | 0 | -0.045 | -0.020 | 18.251 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 42 | GLY | 0 | -0.033 | -0.009 | 15.717 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 43 | GLY | 0 | -0.038 | -0.011 | 13.709 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 44 | VAL | 0 | -0.087 | -0.042 | 11.986 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 45 | PRO | 0 | -0.014 | -0.007 | 11.528 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 46 | VAL | 0 | 0.035 | 0.018 | 14.468 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 47 | VAL | 0 | -0.015 | -0.008 | 15.985 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 48 | TRP | 0 | -0.009 | -0.022 | 18.750 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 49 | VAL | 0 | -0.016 | -0.006 | 21.665 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 50 | HIS | 0 | 0.010 | 0.011 | 24.126 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 51 | HIS | 0 | 0.026 | 0.008 | 27.864 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 52 | ASP | -1 | -0.717 | -0.841 | 30.354 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 53 | PRO | 0 | -0.085 | -0.049 | 32.658 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 54 | VAL | 0 | -0.033 | 0.005 | 33.438 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 55 | GLY | 0 | 0.022 | 0.018 | 36.050 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 56 | VAL | 0 | -0.031 | 0.001 | 34.047 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 57 | GLY | 0 | -0.016 | -0.004 | 36.094 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 58 | THR | 0 | -0.065 | -0.039 | 37.959 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 59 | PRO | 0 | 0.036 | -0.003 | 37.419 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 60 | GLU | -1 | -0.862 | -0.931 | 36.972 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 61 | TRP | 0 | -0.067 | -0.035 | 29.759 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 62 | GLU | -1 | -0.867 | -0.941 | 32.391 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 63 | LEU | 0 | -0.024 | -0.005 | 27.123 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 64 | ALA | 0 | 0.007 | 0.015 | 31.322 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 65 | ALA | 0 | 0.004 | 0.022 | 32.081 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 66 | PRO | 0 | -0.022 | -0.025 | 31.381 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 67 | LEU | 0 | -0.010 | -0.013 | 26.872 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 68 | HIS | 0 | -0.014 | -0.012 | 27.930 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 69 | ARG | 1 | 0.885 | 0.951 | 23.509 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 70 | ALA | 0 | -0.016 | -0.005 | 22.576 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 71 | GLU | -1 | -0.910 | -0.971 | 23.469 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 72 | GLY | 0 | -0.026 | -0.014 | 20.126 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 73 | GLU | -1 | -0.742 | -0.813 | 18.851 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 74 | PRO | 0 | 0.002 | 0.009 | 17.204 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 75 | LEU | 0 | -0.013 | -0.006 | 20.517 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 76 | VAL | 0 | -0.021 | -0.009 | 20.144 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 77 | ARG | 1 | 0.837 | 0.897 | 23.415 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 78 | LYS | 1 | 0.783 | 0.899 | 25.377 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 79 | ASN | 0 | 0.053 | 0.009 | 27.923 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 80 | TYR | 0 | -0.010 | 0.000 | 28.943 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 81 | ARG | 1 | 0.935 | 0.962 | 28.557 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 82 | ASP | -1 | -0.765 | -0.876 | 23.238 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 83 | SER | 0 | 0.026 | -0.018 | 22.054 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 84 | PHE | 0 | -0.002 | 0.009 | 16.573 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 85 | ALA | 0 | -0.099 | -0.038 | 22.076 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 86 | ASP | -1 | -0.941 | -0.973 | 25.538 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 87 | THR | 0 | -0.017 | -0.020 | 22.617 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 88 | THR | 0 | 0.058 | 0.026 | 21.146 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 89 | LEU | 0 | -0.007 | 0.011 | 17.853 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 90 | ARG | 1 | 0.799 | 0.853 | 12.178 | 0.587 | 0.587 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 91 | GLU | -1 | -0.893 | -0.947 | 15.033 | -0.412 | -0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 92 | THR | 0 | -0.011 | -0.013 | 15.339 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 93 | LEU | 0 | -0.024 | -0.023 | 12.611 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 94 | ASP | -1 | -0.807 | -0.882 | 10.821 | -0.981 | -0.981 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 95 | GLU | -1 | -0.960 | -0.959 | 10.551 | -0.720 | -0.720 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 96 | LEU | 0 | -0.080 | -0.038 | 10.829 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 97 | GLY | 0 | 0.009 | 0.011 | 7.008 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 98 | ALA | 0 | -0.080 | -0.038 | 6.274 | -0.638 | -0.638 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 99 | THR | 0 | 0.035 | 0.004 | 4.217 | -0.381 | -0.258 | -0.001 | -0.032 | -0.090 | 0.000 |
97 | A | 100 | HIS | 0 | -0.033 | -0.011 | 7.638 | 0.474 | 0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 101 | LEU | 0 | 0.008 | 0.010 | 10.125 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 102 | VAL | 0 | 0.003 | 0.000 | 13.730 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 103 | ILE | 0 | -0.004 | -0.004 | 16.060 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 104 | THR | 0 | -0.034 | -0.028 | 19.508 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 105 | GLY | 0 | 0.038 | 0.003 | 22.836 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 106 | ALA | 0 | -0.015 | 0.012 | 25.914 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 107 | GLN | 0 | 0.055 | 0.010 | 28.993 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 108 | SER | 0 | 0.014 | -0.022 | 28.288 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 109 | ASP | -1 | -0.819 | -0.889 | 28.379 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 110 | PHE | 0 | -0.021 | -0.020 | 30.288 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 111 | CYS | 0 | 0.006 | 0.009 | 27.288 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 112 | VAL | 0 | 0.026 | 0.048 | 23.989 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 113 | ARG | 1 | 0.968 | 0.994 | 24.002 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 114 | THR | 0 | -0.064 | -0.056 | 24.516 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 115 | THR | 0 | 0.042 | 0.032 | 20.543 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 116 | MET | 0 | -0.019 | 0.008 | 19.715 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 117 | GLN | 0 | -0.022 | -0.019 | 19.364 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 118 | ARG | 1 | 0.790 | 0.885 | 19.891 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 119 | ALA | 0 | 0.029 | 0.006 | 15.941 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 120 | ALA | 0 | 0.000 | -0.007 | 15.594 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 121 | ALA | 0 | -0.044 | -0.015 | 16.272 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 122 | GLU | -1 | -0.853 | -0.902 | 15.303 | -0.336 | -0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 123 | GLY | 0 | -0.007 | 0.007 | 12.806 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 124 | TYR | 0 | -0.067 | -0.023 | 10.603 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 125 | ASP | -1 | -0.771 | -0.856 | 8.371 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 126 | VAL | 0 | -0.049 | -0.034 | 11.572 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 127 | THR | 0 | -0.002 | -0.017 | 14.310 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 128 | LEU | 0 | -0.046 | -0.002 | 16.774 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 129 | VAL | 0 | 0.047 | 0.008 | 19.876 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 130 | SER | 0 | -0.067 | -0.038 | 21.992 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 131 | ASP | -1 | -0.741 | -0.852 | 25.189 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 132 | ALA | 0 | 0.034 | 0.022 | 24.276 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 133 | HIS | 1 | 0.858 | 0.920 | 25.141 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 134 | THR | 0 | -0.003 | -0.032 | 27.694 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 135 | THR | 0 | -0.027 | -0.037 | 31.313 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 136 | VAL | 0 | 0.042 | 0.034 | 34.015 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 137 | ASP | -1 | -0.845 | -0.923 | 37.817 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 138 | THR | 0 | -0.032 | -0.013 | 38.472 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 139 | GLU | -1 | -0.875 | -0.940 | 41.390 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 140 | TRP | 0 | -0.036 | -0.011 | 41.940 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 141 | GLU | -1 | -0.928 | -0.966 | 43.103 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 142 | GLY | 0 | -0.029 | -0.004 | 46.275 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 143 | VAL | 0 | -0.048 | -0.019 | 43.420 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 144 | ARG | 1 | 0.912 | 0.936 | 44.073 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 145 | ILE | 0 | -0.061 | -0.023 | 36.889 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 146 | SER | 0 | 0.063 | 0.026 | 39.732 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 147 | GLY | 0 | 0.072 | 0.017 | 36.441 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 148 | GLU | -1 | -0.957 | -0.970 | 35.046 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 149 | GLN | 0 | 0.025 | 0.004 | 34.894 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 150 | ILE | 0 | 0.004 | 0.019 | 32.301 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 151 | VAL | 0 | -0.006 | 0.018 | 29.923 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 152 | ALA | 0 | 0.021 | 0.003 | 30.013 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 153 | HIS | 0 | 0.007 | 0.000 | 30.623 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 154 | THR | 0 | -0.036 | -0.039 | 26.284 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 155 | ASN | 0 | 0.025 | 0.010 | 25.961 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 156 | MET | 0 | -0.040 | 0.001 | 26.010 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 157 | TYR | 0 | 0.012 | 0.006 | 24.259 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 158 | PHE | 0 | 0.027 | -0.009 | 18.035 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 159 | SER | 0 | -0.064 | -0.036 | 21.905 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 160 | GLY | 0 | 0.002 | 0.002 | 22.970 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 161 | LEU | 0 | -0.037 | 0.006 | 19.707 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 162 | ARG | 1 | 0.835 | 0.898 | 18.871 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 163 | TYR | 0 | 0.067 | 0.035 | 16.287 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 164 | PRO | 0 | -0.038 | -0.017 | 16.151 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 165 | GLY | 0 | -0.009 | -0.009 | 12.670 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 166 | GLN | 0 | -0.050 | -0.017 | 10.897 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 167 | GLU | -1 | -0.886 | -0.922 | 11.711 | 0.537 | 0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 168 | PHE | 0 | -0.027 | -0.022 | 13.376 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 169 | VAL | 0 | 0.002 | 0.001 | 15.115 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 170 | ILE | 0 | -0.038 | -0.002 | 17.897 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 171 | ALA | 0 | 0.007 | -0.008 | 19.202 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 172 | THR | 0 | -0.014 | -0.012 | 21.186 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 173 | HIS | 0 | 0.014 | -0.042 | 21.465 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 174 | ASP | -1 | -0.849 | -0.895 | 21.560 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 175 | HIS | 1 | 0.803 | 0.894 | 20.855 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 176 | VAL | 0 | 0.016 | 0.036 | 15.950 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 177 | ALA | 0 | 0.011 | 0.011 | 13.110 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 178 | LEU | 0 | 0.007 | 0.008 | 11.680 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |