![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: LN4N9
Calculation Name: 3HU5-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3HU5
Chain ID: A
UniProt ID: Q72G28
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 | 190 |
LigandCharge | CYM=-1 |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1919192.819524 |
---|---|
FMO2-HF: Nuclear repulsion | 1847257.380934 |
FMO2-HF: Total energy | -71935.43859 |
FMO2-MP2: Total energy | -72137.654695 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F037477/ligand_interaction/ligand_F037477.png)
Ligand Interaction
![ligand interaction](./Kdata/F037477/ligand_interaction/ligand_interaction_F037477.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:6:ASN)
Summations of interaction energy for
fragment #1(A:6: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. |
-20.953 | -16.169 | 0.838 | -2.99 | -2.631 | -0.02 |
Interaction energy analysis for fragmet #1(A:6: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 | 8 | THR | 0 | -0.034 | -0.020 | 2.470 | -11.739 | -7.005 | 0.839 | -2.985 | -2.588 | -0.020 |
4 | A | 9 | VAL | 0 | 0.026 | 0.008 | 4.811 | 1.785 | 1.835 | -0.001 | -0.005 | -0.043 | 0.000 |
5 | A | 10 | ALA | 0 | 0.009 | 0.004 | 7.657 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 11 | LEU | 0 | -0.027 | -0.004 | 11.263 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 12 | ALA | 0 | 0.015 | 0.013 | 14.578 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 13 | ILE | 0 | -0.021 | -0.006 | 17.955 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 14 | ILE | 0 | 0.000 | -0.015 | 21.023 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 15 | ASP | -1 | -0.735 | -0.866 | 23.968 | -0.445 | -0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 16 | MET | 0 | -0.042 | 0.016 | 25.445 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 17 | GLN | 0 | -0.023 | -0.033 | 27.948 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 18 | ASN | 0 | 0.019 | -0.005 | 31.016 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 19 | ASP | -1 | -0.797 | -0.914 | 34.518 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 20 | PHE | 0 | -0.040 | -0.024 | 31.748 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 21 | VAL | 0 | -0.033 | -0.018 | 30.377 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 22 | LEU | 0 | 0.012 | 0.016 | 33.739 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 23 | PRO | 0 | 0.013 | -0.020 | 36.953 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 24 | GLY | 0 | -0.018 | -0.003 | 39.647 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 25 | ALA | 0 | -0.006 | 0.024 | 38.215 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 26 | PRO | 0 | 0.009 | -0.006 | 40.059 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 27 | ALA | 0 | -0.025 | -0.013 | 36.683 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 28 | CYS | 0 | -0.076 | -0.022 | 36.135 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 29 | VAL | 0 | -0.047 | -0.013 | 31.949 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 30 | GLU | -1 | -0.770 | -0.858 | 34.035 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 31 | GLY | 0 | -0.008 | 0.003 | 32.334 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 32 | ALA | 0 | 0.001 | -0.011 | 30.017 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 33 | MET | 0 | -0.012 | -0.005 | 30.069 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 34 | GLY | 0 | -0.021 | -0.007 | 31.466 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 35 | THR | 0 | 0.022 | 0.006 | 26.145 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 36 | VAL | 0 | 0.020 | 0.023 | 25.955 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 37 | PRO | 0 | 0.018 | -0.001 | 25.716 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 38 | VAL | 0 | 0.007 | 0.016 | 21.730 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 39 | ILE | 0 | 0.006 | 0.000 | 21.523 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 40 | ALA | 0 | 0.027 | 0.017 | 20.937 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 41 | GLY | 0 | -0.017 | -0.004 | 20.868 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 42 | LEU | 0 | -0.003 | -0.008 | 15.618 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 43 | LEU | 0 | -0.027 | -0.007 | 16.334 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 44 | ALA | 0 | -0.030 | -0.018 | 17.118 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 45 | LYS | 1 | 0.780 | 0.875 | 11.243 | 1.120 | 1.120 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 46 | ALA | 0 | 0.011 | 0.000 | 12.506 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 47 | ARG | 1 | 0.755 | 0.830 | 12.617 | 0.587 | 0.587 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 48 | ALA | 0 | -0.039 | -0.012 | 14.271 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 49 | GLU | -1 | -0.880 | -0.929 | 9.129 | -1.335 | -1.335 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 50 | GLY | 0 | -0.028 | 0.001 | 8.668 | -0.536 | -0.536 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 51 | TRP | 0 | 0.028 | 0.003 | 7.641 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 52 | MET | 0 | -0.050 | -0.013 | 9.819 | 0.313 | 0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 53 | VAL | 0 | 0.032 | 0.010 | 12.168 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 54 | LEU | 0 | -0.015 | -0.016 | 14.696 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 55 | HIS | 1 | 0.835 | 0.911 | 18.312 | 0.745 | 0.745 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 56 | VAL | 0 | 0.022 | 0.013 | 20.687 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 57 | VAL | 0 | 0.004 | 0.001 | 23.324 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 58 | ARG | 1 | 0.776 | 0.835 | 27.109 | 0.379 | 0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 59 | ALA | 0 | 0.039 | 0.006 | 30.553 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 60 | HIS | 0 | -0.047 | 0.002 | 32.781 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 61 | ARG | 1 | 0.915 | 0.936 | 34.700 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 62 | ALA | 0 | 0.014 | -0.009 | 38.611 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 63 | ASP | -1 | -0.826 | -0.877 | 41.726 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 64 | GLY | 0 | 0.048 | 0.021 | 40.925 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 65 | SER | 0 | -0.106 | -0.083 | 40.739 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 66 | ASP | -1 | -0.778 | -0.869 | 35.404 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 67 | ALA | 0 | 0.051 | 0.043 | 35.824 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 68 | GLU | -1 | -0.773 | -0.869 | 33.391 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 69 | LYS | 1 | 0.999 | 0.992 | 37.502 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 70 | SER | 0 | -0.053 | -0.024 | 38.779 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 71 | ARG | 1 | 0.855 | 0.902 | 33.625 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 72 | GLU | -1 | -0.907 | -0.948 | 40.970 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 73 | HIS | 0 | 0.008 | -0.004 | 42.629 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 74 | LEU | 0 | -0.056 | -0.026 | 40.625 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 75 | PHE | 0 | -0.023 | 0.007 | 38.407 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 76 | LEU | 0 | -0.027 | -0.003 | 44.661 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 77 | GLU | -1 | -0.969 | -0.983 | 48.253 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 78 | GLY | 0 | -0.008 | 0.017 | 46.772 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 79 | GLY | 0 | -0.004 | -0.020 | 43.861 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 80 | GLY | 0 | 0.045 | 0.010 | 41.080 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 81 | LEU | 0 | -0.074 | -0.036 | 35.653 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 82 | CYS | 0 | -0.062 | -0.026 | 33.228 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 83 | VAL | 0 | -0.007 | 0.019 | 34.884 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 84 | ALA | 0 | 0.015 | 0.002 | 34.772 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 85 | GLY | 0 | -0.023 | -0.008 | 34.726 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 86 | THR | 0 | -0.044 | -0.025 | 36.203 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 87 | PRO | 0 | 0.071 | 0.013 | 36.318 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 88 | GLY | 0 | 0.032 | 0.033 | 36.083 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 89 | ALA | 0 | -0.018 | -0.009 | 33.209 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 90 | GLU | -1 | -0.918 | -0.938 | 31.758 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 91 | ILE | 0 | -0.046 | -0.031 | 25.430 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 92 | VAL | 0 | -0.019 | -0.007 | 28.715 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 93 | ALA | 0 | 0.013 | 0.000 | 28.889 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 94 | GLY | 0 | -0.035 | -0.015 | 27.922 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 95 | LEU | 0 | -0.039 | -0.023 | 23.419 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 96 | GLU | -1 | -0.817 | -0.907 | 24.452 | -0.452 | -0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 97 | PRO | 0 | -0.036 | -0.026 | 22.466 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 98 | ALA | 0 | 0.003 | 0.015 | 20.288 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 99 | SER | 0 | -0.024 | -0.030 | 21.519 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 100 | GLY | 0 | 0.019 | 0.010 | 18.869 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 101 | GLU | -1 | -0.747 | -0.819 | 17.393 | -0.943 | -0.943 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 102 | THR | 0 | -0.030 | -0.011 | 17.866 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 103 | VAL | 0 | -0.014 | -0.010 | 19.642 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 104 | LEU | 0 | -0.021 | -0.002 | 20.928 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 105 | VAL | 0 | 0.018 | 0.012 | 23.809 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 106 | LYS | 1 | 0.786 | 0.870 | 25.389 | 0.473 | 0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 107 | THR | 0 | 0.008 | 0.000 | 28.022 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 108 | ARG | 1 | 0.832 | 0.899 | 29.865 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 109 | PHE | 0 | 0.048 | -0.015 | 28.946 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 110 | SER | 0 | -0.042 | -0.053 | 24.721 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 111 | ALA | 0 | 0.033 | -0.001 | 21.596 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 112 | PHE | 0 | 0.018 | 0.020 | 17.779 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 113 | MET | 0 | -0.032 | -0.007 | 23.566 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 114 | GLY | 0 | -0.041 | -0.020 | 27.133 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 115 | THR | 0 | -0.036 | -0.024 | 23.753 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 116 | GLU | -1 | -0.873 | -0.947 | 22.099 | -0.561 | -0.561 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 117 | CYS | 0 | 0.010 | -0.002 | 18.386 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 118 | ASP | -1 | -0.759 | -0.848 | 17.626 | -0.982 | -0.982 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 119 | MET | 0 | -0.035 | -0.016 | 16.904 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 120 | LEU | 0 | -0.019 | -0.012 | 17.226 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 121 | LEU | 0 | 0.022 | 0.007 | 13.414 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 122 | ARG | 1 | 0.910 | 0.941 | 12.382 | 0.543 | 0.543 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 123 | ARG | 1 | 0.868 | 0.945 | 12.849 | 0.728 | 0.728 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 124 | ARG | 1 | 0.850 | 0.929 | 9.121 | 2.430 | 2.430 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 125 | GLY | 0 | -0.005 | -0.002 | 8.658 | -0.420 | -0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 126 | VAL | 0 | -0.058 | -0.032 | 7.814 | -0.500 | -0.500 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 127 | ASP | -1 | -0.763 | -0.844 | 5.504 | -6.581 | -6.581 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 128 | THR | 0 | -0.014 | -0.009 | 7.453 | 0.543 | 0.543 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 129 | LEU | 0 | -0.026 | -0.015 | 9.730 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 130 | LEU | 0 | 0.014 | 0.008 | 11.437 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 131 | VAL | 0 | -0.018 | -0.014 | 14.567 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 132 | SER | 0 | 0.011 | -0.021 | 18.348 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 133 | GLY | 0 | 0.026 | 0.005 | 20.979 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 134 | THR | 0 | 0.021 | -0.002 | 24.460 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 135 | GLN | 0 | 0.002 | 0.000 | 27.458 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 136 | TYR | 0 | 0.024 | -0.029 | 24.451 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 137 | PRO | 0 | -0.044 | -0.018 | 27.974 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 138 | ASN | 0 | -0.022 | -0.001 | 29.969 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 139 | CYM | -1 | -0.849 | -0.859 | 27.178 | -0.445 | -0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 140 | ILE | 0 | -0.025 | 0.028 | 23.250 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 141 | ARG | 1 | 0.857 | 0.892 | 23.671 | 0.310 | 0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 142 | GLY | 0 | -0.007 | -0.002 | 24.864 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 143 | THR | 0 | 0.015 | -0.006 | 20.257 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 144 | ALA | 0 | -0.001 | 0.003 | 20.043 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 145 | VAL | 0 | -0.004 | -0.013 | 20.508 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 146 | ASP | -1 | -0.810 | -0.870 | 22.401 | -0.526 | -0.526 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 147 | ALA | 0 | -0.021 | -0.015 | 17.040 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 148 | PHE | 0 | -0.003 | -0.008 | 17.019 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 149 | ALA | 0 | -0.053 | -0.018 | 18.890 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 150 | LEU | 0 | -0.073 | -0.039 | 18.340 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 151 | ASP | -1 | -0.945 | -0.960 | 14.964 | -0.741 | -0.741 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 152 | TYR | 0 | -0.096 | -0.052 | 12.143 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 153 | ASP | -1 | -0.825 | -0.896 | 9.793 | -1.543 | -1.543 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 154 | VAL | 0 | -0.034 | -0.011 | 12.380 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 155 | VAL | 0 | -0.034 | -0.029 | 11.940 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 156 | VAL | 0 | 0.018 | 0.000 | 15.202 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 157 | VAL | 0 | 0.052 | 0.017 | 16.194 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 158 | THR | 0 | -0.004 | -0.009 | 18.795 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 159 | ASP | -1 | -0.834 | -0.912 | 21.322 | -0.496 | -0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 160 | ALA | 0 | 0.007 | 0.008 | 20.919 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 161 | CYS | 0 | -0.048 | -0.002 | 21.956 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 162 | SER | 0 | 0.014 | 0.016 | 24.905 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 163 | ALA | 0 | -0.018 | -0.023 | 28.761 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 164 | ARG | 1 | 0.890 | 0.900 | 31.807 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 165 | THR | 0 | -0.006 | -0.002 | 34.741 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 166 | PRO | 0 | 0.054 | 0.025 | 32.534 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 167 | GLY | 0 | 0.092 | 0.056 | 32.190 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 168 | VAL | 0 | -0.008 | 0.013 | 32.456 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 169 | ALA | 0 | 0.017 | 0.020 | 28.462 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 170 | GLU | -1 | -0.925 | -0.974 | 28.505 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 171 | SER | 0 | -0.039 | -0.037 | 28.925 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 172 | ASN | 0 | 0.020 | 0.001 | 27.603 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 173 | ILE | 0 | -0.002 | 0.007 | 23.644 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 174 | ASN | 0 | -0.009 | -0.015 | 24.456 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 175 | ASP | -1 | -0.796 | -0.871 | 26.318 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 176 | MET | 0 | -0.023 | -0.012 | 22.205 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 177 | ARG | 1 | 0.862 | 0.924 | 21.426 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 178 | ALA | 0 | -0.045 | -0.016 | 22.451 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 179 | MET | 0 | -0.072 | -0.028 | 22.903 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 180 | GLY | 0 | 0.024 | 0.022 | 19.498 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 181 | ILE | 0 | -0.007 | 0.010 | 17.769 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 182 | THR | 0 | 0.012 | 0.022 | 14.606 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 183 | CYS | 0 | -0.027 | -0.008 | 17.076 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 184 | VAL | 0 | -0.014 | -0.008 | 15.739 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 185 | PRO | 0 | 0.016 | 0.011 | 18.957 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 186 | LEU | 0 | 0.051 | 0.016 | 16.533 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 187 | THR | 0 | -0.054 | -0.038 | 16.719 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 188 | ALA | 0 | 0.013 | 0.011 | 16.139 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 189 | LEU | 0 | 0.001 | 0.007 | 12.094 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 190 | ASP | -1 | -0.799 | -0.902 | 10.238 | -1.215 | -1.215 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 191 | ASP | -1 | -0.905 | -0.948 | 9.595 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 192 | VAL | 0 | -0.088 | -0.048 | 10.982 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 193 | LEU | 0 | -0.010 | -0.010 | 6.733 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 194 | ALA | 0 | -0.013 | 0.000 | 5.638 | -0.459 | -0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 195 | ARG | 1 | 0.882 | 0.961 | 6.227 | 0.807 | 0.807 | 0.000 | 0.000 | 0.000 | 0.000 |