![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 4JQMN
Calculation Name: 2H56-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2H56
Chain ID: A
UniProt ID: Q9KC25
Base Structure: X-ray
Registration Date: 2023-09-22
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 | 218 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2506927.366926 |
---|---|
FMO2-HF: Nuclear repulsion | 2421709.371605 |
FMO2-HF: Total energy | -85217.995322 |
FMO2-MP2: Total energy | -85468.428707 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F034567/ligand_interaction/ligand_F034567.png)
Ligand Interaction
![ligand interaction](./Kdata/F034567/ligand_interaction/ligand_interaction_F034567.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:HIS)
Summations of interaction energy for
fragment #1(A:0:HIS)
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. |
-14.765 | -9.496 | 7.437 | -5.574 | -7.131 | -0.031 |
Interaction energy analysis for fragmet #1(A:0:HIS)
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 | ARG | 1 | 0.838 | 0.928 | 3.668 | -0.280 | 3.213 | 0.134 | -1.512 | -2.115 | 0.003 |
4 | A | 3 | TYR | 0 | 0.031 | 0.001 | 4.954 | 0.410 | 0.601 | -0.001 | -0.019 | -0.171 | 0.000 |
5 | A | 4 | PHE | 0 | -0.032 | -0.020 | 7.933 | -0.575 | -0.575 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 5 | SER | 0 | 0.056 | 0.018 | 10.935 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 6 | THR | 0 | -0.007 | -0.025 | 13.778 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 7 | ASP | -1 | -0.885 | -0.924 | 15.990 | -0.698 | -0.698 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 8 | SER | 0 | 0.008 | 0.003 | 12.070 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 9 | PRO | 0 | 0.008 | 0.005 | 12.580 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 10 | GLU | -1 | -0.761 | -0.859 | 10.817 | -1.713 | -1.713 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 11 | VAL | 0 | -0.009 | 0.007 | 14.183 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 12 | LYS | 1 | 0.834 | 0.896 | 16.716 | 0.625 | 0.625 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 13 | THR | 0 | -0.031 | -0.020 | 18.172 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 14 | ILE | 0 | -0.044 | -0.009 | 17.355 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 15 | VAL | 0 | 0.001 | 0.001 | 20.643 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 16 | ALA | 0 | -0.027 | 0.002 | 23.007 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 17 | GLN | 0 | -0.051 | -0.029 | 24.917 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 18 | ASP | -1 | -0.775 | -0.862 | 25.132 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 19 | SER | 0 | 0.040 | 0.009 | 26.218 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 20 | ARG | 1 | 0.826 | 0.893 | 28.490 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 21 | LEU | 0 | 0.005 | 0.004 | 21.085 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 22 | PHE | 0 | -0.018 | -0.013 | 23.662 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 23 | GLN | 0 | -0.028 | -0.028 | 24.829 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 24 | PHE | 0 | 0.002 | 0.013 | 21.848 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 25 | ILE | 0 | 0.012 | 0.001 | 18.925 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 26 | GLU | -1 | -0.839 | -0.917 | 21.081 | -0.439 | -0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 27 | ILE | 0 | -0.059 | -0.014 | 23.005 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 28 | ALA | 0 | -0.022 | -0.002 | 20.946 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 29 | GLY | 0 | 0.042 | 0.036 | 18.620 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 30 | GLU | -1 | -0.916 | -0.950 | 11.918 | -0.499 | -0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 31 | VAL | 0 | -0.032 | -0.005 | 12.967 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 32 | GLN | 0 | -0.031 | -0.058 | 8.817 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 33 | LEU | 0 | 0.001 | 0.006 | 7.367 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 34 | PRO | 0 | -0.023 | -0.018 | 5.302 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 35 | THR | 0 | -0.003 | -0.006 | 2.452 | -0.754 | 0.798 | 0.460 | -0.646 | -1.365 | -0.002 |
37 | A | 36 | LYS | 1 | 0.878 | 0.935 | 1.949 | -6.933 | -8.020 | 6.535 | -2.944 | -2.503 | -0.035 |
38 | A | 37 | PRO | 0 | 0.044 | 0.021 | 2.701 | -1.330 | -0.255 | 0.310 | -0.440 | -0.945 | 0.003 |
39 | A | 38 | ASN | 0 | 0.006 | 0.014 | 4.467 | -0.525 | -0.480 | -0.001 | -0.013 | -0.032 | 0.000 |
40 | A | 39 | PRO | 0 | 0.090 | 0.057 | 8.224 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 40 | PHE | 0 | 0.055 | 0.022 | 10.304 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 41 | GLN | 0 | 0.010 | -0.006 | 9.204 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 42 | SER | 0 | 0.000 | -0.017 | 8.316 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 43 | LEU | 0 | -0.008 | 0.023 | 10.577 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 44 | VAL | 0 | -0.009 | -0.006 | 14.225 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 45 | SER | 0 | -0.062 | -0.041 | 11.956 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 46 | SER | 0 | 0.019 | -0.017 | 12.803 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 47 | ILE | 0 | -0.046 | -0.010 | 14.971 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 48 | VAL | 0 | -0.040 | -0.027 | 17.165 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 49 | GLU | -1 | -0.825 | -0.904 | 13.098 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 50 | GLN | 0 | -0.047 | -0.006 | 17.841 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 51 | GLN | 0 | -0.047 | -0.032 | 20.783 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 52 | LEU | 0 | -0.010 | 0.015 | 21.208 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 53 | SER | 0 | 0.034 | 0.020 | 20.980 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 54 | ILE | 0 | 0.107 | 0.036 | 13.673 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 55 | LYS | 1 | 0.974 | 0.990 | 17.571 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 56 | ALA | 0 | -0.004 | -0.003 | 19.913 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 57 | ALA | 0 | 0.032 | 0.022 | 17.559 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 58 | SER | 0 | 0.013 | 0.013 | 15.537 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 59 | ALA | 0 | -0.009 | -0.012 | 17.167 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 60 | ILE | 0 | -0.054 | -0.020 | 20.585 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 61 | TYR | 0 | -0.017 | -0.035 | 13.149 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 62 | GLY | 0 | 0.039 | 0.019 | 17.348 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 63 | ARG | 1 | 0.862 | 0.922 | 18.195 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 64 | VAL | 0 | -0.017 | -0.011 | 18.726 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 65 | GLU | -1 | -0.784 | -0.866 | 14.032 | 0.797 | 0.797 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 66 | GLN | 0 | -0.035 | -0.025 | 18.153 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 67 | LEU | 0 | -0.064 | -0.027 | 21.428 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 68 | VAL | 0 | -0.054 | -0.019 | 18.268 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 69 | GLY | 0 | -0.039 | -0.006 | 20.996 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 70 | GLY | 0 | -0.033 | -0.025 | 17.678 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 71 | ALA | 0 | 0.032 | 0.030 | 12.473 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 72 | LEU | 0 | -0.043 | -0.013 | 14.274 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 73 | GLU | -1 | -0.941 | -0.983 | 11.971 | 1.344 | 1.344 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 74 | LYS | 1 | 0.888 | 0.919 | 13.886 | -0.399 | -0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 75 | PRO | 0 | 0.028 | 0.015 | 16.960 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 76 | GLU | -1 | -0.773 | -0.860 | 19.609 | 0.347 | 0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 77 | GLN | 0 | -0.010 | -0.011 | 17.316 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 78 | LEU | 0 | 0.057 | 0.012 | 19.265 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 79 | TYR | 0 | -0.047 | 0.008 | 22.744 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 80 | ARG | 1 | 0.841 | 0.906 | 22.880 | -0.342 | -0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 81 | VAL | 0 | 0.011 | 0.034 | 23.636 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 82 | SER | 0 | 0.024 | 0.016 | 26.702 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 83 | ASP | -1 | -0.774 | -0.898 | 28.074 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 84 | GLU | -1 | -0.820 | -0.882 | 29.088 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 85 | ALA | 0 | 0.027 | 0.019 | 27.922 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 86 | LEU | 0 | 0.047 | 0.020 | 22.945 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 87 | ARG | 1 | 0.832 | 0.892 | 26.172 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 88 | GLN | 0 | -0.079 | -0.043 | 28.873 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 89 | ALA | 0 | 0.009 | 0.026 | 23.715 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 90 | GLY | 0 | 0.022 | 0.008 | 24.646 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 91 | VAL | 0 | -0.026 | -0.002 | 22.407 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 92 | SER | 0 | 0.025 | 0.002 | 24.990 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 93 | LYS | 1 | 1.025 | 0.990 | 26.734 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 94 | ARG | 1 | 0.969 | 0.990 | 27.376 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 95 | LYS | 1 | 0.857 | 0.928 | 21.411 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 96 | ILE | 0 | -0.003 | 0.008 | 23.135 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 97 | GLU | -1 | -0.873 | -0.919 | 24.871 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 98 | TYR | 0 | 0.009 | 0.001 | 22.328 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 99 | ILE | 0 | 0.038 | 0.027 | 19.310 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 100 | ARG | 1 | 0.793 | 0.854 | 21.426 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 101 | HIS | 0 | -0.002 | 0.014 | 23.839 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 102 | VAL | 0 | 0.035 | 0.018 | 17.100 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 103 | CYS | 0 | -0.068 | -0.035 | 20.261 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 104 | GLU | -1 | -0.831 | -0.894 | 21.594 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 105 | HIS | 0 | 0.008 | 0.003 | 21.459 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 106 | VAL | 0 | -0.003 | 0.007 | 17.292 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 107 | GLU | -1 | -0.900 | -0.967 | 20.275 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 108 | SER | 0 | -0.065 | -0.039 | 22.896 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 109 | GLY | 0 | 0.000 | -0.002 | 22.401 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 110 | ARG | 1 | 0.755 | 0.857 | 22.915 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 111 | LEU | 0 | -0.011 | -0.004 | 17.340 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 112 | ASP | -1 | -0.767 | -0.857 | 17.419 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 113 | PHE | 0 | 0.019 | -0.024 | 12.953 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 114 | THR | 0 | -0.055 | -0.046 | 14.128 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 115 | GLU | -1 | -0.868 | -0.916 | 15.276 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 116 | LEU | 0 | -0.013 | -0.007 | 15.157 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 117 | GLU | -1 | -0.848 | -0.912 | 10.556 | -1.182 | -1.182 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 118 | GLY | 0 | -0.012 | -0.018 | 13.636 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 119 | ALA | 0 | -0.061 | -0.008 | 16.638 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 120 | GLU | -1 | -0.841 | -0.935 | 17.852 | -0.564 | -0.564 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 121 | ALA | 0 | 0.014 | 0.013 | 18.342 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 122 | THR | 0 | -0.089 | -0.059 | 19.277 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 123 | THR | 0 | 0.014 | -0.005 | 22.187 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 124 | VAL | 0 | -0.016 | 0.002 | 15.541 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 125 | ILE | 0 | 0.014 | -0.003 | 18.977 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 126 | GLU | -1 | -0.859 | -0.892 | 20.619 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 127 | LYS | 1 | 0.798 | 0.877 | 20.648 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 128 | LEU | 0 | -0.032 | -0.008 | 15.710 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 129 | THR | 0 | -0.064 | -0.060 | 19.735 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 130 | ALA | 0 | -0.014 | 0.015 | 22.857 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 131 | ILE | 0 | -0.041 | 0.004 | 19.103 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 132 | LYS | 1 | 0.843 | 0.889 | 23.128 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 133 | GLY | 0 | 0.014 | -0.014 | 22.940 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 134 | ILE | 0 | -0.034 | -0.007 | 17.786 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 135 | GLY | 0 | 0.045 | 0.024 | 21.082 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 136 | GLN | 0 | -0.018 | -0.033 | 20.771 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 137 | TRP | 0 | -0.021 | -0.018 | 18.018 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 138 | THR | 0 | -0.006 | -0.003 | 17.134 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 139 | ALA | 0 | 0.043 | 0.025 | 16.043 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 140 | GLU | -1 | -0.768 | -0.856 | 15.762 | -0.419 | -0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 141 | MET | 0 | 0.004 | -0.001 | 14.235 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 142 | PHE | 0 | -0.029 | -0.009 | 11.730 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 143 | MET | 0 | 0.007 | 0.000 | 10.892 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 144 | MET | 0 | -0.044 | -0.003 | 10.703 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 145 | PHE | 0 | -0.015 | -0.018 | 8.042 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 146 | SER | 0 | -0.100 | -0.040 | 6.557 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 147 | LEU | 0 | 0.009 | -0.004 | 6.643 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 148 | GLY | 0 | 0.020 | 0.033 | 6.714 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 149 | ARG | 1 | 0.732 | 0.833 | 7.549 | 0.786 | 0.786 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 150 | LEU | 0 | -0.003 | -0.012 | 9.347 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 151 | ASP | -1 | -0.772 | -0.843 | 12.829 | -0.811 | -0.811 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 152 | VAL | 0 | -0.021 | -0.011 | 14.355 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 153 | LEU | 0 | 0.036 | 0.006 | 17.183 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 154 | SER | 0 | -0.017 | -0.020 | 18.790 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 155 | VAL | 0 | 0.010 | -0.018 | 20.723 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 156 | GLY | 0 | -0.037 | -0.028 | 23.512 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 157 | ASP | -1 | -0.743 | -0.853 | 19.948 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 158 | VAL | 0 | 0.014 | -0.008 | 22.654 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 159 | GLY | 0 | 0.022 | 0.021 | 22.063 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 160 | LEU | 0 | 0.013 | 0.011 | 18.971 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 161 | GLN | 0 | -0.072 | -0.030 | 22.876 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 162 | ARG | 1 | 0.795 | 0.893 | 25.798 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 163 | GLY | 0 | 0.076 | 0.041 | 24.492 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 164 | ALA | 0 | 0.001 | -0.007 | 25.543 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 165 | LYS | 1 | 0.828 | 0.903 | 27.491 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 166 | TRP | 0 | -0.010 | 0.014 | 27.172 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 167 | LEU | 0 | 0.022 | 0.028 | 24.706 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 168 | TYR | 0 | -0.125 | -0.096 | 25.561 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 169 | GLY | 0 | -0.018 | 0.012 | 31.165 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 170 | ASN | 0 | -0.020 | -0.019 | 33.864 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 171 | GLY | 0 | 0.129 | 0.071 | 32.726 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 172 | GLU | -1 | -0.941 | -0.960 | 33.794 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 173 | GLY | 0 | 0.046 | 0.015 | 34.351 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 174 | ASP | -1 | -0.836 | -0.912 | 33.099 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 175 | GLY | 0 | 0.101 | 0.038 | 29.983 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 176 | LYS | 1 | 0.968 | 1.002 | 28.301 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 177 | LYS | 1 | 0.870 | 0.915 | 29.467 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 178 | LEU | 0 | -0.020 | 0.005 | 30.278 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 179 | LEU | 0 | 0.054 | 0.042 | 23.057 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 180 | ILE | 0 | -0.022 | -0.013 | 26.676 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 181 | TYR | 0 | -0.091 | -0.047 | 28.411 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 182 | HIS | 1 | 0.880 | 0.919 | 27.044 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 183 | GLY | 0 | 0.069 | 0.042 | 23.699 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 184 | LYS | 1 | 0.894 | 0.942 | 23.557 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 185 | ALA | 0 | -0.008 | 0.011 | 25.536 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 186 | TRP | 0 | -0.047 | -0.028 | 20.268 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 187 | ALA | 0 | 0.027 | 0.048 | 19.614 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 188 | PRO | 0 | -0.069 | -0.023 | 17.124 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 189 | TYR | 0 | 0.040 | -0.015 | 14.271 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 190 | GLU | -1 | -0.782 | -0.914 | 16.304 | -0.630 | -0.630 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 191 | THR | 0 | 0.004 | -0.011 | 11.886 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 192 | VAL | 0 | 0.010 | 0.005 | 12.493 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 193 | ALA | 0 | 0.027 | 0.016 | 14.808 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 194 | CYS | 0 | -0.086 | -0.051 | 16.445 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 195 | LEU | 0 | -0.008 | 0.000 | 11.539 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 196 | TYR | 0 | -0.007 | -0.022 | 15.960 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 197 | LEU | 0 | -0.033 | -0.009 | 19.229 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 198 | TRP | 0 | -0.011 | -0.043 | 15.029 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 199 | LYS | 1 | 0.814 | 0.901 | 16.771 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 200 | ALA | 0 | -0.014 | -0.008 | 20.100 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 201 | ALA | 0 | -0.034 | -0.028 | 22.495 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 202 | GLY | 0 | 0.007 | 0.027 | 22.233 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 203 | THR | 0 | 0.086 | 0.025 | 22.575 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 204 | PHE | 0 | 0.057 | 0.031 | 22.378 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 205 | ALA | 0 | -0.009 | 0.007 | 26.563 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 206 | GLU | -1 | -1.020 | -1.023 | 25.268 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 207 | GLU | -1 | -0.908 | -0.932 | 27.628 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 208 | TYR | 0 | -0.060 | -0.048 | 28.522 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 209 | ARG | 1 | 0.765 | 0.870 | 31.813 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 210 | SER | 0 | -0.021 | -0.052 | 31.975 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 211 | LEU | 0 | 0.019 | 0.022 | 28.188 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 212 | GLU | -1 | -0.778 | -0.866 | 31.112 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 213 | GLU | -1 | -0.891 | -0.943 | 34.388 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 214 | LEU | 0 | 0.018 | 0.033 | 27.171 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 215 | LEU | 0 | -0.032 | -0.004 | 30.458 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 216 | HIS | 1 | 0.743 | 0.851 | 33.365 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 217 | HIS | 0 | 0.015 | 0.029 | 32.126 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |