![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: R9YV8
Calculation Name: 4E2U-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4E2U
Chain ID: A
UniProt ID: O58001
Base Structure: X-ray
Registration Date: 2023-06-22
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 | OptH |
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 | 168 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1798157.300323 |
---|---|
FMO2-HF: Nuclear repulsion | 1731546.256567 |
FMO2-HF: Total energy | -66611.043756 |
FMO2-MP2: Total energy | -66807.399761 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F026215/ligand_interaction/ligand_F026215.png)
Ligand Interaction
![ligand interaction](./Kdata/F026215/ligand_interaction/ligand_interaction_F026215.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:SER)
Summations of interaction energy for
fragment #1(A:-4:SER)
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. |
-3.243 | -0.574 | 3.349 | -3.254 | -2.765 | 0.002 |
Interaction energy analysis for fragmet #1(A:-4:SER)
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 | HIS | 0 | 0.060 | 0.029 | 3.805 | -1.657 | 1.300 | -0.025 | -1.551 | -1.382 | 0.005 |
4 | A | -1 | MET | 0 | -0.046 | 0.007 | 6.225 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 1 | ALA | 0 | -0.027 | -0.030 | 8.334 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 2 | PHE | 0 | -0.003 | 0.000 | 10.666 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 3 | ALA | 0 | 0.031 | 0.008 | 14.491 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 4 | ARG | 1 | 0.925 | 0.961 | 17.287 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 5 | ASP | -1 | -0.935 | -0.966 | 19.614 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 6 | THR | 0 | -0.049 | -0.027 | 18.075 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 7 | GLU | -1 | -0.894 | -0.945 | 20.674 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 8 | VAL | 0 | -0.049 | -0.037 | 19.029 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 9 | TYR | 0 | -0.032 | -0.050 | 22.093 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 10 | TYR | 0 | -0.091 | -0.078 | 22.220 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 11 | GLU | -1 | -0.808 | -0.862 | 24.155 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 12 | ASN | 0 | 0.010 | 0.030 | 25.492 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 13 | ASP | -1 | -0.895 | -0.943 | 27.323 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 14 | THR | 0 | -0.068 | -0.042 | 29.142 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 15 | VAL | 0 | -0.054 | -0.018 | 30.873 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 16 | PRO | 0 | 0.012 | 0.016 | 28.938 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 17 | HIS | 0 | -0.026 | -0.022 | 26.848 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 18 | MET | 0 | -0.035 | -0.028 | 26.330 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 19 | GLU | -1 | -0.800 | -0.848 | 24.455 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 20 | SER | 0 | 0.068 | 0.038 | 22.946 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 21 | ILE | 0 | -0.025 | -0.017 | 15.669 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 22 | GLU | -1 | -0.928 | -0.978 | 19.913 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 23 | GLU | -1 | -0.877 | -0.935 | 21.104 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 24 | MET | 0 | 0.001 | 0.017 | 20.515 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 25 | TYR | 0 | -0.084 | -0.090 | 16.155 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 26 | SER | 0 | -0.024 | -0.010 | 20.510 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 27 | LYS | 1 | 0.921 | 0.972 | 23.775 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 28 | TYR | 0 | -0.009 | -0.080 | 21.766 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 29 | ALA | 0 | 0.005 | 0.021 | 21.469 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 30 | SER | 0 | -0.072 | -0.030 | 22.930 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 31 | MET | 0 | -0.106 | -0.035 | 26.034 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 32 | ASN | 0 | -0.042 | -0.038 | 22.414 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 33 | GLY | 0 | 0.001 | 0.021 | 23.234 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 34 | GLU | -1 | -0.883 | -0.938 | 18.592 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 35 | LEU | 0 | -0.047 | -0.032 | 16.003 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 36 | PRO | 0 | 0.002 | -0.007 | 15.148 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 37 | PHE | 0 | -0.050 | -0.027 | 8.579 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 38 | ASP | -1 | -0.876 | -0.931 | 5.508 | -0.167 | -0.223 | -0.001 | -0.005 | 0.062 | 0.000 |
43 | A | 39 | ASN | 0 | -0.028 | -0.011 | 6.482 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 40 | GLY | 0 | -0.011 | -0.013 | 9.785 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 41 | TYR | 0 | -0.063 | -0.016 | 12.325 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 42 | ALA | 0 | 0.037 | 0.009 | 12.831 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 43 | VAL | 0 | -0.002 | 0.017 | 14.802 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 44 | PRO | 0 | 0.006 | 0.003 | 17.539 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 45 | LEU | 0 | -0.030 | -0.010 | 18.019 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 46 | ASP | -1 | -0.909 | -0.960 | 20.620 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 47 | ASN | 0 | -0.043 | -0.021 | 23.624 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 48 | VAL | 0 | 0.047 | 0.044 | 21.354 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 49 | PHE | 0 | -0.044 | -0.036 | 21.836 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 50 | VAL | 0 | 0.041 | 0.026 | 18.764 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 51 | TYR | 0 | -0.052 | -0.052 | 22.130 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 52 | THR | 0 | -0.023 | -0.002 | 18.492 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 53 | LEU | 0 | 0.028 | 0.009 | 20.266 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 54 | ASP | -1 | -0.853 | -0.914 | 20.086 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 55 | ILE | 0 | -0.033 | -0.041 | 18.794 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 56 | ALA | 0 | -0.029 | -0.005 | 22.005 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 57 | SER | 0 | -0.024 | -0.009 | 24.004 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 58 | GLY | 0 | 0.000 | -0.001 | 25.306 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 59 | GLU | -1 | -0.944 | -0.974 | 26.041 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 60 | ILE | 0 | 0.002 | 0.010 | 24.824 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 61 | LYS | 1 | 0.910 | 0.958 | 23.682 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 62 | LYS | 1 | 0.936 | 0.974 | 24.120 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 63 | THR | 0 | -0.030 | -0.044 | 19.071 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 64 | ARG | 1 | 0.960 | 0.982 | 17.443 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 65 | ALA | 0 | 0.038 | 0.012 | 17.064 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 66 | SER | 0 | -0.085 | -0.047 | 13.868 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 67 | TYR | 0 | -0.005 | -0.016 | 8.841 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 68 | ILE | 0 | 0.023 | 0.032 | 14.585 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 69 | TYR | 0 | -0.045 | -0.058 | 8.931 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 70 | ARG | 1 | 0.916 | 0.960 | 12.818 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 71 | GLU | -1 | -0.803 | -0.891 | 8.598 | -1.805 | -1.805 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 72 | LYS | 1 | 0.878 | 0.948 | 12.709 | 0.448 | 0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 73 | VAL | 0 | 0.034 | 0.026 | 10.759 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 74 | GLU | -1 | -0.907 | -0.956 | 13.212 | -0.441 | -0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 75 | LYS | 1 | 0.868 | 0.936 | 14.017 | 0.513 | 0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 76 | LEU | 0 | -0.017 | -0.001 | 13.339 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 77 | ILE | 0 | -0.008 | 0.000 | 14.933 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 78 | GLU | -1 | -0.868 | -0.956 | 16.646 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 79 | ILE | 0 | 0.027 | 0.007 | 17.188 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 80 | LYS | 1 | 0.906 | 0.962 | 21.030 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 81 | LEU | 0 | 0.066 | 0.030 | 23.490 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 82 | SER | 0 | 0.010 | 0.004 | 26.748 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 83 | SER | 0 | -0.004 | -0.001 | 28.902 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 84 | GLY | 0 | -0.009 | -0.001 | 29.454 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 85 | TYR | 0 | -0.003 | -0.004 | 21.215 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 86 | SER | 0 | -0.014 | -0.019 | 22.877 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 87 | LEU | 0 | 0.037 | 0.041 | 17.079 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 88 | LYS | 1 | 0.913 | 0.959 | 17.904 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 89 | VAL | 0 | 0.051 | 0.030 | 12.791 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 90 | THR | 0 | 0.030 | 0.011 | 8.676 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 91 | PRO | 0 | 0.020 | -0.008 | 10.597 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 92 | SER | 0 | -0.013 | 0.002 | 5.953 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 93 | HIS | 0 | -0.007 | 0.004 | 8.906 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 94 | PRO | 0 | -0.012 | 0.005 | 8.801 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 95 | VAL | 0 | 0.001 | -0.009 | 11.843 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 96 | LEU | 0 | 0.019 | 0.011 | 15.504 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 97 | LEU | 0 | -0.012 | -0.007 | 18.346 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 98 | PHE | 0 | 0.019 | 0.005 | 21.009 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 99 | ARG | 1 | 0.768 | 0.866 | 19.322 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 100 | ASP | -1 | -0.980 | -0.959 | 23.828 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 101 | GLY | 0 | 0.057 | 0.016 | 24.446 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 102 | LEU | 0 | -0.043 | -0.023 | 21.724 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 103 | GLN | 0 | 0.010 | 0.000 | 18.864 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 104 | TRP | 0 | 0.016 | 0.014 | 13.801 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 105 | VAL | 0 | -0.021 | -0.012 | 15.067 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 106 | PRO | 0 | 0.025 | 0.023 | 11.201 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 107 | ALA | 0 | 0.065 | 0.022 | 12.500 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 108 | ALA | 0 | -0.046 | -0.030 | 13.485 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 109 | GLU | -1 | -0.980 | -0.989 | 14.513 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 110 | VAL | 0 | -0.046 | -0.015 | 16.844 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 111 | LYS | 1 | 0.888 | 0.942 | 19.139 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 112 | PRO | 0 | -0.016 | -0.023 | 22.743 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 113 | GLY | 0 | 0.009 | 0.004 | 25.822 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 114 | ASP | -1 | -0.772 | -0.859 | 22.137 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 115 | VAL | 0 | -0.011 | -0.004 | 24.682 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 116 | VAL | 0 | 0.002 | -0.011 | 20.740 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 117 | VAL | 0 | 0.016 | -0.001 | 21.853 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 118 | GLY | 0 | -0.007 | -0.011 | 22.356 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 119 | VAL | 0 | -0.031 | -0.006 | 24.575 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 120 | ARG | 1 | 0.879 | 0.916 | 26.857 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 131 | ASN | 0 | -0.056 | -0.032 | 30.014 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 132 | GLY | 0 | 0.002 | -0.003 | 30.325 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 133 | GLU | -1 | -0.942 | -0.942 | 30.718 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 134 | LEU | 0 | -0.018 | -0.024 | 25.577 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 135 | GLU | -1 | -0.839 | -0.904 | 27.637 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 136 | PHE | 0 | -0.007 | -0.017 | 26.579 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 137 | HIS | 0 | 0.004 | 0.004 | 25.656 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 138 | GLU | -1 | -0.915 | -0.954 | 26.078 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 139 | VAL | 0 | -0.040 | -0.015 | 22.633 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 140 | SER | 0 | -0.026 | -0.009 | 25.772 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 141 | SER | 0 | -0.051 | -0.043 | 25.849 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 142 | VAL | 0 | 0.046 | 0.031 | 20.570 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 143 | ARG | 1 | 0.859 | 0.934 | 21.002 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 144 | ILE | 0 | 0.015 | 0.023 | 15.321 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 145 | ILE | 0 | -0.060 | -0.038 | 18.635 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 146 | ASP | -1 | -0.841 | -0.918 | 18.602 | -0.398 | -0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 147 | TYR | 0 | -0.076 | -0.063 | 16.532 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 148 | ASN | 0 | -0.009 | -0.015 | 17.735 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 149 | ASN | 0 | -0.022 | -0.008 | 17.332 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 150 | TRP | 0 | 0.015 | -0.002 | 15.298 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 151 | VAL | 0 | -0.019 | 0.024 | 11.811 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 152 | TYR | 0 | 0.067 | 0.022 | 13.496 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 153 | ASP | -1 | -0.732 | -0.857 | 9.693 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 154 | LEU | 0 | 0.005 | 0.014 | 12.414 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 155 | VAL | 0 | 0.008 | 0.014 | 10.212 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 156 | ILE | 0 | 0.019 | 0.005 | 12.635 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 157 | PRO | 0 | -0.056 | -0.040 | 12.881 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 158 | GLU | -1 | -0.935 | -0.921 | 13.968 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 159 | THR | 0 | 0.020 | -0.017 | 15.950 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 160 | HIS | 0 | -0.040 | -0.006 | 11.050 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 161 | ASN | 0 | -0.016 | -0.013 | 12.934 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 162 | PHE | 0 | 0.039 | 0.020 | 14.528 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 163 | ILE | 0 | -0.034 | -0.009 | 18.361 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 164 | ALA | 0 | -0.001 | 0.009 | 21.115 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 165 | PRO | 0 | 0.042 | 0.015 | 22.621 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 166 | ASN | 0 | -0.061 | -0.026 | 24.418 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 167 | GLY | 0 | 0.055 | 0.027 | 25.576 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 168 | LEU | 0 | -0.044 | -0.013 | 21.061 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 169 | VAL | 0 | 0.001 | 0.009 | 18.316 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 170 | LEU | 0 | -0.031 | -0.006 | 16.186 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 171 | HIS | 1 | 0.876 | 0.923 | 9.834 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 172 | ASN | 0 | 0.020 | -0.009 | 9.330 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 173 | ALA | 0 | -0.030 | 0.003 | 6.600 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 174 | GLN | 0 | -0.008 | 0.003 | 1.936 | -0.965 | -1.197 | 3.375 | -1.698 | -1.445 | -0.003 |