![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 2JY9R
Calculation Name: 5EWP-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5EWP
Chain ID: A
UniProt ID: W7FPA1
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 | 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 | 243 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3024654.316975 |
---|---|
FMO2-HF: Nuclear repulsion | 2928160.743666 |
FMO2-HF: Total energy | -96493.573309 |
FMO2-MP2: Total energy | -96771.851864 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F030433/ligand_interaction/ligand_F030433.png)
Ligand Interaction
![ligand interaction](./Kdata/F030433/ligand_interaction/ligand_interaction_F030433.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:32:LEU)
Summations of interaction energy for
fragment #1(A:32:LEU)
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. |
-3.838 | -1.13 | -0.017 | -1.435 | -1.256 | 0.005 |
Interaction energy analysis for fragmet #1(A:32:LEU)
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 | 34 | PHE | 0 | -0.007 | 0.003 | 3.749 | -2.836 | -0.128 | -0.017 | -1.435 | -1.256 | 0.005 |
4 | A | 35 | THR | 0 | 0.055 | 0.033 | 6.306 | 0.441 | 0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 36 | SER | 0 | 0.032 | 0.016 | 8.007 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 37 | ASN | 0 | 0.049 | 0.002 | 10.803 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 38 | ASP | -1 | -0.819 | -0.893 | 12.910 | -0.401 | -0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 39 | ILE | 0 | 0.011 | 0.003 | 8.272 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 40 | LEU | 0 | -0.001 | 0.006 | 6.804 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 41 | ARG | 1 | 0.782 | 0.881 | 10.411 | 0.436 | 0.436 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 42 | PHE | 0 | -0.016 | -0.013 | 12.091 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 43 | ASP | -1 | -0.873 | -0.943 | 7.839 | -0.731 | -0.731 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 44 | LYS | 1 | 0.855 | 0.926 | 11.230 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 45 | ALA | 0 | -0.001 | -0.014 | 12.893 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 46 | TYR | 0 | -0.073 | -0.036 | 13.464 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 47 | ASP | -1 | -0.926 | -0.961 | 11.278 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 48 | GLU | -1 | -0.941 | -0.962 | 14.775 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 49 | ASN | 0 | -0.050 | -0.013 | 17.868 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 50 | ASP | -1 | -0.873 | -0.932 | 19.096 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 51 | VAL | 0 | 0.023 | 0.000 | 20.738 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 52 | GLN | 0 | -0.017 | -0.015 | 23.718 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 53 | GLU | -1 | -0.792 | -0.880 | 17.800 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 54 | PHE | 0 | 0.060 | 0.020 | 16.694 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 55 | VAL | 0 | -0.027 | -0.017 | 20.886 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 56 | ASN | 0 | -0.053 | -0.033 | 22.170 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 57 | LEU | 0 | -0.014 | 0.003 | 16.624 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 58 | CYS | 0 | -0.038 | 0.008 | 20.444 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 59 | SER | 0 | -0.059 | -0.032 | 22.770 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 60 | SER | 0 | -0.015 | -0.022 | 17.942 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 61 | THR | 0 | -0.012 | -0.024 | 20.442 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 62 | CYS | 0 | -0.029 | 0.000 | 14.284 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 63 | GLU | -1 | -0.951 | -0.971 | 16.638 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 64 | ILE | 0 | -0.036 | -0.012 | 13.271 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 65 | GLU | -1 | -0.934 | -0.956 | 9.669 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 66 | LYS | 1 | 0.717 | 0.834 | 13.961 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 67 | LEU | 0 | 0.035 | 0.015 | 14.943 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 68 | GLU | -1 | -0.937 | -0.949 | 14.126 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 69 | ASP | -1 | -0.887 | -0.948 | 17.503 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 70 | ARG | 1 | 0.857 | 0.905 | 20.334 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 71 | MET | 0 | 0.007 | 0.006 | 18.520 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 72 | HIS | 0 | 0.052 | 0.030 | 21.984 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 73 | PRO | 0 | 0.007 | 0.013 | 25.683 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 74 | TRP | 0 | -0.023 | -0.019 | 28.911 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 75 | ALA | 0 | -0.027 | -0.010 | 26.212 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 76 | ALA | 0 | -0.009 | -0.008 | 26.003 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 77 | ASP | -1 | -0.805 | -0.900 | 20.593 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 78 | PRO | 0 | -0.036 | -0.029 | 18.649 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 79 | LYS | 1 | 0.856 | 0.911 | 18.932 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 80 | THR | 0 | -0.007 | -0.007 | 17.613 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 81 | ILE | 0 | 0.070 | 0.034 | 12.763 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 82 | GLY | 0 | -0.005 | 0.018 | 16.771 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 83 | ALA | 0 | -0.030 | -0.020 | 20.480 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 84 | LEU | 0 | 0.033 | 0.026 | 14.284 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 85 | SER | 0 | 0.007 | -0.007 | 18.154 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 86 | ALA | 0 | 0.012 | -0.002 | 19.645 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 87 | THR | 0 | -0.036 | -0.028 | 20.518 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 88 | GLN | 0 | 0.024 | 0.013 | 17.362 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 89 | LEU | 0 | -0.015 | -0.005 | 20.856 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 90 | ALA | 0 | -0.009 | -0.007 | 24.007 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 91 | ILE | 0 | -0.015 | 0.003 | 20.810 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 92 | LEU | 0 | -0.003 | 0.010 | 22.259 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 93 | ALA | 0 | -0.025 | -0.017 | 25.536 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 94 | SER | 0 | -0.092 | -0.046 | 27.165 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 95 | LYS | 1 | 0.937 | 0.972 | 24.700 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 96 | GLU | -1 | -0.882 | -0.936 | 29.372 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 97 | ASN | 0 | -0.076 | -0.043 | 29.568 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 98 | GLU | -1 | -0.959 | -0.993 | 27.085 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 99 | PRO | 0 | 0.054 | 0.026 | 30.895 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 100 | HIS | 0 | -0.022 | -0.008 | 27.782 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 101 | TYR | 0 | 0.082 | 0.037 | 24.786 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 102 | LYS | 1 | 0.890 | 0.953 | 29.620 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 103 | ASP | -1 | -0.827 | -0.903 | 32.137 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 104 | ALA | 0 | 0.040 | 0.024 | 28.615 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 105 | ILE | 0 | 0.008 | -0.005 | 26.942 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 106 | ARG | 1 | 0.765 | 0.877 | 29.484 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 107 | GLU | -1 | -0.986 | -1.001 | 32.198 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 108 | ALA | 0 | 0.013 | 0.032 | 27.500 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 109 | ASN | 0 | -0.025 | -0.025 | 29.064 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 110 | GLY | 0 | 0.059 | 0.023 | 28.776 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 111 | ILE | 0 | -0.013 | -0.004 | 29.646 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 112 | ALA | 0 | 0.025 | 0.009 | 32.761 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 113 | VAL | 0 | -0.021 | 0.000 | 26.564 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 114 | PHE | 0 | 0.038 | 0.003 | 25.918 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 115 | ILE | 0 | 0.008 | -0.002 | 30.126 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 116 | ASN | 0 | -0.062 | -0.035 | 29.282 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 117 | LEU | 0 | -0.018 | -0.002 | 25.462 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 118 | LEU | 0 | -0.023 | -0.003 | 29.536 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 119 | LYS | 1 | 0.873 | 0.949 | 32.649 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 120 | SER | 0 | -0.029 | 0.004 | 28.102 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 121 | HIS | 0 | -0.021 | -0.023 | 30.758 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 122 | GLU | -1 | -0.880 | -0.912 | 25.605 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 123 | LEU | 0 | 0.037 | -0.006 | 28.072 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 124 | ASP | -1 | -0.744 | -0.860 | 22.600 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 125 | ARG | 1 | 0.836 | 0.912 | 21.921 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 126 | VAL | 0 | -0.005 | 0.008 | 26.266 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 127 | HIS | 0 | 0.037 | 0.008 | 27.632 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 128 | ALA | 0 | 0.052 | 0.036 | 24.602 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 129 | ALA | 0 | -0.009 | 0.001 | 26.575 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 130 | VAL | 0 | -0.013 | -0.017 | 29.130 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 131 | VAL | 0 | 0.013 | 0.013 | 27.723 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 132 | ALA | 0 | 0.024 | 0.021 | 27.433 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 133 | LEU | 0 | -0.025 | -0.025 | 29.291 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 134 | SER | 0 | -0.011 | -0.007 | 32.427 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 135 | PHE | 0 | 0.068 | 0.024 | 29.379 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 136 | LEU | 0 | -0.049 | -0.020 | 30.235 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 137 | SER | 0 | -0.049 | -0.029 | 33.618 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 138 | VAL | 0 | 0.005 | 0.002 | 36.083 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 139 | ASP | -1 | -0.899 | -0.942 | 37.207 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 140 | ASN | 0 | -0.021 | -0.028 | 36.548 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 141 | VAL | 0 | 0.074 | 0.031 | 39.206 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 142 | LYS | 1 | 0.961 | 0.977 | 39.468 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 143 | ASN | 0 | 0.020 | 0.016 | 34.263 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 144 | CYS | 0 | -0.014 | 0.017 | 37.886 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 145 | ILE | 0 | 0.022 | 0.010 | 40.420 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 146 | CYS | 0 | 0.000 | 0.006 | 37.389 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 147 | MET | 0 | -0.046 | -0.017 | 34.888 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 148 | PHE | 0 | -0.031 | -0.007 | 38.854 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 149 | GLU | -1 | -0.960 | -0.988 | 42.058 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 150 | SER | 0 | -0.060 | -0.026 | 37.579 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 151 | GLY | 0 | -0.023 | -0.009 | 38.970 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 152 | ALA | 0 | 0.026 | 0.000 | 37.698 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 153 | LEU | 0 | 0.035 | 0.011 | 38.939 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 154 | PRO | 0 | 0.021 | 0.017 | 41.623 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 155 | TYR | 0 | -0.003 | -0.001 | 36.809 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 156 | LEU | 0 | 0.037 | 0.013 | 36.158 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 157 | ILE | 0 | 0.009 | -0.002 | 39.141 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 158 | SER | 0 | -0.077 | -0.037 | 39.760 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 159 | GLY | 0 | 0.042 | 0.007 | 37.933 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 160 | MET | 0 | -0.042 | -0.006 | 38.622 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 161 | LYS | 1 | 0.924 | 0.965 | 41.294 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 162 | SER | 0 | -0.029 | 0.009 | 35.920 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 163 | ASN | 0 | 0.007 | -0.012 | 38.718 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 164 | ILE | 0 | -0.046 | -0.015 | 32.525 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 165 | ASP | -1 | -0.787 | -0.882 | 36.602 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 166 | GLY | 0 | 0.074 | 0.029 | 34.416 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 167 | MET | 0 | -0.056 | -0.010 | 33.986 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 168 | LYS | 1 | 0.919 | 0.974 | 35.284 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 169 | ALA | 0 | 0.070 | 0.037 | 38.228 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 170 | ALA | 0 | 0.031 | 0.023 | 34.829 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 171 | CYS | 0 | -0.032 | -0.009 | 36.404 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 172 | ALA | 0 | 0.017 | 0.008 | 38.350 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 173 | GLN | 0 | 0.009 | 0.015 | 38.892 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 174 | THR | 0 | -0.003 | -0.016 | 36.846 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 175 | CYS | 0 | -0.079 | -0.042 | 39.362 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 176 | ARG | 1 | 0.872 | 0.937 | 42.475 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 177 | ASN | 0 | -0.009 | -0.017 | 39.128 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 178 | ILE | 0 | -0.018 | -0.007 | 39.543 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 179 | PHE | 0 | -0.029 | -0.027 | 43.472 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 180 | VAL | 0 | -0.020 | -0.020 | 46.101 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 181 | LEU | 0 | -0.023 | 0.003 | 43.904 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 182 | ASP | -1 | -0.826 | -0.903 | 48.296 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 183 | LYS | 1 | 0.969 | 0.998 | 50.742 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 184 | LYS | 1 | 0.875 | 0.911 | 51.575 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 185 | TYR | 0 | 0.035 | 0.025 | 45.781 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 186 | LYS | 1 | 0.884 | 0.973 | 48.951 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 187 | LYS | 1 | 0.939 | 0.952 | 51.003 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 188 | GLU | -1 | -0.913 | -0.950 | 47.293 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 189 | PHE | 0 | 0.031 | 0.006 | 45.108 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 190 | LEU | 0 | -0.016 | -0.006 | 48.615 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 191 | LYS | 1 | 0.908 | 0.960 | 51.251 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 192 | LEU | 0 | -0.063 | -0.031 | 45.405 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 193 | GLY | 0 | -0.009 | 0.007 | 47.952 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 194 | GLY | 0 | 0.016 | -0.009 | 47.076 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 195 | ILE | 0 | 0.043 | 0.014 | 48.025 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 196 | THR | 0 | -0.023 | -0.014 | 50.261 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 197 | GLN | 0 | -0.018 | -0.008 | 45.187 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 198 | LEU | 0 | 0.066 | 0.023 | 45.779 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 199 | VAL | 0 | -0.007 | 0.005 | 47.986 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 200 | ASN | 0 | -0.001 | -0.015 | 48.032 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 201 | LEU | 0 | -0.057 | -0.014 | 43.358 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 202 | LEU | 0 | -0.024 | -0.010 | 46.998 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 203 | GLU | -1 | -1.008 | -0.991 | 49.373 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 204 | LEU | 0 | 0.017 | 0.022 | 48.669 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 205 | PRO | 0 | 0.007 | -0.003 | 45.704 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 206 | SER | 0 | -0.024 | -0.023 | 47.695 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 207 | ASN | 0 | -0.051 | -0.024 | 48.060 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 208 | TYR | 0 | 0.000 | -0.004 | 48.457 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 209 | ASP | -1 | -0.795 | -0.880 | 47.302 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 210 | ASP | -1 | -0.934 | -0.968 | 48.584 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 211 | SER | 0 | -0.102 | -0.046 | 46.513 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 212 | GLN | 0 | -0.086 | -0.056 | 42.322 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 213 | PRO | 0 | 0.027 | 0.009 | 43.082 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 214 | LEU | 0 | -0.027 | -0.005 | 44.578 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 215 | TYR | 0 | 0.036 | 0.009 | 40.736 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 216 | THR | 0 | 0.024 | -0.031 | 41.359 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 217 | GLN | 0 | -0.019 | -0.018 | 43.745 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 218 | LEU | 0 | 0.024 | 0.012 | 47.074 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 219 | GLU | -1 | -0.933 | -0.973 | 41.707 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 220 | ALA | 0 | -0.014 | -0.010 | 46.005 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 221 | ILE | 0 | -0.026 | -0.009 | 47.576 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 222 | TYR | 0 | 0.036 | 0.016 | 47.456 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 223 | HIS | 0 | 0.020 | 0.008 | 43.185 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 224 | LEU | 0 | -0.049 | -0.033 | 48.398 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 225 | GLU | -1 | -0.915 | -0.962 | 51.738 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 226 | ASP | -1 | -0.784 | -0.881 | 48.623 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 227 | PHE | 0 | -0.097 | -0.053 | 50.648 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 228 | ILE | 0 | -0.024 | -0.024 | 52.229 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 229 | LEU | 0 | -0.018 | -0.006 | 54.990 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 230 | ASN | 0 | -0.095 | -0.057 | 54.394 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 231 | ASP | -1 | -0.861 | -0.924 | 53.835 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 232 | GLY | 0 | -0.037 | -0.022 | 55.860 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 233 | ASP | -1 | -0.943 | -0.964 | 58.101 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 234 | GLU | -1 | -0.841 | -0.919 | 59.012 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 235 | ILE | 0 | -0.051 | -0.016 | 57.382 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 236 | PRO | 0 | 0.016 | -0.002 | 60.170 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 237 | GLU | -1 | -0.941 | -0.970 | 58.646 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 238 | PHE | 0 | -0.028 | -0.022 | 55.264 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 239 | LEU | 0 | 0.035 | 0.025 | 57.759 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 240 | GLU | -1 | -0.867 | -0.957 | 60.054 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 241 | ALA | 0 | -0.066 | -0.028 | 56.337 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 242 | VAL | 0 | 0.029 | 0.014 | 54.778 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 243 | LYS | 1 | 0.900 | 0.992 | 57.140 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 244 | ASN | 0 | -0.077 | -0.012 | 59.702 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 245 | SER | 0 | -0.029 | -0.042 | 55.428 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 246 | ASN | 0 | -0.017 | -0.009 | 54.746 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 247 | SER | 0 | 0.037 | 0.011 | 55.509 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 248 | ILE | 0 | 0.066 | 0.029 | 56.520 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 249 | LYS | 1 | 0.929 | 0.964 | 56.757 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 250 | ASN | 0 | 0.009 | -0.012 | 52.866 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 251 | LEU | 0 | 0.038 | 0.026 | 54.653 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 252 | LYS | 1 | 0.907 | 0.948 | 56.830 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 253 | THR | 0 | -0.054 | -0.023 | 55.174 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 254 | LEU | 0 | 0.045 | 0.020 | 51.373 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 255 | GLN | 0 | -0.010 | 0.001 | 55.205 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 256 | GLN | 0 | -0.125 | -0.067 | 57.720 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 257 | CYS | 0 | -0.003 | 0.020 | 52.558 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 258 | PRO | 0 | -0.005 | 0.014 | 53.229 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 259 | GLU | -1 | -0.895 | -0.967 | 48.593 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 260 | GLN | 0 | -0.038 | -0.014 | 53.419 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 261 | ASP | -1 | -0.880 | -0.938 | 50.970 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 262 | LEU | 0 | 0.066 | 0.039 | 50.150 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 263 | ALA | 0 | -0.024 | 0.035 | 52.620 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 264 | GLU | -1 | -0.902 | -0.958 | 56.296 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 265 | ALA | 0 | 0.024 | 0.011 | 53.281 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 266 | SER | 0 | -0.056 | -0.099 | 54.695 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 267 | ASN | 0 | -0.004 | -0.002 | 56.261 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 268 | VAL | 0 | -0.013 | 0.000 | 57.585 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 269 | LEU | 0 | 0.001 | 0.006 | 54.336 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 270 | LEU | 0 | -0.050 | -0.030 | 58.105 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 271 | LEU | 0 | -0.015 | -0.018 | 60.520 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 272 | ARG | 1 | 0.881 | 0.956 | 58.633 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 273 | LEU | 0 | -0.043 | -0.017 | 57.705 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 274 | THR | 0 | -0.075 | -0.027 | 62.303 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |