![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: Z6JKN
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 | 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 | 243 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3034788.08698 |
---|---|
FMO2-HF: Nuclear repulsion | 2938293.365154 |
FMO2-HF: Total energy | -96494.721826 |
FMO2-MP2: Total energy | -96773.057495 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F030431/ligand_interaction/ligand_F030431.png)
Ligand Interaction
![ligand interaction](./Kdata/F030431/ligand_interaction/ligand_interaction_F030431.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. |
-2.453 | -0.099 | 0 | -1.245 | -1.109 | 0.004 |
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 | 0.004 | 0.006 | 3.690 | -2.123 | 0.231 | 0.000 | -1.245 | -1.109 | 0.004 |
4 | A | 35 | THR | 0 | 0.056 | 0.030 | 6.278 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 36 | SER | 0 | 0.026 | 0.006 | 7.976 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 37 | ASN | 0 | 0.016 | -0.008 | 11.064 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 38 | ASP | -1 | -0.771 | -0.854 | 13.118 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 39 | ILE | 0 | 0.006 | 0.014 | 8.679 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 40 | LEU | 0 | 0.019 | 0.011 | 6.722 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 41 | ARG | 1 | 0.731 | 0.830 | 10.327 | 0.395 | 0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 42 | PHE | 0 | -0.008 | -0.007 | 12.097 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 43 | ASP | -1 | -0.874 | -0.944 | 8.042 | -0.459 | -0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 44 | LYS | 1 | 0.806 | 0.906 | 11.078 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 45 | ALA | 0 | -0.031 | -0.028 | 13.323 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 46 | TYR | 0 | -0.046 | -0.020 | 13.233 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 47 | ASP | -1 | -0.891 | -0.940 | 11.584 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 48 | GLU | -1 | -0.945 | -0.985 | 14.909 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 49 | ASN | 0 | -0.050 | -0.020 | 17.964 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 50 | ASP | -1 | -0.846 | -0.909 | 18.947 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 51 | VAL | 0 | 0.018 | -0.002 | 20.585 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 52 | GLN | 0 | -0.034 | -0.014 | 23.474 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 53 | GLU | -1 | -0.731 | -0.839 | 17.699 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 54 | PHE | 0 | 0.054 | 0.021 | 16.562 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 55 | VAL | 0 | -0.008 | 0.002 | 20.715 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 56 | ASN | 0 | -0.061 | -0.036 | 21.703 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 57 | LEU | 0 | -0.024 | -0.001 | 16.463 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 58 | CYS | 0 | -0.067 | -0.017 | 20.332 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 59 | SER | 0 | -0.064 | -0.039 | 22.906 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 60 | SER | 0 | 0.002 | -0.026 | 18.393 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 61 | THR | 0 | 0.004 | -0.009 | 20.625 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 62 | CYS | 0 | -0.064 | -0.007 | 14.664 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 63 | GLU | -1 | -0.939 | -0.968 | 16.834 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 64 | ILE | 0 | -0.029 | -0.012 | 13.300 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 65 | GLU | -1 | -0.922 | -0.953 | 9.843 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 66 | LYS | 1 | 0.702 | 0.836 | 14.156 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 67 | LEU | 0 | 0.049 | 0.022 | 15.321 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 68 | GLU | -1 | -0.917 | -0.936 | 13.894 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 69 | ASP | -1 | -0.887 | -0.943 | 17.139 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 70 | ARG | 1 | 0.813 | 0.881 | 20.096 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 71 | MET | 0 | 0.025 | 0.019 | 18.530 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 72 | HIS | 0 | 0.035 | 0.020 | 21.957 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 73 | PRO | 0 | 0.015 | 0.015 | 25.767 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 74 | TRP | 0 | -0.001 | -0.010 | 28.956 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 75 | ALA | 0 | -0.008 | -0.004 | 26.638 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 76 | ALA | 0 | -0.009 | -0.015 | 26.415 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 77 | ASP | -1 | -0.809 | -0.902 | 21.083 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 78 | PRO | 0 | -0.047 | -0.034 | 19.125 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 79 | LYS | 1 | 0.862 | 0.916 | 19.065 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 80 | THR | 0 | -0.009 | -0.003 | 18.114 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 81 | ILE | 0 | 0.049 | 0.025 | 13.256 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 82 | GLY | 0 | 0.009 | 0.033 | 17.369 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 83 | ALA | 0 | -0.009 | -0.007 | 21.114 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 84 | LEU | 0 | 0.029 | 0.028 | 14.572 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 85 | SER | 0 | 0.015 | -0.012 | 18.581 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 86 | ALA | 0 | 0.012 | -0.004 | 19.854 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 87 | THR | 0 | -0.033 | -0.031 | 20.786 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 88 | GLN | 0 | 0.012 | 0.010 | 16.908 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 89 | LEU | 0 | -0.011 | -0.006 | 20.855 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 90 | ALA | 0 | 0.001 | 0.002 | 24.048 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 91 | ILE | 0 | 0.002 | 0.008 | 20.829 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 92 | LEU | 0 | -0.012 | 0.016 | 22.035 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 93 | ALA | 0 | 0.007 | -0.007 | 25.277 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 94 | SER | 0 | -0.083 | -0.046 | 26.842 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 95 | LYS | 1 | 0.881 | 0.943 | 24.530 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 96 | GLU | -1 | -0.790 | -0.889 | 29.395 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 97 | ASN | 0 | -0.098 | -0.048 | 28.771 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 98 | GLU | -1 | -0.862 | -0.923 | 27.585 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 99 | PRO | 0 | 0.048 | 0.022 | 30.763 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 100 | HIS | 0 | -0.052 | -0.028 | 27.500 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 101 | TYR | 0 | 0.032 | -0.002 | 25.114 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 102 | LYS | 1 | 0.826 | 0.907 | 29.318 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 103 | ASP | -1 | -0.795 | -0.862 | 32.062 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 104 | ALA | 0 | 0.012 | 0.005 | 28.744 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 105 | ILE | 0 | 0.019 | 0.000 | 26.680 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 106 | ARG | 1 | 0.695 | 0.811 | 29.147 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 107 | GLU | -1 | -0.881 | -0.931 | 32.620 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 108 | ALA | 0 | 0.022 | 0.029 | 27.337 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 109 | ASN | 0 | -0.017 | -0.019 | 28.784 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 110 | GLY | 0 | 0.065 | 0.029 | 28.615 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 111 | ILE | 0 | -0.015 | -0.008 | 29.405 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 112 | ALA | 0 | 0.039 | 0.022 | 32.681 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 113 | VAL | 0 | -0.030 | -0.005 | 26.646 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 114 | PHE | 0 | 0.033 | 0.007 | 26.144 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 115 | ILE | 0 | 0.018 | 0.005 | 30.275 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 116 | ASN | 0 | -0.023 | -0.007 | 29.951 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 117 | LEU | 0 | -0.002 | 0.000 | 25.692 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 118 | LEU | 0 | -0.035 | -0.017 | 29.739 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 119 | LYS | 1 | 0.821 | 0.917 | 32.790 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 120 | SER | 0 | -0.048 | -0.010 | 28.619 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 121 | HIS | 0 | -0.046 | -0.037 | 30.666 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 122 | GLU | -1 | -0.850 | -0.896 | 25.646 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 123 | LEU | 0 | 0.033 | 0.002 | 27.966 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 124 | ASP | -1 | -0.743 | -0.859 | 23.109 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 125 | ARG | 1 | 0.822 | 0.897 | 22.234 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 126 | VAL | 0 | -0.020 | 0.002 | 26.561 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 127 | HIS | 0 | 0.042 | 0.005 | 28.166 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 128 | ALA | 0 | 0.051 | 0.035 | 24.877 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 129 | ALA | 0 | -0.012 | -0.001 | 26.819 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 130 | VAL | 0 | 0.000 | -0.009 | 29.411 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 131 | VAL | 0 | -0.004 | 0.003 | 27.937 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 132 | ALA | 0 | 0.029 | 0.023 | 27.494 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 133 | LEU | 0 | -0.034 | -0.031 | 29.351 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 134 | SER | 0 | -0.006 | -0.001 | 32.456 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 135 | PHE | 0 | 0.058 | 0.024 | 28.918 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 136 | LEU | 0 | -0.040 | -0.012 | 29.958 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 137 | SER | 0 | -0.030 | -0.023 | 33.522 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 138 | VAL | 0 | -0.004 | 0.007 | 35.831 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 139 | ASP | -1 | -0.888 | -0.941 | 37.018 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 140 | ASN | 0 | -0.037 | -0.033 | 36.573 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 141 | VAL | 0 | 0.065 | 0.022 | 38.990 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 142 | LYS | 1 | 0.898 | 0.948 | 38.448 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 143 | ASN | 0 | -0.026 | -0.019 | 34.145 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 144 | CYS | 0 | -0.004 | 0.005 | 37.788 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 145 | ILE | 0 | 0.024 | 0.017 | 40.505 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 146 | CYS | 0 | -0.012 | 0.002 | 37.206 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 147 | MET | 0 | -0.039 | -0.011 | 34.838 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 148 | PHE | 0 | -0.021 | 0.002 | 38.770 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 149 | GLU | -1 | -0.898 | -0.955 | 42.291 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 150 | SER | 0 | -0.048 | -0.020 | 37.320 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 151 | GLY | 0 | -0.028 | -0.013 | 38.880 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 152 | ALA | 0 | 0.021 | -0.006 | 37.908 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 153 | LEU | 0 | 0.021 | 0.008 | 39.031 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 154 | PRO | 0 | 0.008 | 0.003 | 41.754 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 155 | TYR | 0 | -0.001 | 0.006 | 36.977 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 156 | LEU | 0 | 0.036 | 0.021 | 36.152 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 157 | ILE | 0 | 0.021 | 0.007 | 39.269 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 158 | SER | 0 | -0.043 | -0.028 | 39.831 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 159 | GLY | 0 | 0.028 | 0.009 | 38.043 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 160 | MET | 0 | -0.031 | -0.007 | 38.707 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 161 | LYS | 1 | 0.899 | 0.954 | 41.571 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 162 | SER | 0 | -0.016 | 0.008 | 36.215 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 163 | ASN | 0 | 0.023 | 0.000 | 39.165 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 164 | ILE | 0 | -0.030 | 0.003 | 32.572 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 165 | ASP | -1 | -0.797 | -0.891 | 36.668 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 166 | GLY | 0 | 0.057 | 0.026 | 35.097 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 167 | MET | 0 | -0.041 | -0.006 | 33.975 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 168 | LYS | 1 | 0.865 | 0.938 | 35.449 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 169 | ALA | 0 | 0.085 | 0.044 | 38.615 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 170 | ALA | 0 | 0.028 | 0.022 | 34.899 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 171 | CYS | 0 | -0.063 | -0.016 | 36.707 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 172 | ALA | 0 | 0.031 | 0.016 | 38.545 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 173 | GLN | 0 | 0.026 | 0.020 | 39.111 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 174 | THR | 0 | -0.023 | -0.029 | 36.708 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 175 | CYS | 0 | -0.094 | -0.057 | 39.249 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 176 | ARG | 1 | 0.853 | 0.900 | 42.421 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 177 | ASN | 0 | 0.003 | -0.011 | 39.151 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 178 | ILE | 0 | -0.024 | -0.002 | 39.487 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 179 | PHE | 0 | -0.028 | -0.025 | 43.372 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 180 | VAL | 0 | -0.018 | -0.016 | 45.828 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 181 | LEU | 0 | -0.022 | 0.008 | 43.854 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 182 | ASP | -1 | -0.807 | -0.907 | 48.331 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 183 | LYS | 1 | 0.881 | 0.950 | 50.969 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 184 | LYS | 1 | 0.871 | 0.921 | 51.262 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 185 | TYR | 0 | -0.005 | -0.008 | 45.248 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 186 | LYS | 1 | 0.854 | 0.941 | 48.903 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 187 | LYS | 1 | 0.847 | 0.919 | 51.069 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 188 | GLU | -1 | -0.811 | -0.883 | 47.644 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 189 | PHE | 0 | 0.055 | 0.016 | 45.012 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 190 | LEU | 0 | -0.014 | -0.002 | 48.623 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 191 | LYS | 1 | 0.780 | 0.877 | 50.125 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 192 | LEU | 0 | -0.056 | -0.028 | 45.289 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 193 | GLY | 0 | 0.002 | 0.006 | 48.082 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 194 | GLY | 0 | 0.020 | -0.007 | 47.062 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 195 | ILE | 0 | 0.030 | 0.012 | 47.923 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 196 | THR | 0 | -0.005 | -0.003 | 50.644 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 197 | GLN | 0 | -0.018 | -0.001 | 45.582 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 198 | LEU | 0 | 0.049 | 0.019 | 45.769 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 199 | VAL | 0 | 0.002 | 0.000 | 48.309 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 200 | ASN | 0 | -0.027 | -0.027 | 48.277 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 201 | LEU | 0 | -0.048 | -0.020 | 43.665 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 202 | LEU | 0 | -0.019 | 0.009 | 47.412 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 203 | GLU | -1 | -0.812 | -0.887 | 49.857 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 204 | LEU | 0 | 0.035 | 0.026 | 48.795 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 205 | PRO | 0 | -0.003 | -0.009 | 45.636 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 206 | SER | 0 | -0.028 | -0.032 | 47.871 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 207 | ASN | 0 | -0.066 | -0.023 | 47.745 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 208 | TYR | 0 | -0.014 | -0.014 | 48.072 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 209 | ASP | -1 | -0.818 | -0.872 | 47.633 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 210 | ASP | -1 | -0.872 | -0.952 | 48.797 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 211 | SER | 0 | -0.124 | -0.070 | 46.974 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 212 | GLN | 0 | -0.085 | -0.052 | 42.995 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 213 | PRO | 0 | 0.018 | 0.017 | 43.702 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 214 | LEU | 0 | -0.042 | -0.011 | 45.230 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 215 | TYR | 0 | 0.028 | 0.006 | 41.190 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 216 | THR | 0 | 0.023 | -0.016 | 41.898 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 217 | GLN | 0 | -0.012 | -0.003 | 44.207 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 218 | LEU | 0 | 0.013 | 0.003 | 47.452 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 219 | GLU | -1 | -0.880 | -0.943 | 41.578 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 220 | ALA | 0 | -0.036 | -0.016 | 46.237 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 221 | ILE | 0 | -0.018 | -0.006 | 48.023 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 222 | TYR | 0 | 0.044 | 0.020 | 47.881 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 223 | HIS | 0 | -0.023 | -0.025 | 43.237 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 224 | LEU | 0 | -0.031 | -0.026 | 48.260 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 225 | GLU | -1 | -0.837 | -0.912 | 51.685 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 226 | ASP | -1 | -0.783 | -0.871 | 48.448 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 227 | PHE | 0 | -0.072 | -0.023 | 50.231 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 228 | ILE | 0 | -0.019 | -0.017 | 52.121 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 229 | LEU | 0 | -0.004 | 0.004 | 55.006 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 230 | ASN | 0 | -0.078 | -0.056 | 54.709 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 231 | ASP | -1 | -0.925 | -0.962 | 53.517 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 232 | GLY | 0 | -0.017 | -0.007 | 55.644 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 233 | ASP | -1 | -0.926 | -0.947 | 58.329 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 234 | GLU | -1 | -0.854 | -0.929 | 58.935 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 235 | ILE | 0 | -0.010 | 0.007 | 57.512 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 236 | PRO | 0 | 0.049 | 0.011 | 60.263 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 237 | GLU | -1 | -0.825 | -0.919 | 58.381 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 238 | PHE | 0 | -0.012 | -0.017 | 55.101 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 239 | LEU | 0 | 0.037 | 0.035 | 57.890 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 240 | GLU | -1 | -0.804 | -0.909 | 60.159 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 241 | ALA | 0 | -0.039 | -0.007 | 56.835 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 242 | VAL | 0 | 0.039 | 0.026 | 54.734 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 243 | LYS | 1 | 0.838 | 0.950 | 57.253 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 244 | ASN | 0 | -0.118 | -0.052 | 60.327 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 245 | SER | 0 | -0.027 | -0.033 | 55.896 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 246 | ASN | 0 | -0.021 | -0.018 | 54.684 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 247 | SER | 0 | 0.004 | 0.000 | 55.865 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 248 | ILE | 0 | 0.055 | 0.022 | 56.846 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 249 | LYS | 1 | 0.769 | 0.881 | 55.105 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 250 | ASN | 0 | -0.004 | -0.027 | 53.364 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 251 | LEU | 0 | 0.048 | 0.033 | 54.770 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 252 | LYS | 1 | 0.906 | 0.954 | 57.163 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 253 | THR | 0 | -0.049 | -0.015 | 55.861 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 254 | LEU | 0 | 0.038 | 0.008 | 51.667 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 255 | GLN | 0 | -0.021 | -0.005 | 55.297 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 256 | GLN | 0 | -0.120 | -0.064 | 57.784 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 257 | CYS | 0 | 0.007 | 0.030 | 53.274 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 258 | PRO | 0 | -0.006 | 0.005 | 53.229 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 259 | GLU | -1 | -0.849 | -0.941 | 48.443 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 260 | GLN | 0 | -0.030 | -0.021 | 53.181 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 261 | ASP | -1 | -0.900 | -0.948 | 51.020 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 262 | LEU | 0 | 0.036 | 0.021 | 50.018 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 263 | ALA | 0 | -0.014 | 0.014 | 52.567 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 264 | GLU | -1 | -0.837 | -0.928 | 56.277 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 265 | ALA | 0 | 0.012 | 0.012 | 53.393 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 266 | SER | 0 | -0.044 | -0.049 | 54.759 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 267 | ASN | 0 | -0.043 | -0.029 | 56.533 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 268 | VAL | 0 | -0.009 | -0.001 | 57.805 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 269 | LEU | 0 | 0.014 | 0.012 | 54.377 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 270 | LEU | 0 | -0.036 | -0.025 | 58.183 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 271 | LEU | 0 | -0.035 | -0.021 | 60.733 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 272 | ARG | 1 | 0.786 | 0.889 | 58.042 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 273 | LEU | 0 | -0.032 | -0.012 | 57.739 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 274 | THR | 0 | -0.088 | -0.044 | 62.327 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |