![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: R5668
Calculation Name: 3IF8-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3IF8
Chain ID: A
UniProt ID: Q9H900
Base Structure: X-ray
Registration Date: 2023-06-19
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 | 265 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2969732.56341 |
---|---|
FMO2-HF: Nuclear repulsion | 2866076.557501 |
FMO2-HF: Total energy | -103656.005909 |
FMO2-MP2: Total energy | -103960.491281 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F021035/ligand_interaction/ligand_F021035.png)
Ligand Interaction
![ligand interaction](./Kdata/F021035/ligand_interaction/ligand_interaction_F021035.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:GLY)
Summations of interaction energy for
fragment #1(A:-4:GLY)
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. |
-5.752 | -2.995 | 0.3 | -1.385 | -1.674 | 0.006 |
Interaction energy analysis for fragmet #1(A:-4:GLY)
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 | LEU | 0 | -0.006 | -0.002 | 2.865 | -3.110 | -0.738 | 0.283 | -1.217 | -1.439 | 0.007 |
4 | A | -1 | GLY | 0 | -0.003 | 0.003 | 4.250 | -1.789 | -1.751 | -0.001 | -0.031 | -0.006 | 0.000 |
5 | A | 0 | SER | 0 | -0.043 | -0.032 | 6.395 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 1 | MET | 0 | 0.026 | 0.003 | 8.369 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 2 | TRP | 0 | 0.037 | 0.007 | 7.255 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 3 | GLU | -1 | -0.874 | -0.899 | 7.128 | 0.697 | 0.697 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 4 | ARG | 1 | 0.893 | 0.917 | 8.091 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 5 | LEU | 0 | 0.013 | 0.018 | 11.225 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 6 | ASN | 0 | 0.033 | 0.010 | 6.804 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 7 | CYS | 0 | -0.024 | -0.003 | 9.073 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 8 | ALA | 0 | 0.034 | 0.014 | 6.222 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 9 | ALA | 0 | 0.000 | -0.007 | 7.870 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 10 | GLU | -1 | -0.680 | -0.827 | 10.902 | 0.407 | 0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 11 | ASP | -1 | -0.774 | -0.884 | 9.179 | 0.984 | 0.984 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 12 | PHE | 0 | -0.029 | -0.012 | 9.177 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 13 | TYR | 0 | 0.053 | 0.025 | 10.763 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 14 | SER | 0 | 0.017 | 0.014 | 13.765 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 15 | ARG | 1 | 0.849 | 0.922 | 8.036 | -1.132 | -1.132 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 16 | LEU | 0 | 0.008 | 0.012 | 13.611 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 17 | LEU | 0 | 0.013 | 0.008 | 15.883 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 18 | GLN | 0 | -0.041 | -0.018 | 16.592 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 19 | LYS | 1 | 0.813 | 0.900 | 16.845 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 20 | PHE | 0 | 0.068 | 0.025 | 19.543 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 21 | ASN | 0 | 0.015 | 0.001 | 21.928 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 22 | GLU | -1 | -0.793 | -0.881 | 21.130 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 23 | GLU | -1 | -0.761 | -0.855 | 22.948 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 24 | LYS | 1 | 0.794 | 0.924 | 25.131 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 25 | LYS | 1 | 0.835 | 0.901 | 27.595 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 26 | GLY | 0 | 0.064 | 0.051 | 26.489 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 27 | ILE | 0 | -0.022 | -0.031 | 25.742 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 28 | ARG | 1 | 0.837 | 0.911 | 17.343 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 29 | LYS | 1 | 0.913 | 0.975 | 21.705 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 30 | ASP | -1 | -0.777 | -0.884 | 17.170 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 31 | PRO | 0 | -0.053 | -0.008 | 16.705 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 32 | PHE | 0 | 0.038 | 0.010 | 11.351 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 33 | LEU | 0 | 0.062 | 0.027 | 10.239 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 34 | TYR | 0 | -0.051 | -0.020 | 6.199 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 35 | GLU | -1 | -0.813 | -0.918 | 3.203 | -0.495 | -0.148 | 0.018 | -0.137 | -0.229 | -0.001 |
41 | A | 36 | ALA | 0 | -0.006 | 0.009 | 5.709 | -0.406 | -0.406 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 37 | ASP | -1 | -0.790 | -0.883 | 7.937 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 38 | VAL | 0 | -0.026 | 0.001 | 8.162 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 39 | GLN | 0 | -0.009 | -0.014 | 9.920 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 40 | VAL | 0 | 0.006 | -0.006 | 11.756 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 41 | GLN | 0 | 0.019 | 0.013 | 14.513 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 42 | LEU | 0 | -0.034 | -0.009 | 18.268 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 43 | ILE | 0 | -0.051 | -0.021 | 21.069 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 44 | SER | 0 | 0.017 | -0.035 | 24.489 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 45 | LYS | 1 | 0.829 | 0.884 | 27.336 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 46 | GLY | 0 | 0.059 | 0.034 | 30.919 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 47 | GLN | 0 | -0.042 | -0.001 | 24.605 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 48 | PRO | 0 | -0.002 | -0.021 | 28.557 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 49 | ASN | 0 | 0.065 | 0.034 | 26.500 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 50 | PRO | 0 | -0.026 | -0.022 | 23.611 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 51 | LEU | 0 | 0.038 | 0.025 | 23.256 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 52 | LYS | 1 | 0.878 | 0.946 | 27.041 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 53 | ASN | 0 | -0.071 | -0.032 | 29.308 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 54 | ILE | 0 | -0.061 | -0.029 | 26.220 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 55 | LEU | 0 | -0.012 | 0.014 | 27.674 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 56 | ASN | 0 | -0.031 | -0.025 | 31.777 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 57 | GLU | -1 | -0.833 | -0.916 | 30.719 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 58 | ASN | 0 | -0.036 | -0.033 | 30.109 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 59 | ASP | -1 | -0.880 | -0.929 | 28.333 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 60 | ILE | 0 | -0.058 | -0.031 | 24.543 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 61 | VAL | 0 | 0.014 | 0.013 | 22.331 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 62 | PHE | 0 | -0.010 | -0.023 | 17.458 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 63 | ILE | 0 | -0.010 | -0.003 | 18.705 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 64 | VAL | 0 | -0.009 | -0.010 | 12.295 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 65 | GLU | -1 | -0.810 | -0.909 | 14.367 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 66 | LYS | 1 | 0.883 | 0.926 | 12.996 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 67 | VAL | 0 | -0.019 | -0.011 | 12.291 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 68 | PRO | 0 | -0.013 | 0.003 | 14.759 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 97 | GLY | 0 | 0.033 | 0.017 | 24.922 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 98 | PRO | 0 | -0.062 | -0.035 | 21.083 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 99 | LEU | 0 | -0.009 | 0.005 | 17.643 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 100 | ALA | 0 | 0.000 | 0.002 | 17.255 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 101 | LEU | 0 | -0.016 | -0.011 | 11.406 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 102 | PRO | 0 | 0.047 | 0.016 | 12.819 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 103 | VAL | 0 | 0.017 | 0.026 | 13.923 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 104 | GLY | 0 | -0.003 | -0.005 | 13.987 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 105 | LYS | 1 | 0.830 | 0.898 | 5.168 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 106 | ALA | 0 | 0.028 | 0.007 | 10.686 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 107 | ARG | 1 | 0.986 | 0.977 | 13.174 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 108 | GLN | 0 | 0.026 | 0.019 | 7.062 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 109 | LEU | 0 | -0.014 | 0.006 | 7.855 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 110 | ILE | 0 | 0.028 | 0.029 | 11.085 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 111 | GLY | 0 | 0.029 | 0.026 | 13.333 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 112 | LEU | 0 | -0.008 | -0.015 | 7.339 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 113 | TYR | 0 | -0.017 | -0.031 | 11.894 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 114 | THR | 0 | -0.002 | 0.000 | 14.850 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 115 | MET | 0 | -0.072 | -0.041 | 11.535 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 116 | ALA | 0 | 0.019 | 0.006 | 13.930 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 117 | HIS | 1 | 0.820 | 0.905 | 15.936 | -0.359 | -0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 118 | ASN | 0 | -0.001 | 0.016 | 18.975 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 119 | PRO | 0 | 0.034 | 0.013 | 20.828 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 120 | ASN | 0 | -0.032 | -0.021 | 22.902 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 121 | MET | 0 | -0.052 | -0.009 | 13.491 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 122 | THR | 0 | -0.017 | -0.014 | 18.791 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 123 | HIS | 0 | -0.020 | 0.001 | 17.181 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 124 | LEU | 0 | -0.045 | -0.042 | 14.580 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 125 | LYS | 1 | 0.755 | 0.867 | 10.044 | -0.892 | -0.892 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 126 | ILE | 0 | -0.071 | -0.027 | 16.065 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 127 | ASN | 0 | 0.009 | 0.003 | 18.998 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 128 | LEU | 0 | -0.003 | 0.000 | 22.624 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 129 | PRO | 0 | 0.004 | 0.003 | 23.159 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 130 | VAL | 0 | 0.011 | 0.008 | 19.531 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 131 | THR | 0 | -0.009 | -0.005 | 22.230 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 132 | ALA | 0 | 0.030 | 0.002 | 22.136 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 133 | LEU | 0 | -0.054 | -0.027 | 17.979 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 134 | PRO | 0 | 0.022 | 0.010 | 21.283 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 135 | PRO | 0 | 0.054 | 0.051 | 20.875 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 136 | LEU | 0 | -0.049 | -0.007 | 14.507 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 137 | TRP | 0 | 0.030 | 0.008 | 18.863 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 138 | VAL | 0 | -0.020 | -0.017 | 13.963 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 139 | ARG | 1 | 0.893 | 0.948 | 17.102 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 140 | CYS | 0 | -0.057 | -0.024 | 17.185 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 141 | ASP | -1 | -0.795 | -0.898 | 18.214 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 142 | SER | 0 | -0.031 | -0.009 | 20.020 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 143 | SER | 0 | -0.047 | -0.038 | 18.900 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 144 | ASP | -1 | -0.822 | -0.891 | 20.539 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 145 | PRO | 0 | 0.008 | -0.011 | 22.279 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 146 | GLU | -1 | -0.929 | -0.956 | 24.797 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 147 | GLY | 0 | -0.039 | -0.013 | 24.511 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 148 | THR | 0 | -0.056 | -0.065 | 20.724 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 149 | CYS | 0 | -0.066 | -0.034 | 21.658 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 150 | TRP | 0 | 0.028 | 0.000 | 20.380 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 151 | LEU | 0 | -0.002 | 0.004 | 16.589 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 152 | GLY | 0 | 0.027 | 0.003 | 19.484 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 153 | ALA | 0 | -0.038 | -0.011 | 18.622 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 154 | GLU | -1 | -0.828 | -0.898 | 20.550 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 155 | LEU | 0 | -0.021 | -0.005 | 21.172 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 156 | ILE | 0 | 0.012 | 0.017 | 24.693 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 157 | THR | 0 | 0.006 | -0.021 | 27.522 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 158 | THR | 0 | 0.020 | 0.014 | 29.813 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 159 | ASN | 0 | -0.020 | -0.025 | 33.073 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 160 | ASN | 0 | -0.021 | -0.018 | 29.817 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 161 | SER | 0 | -0.011 | 0.012 | 29.367 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 162 | ILE | 0 | 0.018 | 0.003 | 23.048 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 163 | THR | 0 | -0.055 | -0.015 | 27.150 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 164 | GLY | 0 | 0.034 | 0.021 | 25.323 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 165 | ILE | 0 | -0.028 | -0.013 | 20.725 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 166 | VAL | 0 | 0.012 | 0.022 | 24.076 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 167 | LEU | 0 | -0.027 | -0.027 | 19.534 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 168 | TYR | 0 | -0.041 | -0.033 | 22.767 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 169 | VAL | 0 | -0.004 | -0.016 | 22.052 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 170 | VAL | 0 | 0.024 | 0.019 | 23.717 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 171 | SER | 0 | 0.016 | 0.035 | 24.644 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 172 | CYS | 0 | -0.012 | -0.007 | 26.688 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 173 | LYS | 1 | 0.842 | 0.899 | 28.010 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 174 | ALA | 0 | 0.022 | 0.010 | 31.867 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 175 | ASP | -1 | -0.798 | -0.884 | 34.638 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 176 | LYS | 1 | 0.922 | 0.967 | 37.987 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 177 | ASN | 0 | -0.092 | -0.057 | 40.950 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 178 | TYR | 0 | 0.037 | 0.020 | 39.794 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 179 | SER | 0 | -0.021 | -0.022 | 40.328 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 180 | VAL | 0 | 0.002 | 0.005 | 39.304 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 181 | ASN | 0 | 0.033 | 0.013 | 41.563 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 182 | LEU | 0 | 0.086 | 0.050 | 42.236 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 183 | GLU | -1 | -0.746 | -0.877 | 42.697 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 184 | ASN | 0 | -0.035 | -0.017 | 40.969 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 185 | LEU | 0 | 0.022 | 0.017 | 36.827 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 186 | LYS | 1 | 0.955 | 0.993 | 38.586 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 187 | ASN | 0 | -0.028 | -0.021 | 40.508 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 188 | LEU | 0 | -0.040 | -0.007 | 33.506 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 189 | HIS | 0 | 0.026 | 0.005 | 34.323 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 190 | LYS | 1 | 0.836 | 0.900 | 36.698 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 191 | LYS | 1 | 0.947 | 0.973 | 37.986 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 192 | ARG | 1 | 0.909 | 0.968 | 27.409 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 193 | HIS | 0 | -0.003 | -0.010 | 30.593 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 194 | HIS | 0 | -0.017 | 0.007 | 34.790 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 195 | LEU | 0 | -0.004 | 0.008 | 36.829 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 196 | SER | 0 | 0.010 | -0.002 | 40.325 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 197 | THR | 0 | -0.027 | -0.017 | 43.239 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 198 | VAL | 0 | 0.016 | 0.001 | 40.061 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 199 | THR | 0 | 0.011 | 0.012 | 41.860 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 200 | SER | 0 | 0.016 | -0.004 | 40.784 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 201 | LYS | 1 | 0.920 | 0.974 | 38.447 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 202 | GLY | 0 | 0.015 | 0.016 | 40.145 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 203 | PHE | 0 | -0.052 | -0.045 | 37.017 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 204 | ALA | 0 | 0.022 | 0.020 | 40.612 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 205 | GLN | 0 | -0.059 | -0.040 | 36.252 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 206 | TYR | 0 | 0.008 | 0.009 | 40.971 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 207 | GLU | -1 | -0.796 | -0.891 | 39.321 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 208 | LEU | 0 | -0.034 | -0.020 | 42.717 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 209 | PHE | 0 | -0.016 | -0.007 | 43.900 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 210 | LYS | 1 | 0.815 | 0.889 | 37.915 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 211 | SER | 0 | -0.010 | -0.005 | 40.374 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 222 | GLN | 0 | 0.058 | 0.036 | 37.328 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 223 | THR | 0 | -0.067 | -0.038 | 38.609 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 224 | ALA | 0 | 0.024 | 0.014 | 38.310 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 225 | ILE | 0 | -0.018 | -0.009 | 40.314 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 226 | ALA | 0 | 0.022 | 0.021 | 39.812 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 227 | LEU | 0 | -0.001 | -0.001 | 41.893 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 228 | ASP | -1 | -0.740 | -0.859 | 37.847 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 229 | ILE | 0 | -0.011 | -0.015 | 41.354 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 230 | SER | 0 | -0.026 | -0.007 | 41.070 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 231 | TRP | 0 | 0.012 | 0.001 | 43.042 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 232 | SER | 0 | -0.038 | -0.028 | 43.696 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 233 | PRO | 0 | -0.021 | 0.003 | 45.442 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 234 | VAL | 0 | -0.013 | -0.011 | 42.803 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 235 | ASP | -1 | -0.910 | -0.938 | 45.930 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 236 | GLU | -1 | -0.860 | -0.941 | 47.784 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 237 | ILE | 0 | -0.069 | -0.043 | 43.169 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 238 | LEU | 0 | -0.019 | -0.031 | 43.317 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 239 | GLN | 0 | -0.007 | 0.006 | 45.501 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 240 | ILE | 0 | 0.013 | 0.008 | 47.067 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 241 | PRO | 0 | -0.019 | -0.003 | 45.974 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 242 | PRO | 0 | 0.028 | 0.032 | 48.308 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 243 | LEU | 0 | 0.033 | 0.001 | 50.459 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 244 | SER | 0 | -0.021 | 0.001 | 51.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 245 | SER | 0 | -0.047 | -0.037 | 46.531 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 246 | THR | 0 | -0.029 | -0.005 | 43.503 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 247 | ALA | 0 | 0.010 | -0.013 | 44.005 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 248 | THR | 0 | -0.013 | -0.011 | 40.442 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 249 | LEU | 0 | 0.017 | 0.008 | 42.628 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 250 | ASN | 0 | -0.019 | 0.012 | 37.849 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 251 | ILE | 0 | 0.009 | 0.006 | 40.133 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 252 | LYS | 1 | 0.952 | 0.975 | 32.927 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 264 | HIS | 0 | 0.052 | 0.020 | 48.860 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 265 | LEU | 0 | 0.007 | 0.028 | 46.726 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 266 | TYR | 0 | 0.044 | 0.001 | 50.303 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 267 | ARG | 1 | 0.891 | 0.934 | 53.214 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 268 | GLU | -1 | -0.871 | -0.940 | 54.879 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 269 | LEU | 0 | 0.010 | 0.013 | 48.598 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 270 | LYS | 1 | 0.893 | 0.926 | 49.444 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 271 | PHE | 0 | 0.018 | 0.006 | 51.027 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 272 | LEU | 0 | 0.029 | 0.017 | 51.113 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 273 | LEU | 0 | -0.013 | -0.012 | 45.770 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 274 | VAL | 0 | -0.004 | 0.006 | 48.479 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 275 | LEU | 0 | -0.006 | 0.002 | 50.351 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 276 | ALA | 0 | -0.023 | -0.003 | 47.803 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 277 | ASP | -1 | -0.805 | -0.885 | 44.075 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 278 | GLY | 0 | 0.061 | 0.048 | 46.957 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 279 | LEU | 0 | -0.070 | -0.037 | 49.780 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 280 | ARG | 1 | 0.735 | 0.838 | 41.802 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 281 | THR | 0 | -0.049 | -0.043 | 43.853 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 282 | GLY | 0 | 0.007 | 0.016 | 46.510 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 283 | VAL | 0 | -0.051 | -0.019 | 47.037 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 284 | THR | 0 | -0.006 | -0.007 | 48.915 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 285 | GLU | -1 | -0.899 | -0.941 | 47.975 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 286 | TRP | 0 | -0.039 | -0.044 | 51.332 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 287 | LEU | 0 | -0.034 | -0.010 | 51.864 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 288 | GLU | -1 | -0.888 | -0.937 | 55.576 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 289 | PRO | 0 | -0.010 | 0.007 | 58.644 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 290 | LEU | 0 | -0.025 | -0.030 | 59.358 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 291 | GLU | -1 | -0.889 | -0.929 | 63.294 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 292 | ALA | 0 | -0.013 | -0.011 | 66.806 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 293 | LYS | 1 | 0.786 | 0.890 | 69.556 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 294 | SER | 0 | -0.019 | -0.052 | 67.550 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 295 | ALA | 0 | 0.024 | -0.013 | 64.854 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 296 | VAL | 0 | 0.006 | 0.001 | 67.007 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 297 | GLU | -1 | -0.814 | -0.866 | 69.961 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 298 | LEU | 0 | 0.017 | 0.013 | 67.121 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 299 | VAL | 0 | -0.013 | -0.002 | 67.950 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 300 | GLN | 0 | -0.017 | -0.016 | 70.865 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 301 | GLU | -1 | -0.835 | -0.898 | 73.785 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 302 | PHE | 0 | 0.002 | -0.004 | 70.304 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 303 | LEU | 0 | -0.002 | -0.008 | 72.909 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 304 | ASN | 0 | -0.001 | -0.001 | 75.720 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 305 | ASP | -1 | -0.877 | -0.949 | 77.072 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 306 | LEU | 0 | -0.010 | 0.010 | 73.299 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 307 | ASN | 0 | -0.059 | -0.013 | 77.936 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 308 | LYS | 1 | 0.804 | 0.910 | 80.787 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 309 | LEU | 0 | -0.045 | -0.019 | 80.765 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |