
FMODB ID: 9LG92
Calculation Name: 5C8J-I-Xray540
Preferred Name:
Target Type:
Ligand Name: dodecyl-beta-d-maltoside
ligand 3-letter code: LMT
PDB ID: 5C8J
Chain ID: I
UniProt ID: Q57904
Base Structure: X-ray
Registration Date: 2025-07-11
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
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 | 252 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1055709.200177 |
---|---|
FMO2-HF: Nuclear repulsion | 1003486.124886 |
FMO2-HF: Total energy | -52223.075292 |
FMO2-MP2: Total energy | -52378.835599 |
3D Structure
Ligand structure

Ligand Interaction

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(I:5:ILE)
Summations of interaction energy for
fragment #1(I:5:ILE)
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. |
-8.463 | -4.572 | 1.288 | -2.326 | -2.854 | 0.016 |
Interaction energy analysis for fragmet #1(I:5:ILE)
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]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4 | I | 6 | PHE | 0 | -0.059 | 0.091 | 4.194 | -1.215 | -0.876 | 0.000 | -0.099 | -0.239 | 0.000 |
5 | I | 7 | ASP | 0 | 0.123 | -0.052 | 3.156 | -1.310 | 0.114 | 0.026 | -0.692 | -0.759 | 0.003 |
6 | I | 7 | ASP | -1 | -0.907 | -0.808 | 3.789 | 3.532 | 3.870 | 0.008 | -0.131 | -0.215 | 0.001 |
7 | I | 8 | ILE | 0 | 0.089 | -0.092 | 3.527 | -3.691 | -2.820 | 0.022 | -0.455 | -0.438 | 0.004 |
8 | I | 8 | ILE | 0 | -0.049 | 0.118 | 2.667 | -1.007 | -0.276 | 1.234 | -0.866 | -1.100 | 0.008 |
9 | I | 9 | TYR | 0 | 0.095 | -0.069 | 4.213 | -1.166 | -1.020 | -0.001 | -0.072 | -0.073 | 0.000 |
10 | I | 9 | TYR | 0 | -0.124 | 0.043 | 4.719 | -0.287 | -0.245 | -0.001 | -0.011 | -0.030 | 0.000 |
11 | I | 10 | TYR | 0 | 0.056 | -0.091 | 5.963 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | I | 10 | TYR | 0 | -0.127 | 0.054 | 8.006 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | I | 11 | LYS | 0 | 0.145 | -0.067 | 8.323 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | I | 11 | LYS | 1 | 0.772 | 1.006 | 7.841 | -2.818 | -2.818 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | I | 12 | THR | 0 | 0.014 | -0.086 | 8.941 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | I | 12 | THR | 0 | -0.072 | 0.033 | 8.121 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | I | 13 | LEU | 0 | 0.042 | -0.098 | 10.428 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | I | 13 | LEU | 0 | -0.054 | 0.111 | 10.617 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | I | 14 | ASP | 0 | 0.087 | -0.093 | 12.167 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | I | 14 | ASP | -1 | -0.855 | -0.804 | 12.053 | 0.575 | 0.575 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | I | 15 | ALA | 0 | 0.101 | -0.103 | 13.732 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | I | 15 | ALA | 0 | -0.066 | 0.118 | 14.437 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | I | 16 | ILE | 0 | 0.065 | -0.088 | 15.275 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | I | 16 | ILE | 0 | -0.108 | 0.084 | 14.318 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | I | 17 | PHE | 0 | 0.079 | -0.092 | 16.508 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | I | 17 | PHE | 0 | -0.094 | 0.084 | 15.983 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | I | 18 | MET | 0 | 0.075 | -0.116 | 17.879 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | I | 18 | MET | 0 | -0.075 | 0.119 | 17.398 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | I | 19 | PRO | 0 | -0.023 | -0.136 | 19.611 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | I | 20 | ILE | 0 | 0.043 | 0.007 | 22.021 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | I | 20 | ILE | 0 | -0.076 | 0.100 | 20.947 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | I | 21 | ILE | 0 | 0.083 | -0.100 | 20.643 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | I | 21 | ILE | 0 | -0.087 | 0.091 | 17.439 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | I | 22 | LYS | 0 | 0.082 | -0.087 | 22.045 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | I | 22 | LYS | 1 | 0.874 | 1.058 | 22.563 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | I | 23 | VAL | 0 | 0.027 | -0.105 | 24.698 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | I | 23 | VAL | 0 | -0.081 | 0.100 | 26.598 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | I | 24 | LEU | 0 | 0.110 | -0.086 | 26.105 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | I | 24 | LEU | 0 | -0.108 | 0.100 | 24.800 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | I | 25 | HIS | 0 | 0.145 | -0.077 | 26.472 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | I | 25 | HIS | 0 | -0.119 | 0.096 | 29.643 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | I | 26 | PRO | 0 | 0.039 | -0.082 | 24.336 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | I | 27 | ALA | 0 | 0.151 | 0.005 | 25.211 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | I | 27 | ALA | 0 | -0.103 | 0.085 | 29.428 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | I | 28 | LEU | 0 | -0.027 | -0.126 | 27.450 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | I | 28 | LEU | 0 | -0.054 | 0.112 | 28.674 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | I | 29 | ALA | 0 | 0.157 | -0.075 | 23.603 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | I | 29 | ALA | 0 | -0.053 | 0.114 | 22.587 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | I | 30 | ILE | 0 | 0.023 | -0.113 | 22.721 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | I | 30 | ILE | 0 | -0.092 | 0.093 | 21.144 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | I | 31 | LEU | 0 | 0.135 | -0.070 | 23.758 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | I | 31 | LEU | 0 | -0.096 | 0.092 | 28.245 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | I | 32 | ILE | 0 | 0.055 | -0.107 | 25.782 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | I | 32 | ILE | 0 | -0.093 | 0.097 | 23.841 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | I | 33 | ILE | 0 | 0.144 | -0.077 | 21.142 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | I | 33 | ILE | 0 | -0.082 | 0.090 | 18.873 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | I | 34 | ALA | 0 | 0.087 | -0.108 | 22.274 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | I | 34 | ALA | 0 | -0.083 | 0.094 | 24.326 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | I | 35 | ILE | 0 | 0.087 | -0.085 | 24.045 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | I | 35 | ILE | 0 | -0.080 | 0.097 | 27.406 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | I | 36 | ILE | 0 | 0.061 | -0.094 | 23.579 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | I | 36 | ILE | 0 | -0.101 | 0.099 | 21.588 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | I | 37 | VAL | 0 | 0.100 | -0.125 | 21.203 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | I | 37 | VAL | 0 | -0.092 | 0.102 | 19.274 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | I | 38 | SER | 0 | 0.051 | -0.080 | 22.251 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | I | 38 | SER | 0 | -0.010 | 0.078 | 26.313 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | I | 39 | LEU | 0 | -0.009 | -0.110 | 25.659 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | I | 39 | LEU | 0 | -0.064 | 0.109 | 26.621 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | I | 40 | ILE | 0 | 0.118 | -0.066 | 22.569 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | I | 40 | ILE | 0 | -0.087 | 0.081 | 20.356 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | I | 41 | ILE | 0 | 0.023 | -0.101 | 24.046 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | I | 41 | ILE | 0 | -0.113 | 0.082 | 21.482 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | I | 42 | ASN | 0 | 0.156 | -0.047 | 24.834 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | I | 42 | ASN | 0 | -0.120 | 0.047 | 28.988 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | I | 43 | ILE | 0 | 0.116 | -0.061 | 27.221 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | I | 43 | ILE | 0 | -0.113 | 0.072 | 26.239 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | I | 44 | ALA | 0 | 0.075 | -0.094 | 24.426 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | I | 44 | ALA | 0 | -0.107 | 0.081 | 23.756 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | I | 45 | THR | 0 | -0.128 | -0.165 | 25.829 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | I | 45 | THR | 0 | -0.040 | -0.004 | 26.232 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | I | 102 | PRO | 0 | 0.087 | 0.008 | 23.392 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | I | 103 | MET | 0 | 0.108 | 0.039 | 22.371 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | I | 103 | MET | 0 | -0.061 | 0.096 | 23.488 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | I | 104 | ILE | 0 | 0.090 | -0.098 | 19.549 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | I | 104 | ILE | 0 | -0.045 | 0.124 | 17.865 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | I | 105 | TYR | 0 | 0.098 | -0.085 | 17.945 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | I | 105 | TYR | 0 | -0.075 | 0.103 | 18.142 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | I | 106 | THR | 0 | 0.034 | -0.099 | 17.903 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | I | 106 | THR | 0 | -0.036 | 0.072 | 21.478 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | I | 107 | TRP | 0 | 0.036 | -0.112 | 18.022 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | I | 107 | TRP | 0 | -0.064 | 0.091 | 17.538 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | I | 108 | VAL | 0 | 0.057 | -0.078 | 13.972 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | I | 108 | VAL | 0 | -0.059 | 0.112 | 12.338 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | I | 109 | PRO | 0 | 0.069 | -0.098 | 13.416 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | I | 110 | ILE | 0 | 0.139 | 0.033 | 14.831 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | I | 110 | ILE | 0 | -0.081 | 0.104 | 17.835 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | I | 111 | ILE | 0 | 0.083 | -0.098 | 13.740 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | I | 111 | ILE | 0 | -0.082 | 0.102 | 11.911 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | I | 112 | LEU | 0 | 0.098 | -0.098 | 10.511 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | I | 112 | LEU | 0 | -0.057 | 0.113 | 9.647 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | I | 113 | ILE | 0 | 0.095 | -0.072 | 11.277 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | I | 113 | ILE | 0 | -0.065 | 0.111 | 14.353 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | I | 114 | PHE | 0 | 0.062 | -0.104 | 14.082 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | I | 114 | PHE | 0 | -0.100 | 0.080 | 14.968 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | I | 115 | ILE | 0 | 0.068 | -0.117 | 10.559 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | I | 115 | ILE | 0 | -0.095 | 0.109 | 7.795 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | I | 116 | TYR | 0 | 0.108 | -0.090 | 11.530 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | I | 116 | TYR | 0 | -0.119 | 0.065 | 10.686 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | I | 117 | LEU | 0 | 0.034 | -0.114 | 12.236 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | I | 117 | LEU | 0 | -0.071 | 0.109 | 16.115 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | I | 118 | ARG | 0 | 0.106 | -0.070 | 14.664 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | I | 118 | ARG | 1 | 0.870 | 1.052 | 13.358 | 0.456 | 0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | I | 119 | HIS | 0 | 0.045 | -0.076 | 12.281 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | I | 119 | HIS | 1 | 0.838 | 1.010 | 11.407 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | I | 120 | VAL | 0 | 0.021 | -0.085 | 13.556 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | I | 120 | VAL | 0 | -0.109 | 0.106 | 15.795 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | I | 121 | TYR | 0 | 0.060 | -0.115 | 16.594 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | I | 121 | TYR | 0 | -0.031 | 0.093 | 19.986 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | I | 122 | GLY | 0 | 0.032 | -0.088 | 17.736 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | I | 123 | PHE | 0 | 0.157 | 0.027 | 18.813 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | I | 123 | PHE | 0 | -0.138 | 0.078 | 20.048 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | I | 124 | GLY | 0 | -0.046 | -0.123 | 18.136 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | I | 125 | GLY | 0 | 0.009 | 0.010 | 16.211 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | I | 126 | VAL | 0 | 0.113 | 0.018 | 16.362 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | I | 126 | VAL | 0 | -0.099 | 0.089 | 15.868 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | I | 127 | TYR | 0 | 0.122 | -0.081 | 17.726 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | I | 127 | TYR | 0 | -0.085 | 0.077 | 20.840 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | I | 128 | GLN | 0 | 0.096 | -0.083 | 20.782 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | I | 128 | GLN | 0 | -0.104 | 0.068 | 21.232 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | I | 129 | GLU | 0 | 0.041 | -0.118 | 19.358 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | I | 129 | GLU | -1 | -1.042 | -0.865 | 16.857 | 0.319 | 0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | I | 130 | LEU | 0 | -0.008 | -0.129 | 20.834 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | I | 130 | LEU | 0 | -0.122 | 0.078 | 20.090 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | I | 131 | ASN | 0 | 0.070 | -0.065 | 23.010 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | I | 131 | ASN | 0 | -0.132 | 0.056 | 24.882 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | I | 132 | PRO | 0 | 0.092 | -0.070 | 25.843 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | I | 133 | GLY | 0 | -0.009 | -0.018 | 27.099 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | I | 134 | TRP | 0 | 0.069 | -0.005 | 27.268 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | I | 134 | TRP | 0 | -0.074 | 0.116 | 22.507 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | I | 135 | ASN | 0 | 0.055 | -0.084 | 26.980 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | I | 135 | ASN | 0 | -0.084 | 0.069 | 30.598 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | I | 136 | GLY | 0 | 0.026 | -0.087 | 25.560 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | I | 137 | VAL | 0 | 0.051 | -0.021 | 26.548 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | I | 137 | VAL | 0 | -0.094 | 0.115 | 29.871 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | I | 138 | VAL | 0 | 0.059 | -0.116 | 25.809 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | I | 138 | VAL | 0 | -0.028 | 0.111 | 23.654 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | I | 139 | VAL | 0 | 0.095 | -0.106 | 27.060 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | I | 139 | VAL | 0 | -0.066 | 0.103 | 29.180 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | I | 140 | TYR | 0 | 0.057 | -0.113 | 30.474 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | I | 140 | TYR | 0 | -0.034 | 0.134 | 32.641 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | I | 141 | LEU | 0 | 0.128 | -0.109 | 34.000 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | I | 141 | LEU | 0 | -0.103 | 0.117 | 32.680 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | I | 142 | PRO | 0 | 0.015 | -0.090 | 35.740 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | I | 143 | ILE | 0 | 0.085 | 0.047 | 39.536 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | I | 143 | ILE | 0 | -0.056 | 0.083 | 42.022 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | I | 144 | ILE | 0 | 0.106 | -0.119 | 38.975 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | I | 144 | ILE | 0 | -0.059 | 0.108 | 35.593 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | I | 145 | LEU | 0 | 0.118 | -0.104 | 36.301 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | I | 145 | LEU | 0 | -0.076 | 0.113 | 33.776 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | I | 146 | SER | 0 | 0.005 | -0.102 | 37.152 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | I | 146 | SER | 0 | -0.030 | 0.068 | 40.640 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | I | 147 | LYS | 0 | -0.019 | -0.088 | 39.932 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | I | 147 | LYS | 1 | 0.889 | 1.053 | 41.619 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | I | 148 | ILE | 0 | 0.145 | -0.065 | 36.791 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | I | 148 | ILE | 0 | -0.098 | 0.108 | 34.882 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | I | 149 | LEU | 0 | 0.018 | -0.157 | 38.232 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | I | 149 | LEU | 0 | -0.049 | 0.142 | 39.596 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | I | 150 | PHE | 0 | 0.136 | -0.076 | 35.848 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | I | 150 | PHE | 0 | -0.083 | 0.087 | 33.427 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | I | 151 | ILE | 0 | 0.044 | -0.087 | 36.092 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | I | 151 | ILE | 0 | -0.071 | 0.108 | 39.158 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | I | 152 | ASP | 0 | 0.124 | -0.099 | 37.475 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | I | 152 | ASP | -1 | -0.890 | -0.825 | 38.314 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | I | 153 | PHE | 0 | 0.095 | -0.085 | 33.757 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | I | 153 | PHE | 0 | -0.088 | 0.087 | 28.446 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | I | 154 | TRP | 0 | 0.110 | -0.083 | 32.720 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | I | 154 | TRP | 0 | -0.105 | 0.077 | 31.552 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | I | 155 | HIS | 0 | 0.060 | -0.108 | 33.699 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | I | 155 | HIS | 0 | -0.094 | 0.096 | 37.269 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | I | 156 | TRP | 0 | 0.122 | -0.070 | 33.134 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | I | 156 | TRP | 0 | -0.103 | 0.080 | 26.888 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | I | 157 | LEU | 0 | 0.103 | -0.101 | 29.492 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | I | 157 | LEU | 0 | -0.115 | 0.104 | 27.783 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | I | 158 | GLY | 0 | -0.010 | -0.124 | 29.770 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | I | 159 | SER | 0 | 0.064 | 0.013 | 32.051 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | I | 159 | SER | 0 | -0.006 | 0.089 | 32.941 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | I | 160 | ILE | 0 | -0.019 | -0.116 | 28.116 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | I | 160 | ILE | 0 | -0.090 | 0.116 | 26.099 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | I | 161 | PHE | 0 | 0.045 | -0.099 | 27.427 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | I | 161 | PHE | 0 | -0.108 | 0.078 | 22.986 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | I | 162 | TYR | 0 | 0.035 | -0.113 | 28.255 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | I | 162 | TYR | 0 | -0.039 | 0.105 | 31.368 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | I | 163 | LYS | 0 | 0.042 | -0.069 | 31.341 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | I | 163 | LYS | 1 | 0.811 | 1.017 | 26.317 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | I | 164 | GLY | 0 | 0.009 | -0.120 | 32.441 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | I | 165 | GLY | 0 | 0.016 | 0.004 | 34.562 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | I | 166 | PHE | 0 | 0.043 | -0.008 | 37.246 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | I | 166 | PHE | 0 | -0.085 | 0.094 | 37.628 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | I | 167 | LYS | 0 | 0.118 | -0.054 | 37.981 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | I | 167 | LYS | 1 | 0.886 | 1.047 | 39.830 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | I | 168 | ILE | 0 | 0.033 | -0.110 | 39.390 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | I | 168 | ILE | 0 | -0.044 | 0.111 | 37.857 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | I | 169 | VAL | 0 | 0.081 | -0.055 | 40.200 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | I | 169 | VAL | 0 | -0.109 | 0.062 | 42.617 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | I | 170 | SER | 0 | 0.096 | -0.071 | 43.987 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | I | 170 | SER | 0 | -0.041 | 0.060 | 46.521 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | I | 171 | ASN | 0 | 0.106 | -0.042 | 43.138 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | I | 171 | ASN | 0 | -0.070 | 0.077 | 42.610 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | I | 172 | THR | 0 | -0.026 | -0.040 | 43.481 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | I | 172 | THR | 0 | -0.065 | 0.013 | 45.382 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | I | 173 | ALA | 0 | 0.168 | -0.065 | 43.733 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | I | 173 | ALA | 0 | -0.071 | 0.108 | 44.555 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | I | 174 | LEU | 0 | 0.039 | -0.141 | 40.164 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | I | 174 | LEU | 0 | -0.089 | 0.117 | 37.872 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | I | 175 | GLY | 0 | 0.049 | -0.069 | 38.033 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | I | 176 | TRP | 0 | 0.084 | 0.011 | 38.223 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | I | 176 | TRP | 0 | -0.007 | 0.108 | 33.125 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | I | 177 | LEU | 0 | 0.089 | -0.102 | 33.627 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | I | 177 | LEU | 0 | -0.086 | 0.113 | 30.296 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | I | 178 | GLY | 0 | 0.073 | -0.084 | 34.748 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | I | 179 | TRP | 0 | 0.137 | 0.013 | 35.778 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | I | 179 | TRP | 0 | -0.050 | 0.112 | 39.739 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | I | 180 | TYR | 0 | 0.095 | -0.077 | 36.304 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | I | 180 | TYR | 0 | -0.056 | 0.107 | 32.864 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | I | 181 | ILE | 0 | 0.065 | -0.088 | 33.760 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | I | 181 | ILE | 0 | -0.084 | 0.097 | 30.846 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | I | 182 | LEU | 0 | 0.142 | -0.076 | 34.780 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | I | 182 | LEU | 0 | -0.093 | 0.103 | 37.999 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | I | 183 | CYS | 0 | 0.060 | -0.129 | 37.891 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | I | 183 | CYS | 0 | -0.127 | 0.104 | 39.316 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | I | 184 | SER | 0 | 0.092 | -0.084 | 36.154 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | I | 184 | SER | 0 | -0.054 | 0.069 | 35.531 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | I | 185 | PHE | 0 | 0.093 | -0.075 | 36.313 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | I | 185 | PHE | 0 | -0.109 | 0.088 | 35.425 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | I | 186 | ALA | 0 | 0.110 | -0.086 | 36.972 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | I | 186 | ALA | 0 | -0.078 | 0.105 | 41.442 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | I | 187 | THR | 0 | 0.014 | -0.102 | 40.589 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | I | 187 | THR | 0 | -0.042 | 0.064 | 40.104 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | I | 188 | SER | 0 | 0.076 | -0.071 | 37.234 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | I | 188 | SER | 0 | -0.030 | 0.069 | 36.623 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | I | 189 | THR | 0 | -0.015 | -0.080 | 38.754 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | I | 189 | THR | 0 | -0.084 | 0.048 | 38.717 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | I | 190 | VAL | 0 | 0.009 | -0.123 | 40.460 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | I | 190 | VAL | 0 | -0.069 | 0.114 | 43.667 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | I | 191 | LEU | 0 | 0.167 | -0.062 | 42.451 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | I | 191 | LEU | 0 | -0.062 | 0.101 | 39.259 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | I | 192 | ARG | 0 | 0.012 | -0.107 | 40.057 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | I | 192 | ARG | 1 | 0.852 | 1.039 | 33.435 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | I | 193 | LYS | 0 | 0.048 | -0.074 | 41.361 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | I | 193 | LYS | 1 | 0.804 | 1.013 | 42.955 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | I | 194 | ILE | 0 | -0.082 | -0.131 | 44.732 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | I | 194 | ILE | 0 | 0.039 | 0.037 | 45.810 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |