FMODB ID: 945Y2
Calculation Name: 4E2A-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4E2A
Chain ID: A
UniProt ID: Q8DT67
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 | 170 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1814519.709261 |
---|---|
FMO2-HF: Nuclear repulsion | 1746961.98757 |
FMO2-HF: Total energy | -67557.721691 |
FMO2-MP2: Total energy | -67760.474051 |
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(A:3:GLN)
Summations of interaction energy for
fragment #1(A:3:GLN)
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. |
-19.23 | -22.385 | 17.109 | -6.896 | -7.057 | 0.034 |
Interaction energy analysis for fragmet #1(A:3:GLN)
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 | 5 | GLU | -1 | -0.855 | -0.916 | 3.870 | -0.661 | 0.758 | -0.016 | -0.616 | -0.786 | 0.000 |
4 | A | 6 | ILE | 0 | -0.008 | -0.016 | 6.643 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 7 | ARG | 1 | 0.755 | 0.856 | 10.254 | -0.952 | -0.952 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 8 | LYS | 1 | 0.909 | 0.944 | 13.042 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 9 | VAL | 0 | -0.033 | 0.000 | 15.547 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 10 | ASN | 0 | -0.029 | -0.030 | 15.372 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 11 | GLN | 0 | 0.011 | -0.013 | 18.941 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 12 | ASP | -1 | -0.885 | -0.937 | 19.431 | 0.465 | 0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 13 | GLU | -1 | -0.775 | -0.843 | 14.472 | 0.796 | 0.796 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 14 | LEU | 0 | 0.031 | 0.032 | 19.146 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 15 | SER | 0 | 0.047 | 0.005 | 21.974 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 16 | LEU | 0 | -0.054 | -0.012 | 14.018 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 17 | LEU | 0 | 0.025 | 0.009 | 18.328 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 18 | GLN | 0 | 0.002 | -0.010 | 19.600 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 19 | LYS | 1 | 0.898 | 0.952 | 17.150 | -0.598 | -0.598 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 20 | ILE | 0 | -0.021 | -0.007 | 14.090 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 21 | ALA | 0 | 0.025 | 0.040 | 18.188 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 22 | ILE | 0 | 0.013 | 0.005 | 21.221 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 23 | GLN | 0 | -0.077 | -0.037 | 17.401 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 24 | THR | 0 | -0.007 | -0.035 | 17.328 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 25 | PHE | 0 | 0.040 | 0.047 | 20.012 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 26 | ARG | 1 | 0.949 | 0.980 | 23.735 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 27 | GLU | -1 | -0.830 | -0.920 | 18.297 | 0.474 | 0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 28 | THR | 0 | -0.097 | -0.049 | 22.081 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 29 | PHE | 0 | 0.028 | 0.019 | 24.172 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 30 | ALA | 0 | -0.008 | -0.005 | 26.982 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 31 | PHE | 0 | -0.069 | -0.025 | 24.977 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 32 | ASP | -1 | -0.924 | -0.951 | 30.027 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 33 | ASN | 0 | -0.068 | -0.034 | 31.256 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 34 | THR | 0 | 0.034 | 0.015 | 32.950 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 35 | ALA | 0 | 0.012 | -0.017 | 31.855 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 36 | GLU | -1 | -0.918 | -0.953 | 32.747 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 37 | GLN | 0 | 0.038 | 0.032 | 34.535 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 38 | LEU | 0 | -0.022 | -0.010 | 28.190 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 39 | GLN | 0 | -0.073 | -0.056 | 30.439 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 40 | ASN | 0 | 0.000 | -0.011 | 32.243 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 41 | PHE | 0 | 0.054 | 0.036 | 27.251 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 42 | PHE | 0 | -0.041 | -0.041 | 26.306 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 43 | ASP | -1 | -0.844 | -0.919 | 29.694 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 44 | GLU | -1 | -0.983 | -0.986 | 32.774 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 45 | ALA | 0 | 0.005 | 0.002 | 29.727 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 46 | TYR | 0 | -0.041 | -0.030 | 24.108 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 47 | THR | 0 | 0.073 | 0.048 | 27.153 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 48 | LEU | 0 | -0.011 | -0.014 | 25.480 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 49 | SER | 0 | 0.024 | 0.009 | 28.250 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 50 | VAL | 0 | 0.019 | 0.024 | 29.251 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 51 | LEU | 0 | 0.011 | -0.002 | 23.802 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 52 | LYS | 1 | 0.790 | 0.868 | 25.934 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 53 | LEU | 0 | 0.033 | 0.011 | 27.771 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 54 | GLU | -1 | -0.794 | -0.864 | 25.770 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 55 | LEU | 0 | -0.054 | -0.024 | 21.412 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 56 | ASP | -1 | -0.838 | -0.883 | 25.035 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 57 | ASP | -1 | -0.799 | -0.886 | 27.782 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 58 | LYS | 1 | 0.757 | 0.863 | 27.832 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 59 | GLU | -1 | -0.807 | -0.878 | 28.924 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 60 | SER | 0 | 0.026 | -0.004 | 25.755 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 61 | GLU | -1 | -0.784 | -0.840 | 20.949 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 62 | THR | 0 | 0.018 | 0.010 | 19.610 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 63 | TYR | 0 | -0.073 | -0.073 | 14.925 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 64 | PHE | 0 | 0.004 | -0.009 | 12.372 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 65 | ILE | 0 | -0.009 | 0.009 | 8.918 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 66 | LEU | 0 | -0.029 | -0.019 | 7.549 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 67 | MET | 0 | 0.008 | 0.000 | 3.052 | -1.333 | -1.225 | 1.786 | -0.560 | -1.334 | -0.001 |
66 | A | 68 | SER | 0 | -0.048 | -0.050 | 1.710 | -11.057 | -15.796 | 15.262 | -5.881 | -4.642 | 0.033 |
67 | A | 69 | GLY | 0 | 0.016 | 0.017 | 3.527 | -2.844 | -2.787 | 0.077 | 0.161 | -0.295 | 0.002 |
68 | A | 70 | LYS | 1 | 0.916 | 0.967 | 6.796 | -3.497 | -3.497 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 71 | ALA | 0 | 0.051 | 0.026 | 8.151 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 72 | ALA | 0 | -0.024 | -0.021 | 8.423 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 73 | GLY | 0 | 0.010 | -0.020 | 10.523 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 74 | PHE | 0 | -0.041 | -0.004 | 13.462 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 75 | LEU | 0 | 0.011 | 0.011 | 16.131 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 76 | LYS | 1 | 0.827 | 0.928 | 18.587 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 77 | VAL | 0 | -0.004 | 0.001 | 21.217 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 78 | ASN | 0 | -0.012 | 0.001 | 23.863 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 79 | TRP | 0 | 0.035 | 0.027 | 24.436 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 80 | GLY | 0 | 0.027 | 0.029 | 29.879 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 81 | SER | 0 | -0.058 | -0.054 | 33.482 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 82 | SER | 0 | -0.018 | -0.028 | 30.628 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 83 | GLN | 0 | -0.061 | -0.014 | 30.953 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 84 | THR | 0 | -0.069 | -0.073 | 30.484 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 85 | GLU | -1 | -0.907 | -0.961 | 33.147 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 86 | GLN | 0 | -0.057 | -0.031 | 35.100 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 87 | VAL | 0 | -0.024 | -0.015 | 35.023 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 88 | LEU | 0 | -0.054 | -0.031 | 33.377 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 89 | GLU | -1 | -0.924 | -0.953 | 36.127 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 90 | ASP | -1 | -0.919 | -0.968 | 33.878 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 91 | ALA | 0 | -0.018 | -0.006 | 31.473 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 92 | PHE | 0 | 0.061 | 0.018 | 22.512 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 93 | GLU | -1 | -0.763 | -0.835 | 27.692 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 94 | ILE | 0 | -0.032 | -0.036 | 22.006 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 95 | GLN | 0 | 0.052 | 0.055 | 24.732 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 96 | ARG | 1 | 0.779 | 0.843 | 22.341 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 97 | LEU | 0 | -0.002 | -0.002 | 16.470 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 98 | TYR | 0 | -0.001 | 0.013 | 17.906 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 99 | ILE | 0 | -0.019 | -0.016 | 12.375 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 100 | LEU | 0 | 0.018 | 0.021 | 13.287 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 101 | LYS | 1 | 0.874 | 0.911 | 14.152 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 102 | ALA | 0 | -0.029 | -0.016 | 12.877 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 103 | TYR | 0 | -0.002 | -0.001 | 7.571 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 104 | GLN | 0 | -0.034 | -0.018 | 11.151 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 105 | GLY | 0 | 0.001 | 0.002 | 13.182 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 106 | LEU | 0 | -0.012 | -0.003 | 7.505 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 107 | GLY | 0 | 0.001 | 0.003 | 9.001 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 108 | LEU | 0 | 0.022 | -0.003 | 6.471 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 109 | GLY | 0 | 0.033 | 0.016 | 10.520 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 110 | LYS | 1 | 0.799 | 0.893 | 14.197 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 111 | GLN | 0 | 0.035 | 0.017 | 7.475 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 112 | LEU | 0 | 0.027 | 0.008 | 12.974 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 113 | PHE | 0 | 0.022 | 0.014 | 14.383 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 114 | GLU | -1 | -0.750 | -0.849 | 15.510 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 115 | PHE | 0 | 0.007 | 0.004 | 13.223 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 116 | ALA | 0 | 0.020 | 0.006 | 15.655 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 117 | LEU | 0 | -0.054 | -0.020 | 18.943 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 118 | GLU | -1 | -0.874 | -0.936 | 17.426 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 119 | ARG | 1 | 0.808 | 0.887 | 17.460 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 120 | ALA | 0 | 0.026 | 0.023 | 20.216 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 121 | GLN | 0 | -0.041 | -0.010 | 22.463 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 122 | ILE | 0 | -0.048 | -0.037 | 19.080 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 123 | SER | 0 | -0.087 | -0.057 | 23.384 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 124 | GLY | 0 | -0.023 | -0.008 | 25.976 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 125 | LEU | 0 | -0.038 | -0.003 | 28.544 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 126 | SER | 0 | 0.032 | 0.017 | 30.101 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 127 | TRP | 0 | -0.026 | -0.016 | 30.780 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 128 | VAL | 0 | 0.001 | 0.008 | 24.579 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 129 | TRP | 0 | -0.057 | -0.044 | 28.019 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 130 | LEU | 0 | 0.011 | 0.006 | 25.295 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 131 | GLY | 0 | 0.073 | 0.040 | 28.875 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 132 | VAL | 0 | -0.068 | -0.041 | 28.675 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 133 | TRP | 0 | 0.054 | 0.028 | 30.586 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 134 | GLU | -1 | -0.752 | -0.862 | 32.885 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 135 | LYS | 1 | 0.873 | 0.930 | 34.805 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 136 | ASN | 0 | -0.018 | 0.005 | 26.995 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 137 | VAL | 0 | 0.068 | 0.019 | 30.114 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 138 | LYS | 1 | 0.935 | 0.972 | 23.043 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 139 | ALA | 0 | 0.012 | 0.007 | 25.642 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 140 | GLN | 0 | -0.008 | -0.004 | 26.673 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 141 | LEU | 0 | -0.006 | -0.004 | 28.550 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 142 | LEU | 0 | -0.070 | -0.026 | 21.108 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 143 | TYR | 0 | 0.077 | 0.014 | 23.203 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 144 | ALA | 0 | 0.038 | 0.032 | 26.289 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 145 | LYS | 1 | 0.881 | 0.938 | 23.598 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 146 | TYR | 0 | -0.102 | -0.070 | 18.743 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 147 | GLY | 0 | -0.010 | -0.002 | 25.249 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 148 | PHE | 0 | -0.022 | -0.017 | 24.891 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 149 | GLU | -1 | -0.880 | -0.927 | 29.931 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 150 | GLN | 0 | -0.052 | -0.035 | 33.662 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 151 | PHE | 0 | -0.046 | -0.024 | 33.602 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 152 | SER | 0 | 0.041 | 0.026 | 37.460 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 153 | LYS | 1 | 0.846 | 0.918 | 37.572 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 154 | HIS | 0 | 0.035 | 0.037 | 38.213 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 155 | SER | 0 | -0.006 | -0.013 | 39.325 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 156 | PHE | 0 | -0.001 | 0.013 | 36.688 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 157 | PHE | 0 | -0.021 | -0.024 | 42.573 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 158 | VAL | 0 | 0.040 | 0.029 | 39.195 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 159 | GLY | 0 | 0.014 | 0.009 | 42.683 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 160 | ASN | 0 | -0.016 | -0.022 | 45.953 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 161 | LYS | 1 | 0.856 | 0.934 | 39.119 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 162 | VAL | 0 | 0.047 | 0.021 | 43.004 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 163 | ASP | -1 | -0.865 | -0.916 | 38.494 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 164 | THR | 0 | -0.011 | -0.005 | 38.565 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 165 | ASP | -1 | -0.859 | -0.931 | 33.055 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 166 | TRP | 0 | -0.078 | -0.063 | 33.994 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 167 | LEU | 0 | 0.027 | 0.023 | 33.275 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 168 | LEU | 0 | -0.030 | -0.028 | 29.414 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 169 | LYS | 1 | 0.874 | 0.924 | 30.736 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 170 | LYS | 1 | 0.922 | 0.966 | 24.882 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 171 | SER | 0 | 0.041 | 0.020 | 29.660 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 172 | LEU | 0 | -0.043 | 0.008 | 25.872 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |