
FMODB ID: ZV2QN
Calculation Name: 4PNH-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4PNH
Chain ID: A
UniProt ID: Q2T109
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.
Apendix: None
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptHSide |
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 | 155 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1421870.960158 |
---|---|
FMO2-HF: Nuclear repulsion | 1363519.370965 |
FMO2-HF: Total energy | -58351.589193 |
FMO2-MP2: Total energy | -58521.163535 |
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:7:LYS)
Summations of interaction energy for
fragment #1(A:7:LYS)
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. |
-53.779 | -51.126 | -0.025 | -1.093 | -1.535 | 0.006 |
Interaction energy analysis for fragmet #1(A:7:LYS)
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 | 9 | LEU | 0 | 0.008 | 0.007 | 3.806 | -1.789 | 0.262 | -0.026 | -1.024 | -1.001 | 0.006 |
4 | A | 10 | VAL | 0 | 0.042 | 0.021 | 6.469 | 1.938 | 1.938 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 11 | VAL | 0 | -0.016 | 0.001 | 10.098 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 12 | LEU | 0 | 0.019 | 0.007 | 12.751 | 1.062 | 1.062 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 13 | ASP | -1 | -0.786 | -0.869 | 15.688 | -13.375 | -13.375 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 14 | ARG | 1 | 0.847 | 0.898 | 19.013 | 12.385 | 12.385 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 15 | ASP | -1 | -0.783 | -0.882 | 20.373 | -11.232 | -11.232 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 16 | GLY | 0 | -0.039 | -0.007 | 24.067 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 17 | VAL | 0 | -0.034 | 0.016 | 19.163 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 18 | ILE | 0 | 0.016 | -0.003 | 17.108 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 19 | ASN | 0 | -0.038 | -0.014 | 21.396 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 20 | VAL | 0 | -0.015 | 0.003 | 24.650 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 28 | SER | 0 | -0.014 | -0.035 | 33.692 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 29 | PRO | 0 | 0.002 | -0.007 | 28.731 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 30 | ASP | -1 | -0.772 | -0.899 | 28.173 | -10.488 | -10.488 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 31 | GLU | -1 | -0.962 | -0.944 | 29.579 | -8.652 | -8.652 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 32 | TRP | 0 | -0.053 | -0.033 | 20.961 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 33 | VAL | 0 | 0.015 | -0.009 | 27.015 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 34 | ALA | 0 | 0.015 | 0.009 | 22.570 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 35 | LEU | 0 | 0.024 | 0.004 | 24.020 | 0.459 | 0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 36 | PRO | 0 | 0.052 | 0.006 | 23.322 | -0.532 | -0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 37 | GLY | 0 | 0.035 | 0.018 | 23.076 | -0.335 | -0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 38 | SER | 0 | 0.007 | -0.010 | 20.051 | -0.423 | -0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 39 | LEU | 0 | -0.011 | 0.000 | 18.408 | -0.825 | -0.825 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 40 | GLU | -1 | -0.794 | -0.859 | 17.931 | -13.632 | -13.632 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 41 | ALA | 0 | -0.011 | -0.009 | 17.367 | -0.755 | -0.755 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 42 | ILE | 0 | 0.009 | 0.005 | 13.131 | -1.067 | -1.067 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 43 | ALA | 0 | 0.072 | 0.048 | 12.892 | -1.482 | -1.482 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 44 | ARG | 1 | 0.922 | 0.964 | 13.536 | 14.900 | 14.900 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 45 | LEU | 0 | -0.013 | -0.003 | 10.841 | -0.934 | -0.934 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 46 | ASN | 0 | 0.002 | -0.006 | 8.955 | -0.609 | -0.609 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 47 | HIS | 0 | 0.003 | 0.015 | 8.947 | -2.275 | -2.275 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 48 | ALA | 0 | -0.010 | 0.006 | 9.891 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 49 | GLY | 0 | -0.023 | -0.019 | 6.085 | -1.622 | -1.622 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 50 | TYR | 0 | -0.051 | -0.028 | 4.503 | -6.596 | -6.421 | -0.001 | -0.010 | -0.164 | 0.000 |
38 | A | 51 | ARG | 1 | 0.872 | 0.923 | 3.481 | 43.377 | 43.804 | 0.002 | -0.059 | -0.370 | 0.000 |
39 | A | 52 | VAL | 0 | 0.026 | 0.008 | 6.023 | 0.689 | 0.689 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 53 | VAL | 0 | 0.013 | 0.018 | 8.884 | 0.700 | 0.700 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 54 | VAL | 0 | -0.015 | -0.007 | 11.387 | 0.937 | 0.937 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 55 | ALA | 0 | 0.000 | -0.016 | 15.129 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 56 | THR | 0 | 0.042 | 0.014 | 17.323 | 0.830 | 0.830 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 57 | ASN | 0 | 0.039 | 0.026 | 20.802 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 58 | GLN | 0 | 0.076 | 0.024 | 23.522 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 59 | SER | 0 | -0.055 | -0.033 | 25.652 | 0.456 | 0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 60 | GLY | 0 | -0.037 | -0.036 | 27.118 | 0.430 | 0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 61 | ILE | 0 | 0.005 | 0.021 | 24.754 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 62 | GLY | 0 | 0.006 | -0.013 | 28.548 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 63 | ARG | 1 | 0.882 | 0.930 | 31.150 | 8.585 | 8.585 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 64 | GLY | 0 | 0.010 | 0.012 | 30.434 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 65 | LEU | 0 | -0.017 | 0.018 | 31.463 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 66 | PHE | 0 | -0.021 | -0.024 | 27.708 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 67 | ASP | -1 | -0.754 | -0.836 | 31.855 | -9.331 | -9.331 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 68 | MET | 0 | 0.056 | -0.003 | 25.612 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 69 | ALA | 0 | -0.025 | 0.005 | 28.561 | -0.380 | -0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 70 | THR | 0 | -0.018 | -0.036 | 29.569 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 71 | LEU | 0 | -0.008 | -0.004 | 24.022 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 72 | ASN | 0 | -0.061 | -0.039 | 24.785 | -0.851 | -0.851 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 73 | ALA | 0 | 0.014 | 0.021 | 24.701 | -0.447 | -0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 74 | MET | 0 | 0.044 | 0.045 | 24.169 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 75 | HIS | 0 | 0.039 | 0.011 | 17.042 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 76 | LEU | 0 | -0.020 | -0.011 | 20.795 | -0.546 | -0.546 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 77 | LYS | 1 | 0.837 | 0.912 | 22.814 | 10.298 | 10.298 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 78 | MET | 0 | -0.029 | -0.014 | 18.448 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 79 | HIS | 0 | -0.024 | -0.007 | 16.017 | -0.709 | -0.709 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 80 | ARG | 1 | 0.926 | 0.946 | 19.252 | 11.017 | 11.017 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 81 | ALA | 0 | -0.024 | 0.002 | 21.133 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 82 | ALA | 0 | 0.020 | 0.010 | 16.119 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 83 | ALA | 0 | 0.016 | 0.006 | 17.988 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 84 | ALA | 0 | -0.046 | -0.009 | 18.958 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 85 | VAL | 0 | -0.032 | -0.015 | 18.161 | 0.407 | 0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 86 | GLY | 0 | -0.019 | 0.004 | 16.946 | -0.327 | -0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 87 | GLY | 0 | -0.014 | 0.003 | 13.867 | -0.947 | -0.947 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 88 | ARG | 1 | 0.806 | 0.871 | 9.612 | 23.446 | 23.446 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 89 | ILE | 0 | 0.019 | 0.012 | 10.942 | -0.892 | -0.892 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 90 | ASP | -1 | -0.836 | -0.907 | 8.626 | -28.000 | -28.000 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 91 | ALA | 0 | -0.013 | 0.003 | 11.728 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 92 | VAL | 0 | -0.004 | 0.004 | 13.695 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 93 | PHE | 0 | 0.012 | -0.010 | 16.490 | 0.542 | 0.542 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 94 | PHE | 0 | 0.024 | 0.006 | 20.148 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 95 | CYS | 0 | 0.052 | 0.037 | 21.929 | 0.677 | 0.677 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 112 | MET | 0 | -0.029 | -0.012 | 19.306 | 0.389 | 0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 113 | MET | 0 | 0.054 | 0.022 | 15.378 | -0.561 | -0.561 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 114 | LYS | 1 | 0.953 | 0.961 | 16.716 | 11.868 | 11.868 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 115 | LEU | 0 | 0.047 | 0.032 | 17.458 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 116 | ILE | 0 | -0.038 | -0.010 | 12.684 | -0.865 | -0.865 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 117 | ALA | 0 | -0.001 | -0.018 | 12.073 | -1.643 | -1.643 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 118 | GLU | -1 | -0.942 | -0.945 | 12.186 | -18.539 | -18.539 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 119 | ARG | 1 | 0.882 | 0.953 | 11.722 | 20.798 | 20.798 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 120 | PHE | 0 | -0.078 | -0.050 | 7.636 | -1.174 | -1.174 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 121 | GLU | -1 | -0.892 | -0.933 | 6.536 | -34.044 | -34.044 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 122 | ILE | 0 | -0.075 | -0.058 | 5.566 | -6.348 | -6.348 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 123 | ASP | -1 | -0.788 | -0.891 | 7.586 | -19.928 | -19.928 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 124 | PRO | 0 | -0.018 | -0.015 | 10.047 | -0.620 | -0.620 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 125 | ALA | 0 | -0.003 | 0.010 | 12.752 | 0.685 | 0.685 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 126 | ASP | -1 | -0.966 | -0.971 | 8.862 | -25.485 | -25.485 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 127 | THR | 0 | -0.117 | -0.066 | 9.707 | -2.571 | -2.571 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 128 | PRO | 0 | -0.045 | -0.002 | 11.138 | 1.743 | 1.743 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 129 | VAL | 0 | 0.001 | -0.002 | 13.591 | -0.959 | -0.959 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 130 | VAL | 0 | -0.013 | -0.007 | 15.645 | 0.905 | 0.905 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 131 | GLY | 0 | 0.058 | 0.019 | 18.185 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 132 | ASP | -1 | -0.701 | -0.819 | 21.435 | -11.095 | -11.095 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 133 | SER | 0 | -0.060 | -0.021 | 24.554 | 0.609 | 0.609 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 134 | LEU | 0 | 0.100 | 0.048 | 25.151 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 135 | ARG | 1 | 0.777 | 0.862 | 21.965 | 12.422 | 12.422 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 136 | ASP | -1 | -0.835 | -0.913 | 19.779 | -14.708 | -14.708 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 137 | LEU | 0 | 0.039 | 0.036 | 20.573 | -0.483 | -0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 138 | GLN | 0 | 0.031 | 0.014 | 22.303 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 139 | ALA | 0 | -0.048 | -0.028 | 22.377 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 140 | GLY | 0 | 0.004 | -0.008 | 18.856 | -0.362 | -0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 141 | ALA | 0 | 0.016 | 0.006 | 18.833 | -0.503 | -0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 142 | ALA | 0 | -0.058 | -0.022 | 20.922 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 143 | LEU | 0 | -0.045 | -0.033 | 16.246 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 144 | GLY | 0 | 0.015 | 0.024 | 17.112 | -0.648 | -0.648 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 145 | PHE | 0 | -0.029 | -0.013 | 12.624 | -0.494 | -0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 146 | ARG | 1 | 0.986 | 0.995 | 15.431 | 18.736 | 18.736 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 147 | PRO | 0 | -0.020 | -0.005 | 17.193 | -0.467 | -0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 148 | HIS | 0 | -0.024 | -0.040 | 17.123 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 149 | LEU | 0 | -0.013 | -0.016 | 20.479 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 150 | VAL | 0 | -0.019 | -0.007 | 21.260 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 151 | LEU | 0 | -0.057 | -0.029 | 24.045 | 0.368 | 0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 152 | THR | 0 | 0.012 | -0.002 | 24.922 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 153 | GLY | 0 | 0.036 | 0.015 | 27.295 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 154 | LYS | 1 | 0.756 | 0.846 | 26.672 | 11.294 | 11.294 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 155 | GLY | 0 | 0.096 | 0.049 | 27.895 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 156 | LYS | 1 | 0.897 | 0.954 | 28.527 | 9.689 | 9.689 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 157 | LYS | 1 | 0.951 | 0.978 | 31.890 | 8.904 | 8.904 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 158 | THR | 0 | -0.056 | -0.066 | 27.734 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 159 | LEU | 0 | -0.014 | -0.010 | 29.339 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 160 | ALA | 0 | -0.047 | -0.021 | 31.264 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 161 | ALA | 0 | -0.050 | -0.017 | 33.412 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 162 | GLY | 0 | 0.022 | 0.029 | 32.674 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 163 | GLY | 0 | -0.005 | -0.006 | 32.424 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 164 | LEU | 0 | -0.058 | -0.033 | 26.661 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 165 | PRO | 0 | 0.010 | -0.006 | 24.267 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 166 | GLU | -1 | -0.879 | -0.919 | 26.040 | -10.483 | -10.483 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 167 | GLY | 0 | -0.005 | 0.013 | 23.038 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 168 | THR | 0 | -0.076 | -0.058 | 22.249 | -0.740 | -0.740 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 169 | ARG | 1 | 0.841 | 0.904 | 19.461 | 14.783 | 14.783 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 170 | VAL | 0 | 0.017 | 0.007 | 23.119 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 171 | HIS | 0 | 0.024 | 0.025 | 20.892 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 172 | ASP | -1 | -0.814 | -0.924 | 24.336 | -9.925 | -9.925 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 173 | ASP | -1 | -0.821 | -0.931 | 24.000 | -12.010 | -12.010 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 174 | LEU | 0 | 0.025 | 0.013 | 16.877 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 175 | ARG | 1 | 0.811 | 0.877 | 19.325 | 11.584 | 11.584 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 176 | ALA | 0 | -0.019 | -0.012 | 20.452 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 177 | PHE | 0 | 0.011 | 0.013 | 14.106 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 178 | ALA | 0 | 0.033 | 0.024 | 15.727 | -0.533 | -0.533 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 179 | LEU | 0 | -0.068 | -0.034 | 16.235 | -0.557 | -0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 180 | ASP | -1 | -0.839 | -0.915 | 18.535 | -14.456 | -14.456 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 181 | PHE | 0 | -0.004 | -0.020 | 10.433 | -0.492 | -0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 182 | LEU | 0 | -0.088 | -0.041 | 11.345 | -1.011 | -1.011 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 183 | SER | 0 | -0.024 | -0.014 | 14.755 | 0.970 | 0.970 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 184 | LYN | 0 | -0.031 | 0.030 | 12.619 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |