FMODB ID: 2JZZR
Calculation Name: 1P4X-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1P4X
Chain ID: A
UniProt ID: P0C0R2
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 | 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 | 250 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3453427.594414 |
---|---|
FMO2-HF: Nuclear repulsion | 3349122.440076 |
FMO2-HF: Total energy | -104305.154338 |
FMO2-MP2: Total energy | -104610.82777 |
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:1:MET)
Summations of interaction energy for
fragment #1(A:1:MET)
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. |
-11.882 | -4.805 | 8.877 | -4.433 | -11.519 | -0.017 |
Interaction energy analysis for fragmet #1(A:1:MET)
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 | 3 | TYR | 0 | -0.031 | -0.040 | 3.831 | -1.808 | 0.370 | -0.025 | -1.147 | -1.007 | 0.002 |
4 | A | 4 | ASN | 0 | -0.073 | -0.025 | 4.119 | 1.417 | 1.556 | -0.001 | -0.010 | -0.128 | 0.000 |
5 | A | 5 | ASN | 0 | 0.071 | 0.033 | 7.791 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | HIS | 0 | -0.027 | -0.029 | 11.182 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ASP | -1 | -0.718 | -0.816 | 13.882 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | LYS | 1 | 0.906 | 0.929 | 15.541 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | ILE | 0 | -0.005 | 0.011 | 11.933 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | ARG | 1 | 0.948 | 0.982 | 9.788 | -0.505 | -0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | ASP | -1 | -0.823 | -0.905 | 12.579 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | PHE | 0 | -0.046 | -0.016 | 14.081 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | ILE | 0 | -0.011 | -0.001 | 8.970 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | ILE | 0 | 0.002 | 0.004 | 11.102 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | ILE | 0 | 0.028 | 0.010 | 13.473 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | GLU | -1 | -0.818 | -0.896 | 14.856 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | ALA | 0 | -0.010 | -0.008 | 12.369 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | TYR | 0 | -0.034 | -0.041 | 14.313 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | MET | 0 | -0.003 | 0.000 | 16.670 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | PHE | 0 | -0.079 | -0.024 | 15.493 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | ARG | 1 | 0.819 | 0.869 | 13.600 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | PHE | 0 | 0.051 | 0.028 | 17.824 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | LYS | 1 | 0.920 | 0.950 | 21.208 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | LYS | 1 | 0.915 | 0.956 | 17.024 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | LYS | 1 | 0.952 | 0.982 | 21.488 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | VAL | 0 | 0.056 | 0.031 | 23.195 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | LYS | 1 | 0.889 | 0.947 | 25.703 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | PRO | 0 | -0.065 | -0.043 | 25.766 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLU | -1 | -0.899 | -0.932 | 27.991 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | VAL | 0 | -0.059 | -0.014 | 30.223 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | ASP | -1 | -0.875 | -0.929 | 32.314 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | MET | 0 | -0.123 | -0.018 | 34.198 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | THR | 0 | -0.023 | -0.047 | 31.335 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ILE | 0 | 0.064 | 0.013 | 25.386 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | LYS | 1 | 0.813 | 0.903 | 29.532 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | GLU | -1 | -0.783 | -0.871 | 31.310 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | PHE | 0 | 0.075 | 0.027 | 31.215 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | ILE | 0 | -0.025 | 0.003 | 27.632 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | LEU | 0 | -0.024 | -0.011 | 32.201 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | LEU | 0 | 0.011 | 0.004 | 35.653 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | THR | 0 | 0.018 | 0.003 | 31.961 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | TYR | 0 | -0.082 | -0.079 | 34.816 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | LEU | 0 | -0.045 | -0.020 | 36.197 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | PHE | 0 | 0.017 | 0.021 | 37.464 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | HIS | 0 | -0.016 | -0.004 | 34.371 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | GLN | 0 | -0.007 | -0.034 | 38.653 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | GLN | 0 | 0.045 | 0.026 | 41.736 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | GLU | -1 | -0.902 | -0.926 | 45.370 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | ASN | 0 | -0.033 | -0.015 | 46.333 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | THR | 0 | -0.041 | -0.038 | 48.281 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | LEU | 0 | 0.068 | 0.045 | 42.186 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | PRO | 0 | 0.036 | 0.022 | 44.945 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | PHE | 0 | 0.031 | -0.004 | 39.951 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | LYN | 0 | -0.003 | -0.012 | 41.194 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | LYS | 1 | 0.868 | 0.925 | 39.985 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ILE | 0 | -0.006 | 0.003 | 36.893 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | VAL | 0 | -0.102 | -0.071 | 36.393 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | SER | 0 | -0.014 | 0.002 | 35.515 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ASP | -1 | -0.777 | -0.835 | 35.043 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | LEU | 0 | -0.025 | -0.005 | 31.990 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | CYS | 0 | -0.030 | -0.028 | 26.979 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | TYR | 0 | -0.028 | -0.017 | 28.897 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | LYS | 1 | 0.931 | 0.962 | 30.159 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | GLN | 0 | 0.087 | 0.036 | 33.497 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | SER | 0 | -0.009 | -0.020 | 34.955 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | ASP | -1 | -0.875 | -0.914 | 31.723 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | LEU | 0 | 0.052 | 0.023 | 34.323 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | VAL | 0 | -0.001 | 0.001 | 37.038 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLN | 0 | 0.041 | 0.003 | 38.268 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | HIS | 0 | 0.028 | 0.006 | 34.359 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | ILE | 0 | 0.038 | 0.043 | 38.657 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | LYS | 1 | 0.937 | 0.971 | 41.447 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | VAL | 0 | 0.000 | 0.011 | 38.986 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | LEU | 0 | 0.033 | 0.010 | 38.300 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | VAL | 0 | -0.016 | -0.003 | 42.114 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | LYS | 1 | 0.870 | 0.940 | 44.641 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | HIS | 0 | -0.038 | -0.022 | 42.243 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | SER | 0 | 0.030 | 0.013 | 45.207 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | TYR | 0 | 0.027 | 0.016 | 40.258 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | ILE | 0 | 0.008 | 0.007 | 42.910 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | SER | 0 | 0.037 | 0.025 | 46.313 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | LYS | 1 | 0.908 | 0.966 | 46.154 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | VAL | 0 | 0.016 | 0.015 | 49.427 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ARG | 1 | 0.862 | 0.914 | 50.964 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | SER | 0 | -0.012 | -0.003 | 51.038 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | LYS | 1 | 0.992 | 0.977 | 52.968 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | ILE | 0 | 0.050 | 0.041 | 53.753 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | ASP | -1 | -0.774 | -0.860 | 50.838 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | GLU | -1 | -0.825 | -0.902 | 52.096 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | ARG | 1 | 0.827 | 0.901 | 49.101 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | ASN | 0 | -0.060 | -0.038 | 47.847 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | THR | 0 | -0.054 | -0.050 | 46.353 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | TYR | 0 | 0.010 | 0.018 | 47.033 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ILE | 0 | -0.034 | -0.017 | 43.684 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | SER | 0 | -0.010 | -0.005 | 47.039 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | ILE | 0 | 0.003 | -0.018 | 43.893 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | SER | 0 | 0.020 | 0.013 | 48.159 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | GLU | -1 | -0.835 | -0.932 | 49.085 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | GLU | -1 | -0.942 | -0.963 | 49.244 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | GLN | 0 | -0.045 | -0.026 | 46.970 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | ARG | 1 | 0.890 | 0.932 | 43.018 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | GLU | -1 | -0.861 | -0.919 | 44.061 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | LYS | 1 | 0.883 | 0.952 | 43.603 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | ILE | 0 | -0.092 | -0.061 | 39.815 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ALA | 0 | 0.060 | 0.036 | 39.638 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | GLU | -1 | -0.890 | -0.923 | 39.207 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | ARG | 1 | 0.877 | 0.917 | 36.337 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | VAL | 0 | -0.031 | -0.029 | 34.475 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | THR | 0 | 0.036 | 0.020 | 34.382 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | LEU | 0 | -0.031 | -0.013 | 33.854 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | PHE | 0 | -0.031 | -0.024 | 28.331 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | ASP | -1 | -0.764 | -0.863 | 30.009 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | GLN | 0 | -0.045 | -0.024 | 29.536 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | ILE | 0 | -0.022 | -0.012 | 27.521 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | ILE | 0 | -0.022 | -0.004 | 24.568 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | LYS | 1 | 0.983 | 1.000 | 24.713 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | GLN | 0 | 0.000 | -0.013 | 25.177 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | PHE | 0 | -0.053 | -0.016 | 18.898 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ASN | 0 | 0.042 | 0.002 | 20.630 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | LEU | 0 | -0.024 | 0.007 | 20.387 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | ALA | 0 | -0.034 | -0.012 | 21.612 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | ASP | -1 | -0.817 | -0.867 | 16.586 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | GLN | 0 | 0.003 | 0.020 | 12.010 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | SER | 0 | -0.039 | -0.032 | 13.990 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | GLU | -1 | -0.914 | -0.945 | 9.679 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | SER | 0 | -0.046 | -0.045 | 12.060 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | GLN | 0 | 0.013 | -0.005 | 14.479 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | MET | 0 | -0.043 | -0.017 | 15.953 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ILE | 0 | -0.025 | -0.005 | 16.690 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | PRO | 0 | 0.007 | 0.036 | 19.258 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | LYS | 1 | 0.837 | 0.904 | 21.539 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | ASP | -1 | -0.864 | -0.921 | 25.241 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | SER | 0 | 0.011 | -0.034 | 27.838 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | LYS | 1 | 0.853 | 0.924 | 29.542 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | GLU | -1 | -0.808 | -0.902 | 24.717 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | PHE | 0 | -0.013 | -0.025 | 23.787 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | LEU | 0 | -0.044 | -0.019 | 25.943 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | ASN | 0 | 0.045 | 0.004 | 27.174 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | LEU | 0 | 0.056 | 0.026 | 20.830 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | MET | 0 | -0.047 | -0.020 | 22.689 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | MET | 0 | 0.007 | 0.008 | 24.205 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | TYR | 0 | 0.043 | 0.019 | 18.190 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | THR | 0 | -0.036 | -0.022 | 19.112 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | MET | 0 | -0.076 | -0.034 | 20.893 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | TYR | 0 | 0.043 | 0.016 | 23.476 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | PHE | 0 | 0.030 | 0.015 | 15.156 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | LYS | 1 | 0.786 | 0.871 | 18.388 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | ASN | 0 | -0.056 | -0.051 | 20.885 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | ILE | 0 | 0.029 | 0.026 | 21.053 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | ILE | 0 | -0.013 | 0.005 | 16.962 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | LYS | 1 | 0.891 | 0.953 | 20.459 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | LYS | 1 | 0.907 | 0.971 | 23.058 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | HIS | 0 | 0.004 | -0.012 | 22.772 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | LEU | 0 | -0.013 | 0.020 | 17.512 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | THR | 0 | 0.016 | 0.005 | 20.888 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | LEU | 0 | -0.035 | 0.001 | 14.784 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | SER | 0 | -0.022 | -0.046 | 16.789 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | PHE | 0 | 0.064 | 0.000 | 15.505 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | VAL | 0 | -0.031 | -0.002 | 12.833 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | GLU | -1 | -0.771 | -0.849 | 11.699 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | PHE | 0 | 0.051 | 0.026 | 11.429 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | THR | 0 | -0.014 | -0.017 | 8.980 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | ILE | 0 | -0.019 | -0.022 | 7.122 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | LEU | 0 | 0.028 | 0.028 | 6.697 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | ALA | 0 | 0.037 | 0.042 | 8.037 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | ILE | 0 | -0.016 | -0.018 | 2.536 | -0.565 | -0.095 | 0.384 | -0.127 | -0.727 | 0.000 |
167 | A | 167 | ILE | 0 | 0.010 | 0.000 | 2.974 | -1.083 | -0.445 | 0.051 | -0.164 | -0.525 | -0.001 |
168 | A | 168 | THR | 0 | 0.058 | 0.000 | 4.648 | -0.120 | -0.070 | -0.001 | -0.002 | -0.046 | 0.000 |
169 | A | 169 | SER | 0 | -0.063 | -0.020 | 5.319 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | GLN | 0 | -0.069 | -0.051 | 2.399 | -1.702 | -0.789 | 2.930 | -0.985 | -2.858 | -0.011 |
171 | A | 171 | ASN | 0 | -0.019 | -0.002 | 5.544 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | LYS | 1 | 0.919 | 0.959 | 8.651 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | ASN | 0 | -0.068 | -0.022 | 5.839 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | ILE | 0 | -0.019 | -0.007 | 6.383 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | VAL | 0 | 0.007 | 0.006 | 2.418 | -0.050 | -1.356 | 4.684 | -0.545 | -2.833 | 0.000 |
176 | A | 176 | LEU | 0 | -0.001 | 0.004 | 4.790 | -0.068 | 0.045 | -0.001 | -0.015 | -0.096 | 0.000 |
177 | A | 177 | LEU | 0 | 0.015 | -0.008 | 5.615 | 0.746 | 0.746 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | LYS | 1 | 0.921 | 0.950 | 7.541 | 0.642 | 0.642 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | ASP | -1 | -0.834 | -0.913 | 2.622 | -2.086 | -1.517 | 0.216 | -0.195 | -0.590 | -0.001 |
180 | A | 180 | LEU | 0 | 0.000 | 0.010 | 3.494 | -1.535 | -0.120 | 0.315 | -0.464 | -1.265 | 0.000 |
181 | A | 181 | ILE | 0 | -0.093 | -0.084 | 4.475 | -0.835 | -0.898 | 0.005 | 0.101 | -0.044 | 0.000 |
182 | A | 182 | GLU | -1 | -0.954 | -0.955 | 6.259 | -0.640 | -0.640 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | THR | 0 | -0.033 | -0.004 | 3.050 | -3.367 | -1.436 | 0.321 | -0.875 | -1.377 | -0.006 |
184 | A | 184 | ILE | 0 | -0.076 | -0.030 | 5.380 | -0.127 | -0.097 | -0.001 | -0.005 | -0.023 | 0.000 |
185 | A | 185 | HIS | 0 | 0.032 | 0.013 | 8.339 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | HIS | 0 | -0.035 | -0.010 | 10.953 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | LYS | 1 | 1.017 | 1.003 | 11.896 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | TYR | 0 | 0.097 | 0.042 | 13.055 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | PRO | 0 | -0.013 | -0.007 | 14.089 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | GLN | 0 | 0.002 | -0.011 | 15.322 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | THR | 0 | 0.055 | 0.023 | 9.316 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | VAL | 0 | 0.021 | 0.011 | 12.307 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | ARG | 1 | 0.918 | 0.960 | 14.017 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | ALA | 0 | 0.037 | 0.029 | 12.521 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | LEU | 0 | 0.071 | 0.022 | 8.243 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | ASN | 0 | -0.042 | -0.012 | 12.408 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | ASN | 0 | -0.048 | -0.026 | 15.963 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | LEU | 0 | 0.009 | 0.005 | 10.750 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | LYS | 1 | 0.911 | 0.961 | 14.306 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | LYS | 1 | 0.889 | 0.947 | 15.399 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | GLN | 0 | -0.068 | -0.052 | 17.810 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | GLY | 0 | 0.042 | 0.040 | 17.548 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | TYR | 0 | -0.009 | -0.009 | 13.172 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | LEU | 0 | -0.018 | -0.008 | 8.793 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | ILE | 0 | 0.014 | 0.017 | 11.822 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | LYS | 1 | 0.882 | 0.920 | 11.178 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | GLU | -1 | -0.874 | -0.923 | 12.953 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | ARG | 1 | 0.899 | 0.945 | 13.749 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | SER | 0 | -0.031 | -0.017 | 14.900 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | THR | 0 | 0.047 | -0.018 | 16.390 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | GLU | -1 | -0.854 | -0.883 | 19.001 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | ASP | -1 | -0.815 | -0.907 | 15.470 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | GLU | -1 | -0.936 | -0.947 | 16.348 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | ARG | 1 | 0.895 | 0.951 | 15.101 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 215 | LYS | 1 | 0.832 | 0.910 | 11.360 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 216 | ILE | 0 | -0.046 | -0.032 | 11.342 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | LEU | 0 | 0.026 | 0.003 | 9.633 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | ILE | 0 | -0.048 | -0.033 | 6.762 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | HIS | 0 | -0.014 | -0.014 | 7.059 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | MET | 0 | 0.008 | 0.025 | 8.782 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | ASP | -1 | -0.829 | -0.903 | 11.364 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | ASP | -1 | -0.854 | -0.943 | 14.632 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 223 | ALA | 0 | 0.070 | 0.047 | 16.564 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 224 | GLN | 0 | -0.022 | -0.019 | 13.659 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 225 | GLN | 0 | -0.075 | -0.064 | 9.730 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 226 | ASP | -1 | -0.845 | -0.910 | 13.431 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 227 | HIS | 0 | -0.044 | -0.019 | 16.639 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 228 | ALA | 0 | -0.007 | -0.018 | 11.882 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 229 | GLU | -1 | -0.821 | -0.906 | 12.405 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 230 | GLN | 0 | -0.018 | -0.003 | 14.848 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 231 | LEU | 0 | -0.009 | 0.005 | 15.349 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 232 | LEU | 0 | -0.028 | -0.027 | 10.405 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 233 | ALA | 0 | 0.008 | 0.005 | 15.079 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 234 | GLN | 0 | -0.004 | -0.008 | 18.236 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 235 | VAL | 0 | -0.024 | -0.014 | 16.959 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 236 | ASN | 0 | -0.016 | -0.037 | 15.329 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 237 | GLN | 0 | -0.018 | 0.002 | 19.214 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 238 | LEU | 0 | -0.032 | -0.008 | 21.726 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 239 | LEU | 0 | -0.080 | -0.023 | 18.791 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 240 | ALA | 0 | -0.009 | -0.009 | 22.885 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 241 | ASP | -1 | -0.941 | -0.960 | 24.794 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 242 | LYS | 1 | 0.925 | 0.960 | 26.040 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 243 | ASP | -1 | -0.859 | -0.936 | 27.061 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 244 | HIS | 0 | 0.000 | -0.018 | 20.287 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 245 | LEU | 0 | -0.017 | -0.016 | 20.817 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 246 | HIS | 1 | 0.851 | 0.929 | 24.854 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 247 | LEU | 0 | -0.014 | 0.005 | 25.572 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 248 | VAL | 0 | -0.056 | -0.010 | 29.548 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 249 | PHE | 0 | -0.022 | -0.008 | 31.632 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 250 | GLU | -1 | -0.804 | -0.887 | 31.610 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |