FMODB ID: R1RJ8
Calculation Name: 2QLZ-A-Xray307
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2QLZ
Chain ID: A
UniProt ID: Q8U4J2
Base Structure: X-ray
Registration Date: 2021-09-06
Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20200116 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 225 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -2565772.347928 |
---|---|
FMO2-HF: Nuclear repulsion | 2474195.895002 |
FMO2-HF: Total energy | -91576.452926 |
FMO2-MP2: Total energy | -91842.190011 |
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:ACE )
Summations of interaction energy for
fragment #1(A:1:ACE )
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. |
-2.95 | -1.334 | 0.053 | -0.782 | -0.888 | -0.002 |
Interaction energy analysis for fragmet #1(A:1:ACE )
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 | PRO | 0 | -0.002 | 0.011 | 3.654 | 0.469 | 1.853 | 0.012 | -0.690 | -0.706 | -0.002 |
4 | A | 4 | ASP | -1 | -0.811 | -0.902 | 5.574 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | LEU | 0 | 0.008 | -0.021 | 6.778 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | PHE | 0 | 0.015 | 0.037 | 9.483 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | TYR | 0 | 0.021 | 0.015 | 11.357 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | ILE | 0 | -0.076 | -0.036 | 11.260 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | LEU | 0 | 0.025 | -0.006 | 12.725 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | GLY | 0 | -0.002 | 0.018 | 15.145 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | ASN | 0 | -0.025 | -0.021 | 17.213 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | LYS | 1 | 0.978 | 0.979 | 19.822 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | VAL | 0 | 0.037 | 0.018 | 22.595 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | ARG | 1 | 0.891 | 0.953 | 16.648 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | ARG | 1 | 0.947 | 0.966 | 18.262 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ASP | -1 | -0.811 | -0.891 | 19.743 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | LEU | 0 | -0.021 | -0.012 | 20.689 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | LEU | 0 | 0.021 | 0.003 | 15.091 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | SER | 0 | -0.017 | -0.005 | 19.023 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | HIS | 1 | 0.811 | 0.903 | 21.351 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | LEU | 0 | -0.033 | -0.025 | 18.680 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | THR | 0 | -0.010 | 0.005 | 17.974 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 26 | CYS | 0 | -0.094 | -0.033 | 20.588 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | MET | 0 | -0.012 | -0.001 | 21.777 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | GLU | -1 | -0.868 | -0.945 | 24.915 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 27 | TYR | 0 | 0.022 | 0.026 | 25.703 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 28 | PHE | 0 | 0.045 | 0.024 | 29.670 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 29 | SER | 0 | -0.048 | -0.032 | 29.576 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 30 | LEU | 0 | -0.003 | -0.018 | 23.529 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 31 | LEU | 0 | -0.036 | -0.024 | 25.351 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 32 | SER | 0 | 0.008 | 0.000 | 27.770 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 33 | SER | 0 | -0.025 | 0.000 | 29.932 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 34 | LYS | 1 | 0.847 | 0.921 | 32.443 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 35 | VAL | 0 | -0.076 | -0.032 | 27.944 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 36 | SER | 0 | 0.035 | 0.027 | 31.221 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 37 | VAL | 0 | -0.012 | -0.016 | 27.046 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 38 | SER | 0 | 0.042 | 0.022 | 30.406 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 39 | SER | 0 | 0.049 | 0.010 | 29.342 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 40 | THR | 0 | -0.009 | 0.003 | 28.407 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 41 | ALA | 0 | 0.043 | 0.001 | 26.280 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 42 | VAL | 0 | 0.021 | 0.027 | 24.580 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 43 | ALA | 0 | 0.026 | 0.009 | 23.402 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | LYS | 1 | 0.936 | 0.979 | 20.226 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 45 | HIS | 0 | 0.020 | -0.005 | 20.083 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | LEU | 0 | 0.027 | 0.016 | 18.547 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 47 | LYS | 1 | 0.967 | 0.990 | 18.078 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | ILE | 0 | -0.084 | -0.043 | 15.505 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | MET | 0 | 0.045 | 0.022 | 13.892 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | GLU | -1 | -0.857 | -0.908 | 13.272 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | ARG | 1 | 0.884 | 0.933 | 13.568 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 52 | GLU | -1 | -0.871 | -0.927 | 9.270 | -0.600 | -0.600 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 53 | GLY | 0 | 0.033 | 0.029 | 8.776 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 54 | VAL | 0 | -0.024 | -0.012 | 9.307 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 55 | LEU | 0 | -0.065 | -0.032 | 11.182 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 56 | GLN | 0 | 0.036 | 0.026 | 14.388 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 57 | SER | 0 | -0.114 | -0.075 | 16.517 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 58 | TYR | 0 | 0.013 | -0.002 | 18.194 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 59 | GLU | -1 | -0.921 | -0.970 | 23.204 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 60 | LYS | 1 | 0.912 | 0.962 | 26.825 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 61 | GLU | -1 | -0.772 | -0.888 | 30.085 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 62 | GLU | -1 | -0.875 | -0.927 | 33.605 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 63 | ARG | 1 | 0.798 | 0.884 | 36.833 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 64 | PHE | 0 | 0.027 | 0.017 | 36.329 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 65 | ILE | 0 | -0.023 | -0.023 | 35.397 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 66 | GLY | 0 | 0.037 | 0.024 | 36.024 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 67 | PRO | 0 | -0.045 | -0.015 | 36.244 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 68 | THR | 0 | -0.038 | -0.021 | 30.570 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 69 | LYS | 1 | 0.939 | 0.974 | 30.394 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 70 | LYS | 1 | 0.992 | 1.002 | 22.607 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 71 | TYR | 0 | -0.043 | -0.017 | 23.532 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 72 | TYR | 0 | 0.026 | -0.013 | 19.277 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 73 | LYS | 1 | 0.930 | 0.968 | 17.997 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 74 | ILE | 0 | 0.018 | 0.009 | 13.296 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 75 | SER | 0 | -0.003 | -0.007 | 10.999 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 76 | ILE | 0 | -0.028 | 0.000 | 7.256 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 77 | ALA | 0 | 0.025 | 0.005 | 9.553 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 78 | LYS | 1 | 0.919 | 0.964 | 3.074 | -4.910 | -4.678 | 0.041 | -0.092 | -0.182 | 0.000 |
78 | A | 79 | SER | 0 | 0.036 | 0.029 | 9.458 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 80 | TYR | 0 | -0.017 | -0.023 | 5.527 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 81 | VAL | 0 | 0.022 | 0.035 | 10.446 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 82 | PHE | 0 | -0.008 | -0.022 | 11.292 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 83 | THR | 0 | -0.018 | -0.001 | 13.580 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 84 | LEU | 0 | 0.007 | -0.001 | 16.461 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 85 | THR | 0 | -0.004 | 0.007 | 18.947 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 86 | PRO | 0 | -0.003 | -0.019 | 21.956 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 87 | GLU | -1 | -0.887 | -0.932 | 23.675 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 88 | MET | 0 | -0.044 | -0.018 | 18.651 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 89 | PHE | 0 | -0.006 | -0.015 | 12.549 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 90 | TRP | 0 | 0.013 | 0.015 | 11.963 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 91 | TYR | 0 | 0.035 | 0.003 | 6.721 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 92 | LYS | 1 | 0.956 | 0.977 | 7.723 | -0.879 | -0.879 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 93 | GLY | 0 | -0.017 | -0.001 | 5.486 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 94 | LEU | 0 | -0.068 | -0.041 | 6.501 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 95 | ASP | -1 | -0.885 | -0.948 | 6.232 | 1.917 | 1.917 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 96 | LEU | 0 | -0.043 | -0.022 | 8.625 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 97 | GLY | 0 | -0.013 | -0.023 | 11.937 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 98 | ASP | -1 | -0.939 | -0.959 | 14.618 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 99 | ALA | 0 | -0.044 | -0.023 | 17.794 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 100 | GLU | -1 | -0.918 | -0.949 | 19.248 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 101 | LEU | 0 | -0.067 | -0.043 | 21.611 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 102 | ARG | 1 | 0.956 | 0.968 | 20.394 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 103 | ASP | -1 | -0.910 | -0.939 | 24.845 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 104 | PHE | 0 | -0.050 | -0.030 | 20.597 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 105 | GLU | -1 | -0.872 | -0.920 | 25.596 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 106 | ILE | 0 | -0.046 | -0.032 | 22.844 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 107 | SER | 0 | -0.009 | -0.011 | 26.407 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 108 | LEU | 0 | -0.012 | -0.020 | 25.142 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 109 | SER | 0 | -0.025 | 0.002 | 29.166 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 110 | GLY | 0 | 0.009 | -0.007 | 32.467 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 111 | LEU | 0 | -0.085 | -0.042 | 26.740 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 112 | ASP | -1 | -0.857 | -0.932 | 31.157 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 113 | THR | 0 | -0.042 | -0.029 | 32.411 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 114 | GLU | -1 | -1.033 | -1.014 | 34.169 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 115 | PRO | 0 | 0.052 | 0.068 | 32.154 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 116 | SER | 0 | -0.006 | -0.009 | 35.388 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 117 | THR | 0 | -0.047 | -0.030 | 35.994 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 118 | LEU | 0 | 0.087 | 0.026 | 29.692 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 119 | LYS | 1 | 0.941 | 0.968 | 31.206 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 120 | GLU | -1 | -0.849 | -0.917 | 31.447 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 121 | MET | 0 | 0.084 | 0.058 | 29.875 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 122 | ILE | 0 | -0.031 | -0.014 | 26.137 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 123 | THR | 0 | -0.087 | -0.059 | 26.737 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 124 | ASP | -1 | -0.854 | -0.948 | 27.754 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 125 | PHE | 0 | -0.037 | -0.011 | 20.207 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 126 | ILE | 0 | -0.021 | -0.016 | 22.693 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 127 | LYS | 1 | 0.931 | 0.975 | 23.527 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 128 | ALA | 0 | 0.064 | 0.027 | 23.862 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 129 | ASN | 0 | -0.017 | -0.018 | 19.323 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 130 | LYS | 1 | 0.837 | 0.918 | 19.565 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 131 | GLU | -1 | -0.779 | -0.886 | 21.593 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 132 | LEU | 0 | 0.001 | 0.004 | 16.430 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 133 | GLU | -1 | -0.889 | -0.943 | 16.086 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 134 | LYS | 1 | 0.830 | 0.908 | 17.592 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 135 | VAL | 0 | 0.020 | 0.021 | 18.421 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 136 | LEU | 0 | -0.039 | -0.023 | 12.724 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 137 | GLU | -1 | -0.870 | -0.929 | 15.091 | 0.457 | 0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 138 | ALA | 0 | 0.035 | 0.042 | 16.735 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 139 | PHE | 0 | -0.029 | -0.040 | 13.580 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 140 | LYS | 1 | 0.931 | 0.966 | 11.966 | -0.587 | -0.587 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 141 | THR | 0 | -0.016 | -0.019 | 15.051 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 142 | ILE | 0 | -0.007 | -0.004 | 18.303 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 143 | GLU | -1 | -0.807 | -0.883 | 15.566 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 144 | SER | 0 | -0.036 | -0.014 | 15.709 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 145 | TYR | 0 | -0.025 | -0.007 | 17.139 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 146 | ARG | 1 | 0.885 | 0.912 | 20.045 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 147 | SER | 0 | -0.006 | 0.009 | 16.428 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 148 | SER | 0 | -0.014 | -0.015 | 19.258 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 149 | LEU | 0 | -0.051 | -0.021 | 21.264 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 150 | MET | 0 | 0.059 | 0.042 | 21.884 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 151 | ARG | 1 | 0.901 | 0.958 | 21.679 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 152 | LYS | 1 | 0.962 | 0.975 | 23.624 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 153 | ILE | 0 | 0.036 | 0.026 | 26.829 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 154 | LYS | 1 | 0.871 | 0.935 | 22.443 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 155 | GLU | -1 | -0.947 | -0.973 | 26.318 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 156 | ALA | 0 | -0.009 | -0.014 | 29.536 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 157 | TYR | 0 | 0.035 | 0.000 | 31.424 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 158 | LEU | 0 | -0.034 | -0.009 | 30.270 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 159 | LYS | 1 | 0.884 | 0.934 | 31.153 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 160 | GLU | -1 | -0.961 | -0.962 | 35.612 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 161 | ILE | 0 | -0.039 | -0.013 | 36.347 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 162 | GLY | 0 | -0.002 | 0.007 | 35.878 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 163 | ASP | -1 | -0.867 | -0.932 | 36.245 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 164 | MET | 0 | 0.020 | -0.011 | 31.336 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 165 | THR | 0 | -0.039 | -0.017 | 32.342 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 166 | GLN | 0 | 0.067 | 0.036 | 33.751 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 167 | LEU | 0 | 0.021 | 0.012 | 28.456 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 168 | ALA | 0 | -0.032 | -0.019 | 28.808 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 169 | ILE | 0 | 0.011 | 0.014 | 29.240 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 170 | LEU | 0 | 0.033 | 0.023 | 30.248 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 171 | HIS | 0 | 0.003 | -0.017 | 22.236 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 172 | TYR | 0 | -0.045 | -0.038 | 26.281 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 173 | LEU | 0 | -0.031 | -0.034 | 27.327 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 174 | LEU | 0 | 0.000 | 0.014 | 26.731 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 175 | LEU | 0 | -0.097 | -0.036 | 21.469 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 176 | ASN | 0 | -0.053 | -0.012 | 24.355 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 177 | GLY | 0 | 0.033 | 0.021 | 26.661 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 178 | ARG | 1 | 0.950 | 0.971 | 29.859 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 179 | ALA | 0 | 0.027 | 0.009 | 30.813 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 180 | THR | 0 | -0.001 | 0.030 | 33.002 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 181 | VAL | 0 | 0.020 | -0.003 | 35.348 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 182 | GLU | -1 | -0.866 | -0.921 | 36.808 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 183 | GLU | -1 | -0.944 | -0.990 | 31.727 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 184 | LEU | 0 | -0.009 | -0.010 | 31.607 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 185 | SER | 0 | -0.065 | -0.040 | 33.426 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 186 | ASP | -1 | -0.788 | -0.906 | 31.550 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 187 | ARG | 1 | 0.903 | 0.969 | 24.746 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 188 | LEU | 0 | -0.023 | -0.019 | 30.115 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 189 | ASN | 0 | -0.071 | -0.024 | 31.195 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 190 | LEU | 0 | -0.006 | 0.011 | 34.758 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 191 | LYS | 1 | 0.984 | 0.995 | 37.799 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 192 | GLU | -1 | -0.826 | -0.941 | 39.922 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 193 | ARG | 1 | 0.778 | 0.879 | 41.274 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 194 | GLU | -1 | -0.827 | -0.925 | 40.767 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 195 | VAL | 0 | -0.003 | 0.007 | 36.951 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 196 | ARG | 1 | 0.869 | 0.907 | 39.341 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 197 | GLU | -1 | -0.864 | -0.898 | 42.125 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 198 | LYS | 1 | 0.927 | 0.963 | 38.010 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 199 | ILE | 0 | 0.012 | 0.005 | 37.581 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 200 | SER | 0 | -0.061 | -0.024 | 39.743 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 201 | GLU | -1 | -0.902 | -0.959 | 41.583 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 202 | MET | 0 | -0.018 | -0.004 | 34.196 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 203 | ALA | 0 | -0.007 | -0.009 | 39.426 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 204 | ARG | 1 | 0.888 | 0.967 | 41.352 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 205 | PHE | 0 | -0.022 | -0.025 | 38.551 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 206 | VAL | 0 | -0.001 | 0.005 | 35.008 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 207 | PRO | 0 | 0.033 | 0.026 | 37.243 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 208 | VAL | 0 | 0.013 | 0.025 | 36.499 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 209 | LYS | 1 | 0.948 | 0.983 | 38.700 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 210 | ILE | 0 | -0.006 | -0.004 | 39.414 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 211 | ILE | 0 | -0.016 | -0.017 | 38.756 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 212 | ASN | 0 | 0.009 | -0.020 | 41.001 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 213 | ASP | -1 | -0.831 | -0.885 | 43.945 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 214 | ASN | 0 | -0.019 | -0.026 | 39.554 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 215 | THR | 0 | -0.017 | 0.001 | 36.020 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 216 | VAL | 0 | -0.009 | 0.001 | 35.731 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 217 | VAL | 0 | -0.001 | -0.027 | 34.280 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 218 | LEU | 0 | 0.036 | 0.020 | 31.377 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 219 | ASP | -1 | -0.938 | -0.986 | 35.488 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 220 | GLU | -1 | -0.888 | -0.965 | 32.961 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 221 | ASP | -1 | -0.869 | -0.926 | 36.894 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 222 | GLN | 0 | -0.050 | -0.011 | 40.279 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 223 | ILE | 0 | -0.038 | -0.022 | 34.493 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 224 | LEU | 0 | -0.051 | -0.023 | 33.775 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 225 | ARG | 1 | 0.794 | 0.890 | 37.873 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 226 | NME | 0 | 0.034 | 0.040 | 41.666 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |