![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 14MMZ
Calculation Name: 3IRA-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3IRA
Chain ID: A
UniProt ID: Q8PZ75
Base Structure: X-ray
Registration Date: 2023-06-19
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 | 171 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1965799.920013 |
---|---|
FMO2-HF: Nuclear repulsion | 1894434.432236 |
FMO2-HF: Total energy | -71365.487777 |
FMO2-MP2: Total energy | -71569.990497 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F021048/ligand_interaction/ligand_F021048.png)
Ligand Interaction
![ligand interaction](./Kdata/F021048/ligand_interaction/ligand_interaction_F021048.png)
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:0:ALA)
Summations of interaction energy for
fragment #1(A:0:ALA)
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. |
2.059 | 4.221 | 1.235 | -1.227 | -2.17 | -0.001 |
Interaction energy analysis for fragmet #1(A:0:ALA)
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 | 2 | PRO | 0 | -0.039 | -0.005 | 3.874 | 0.372 | 1.739 | -0.013 | -0.626 | -0.728 | 0.003 |
4 | A | 3 | ASN | 0 | 0.044 | 0.020 | 5.857 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 4 | ARG | 1 | 0.872 | 0.888 | 9.129 | 0.478 | 0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 5 | LEU | 0 | -0.013 | 0.003 | 11.262 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 6 | ILE | 0 | -0.014 | 0.003 | 7.803 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 7 | LYS | 1 | 0.840 | 0.913 | 10.842 | 0.687 | 0.687 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 8 | GLU | -1 | -0.900 | -0.936 | 14.219 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 9 | LYS | 1 | 0.921 | 0.944 | 15.547 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 10 | SER | 0 | 0.049 | 0.016 | 17.921 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 11 | PRO | 0 | 0.017 | 0.002 | 15.775 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 12 | TYR | 0 | 0.028 | 0.023 | 14.786 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 13 | LEU | 0 | 0.025 | 0.001 | 14.706 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 14 | LEU | 0 | -0.005 | 0.000 | 11.805 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 15 | GLN | 0 | -0.073 | -0.025 | 10.079 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 16 | HIS | 0 | -0.031 | -0.028 | 10.124 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 17 | ALA | 0 | 0.006 | 0.009 | 8.125 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 18 | TYR | 0 | -0.016 | -0.014 | 2.360 | -0.576 | 0.131 | 1.249 | -0.600 | -1.357 | -0.004 |
20 | A | 19 | ASN | 0 | -0.019 | 0.005 | 5.084 | 0.256 | 0.344 | -0.001 | -0.001 | -0.085 | 0.000 |
21 | A | 20 | PRO | 0 | 0.096 | 0.059 | 7.203 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 21 | VAL | 0 | -0.024 | 0.003 | 8.127 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 22 | ASP | -1 | -0.889 | -0.959 | 10.438 | -0.611 | -0.611 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 23 | TRP | 0 | -0.110 | -0.070 | 10.999 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 24 | TYR | 0 | -0.024 | -0.017 | 13.305 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 25 | PRO | 0 | 0.069 | 0.044 | 15.951 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 26 | TRP | 0 | 0.018 | -0.013 | 18.131 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 27 | GLY | 0 | 0.012 | -0.005 | 21.837 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 28 | GLU | -1 | -0.861 | -0.930 | 23.486 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 29 | GLU | -1 | -0.806 | -0.873 | 18.671 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 30 | ALA | 0 | 0.051 | 0.033 | 20.165 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 31 | PHE | 0 | 0.053 | 0.001 | 21.315 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 32 | GLU | -1 | -0.885 | -0.919 | 24.352 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 33 | LYS | 1 | 0.882 | 0.958 | 15.651 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 34 | ALA | 0 | 0.021 | 0.011 | 22.540 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 35 | ARG | 1 | 0.853 | 0.894 | 23.983 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 36 | LYS | 1 | 0.817 | 0.911 | 22.511 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 37 | GLU | -1 | -0.914 | -0.954 | 20.185 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 38 | ASN | 0 | -0.022 | -0.004 | 24.762 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 39 | LYS | 1 | 0.877 | 0.953 | 18.813 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 40 | PRO | 0 | 0.019 | 0.008 | 24.410 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 41 | VAL | 0 | -0.009 | -0.015 | 22.286 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 42 | PHE | 0 | -0.007 | 0.009 | 19.567 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 43 | LEU | 0 | -0.003 | -0.008 | 20.360 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 44 | SER | 0 | 0.021 | 0.017 | 18.581 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 45 | ILE | 0 | -0.036 | -0.023 | 20.171 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 46 | GLY | 0 | 0.011 | -0.022 | 20.747 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 47 | TYR | 0 | 0.017 | 0.008 | 21.176 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 48 | SER | 0 | 0.054 | 0.029 | 19.472 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 49 | THR | 0 | -0.022 | 0.002 | 20.470 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 50 | CYS | 0 | -0.048 | 0.012 | 19.553 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 51 | HIS | 0 | 0.026 | 0.002 | 21.740 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 52 | TRP | 0 | 0.031 | 0.002 | 21.874 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | HIS | 0 | 0.009 | 0.005 | 17.341 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | MET | 0 | -0.044 | -0.004 | 17.277 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | MET | 0 | 0.010 | 0.013 | 18.481 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | ALA | 0 | 0.012 | 0.006 | 13.642 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | HIS | 0 | 0.022 | 0.019 | 13.771 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | GLU | -1 | -0.884 | -0.920 | 14.949 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | SER | 0 | -0.011 | -0.023 | 16.470 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | PHE | 0 | -0.011 | -0.017 | 13.128 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | GLU | -1 | -0.909 | -0.958 | 9.398 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ASP | -1 | -0.808 | -0.884 | 10.584 | 0.512 | 0.512 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | GLU | -1 | -0.877 | -0.969 | 7.521 | 1.005 | 1.005 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | GLU | -1 | -0.906 | -0.933 | 11.632 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | VAL | 0 | -0.009 | -0.023 | 15.257 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | ALA | 0 | 0.025 | 0.023 | 11.551 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | GLY | 0 | 0.017 | 0.012 | 13.506 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | LEU | 0 | 0.016 | 0.006 | 14.199 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | MET | 0 | -0.061 | -0.037 | 15.639 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | ASN | 0 | -0.019 | -0.010 | 11.087 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | GLU | -1 | -0.966 | -0.974 | 15.548 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | ALA | 0 | -0.031 | -0.008 | 18.492 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | PHE | 0 | -0.013 | -0.018 | 19.121 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | VAL | 0 | -0.038 | 0.004 | 18.407 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | SER | 0 | 0.040 | 0.015 | 15.890 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | ILE | 0 | -0.038 | -0.017 | 16.956 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | LYS | 1 | 0.863 | 0.952 | 15.137 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | VAL | 0 | 0.006 | -0.008 | 17.683 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | ASP | -1 | -0.760 | -0.868 | 19.533 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | ARG | 1 | 0.856 | 0.933 | 21.169 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | GLU | -1 | -0.948 | -0.992 | 23.624 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | GLU | -1 | -0.926 | -0.956 | 21.145 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ARG | 1 | 0.786 | 0.853 | 24.383 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | PRO | 0 | 0.064 | 0.034 | 26.393 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | ASP | -1 | -0.774 | -0.858 | 29.125 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | ILE | 0 | -0.001 | 0.004 | 25.567 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | ASP | -1 | -0.804 | -0.909 | 26.940 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | ASN | 0 | -0.046 | -0.029 | 28.324 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | ILE | 0 | -0.005 | 0.014 | 31.063 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | TYR | 0 | 0.037 | -0.010 | 27.808 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | MET | 0 | -0.005 | 0.018 | 29.544 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | THR | 0 | -0.031 | -0.025 | 31.535 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | VAL | 0 | 0.012 | 0.010 | 31.627 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | CYS | 0 | -0.023 | -0.003 | 30.436 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | GLN | 0 | -0.053 | -0.025 | 32.480 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | ILE | 0 | -0.041 | -0.007 | 35.776 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | ILE | 0 | 0.009 | 0.013 | 32.886 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | LEU | 0 | -0.071 | -0.037 | 30.882 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | GLY | 0 | -0.003 | 0.012 | 35.596 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | ARG | 1 | 0.860 | 0.916 | 30.743 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | GLY | 0 | 0.046 | 0.000 | 31.956 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | GLY | 0 | -0.024 | -0.012 | 29.863 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | TRP | 0 | -0.044 | -0.034 | 24.754 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | PRO | 0 | 0.045 | -0.012 | 21.451 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | LEU | 0 | -0.066 | -0.014 | 23.573 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | ASN | 0 | -0.002 | -0.013 | 21.485 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | ILE | 0 | 0.015 | 0.005 | 24.285 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | ILE | 0 | 0.004 | 0.021 | 24.540 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | MET | 0 | -0.038 | -0.004 | 26.001 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | THR | 0 | 0.029 | 0.016 | 27.089 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | PRO | 0 | 0.043 | 0.024 | 26.983 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | GLY | 0 | -0.065 | -0.035 | 28.223 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | LYS | 1 | 0.824 | 0.911 | 27.813 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | LYS | 1 | 0.814 | 0.898 | 30.203 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | PRO | 0 | 0.003 | -0.009 | 30.459 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | PHE | 0 | 0.067 | 0.019 | 28.081 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | PHE | 0 | 0.026 | 0.011 | 27.322 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ALA | 0 | 0.005 | 0.005 | 28.535 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | GLY | 0 | 0.028 | 0.010 | 27.313 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | THR | 0 | 0.031 | 0.037 | 26.668 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | TYR | 0 | -0.095 | -0.097 | 22.117 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | ILE | 0 | -0.025 | -0.009 | 23.112 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | PRO | 0 | -0.007 | 0.020 | 22.350 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | LYS | 1 | 0.851 | 0.921 | 17.367 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | ASN | 0 | -0.005 | -0.015 | 21.567 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | THR | 0 | -0.012 | -0.036 | 24.751 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | ARG | 1 | 0.872 | 0.943 | 25.872 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | PHE | 0 | 0.015 | -0.005 | 30.857 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | ASN | 0 | -0.014 | -0.002 | 34.159 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | GLN | 0 | 0.020 | 0.006 | 28.568 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | ILE | 0 | 0.035 | 0.033 | 27.728 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | GLY | 0 | 0.027 | 0.009 | 25.341 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | MET | 0 | -0.001 | -0.013 | 19.149 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | LEU | 0 | -0.017 | -0.009 | 19.109 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | GLU | -1 | -0.791 | -0.848 | 22.209 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | LEU | 0 | -0.036 | -0.011 | 24.445 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | VAL | 0 | 0.000 | 0.000 | 19.899 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | PRO | 0 | 0.016 | 0.010 | 22.544 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | ARG | 1 | 0.895 | 0.934 | 24.661 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | ILE | 0 | -0.007 | -0.004 | 25.554 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | LYS | 1 | 0.846 | 0.903 | 22.706 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | GLU | -1 | -0.873 | -0.934 | 26.102 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | ILE | 0 | -0.011 | -0.009 | 29.248 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | TRP | 0 | -0.057 | -0.021 | 27.597 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | GLU | -1 | -0.876 | -0.923 | 26.256 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | GLN | 0 | -0.091 | -0.050 | 30.781 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | GLN | 0 | -0.052 | -0.035 | 33.685 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | HIS | 0 | 0.031 | 0.020 | 31.295 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | GLU | -1 | -0.910 | -0.967 | 34.581 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | GLU | -1 | -0.856 | -0.907 | 37.100 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | VAL | 0 | -0.016 | -0.010 | 31.353 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | LEU | 0 | -0.027 | -0.013 | 33.760 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | ASP | -1 | -0.822 | -0.883 | 36.220 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | SER | 0 | 0.028 | -0.006 | 35.875 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | ALA | 0 | -0.052 | -0.031 | 33.947 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | GLU | -1 | -0.869 | -0.907 | 35.702 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | LYS | 1 | 0.773 | 0.862 | 38.813 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | ILE | 0 | -0.060 | -0.017 | 35.741 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | THR | 0 | -0.030 | -0.005 | 38.260 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | SER | 0 | 0.046 | 0.008 | 36.994 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | THR | 0 | -0.010 | -0.004 | 37.639 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | ILE | 0 | 0.040 | 0.024 | 31.900 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | GLN | 0 | 0.023 | 0.002 | 30.906 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | GLU | -1 | -0.817 | -0.903 | 34.279 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | MET | 0 | 0.037 | 0.036 | 34.962 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | ILE | 0 | -0.028 | -0.005 | 29.908 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | LYS | 1 | 0.737 | 0.846 | 32.977 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | GLU | -1 | -0.950 | -0.975 | 35.148 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | SER | 0 | -0.068 | -0.039 | 32.650 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | SER | 0 | -0.086 | -0.019 | 32.789 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |