![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: G6Y71
Calculation Name: 4AEZ-B-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4AEZ
Chain ID: B
UniProt ID: O14417
Base Structure: X-ray
Registration Date: 2023-06-22
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 | 180 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2064405.80173 |
---|---|
FMO2-HF: Nuclear repulsion | 1990647.142075 |
FMO2-HF: Total energy | -73758.659655 |
FMO2-MP2: Total energy | -73973.303498 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F026187/ligand_interaction/ligand_F026187.png)
Ligand Interaction
![ligand interaction](./Kdata/F026187/ligand_interaction/ligand_interaction_F026187.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(B:13:LYS)
Summations of interaction energy for
fragment #1(B:13: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. |
2.443 | 8.753 | 3.056 | -3.52 | -5.846 | -0.007 |
Interaction energy analysis for fragmet #1(B:13: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 | B | 15 | SER | 0 | 0.015 | 0.009 | 3.615 | 4.519 | 6.426 | 0.015 | -0.774 | -1.148 | 0.004 |
4 | B | 16 | SER | 0 | 0.091 | 0.038 | 2.201 | -2.547 | -0.787 | 2.656 | -1.877 | -2.539 | -0.007 |
5 | B | 17 | LYS | 1 | 0.893 | 0.969 | 3.562 | 29.499 | 29.814 | 0.003 | -0.061 | -0.257 | 0.000 |
6 | B | 18 | LEU | 0 | -0.038 | -0.018 | 5.673 | 3.462 | 3.462 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 19 | VAL | 0 | 0.035 | 0.013 | 6.989 | 2.324 | 2.324 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 20 | SER | 0 | 0.034 | 0.007 | 6.705 | 2.306 | 2.306 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 21 | GLU | -1 | -0.861 | -0.917 | 9.177 | -19.768 | -19.768 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 22 | PHE | 0 | 0.016 | 0.009 | 11.194 | 1.421 | 1.421 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 23 | PHE | 0 | 0.059 | 0.017 | 10.331 | 1.034 | 1.034 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 24 | GLU | -1 | -0.807 | -0.875 | 13.416 | -15.078 | -15.078 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 25 | TYR | 0 | -0.003 | -0.015 | 15.332 | 1.151 | 1.151 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 26 | ALA | 0 | -0.004 | 0.018 | 16.733 | 0.837 | 0.837 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 27 | VAL | 0 | 0.034 | 0.012 | 17.433 | 0.664 | 0.664 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 28 | ASN | 0 | -0.011 | -0.018 | 19.020 | 1.041 | 1.041 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 29 | SER | 0 | -0.021 | -0.020 | 21.046 | 0.538 | 0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 30 | ILE | 0 | 0.001 | 0.004 | 20.995 | 0.432 | 0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 31 | LEU | 0 | -0.007 | -0.002 | 22.966 | 0.426 | 0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 32 | PHE | 0 | -0.023 | -0.001 | 25.649 | 0.397 | 0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 33 | GLN | 0 | -0.039 | -0.042 | 25.916 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 34 | ARG | 1 | 0.757 | 0.847 | 27.565 | 9.310 | 9.310 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 35 | GLY | 0 | 0.022 | 0.023 | 29.976 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 36 | ILE | 0 | -0.069 | -0.029 | 27.624 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 37 | TYR | 0 | 0.001 | -0.001 | 26.658 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 38 | PRO | 0 | 0.065 | 0.028 | 30.857 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 39 | ALA | 0 | 0.011 | -0.010 | 31.649 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 40 | GLU | -1 | -0.963 | -0.976 | 31.631 | -8.137 | -8.137 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 41 | ASP | -1 | -0.838 | -0.904 | 29.711 | -9.002 | -9.002 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 42 | PHE | 0 | -0.076 | -0.051 | 24.814 | -0.577 | -0.577 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 43 | LYS | 1 | 0.953 | 0.989 | 25.321 | 11.526 | 11.526 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 44 | VAL | 0 | 0.012 | 0.001 | 26.317 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 45 | VAL | 0 | -0.040 | -0.019 | 21.635 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 46 | ARG | 1 | 0.881 | 0.940 | 23.587 | 11.528 | 11.528 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 47 | LYS | 1 | 0.867 | 0.931 | 14.075 | 18.139 | 18.139 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 48 | TYR | 0 | 0.093 | 0.042 | 13.773 | 0.696 | 0.696 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 49 | GLY | 0 | 0.001 | 0.011 | 19.538 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 50 | LEU | 0 | -0.014 | -0.012 | 21.943 | 0.632 | 0.632 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 51 | ASN | 0 | -0.008 | -0.007 | 24.055 | -0.505 | -0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 52 | MET | 0 | 0.007 | 0.025 | 19.799 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 53 | LEU | 0 | 0.037 | 0.019 | 23.687 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 54 | VAL | 0 | -0.040 | -0.031 | 20.865 | -0.434 | -0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 55 | SER | 0 | 0.057 | 0.033 | 23.254 | 0.364 | 0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 56 | VAL | 0 | -0.072 | -0.061 | 24.424 | -0.439 | -0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 57 | ASP | -1 | -0.775 | -0.876 | 26.973 | -9.550 | -9.550 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 58 | GLU | -1 | -0.812 | -0.896 | 25.737 | -11.444 | -11.444 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 59 | GLU | -1 | -0.912 | -0.936 | 25.320 | -9.755 | -9.755 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 60 | VAL | 0 | 0.020 | 0.006 | 23.953 | -0.453 | -0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 61 | LYS | 1 | 0.763 | 0.861 | 21.914 | 10.924 | 10.924 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 62 | THR | 0 | -0.035 | -0.032 | 20.590 | -0.808 | -0.808 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 63 | TYR | 0 | -0.016 | 0.005 | 20.605 | -0.568 | -0.568 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 64 | ILE | 0 | 0.019 | 0.001 | 17.625 | -0.576 | -0.576 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 65 | ARG | 1 | 0.834 | 0.893 | 16.512 | 14.089 | 14.089 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 66 | LYS | 1 | 0.869 | 0.933 | 15.695 | 10.946 | 10.946 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 67 | ILE | 0 | 0.031 | 0.024 | 15.800 | -0.865 | -0.865 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 68 | VAL | 0 | 0.024 | 0.006 | 11.903 | -0.926 | -0.926 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 69 | SER | 0 | -0.036 | -0.020 | 11.293 | -1.660 | -1.660 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 70 | GLN | 0 | 0.007 | 0.002 | 10.932 | -1.561 | -1.561 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 71 | LEU | 0 | 0.033 | 0.017 | 10.986 | -0.944 | -0.944 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 72 | HIS | 0 | -0.011 | -0.004 | 4.240 | -1.503 | -1.354 | -0.001 | -0.011 | -0.137 | 0.000 |
61 | B | 73 | LYS | 1 | 0.848 | 0.922 | 6.346 | 16.414 | 16.414 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 74 | TRP | 0 | 0.027 | 0.007 | 7.911 | -1.564 | -1.564 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 75 | MET | 0 | -0.017 | 0.013 | 5.229 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 76 | PHE | 0 | -0.140 | -0.062 | 2.890 | -6.453 | -4.675 | 0.386 | -0.763 | -1.401 | -0.004 |
65 | B | 77 | ALA | 0 | -0.011 | -0.005 | 4.400 | -1.999 | -1.890 | -0.001 | -0.012 | -0.095 | 0.000 |
66 | B | 78 | LYS | 1 | 0.875 | 0.929 | 5.716 | 33.335 | 33.335 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 79 | LYS | 1 | 0.822 | 0.890 | 8.299 | 19.331 | 19.331 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 80 | ILE | 0 | -0.011 | 0.003 | 9.464 | 1.177 | 1.177 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 81 | GLN | 0 | -0.007 | -0.012 | 11.759 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 82 | LYS | 1 | 0.828 | 0.913 | 14.561 | 14.069 | 14.069 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 83 | LEU | 0 | 0.000 | 0.014 | 14.362 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 84 | ILE | 0 | -0.044 | -0.022 | 16.468 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 85 | LEU | 0 | -0.023 | 0.002 | 20.183 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 86 | VAL | 0 | -0.008 | 0.004 | 22.288 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 87 | ILE | 0 | 0.013 | 0.003 | 25.956 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 88 | THR | 0 | -0.008 | -0.028 | 28.799 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 89 | SER | 0 | 0.035 | -0.007 | 31.999 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 90 | LYS | 1 | 0.899 | 0.933 | 34.098 | 8.003 | 8.003 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 91 | CYS | 0 | -0.076 | -0.016 | 36.589 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 92 | SER | 0 | 0.040 | 0.012 | 38.878 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 93 | GLY | 0 | -0.014 | 0.003 | 36.056 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 94 | GLU | -1 | -0.870 | -0.912 | 35.286 | -7.695 | -7.695 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 95 | ASP | -1 | -0.822 | -0.877 | 30.664 | -9.066 | -9.066 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 96 | LEU | 0 | 0.048 | 0.013 | 32.217 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 97 | GLU | -1 | -0.736 | -0.849 | 28.168 | -9.353 | -9.353 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 98 | ARG | 1 | 0.794 | 0.886 | 23.752 | 10.577 | 10.577 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 99 | TRP | 0 | -0.003 | -0.017 | 22.099 | -0.283 | -0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 100 | GLN | 0 | 0.017 | 0.010 | 20.183 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 101 | PHE | 0 | -0.015 | -0.022 | 15.641 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 102 | ASN | 0 | -0.035 | -0.021 | 16.370 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 103 | VAL | 0 | -0.017 | -0.023 | 10.082 | -0.681 | -0.681 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 104 | GLU | -1 | -0.870 | -0.942 | 13.173 | -14.943 | -14.943 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 105 | MET | 0 | -0.047 | -0.030 | 9.039 | -2.281 | -2.281 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 106 | VAL | 0 | -0.031 | -0.011 | 11.761 | 1.241 | 1.241 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 107 | ASP | -1 | -0.948 | -0.962 | 13.710 | -17.666 | -17.666 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 117 | ASN | 0 | 0.037 | 0.005 | 9.751 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 118 | LYS | 1 | 0.825 | 0.881 | 10.931 | 24.498 | 24.498 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 119 | GLU | -1 | -0.900 | -0.954 | 12.868 | -16.066 | -16.066 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 120 | ASP | -1 | -0.793 | -0.880 | 11.310 | -22.407 | -22.407 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 121 | GLU | -1 | -0.861 | -0.908 | 9.805 | -27.174 | -27.174 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 122 | LEU | 0 | -0.002 | -0.003 | 12.268 | 1.012 | 1.012 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 123 | ARG | 1 | 0.798 | 0.873 | 13.068 | 21.320 | 21.320 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 124 | VAL | 0 | 0.006 | 0.005 | 11.643 | 0.671 | 0.671 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 125 | GLN | 0 | -0.026 | -0.018 | 13.690 | 1.679 | 1.679 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 126 | LYS | 1 | 0.878 | 0.927 | 16.726 | 13.970 | 13.970 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 127 | GLU | -1 | -0.799 | -0.889 | 16.534 | -17.047 | -17.047 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 128 | ILE | 0 | -0.007 | 0.006 | 12.726 | 0.574 | 0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 129 | GLN | 0 | -0.019 | -0.006 | 17.288 | 0.965 | 0.965 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 130 | ALA | 0 | -0.022 | -0.014 | 20.598 | 0.630 | 0.630 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 131 | LEU | 0 | -0.017 | 0.001 | 17.162 | 0.524 | 0.524 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 132 | ILE | 0 | 0.032 | 0.005 | 18.062 | 0.432 | 0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 133 | ALA | 0 | -0.006 | -0.002 | 21.492 | 0.516 | 0.516 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 134 | GLN | 0 | 0.015 | -0.007 | 24.003 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 135 | ILE | 0 | 0.018 | 0.012 | 20.038 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 136 | THR | 0 | -0.002 | 0.013 | 24.513 | 0.335 | 0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 137 | ALA | 0 | -0.024 | -0.007 | 27.133 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 138 | THR | 0 | -0.028 | -0.016 | 26.839 | 0.359 | 0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 139 | VAL | 0 | -0.005 | -0.002 | 29.717 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 140 | THR | 0 | -0.099 | -0.060 | 32.257 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 141 | PHE | 0 | 0.002 | -0.002 | 29.430 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 142 | LEU | 0 | -0.051 | 0.000 | 28.974 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 143 | PRO | 0 | 0.019 | 0.029 | 33.717 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 144 | GLN | 0 | -0.004 | -0.012 | 35.050 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 145 | LEU | 0 | -0.013 | -0.004 | 31.557 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 146 | GLU | -1 | -0.940 | -0.968 | 36.192 | -6.867 | -6.867 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 147 | GLU | -1 | -0.823 | -0.879 | 38.048 | -6.994 | -6.994 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 148 | GLN | 0 | -0.019 | -0.007 | 33.199 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 149 | CYS | 0 | -0.033 | -0.007 | 32.067 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 150 | THR | 0 | -0.014 | -0.015 | 29.808 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 151 | PHE | 0 | 0.025 | -0.001 | 22.225 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 152 | ASN | 0 | -0.025 | 0.000 | 24.859 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 153 | VAL | 0 | 0.008 | -0.002 | 19.025 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 154 | LEU | 0 | 0.018 | 0.016 | 20.540 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 155 | VAL | 0 | 0.005 | -0.006 | 14.923 | -0.478 | -0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 156 | TYR | 0 | -0.015 | 0.011 | 17.252 | 0.629 | 0.629 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 157 | ALA | 0 | 0.031 | 0.001 | 15.331 | -0.815 | -0.815 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 158 | ASP | -1 | -0.783 | -0.857 | 14.008 | -16.298 | -16.298 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 159 | LYS | 1 | 0.937 | 0.963 | 16.770 | 11.528 | 11.528 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 160 | ASP | -1 | -0.858 | -0.898 | 15.909 | -15.965 | -15.965 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 161 | SER | 0 | -0.019 | -0.040 | 14.846 | -0.928 | -0.928 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 162 | GLU | -1 | -0.931 | -0.951 | 14.624 | -14.262 | -14.262 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 163 | VAL | 0 | -0.002 | -0.007 | 15.819 | -0.594 | -0.594 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 164 | PRO | 0 | -0.029 | -0.016 | 16.488 | 0.450 | 0.450 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 165 | THR | 0 | 0.049 | 0.014 | 19.268 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 166 | ASP | -1 | -0.920 | -0.944 | 20.352 | -11.552 | -11.552 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 167 | TRP | 0 | -0.049 | -0.027 | 16.350 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 168 | VAL | 0 | 0.020 | 0.010 | 21.097 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 169 | ASP | -1 | -0.935 | -0.956 | 23.528 | -10.913 | -10.913 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 170 | SER | 0 | -0.020 | -0.026 | 24.483 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 171 | ASP | -1 | -0.874 | -0.920 | 25.825 | -9.383 | -9.383 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 172 | PRO | 0 | -0.015 | -0.014 | 24.964 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 173 | ARG | 1 | 0.863 | 0.892 | 25.927 | 9.134 | 9.134 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 174 | ILE | 0 | -0.046 | -0.021 | 27.106 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 175 | LEU | 0 | -0.053 | -0.013 | 29.078 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 176 | ARG | 1 | 0.888 | 0.947 | 31.637 | 8.153 | 8.153 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 177 | ASP | -1 | -0.913 | -0.968 | 35.147 | -7.368 | -7.368 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 178 | ALA | 0 | -0.042 | -0.018 | 32.258 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 179 | GLU | -1 | -0.905 | -0.933 | 33.722 | -7.877 | -7.877 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 180 | GLN | 0 | -0.029 | -0.039 | 28.696 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 181 | VAL | 0 | -0.012 | 0.007 | 27.889 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 182 | GLN | 0 | -0.039 | -0.018 | 21.676 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 183 | LEU | 0 | -0.021 | -0.010 | 22.666 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 184 | ARG | 1 | 0.929 | 0.964 | 21.598 | 11.610 | 11.610 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 185 | SER | 0 | 0.030 | 0.005 | 17.325 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 186 | PHE | 0 | -0.058 | -0.025 | 11.022 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 187 | SER | 0 | 0.039 | 0.016 | 13.080 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 188 | THR | 0 | -0.044 | -0.042 | 7.685 | -0.369 | -0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 189 | SER | 0 | 0.000 | -0.005 | 6.656 | 0.762 | 0.762 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 190 | MET | 0 | -0.062 | -0.026 | 4.281 | -0.444 | -0.234 | -0.001 | -0.018 | -0.192 | 0.000 |
170 | B | 191 | HIS | 0 | 0.093 | 0.049 | 4.524 | 0.614 | 0.696 | -0.001 | -0.004 | -0.077 | 0.000 |
171 | B | 192 | LYS | 1 | 0.942 | 0.983 | 9.645 | 15.544 | 15.544 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 193 | ILE | 0 | -0.026 | -0.006 | 10.002 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 194 | ASP | -1 | -0.799 | -0.888 | 14.015 | -13.551 | -13.551 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 195 | CYS | 0 | -0.033 | 0.000 | 17.613 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 196 | GLN | 0 | 0.038 | 0.031 | 20.083 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 197 | VAL | 0 | 0.025 | 0.012 | 23.372 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 198 | ALA | 0 | 0.002 | 0.006 | 25.964 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 199 | TYR | 0 | 0.037 | -0.001 | 28.878 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 200 | ARG | 1 | 0.889 | 0.933 | 31.843 | 7.721 | 7.721 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 201 | VAL | 0 | 0.013 | 0.022 | 35.465 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |