![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: MNYNZ
Calculation Name: 3HP4-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3HP4
Chain ID: A
UniProt ID: Q1G1I7
Base Structure: X-ray
Registration Date: 2023-09-23
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 | 183 |
LigandCharge | MIR=-1 |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2025506.115253 |
---|---|
FMO2-HF: Nuclear repulsion | 1952396.897466 |
FMO2-HF: Total energy | -73109.217788 |
FMO2-MP2: Total energy | -73319.394192 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F037475/ligand_interaction/ligand_F037475.png)
Ligand Interaction
![ligand interaction](./Kdata/F037475/ligand_interaction/ligand_interaction_F037475.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:2:ASP)
Summations of interaction energy for
fragment #1(A:2:ASP)
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. |
89.963 | 91.071 | 18.125 | -10.479 | -8.755 | 0.054 |
Interaction energy analysis for fragmet #1(A:2:ASP)
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 | 4 | THR | 0 | 0.039 | 0.010 | 1.658 | -38.665 | -40.621 | 15.191 | -7.794 | -5.441 | 0.073 |
4 | A | 5 | ILE | 0 | -0.042 | -0.035 | 4.011 | -6.357 | -6.095 | 0.006 | -0.127 | -0.142 | 0.001 |
5 | A | 6 | LEU | 0 | 0.008 | 0.013 | 7.650 | -2.625 | -2.625 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 7 | ILE | 0 | -0.008 | -0.010 | 10.269 | -1.725 | -1.725 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 8 | LEU | 0 | 0.003 | -0.003 | 13.560 | -0.960 | -0.960 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 9 | GLY | 0 | 0.073 | 0.023 | 16.364 | -0.705 | -0.705 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 10 | ASP | -1 | -0.813 | -0.898 | 19.359 | 12.925 | 12.925 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 11 | MIR | -1 | -0.776 | -0.872 | 22.360 | 11.752 | 11.752 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 12 | LEU | 0 | -0.088 | -0.037 | 23.526 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 13 | SER | 0 | 0.008 | -0.015 | 18.424 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 14 | ALA | 0 | -0.023 | 0.001 | 19.531 | 0.761 | 0.761 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 15 | ALA | 0 | -0.026 | -0.004 | 21.656 | -0.309 | -0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 16 | TYR | 0 | 0.030 | 0.016 | 23.937 | -0.384 | -0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 17 | GLY | 0 | -0.007 | -0.002 | 27.098 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 18 | LEU | 0 | -0.084 | -0.027 | 26.096 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 19 | GLN | 0 | 0.026 | 0.014 | 26.330 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 20 | GLN | 0 | 0.048 | 0.022 | 18.174 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 21 | GLU | -1 | -0.919 | -0.983 | 21.206 | 13.917 | 13.917 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 22 | GLU | -1 | -0.879 | -0.930 | 22.276 | 11.096 | 11.096 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 23 | GLY | 0 | 0.010 | 0.003 | 21.661 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 24 | TRP | 0 | 0.016 | -0.002 | 15.741 | 0.872 | 0.872 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 25 | VAL | 0 | 0.006 | 0.011 | 14.334 | 0.470 | 0.470 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 26 | LYS | 1 | 0.822 | 0.907 | 15.603 | -14.729 | -14.729 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 27 | LEU | 0 | -0.005 | -0.003 | 17.204 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 28 | LEU | 0 | -0.059 | -0.026 | 13.871 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 29 | GLN | 0 | -0.006 | -0.021 | 9.461 | 1.437 | 1.437 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 30 | ASP | -1 | -0.766 | -0.867 | 13.704 | 16.539 | 16.539 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 31 | LYS | 1 | 0.758 | 0.863 | 15.816 | -16.187 | -16.187 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 32 | TYR | 0 | 0.044 | -0.010 | 10.524 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 33 | ASP | -1 | -0.835 | -0.906 | 11.875 | 24.048 | 24.048 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 34 | ALA | 0 | -0.087 | -0.042 | 13.370 | -0.600 | -0.600 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 35 | GLU | -1 | -0.864 | -0.904 | 13.693 | 15.861 | 15.861 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 36 | GLN | 0 | -0.089 | -0.032 | 11.399 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 37 | SER | 0 | -0.012 | 0.001 | 8.524 | 1.148 | 1.148 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 38 | ASP | -1 | -0.836 | -0.909 | 2.201 | 35.061 | 36.182 | 2.349 | -1.757 | -1.712 | -0.026 |
38 | A | 39 | ILE | 0 | -0.051 | -0.016 | 4.433 | 6.153 | 6.262 | -0.001 | -0.014 | -0.095 | 0.000 |
39 | A | 40 | VAL | 0 | 0.004 | 0.016 | 5.426 | -4.573 | -4.573 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 41 | LEU | 0 | -0.043 | -0.017 | 6.869 | 2.189 | 2.189 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 42 | ILE | 0 | 0.026 | 0.022 | 7.330 | -1.806 | -1.806 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 43 | ASN | 0 | -0.016 | -0.017 | 10.742 | -0.854 | -0.854 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | ALA | 0 | 0.026 | 0.027 | 14.351 | -0.594 | -0.594 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 45 | SER | 0 | -0.022 | -0.014 | 16.062 | -0.961 | -0.961 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | ILE | 0 | -0.040 | -0.016 | 19.025 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 47 | SER | 0 | 0.009 | -0.016 | 22.536 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | GLY | 0 | 0.002 | 0.001 | 25.776 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | GLU | -1 | -0.830 | -0.886 | 22.040 | 13.234 | 13.234 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | THR | 0 | -0.070 | -0.041 | 25.355 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | SER | 0 | 0.041 | -0.017 | 23.994 | 0.372 | 0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 52 | GLY | 0 | -0.029 | -0.022 | 24.243 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 53 | GLY | 0 | -0.061 | -0.039 | 25.600 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 54 | ALA | 0 | 0.081 | 0.044 | 20.296 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 55 | LEU | 0 | -0.036 | -0.017 | 20.786 | 0.566 | 0.566 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 56 | ARG | 1 | 0.874 | 0.932 | 22.153 | -11.466 | -11.466 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 57 | ARG | 1 | 0.844 | 0.901 | 18.660 | -16.149 | -16.149 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 58 | LEU | 0 | -0.007 | 0.013 | 14.775 | 0.428 | 0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 59 | ASP | -1 | -0.806 | -0.883 | 16.210 | 17.395 | 17.395 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 60 | ALA | 0 | 0.031 | 0.016 | 16.237 | 0.844 | 0.844 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 61 | LEU | 0 | -0.021 | -0.010 | 13.890 | 0.687 | 0.687 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 62 | LEU | 0 | -0.021 | -0.017 | 11.743 | 1.925 | 1.925 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 63 | GLU | -1 | -0.950 | -0.964 | 11.219 | 20.808 | 20.808 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 64 | GLN | 0 | -0.083 | -0.041 | 12.328 | 0.500 | 0.500 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 65 | TYR | 0 | -0.049 | -0.047 | 8.561 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 66 | GLU | -1 | -0.955 | -0.949 | 7.113 | 38.631 | 38.631 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 67 | PRO | 0 | -0.048 | -0.009 | 5.646 | 6.808 | 6.808 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 68 | THR | 0 | 0.088 | 0.019 | 2.866 | -2.676 | -1.104 | 0.580 | -0.787 | -1.365 | 0.006 |
68 | A | 69 | HIS | 0 | -0.021 | 0.014 | 5.496 | -3.957 | -3.957 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 70 | VAL | 0 | -0.011 | -0.001 | 8.199 | 0.667 | 0.667 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 71 | LEU | 0 | -0.008 | -0.004 | 11.314 | -1.538 | -1.538 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 72 | ILE | 0 | 0.001 | -0.001 | 13.849 | -0.555 | -0.555 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 73 | GLH | 0 | -0.017 | -0.033 | 17.276 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 74 | LEU | 0 | 0.012 | 0.004 | 19.992 | -0.419 | -0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 75 | GLY | 0 | 0.082 | 0.032 | 22.769 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 76 | ALA | 0 | 0.025 | 0.016 | 26.210 | -0.568 | -0.568 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 77 | ASN | 0 | -0.019 | -0.034 | 26.714 | -0.875 | -0.875 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 78 | ASP | -1 | -0.762 | -0.876 | 27.851 | 11.060 | 11.060 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 79 | GLY | 0 | 0.018 | 0.013 | 30.505 | -0.385 | -0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 80 | LEU | 0 | 0.016 | -0.003 | 31.238 | -0.419 | -0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 81 | ARG | 1 | 0.909 | 0.975 | 31.495 | -10.160 | -10.160 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 82 | GLY | 0 | 0.029 | 0.031 | 35.379 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 83 | PHE | 0 | -0.051 | -0.015 | 31.780 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 84 | PRO | 0 | -0.002 | -0.002 | 34.750 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 85 | VAL | 0 | 0.083 | 0.048 | 31.471 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 86 | LYS | 1 | 1.002 | 1.009 | 31.456 | -8.618 | -8.618 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 87 | LYS | 1 | 0.880 | 0.944 | 29.616 | -10.452 | -10.452 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 88 | MET | 0 | 0.015 | 0.029 | 27.370 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 89 | GLN | 0 | 0.056 | 0.024 | 27.083 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 90 | THR | 0 | -0.071 | -0.036 | 26.702 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 91 | ASN | 0 | -0.037 | -0.026 | 25.708 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 92 | LEU | 0 | 0.058 | 0.024 | 22.312 | 0.541 | 0.541 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 93 | THR | 0 | 0.012 | 0.005 | 21.758 | 0.730 | 0.730 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 94 | ALA | 0 | -0.039 | -0.015 | 22.026 | 0.521 | 0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 95 | LEU | 0 | -0.005 | 0.001 | 18.890 | 0.533 | 0.533 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 96 | VAL | 0 | 0.028 | 0.017 | 17.527 | 1.193 | 1.193 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 97 | LYS | 1 | 0.946 | 0.973 | 17.299 | -12.574 | -12.574 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 98 | LYS | 1 | 0.806 | 0.882 | 17.681 | -15.243 | -15.243 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 99 | SER | 0 | 0.035 | 0.005 | 13.350 | 1.050 | 1.050 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 100 | GLN | 0 | -0.025 | -0.020 | 13.120 | 0.823 | 0.823 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 101 | ALA | 0 | -0.065 | -0.022 | 14.400 | 0.544 | 0.544 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 102 | ALA | 0 | -0.037 | -0.011 | 11.942 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 103 | ASN | 0 | -0.070 | -0.041 | 9.692 | 1.413 | 1.413 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 104 | ALA | 0 | 0.082 | 0.068 | 9.208 | 2.899 | 2.899 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 105 | MET | 0 | -0.018 | -0.010 | 9.441 | -4.731 | -4.731 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 106 | THR | 0 | -0.022 | -0.023 | 11.013 | 0.974 | 0.974 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 107 | ALA | 0 | -0.028 | -0.007 | 13.754 | -1.239 | -1.239 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 108 | LEU | 0 | -0.040 | -0.022 | 15.729 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 109 | MET | 0 | -0.037 | 0.000 | 18.769 | -0.663 | -0.663 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 110 | GLU | -1 | -0.838 | -0.898 | 20.835 | 11.063 | 11.063 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 111 | ILE | 0 | -0.032 | -0.004 | 23.077 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 112 | TYR | 0 | -0.056 | -0.052 | 26.668 | -0.649 | -0.649 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 113 | ILE | 0 | -0.028 | -0.003 | 30.310 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 114 | PRO | 0 | 0.061 | 0.032 | 32.876 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 115 | PRO | 0 | 0.010 | 0.008 | 36.426 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 116 | ASN | 0 | -0.016 | -0.020 | 37.892 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 117 | TYR | 0 | -0.028 | -0.019 | 36.953 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 118 | GLY | 0 | 0.005 | 0.009 | 40.846 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 119 | PRO | 0 | 0.045 | 0.001 | 39.840 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 120 | ARG | 1 | 0.932 | 0.971 | 38.225 | -7.972 | -7.972 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 121 | TYR | 0 | 0.045 | -0.007 | 34.675 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 122 | SER | 0 | 0.070 | 0.032 | 35.170 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 123 | LYS | 1 | 0.959 | 0.982 | 34.120 | -7.905 | -7.905 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 124 | MET | 0 | -0.080 | -0.030 | 34.146 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 125 | PHE | 0 | 0.039 | 0.012 | 28.566 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 126 | THR | 0 | 0.023 | 0.011 | 29.270 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 127 | SER | 0 | -0.040 | -0.036 | 29.146 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 128 | SER | 0 | -0.061 | -0.040 | 29.124 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 129 | PHE | 0 | 0.041 | 0.005 | 23.669 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 130 | THR | 0 | 0.036 | 0.026 | 25.028 | 0.454 | 0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 131 | GLN | 0 | 0.004 | 0.001 | 26.735 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 132 | ILE | 0 | 0.006 | 0.012 | 22.561 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 133 | SER | 0 | -0.052 | -0.021 | 21.763 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 134 | GLU | -1 | -0.919 | -0.966 | 23.251 | 11.013 | 11.013 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 135 | ASP | -1 | -0.985 | -0.977 | 25.512 | 11.459 | 11.459 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 136 | THR | 0 | -0.126 | -0.097 | 20.558 | 0.366 | 0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 137 | ASN | 0 | -0.019 | 0.000 | 17.966 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 138 | ALA | 0 | 0.006 | 0.025 | 17.599 | 0.786 | 0.786 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 139 | HIS | 0 | 0.056 | 0.042 | 16.196 | -1.110 | -1.110 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 140 | LEU | 0 | -0.009 | -0.003 | 18.193 | 0.454 | 0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 141 | MET | 0 | -0.037 | -0.010 | 14.404 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 142 | ASN | 0 | 0.032 | -0.002 | 20.353 | -0.824 | -0.824 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 143 | PHE | 0 | 0.030 | 0.013 | 22.339 | 0.412 | 0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 144 | PHE | 0 | 0.083 | 0.020 | 20.275 | -0.449 | -0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 145 | MET | 0 | -0.021 | -0.007 | 24.158 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 146 | LEU | 0 | -0.046 | -0.008 | 27.381 | -0.505 | -0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 147 | ASP | -1 | -0.827 | -0.911 | 28.667 | 9.715 | 9.715 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 148 | ILE | 0 | -0.022 | 0.002 | 26.926 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 149 | ALA | 0 | 0.018 | -0.023 | 30.331 | -0.335 | -0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 150 | GLY | 0 | -0.035 | -0.006 | 32.589 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 151 | LYS | 1 | 0.821 | 0.911 | 32.370 | -9.917 | -9.917 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 152 | SER | 0 | 0.062 | 0.026 | 34.954 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 153 | ASP | -1 | -0.871 | -0.921 | 35.472 | 9.005 | 9.005 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 154 | LEU | 0 | -0.024 | 0.000 | 30.368 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 155 | MET | 0 | -0.004 | 0.024 | 31.261 | 0.537 | 0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 156 | GLN | 0 | -0.057 | -0.046 | 29.787 | -0.482 | -0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 157 | ASN | 0 | 0.016 | -0.003 | 34.440 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 158 | ASP | -1 | -0.790 | -0.875 | 34.066 | 9.366 | 9.366 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 159 | SER | 0 | -0.061 | -0.027 | 35.942 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 160 | LEU | 0 | -0.049 | -0.016 | 32.465 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 161 | HIS | 1 | 0.784 | 0.853 | 28.408 | -10.093 | -10.093 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 162 | PRO | 0 | 0.089 | 0.045 | 26.435 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 163 | ASN | 0 | -0.038 | -0.027 | 28.972 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 164 | LYS | 1 | 0.947 | 0.948 | 27.926 | -10.438 | -10.438 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 165 | LYS | 1 | 0.828 | 0.905 | 27.825 | -8.899 | -8.899 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 166 | ALA | 0 | 0.017 | 0.007 | 27.727 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 167 | GLN | 0 | 0.006 | 0.007 | 23.360 | 0.887 | 0.887 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 168 | PRO | 0 | 0.006 | -0.005 | 23.047 | 0.554 | 0.554 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 169 | LEU | 0 | 0.008 | 0.011 | 23.258 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 170 | ILE | 0 | 0.053 | 0.030 | 20.911 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 171 | ARG | 1 | 0.809 | 0.885 | 18.281 | -13.698 | -13.698 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 172 | ASP | -1 | -0.797 | -0.875 | 18.787 | 14.788 | 14.788 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 173 | GLU | -1 | -0.906 | -0.960 | 19.927 | 12.835 | 12.835 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 174 | MET | 0 | -0.028 | -0.009 | 16.221 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 175 | TYR | 0 | -0.046 | -0.026 | 13.912 | 0.929 | 0.929 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 176 | ASP | -1 | -0.855 | -0.921 | 15.204 | 15.072 | 15.072 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 177 | SER | 0 | -0.073 | -0.048 | 16.954 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 178 | ILE | 0 | -0.002 | -0.003 | 11.231 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 179 | LYS | 1 | 0.978 | 0.999 | 12.240 | -15.562 | -15.562 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 180 | LYS | 1 | 0.867 | 0.916 | 13.311 | -14.191 | -14.191 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 181 | TRP | 0 | 0.015 | 0.005 | 11.212 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 182 | LEU | 0 | -0.001 | -0.005 | 7.680 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 183 | ASN | 0 | -0.108 | -0.045 | 10.421 | -0.439 | -0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 184 | ASN | 0 | -0.104 | -0.040 | 13.017 | -1.373 | -1.373 | 0.000 | 0.000 | 0.000 | 0.000 |