FMODB ID: K3JL3
Calculation Name: 3JRV-A-Xray372
Preferred Name: ATP-dependent RNA helicase DDX3X
Target Type: SINGLE PROTEIN
Ligand Name:
ligand 3-letter code:
PDB ID: 3JRV
Chain ID: A
ChEMBL ID: CHEMBL5553
UniProt ID: O00571
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 | OptAll |
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 | 144 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1469062.860528 |
---|---|
FMO2-HF: Nuclear repulsion | 1409353.912246 |
FMO2-HF: Total energy | -59708.948283 |
FMO2-MP2: Total energy | -59882.167275 |
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:6:ASP)
Summations of interaction energy for
fragment #1(A:6: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. |
134.37 | 138.799 | 11.606 | -7.653 | -8.383 | 0.058 |
Interaction energy analysis for fragmet #1(A:6: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 | 8 | GLU | -1 | -0.849 | -0.922 | 1.814 | 14.960 | 15.029 | 10.288 | -5.395 | -4.962 | 0.060 |
4 | A | 9 | ASP | -1 | -0.938 | -0.977 | 2.421 | 32.268 | 36.310 | 1.319 | -2.249 | -3.112 | -0.002 |
5 | A | 10 | ALA | 0 | -0.058 | -0.027 | 3.930 | -6.340 | -6.153 | 0.000 | -0.003 | -0.185 | 0.000 |
6 | A | 11 | VAL | 0 | -0.035 | -0.013 | 6.182 | -2.463 | -2.463 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 12 | PHE | 0 | -0.009 | -0.009 | 9.007 | -0.922 | -0.922 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 13 | TYR | 0 | -0.020 | -0.019 | 10.147 | -1.095 | -1.095 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 14 | PHE | 0 | -0.005 | -0.017 | 14.812 | -1.145 | -1.145 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 15 | VAL | 0 | -0.013 | 0.010 | 14.908 | -0.783 | -0.783 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 16 | ASP | -1 | -0.888 | -0.957 | 17.554 | 15.521 | 15.521 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 17 | ASP | -1 | -0.845 | -0.917 | 20.218 | 12.182 | 12.182 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 18 | ASP | -1 | -0.903 | -0.971 | 22.279 | 11.126 | 11.126 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 19 | LYS | 1 | 0.794 | 0.883 | 25.469 | -10.447 | -10.447 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 20 | ILE | 0 | 0.070 | 0.032 | 23.152 | 0.372 | 0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 21 | CYS | 0 | -0.026 | -0.006 | 26.566 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 22 | SER | 0 | -0.015 | -0.018 | 25.685 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 23 | ARG | 1 | 0.833 | 0.892 | 25.911 | -9.442 | -9.442 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 24 | ASP | -1 | -0.911 | -0.959 | 25.246 | 10.805 | 10.805 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 25 | SER | 0 | 0.011 | 0.010 | 20.530 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 26 | ILE | 0 | -0.078 | -0.035 | 21.189 | 0.495 | 0.495 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 27 | ILE | 0 | -0.001 | -0.006 | 19.634 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 28 | ASP | -1 | -0.828 | -0.909 | 17.015 | 15.246 | 15.246 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 29 | LEU | 0 | -0.014 | 0.003 | 16.875 | 0.839 | 0.839 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 30 | ILE | 0 | -0.032 | -0.020 | 18.506 | 0.424 | 0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 31 | ASP | -1 | -0.900 | -0.954 | 14.301 | 19.893 | 19.893 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 32 | GLU | -1 | -0.741 | -0.831 | 12.905 | 20.271 | 20.271 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 33 | TYR | 0 | 0.026 | 0.007 | 14.485 | 1.078 | 1.078 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 34 | ILE | 0 | -0.038 | -0.026 | 16.778 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 35 | THR | 0 | 0.006 | 0.012 | 10.466 | 0.757 | 0.757 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 36 | TRP | 0 | -0.007 | -0.005 | 12.344 | 0.895 | 0.895 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 37 | ARG | 1 | 0.720 | 0.795 | 13.569 | -14.740 | -14.740 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 38 | ASN | 0 | -0.040 | -0.003 | 11.197 | 2.008 | 2.008 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 39 | HIS | 0 | 0.005 | 0.005 | 6.733 | -3.269 | -3.269 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 40 | VAL | 0 | -0.004 | -0.004 | 10.245 | 0.853 | 0.853 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 41 | ILE | 0 | -0.033 | -0.005 | 12.981 | -0.558 | -0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 42 | VAL | 0 | -0.049 | -0.021 | 8.208 | -0.517 | -0.517 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 43 | PHE | 0 | -0.018 | -0.004 | 4.658 | 0.524 | 0.655 | -0.001 | -0.006 | -0.124 | 0.000 |
39 | A | 44 | ASN | 0 | -0.092 | -0.042 | 9.462 | -1.488 | -1.488 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 45 | LYS | 1 | 0.803 | 0.900 | 8.385 | -32.738 | -32.738 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 46 | ASP | -1 | -0.800 | -0.863 | 13.668 | 14.426 | 14.426 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 47 | ILE | 0 | 0.035 | 0.015 | 17.355 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 48 | THR | 0 | -0.090 | -0.071 | 18.544 | -0.787 | -0.787 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 49 | SER | 0 | -0.040 | -0.038 | 17.987 | -0.830 | -0.830 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 50 | CYS | 0 | 0.017 | 0.030 | 18.171 | 0.617 | 0.617 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 51 | GLY | 0 | 0.034 | 0.037 | 20.410 | -0.792 | -0.792 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 52 | ARG | 1 | 0.777 | 0.858 | 23.316 | -10.196 | -10.196 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 53 | LEU | 0 | -0.042 | -0.014 | 21.595 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 54 | TYR | 0 | 0.055 | -0.006 | 15.817 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 55 | LYS | 1 | 0.820 | 0.882 | 22.345 | -13.330 | -13.330 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 56 | GLU | -1 | -0.848 | -0.918 | 24.984 | 9.840 | 9.840 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 57 | LEU | 0 | 0.026 | 0.021 | 22.037 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 58 | MET | 0 | -0.023 | 0.003 | 21.753 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 59 | LYS | 1 | 0.789 | 0.890 | 24.562 | -10.666 | -10.666 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 60 | PHE | 0 | 0.002 | -0.018 | 26.023 | -0.480 | -0.480 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 61 | ASP | -1 | -0.737 | -0.817 | 24.374 | 13.145 | 13.145 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 62 | ASP | -1 | -0.830 | -0.906 | 27.169 | 9.794 | 9.794 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 63 | VAL | 0 | -0.062 | -0.025 | 30.407 | -0.359 | -0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 64 | ALA | 0 | 0.033 | 0.023 | 28.317 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 65 | ILE | 0 | -0.044 | -0.026 | 29.434 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 66 | ARG | 1 | 0.787 | 0.875 | 32.343 | -9.537 | -9.537 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 67 | TYR | 0 | 0.029 | 0.025 | 33.520 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 68 | TYR | 0 | -0.018 | -0.010 | 30.466 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 69 | GLY | 0 | 0.034 | 0.030 | 34.449 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 70 | ILE | 0 | 0.000 | -0.017 | 29.614 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 71 | ASP | -1 | -0.896 | -0.953 | 31.474 | 9.439 | 9.439 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 72 | LYS | 1 | 0.831 | 0.907 | 32.703 | -9.100 | -9.100 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 73 | ILE | 0 | 0.001 | 0.003 | 27.192 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 74 | ASN | 0 | -0.018 | -0.014 | 28.128 | 0.671 | 0.671 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 75 | GLU | -1 | -0.834 | -0.882 | 28.412 | 9.687 | 9.687 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 76 | ILE | 0 | -0.010 | -0.011 | 27.096 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 77 | VAL | 0 | 0.002 | -0.001 | 22.936 | 0.409 | 0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 78 | GLU | -1 | -0.793 | -0.887 | 24.129 | 13.489 | 13.489 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 79 | ALA | 0 | 0.025 | 0.024 | 25.669 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 80 | MET | 0 | -0.042 | -0.006 | 20.510 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 81 | SER | 0 | -0.065 | -0.051 | 21.274 | 0.954 | 0.954 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 82 | GLU | -1 | -0.920 | -0.955 | 22.206 | 12.604 | 12.604 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 83 | GLY | 0 | -0.042 | -0.027 | 23.404 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 84 | ASP | -1 | -0.871 | -0.937 | 24.455 | 10.784 | 10.784 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 85 | HIS | 1 | 0.755 | 0.860 | 22.437 | -12.808 | -12.808 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 86 | TYR | 0 | 0.004 | -0.001 | 27.364 | -0.400 | -0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 87 | ILE | 0 | -0.013 | 0.011 | 27.795 | -0.372 | -0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 88 | ASN | 0 | 0.029 | 0.029 | 28.216 | 0.422 | 0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 89 | PHE | 0 | 0.087 | 0.027 | 22.942 | -0.435 | -0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 90 | THR | 0 | 0.031 | 0.011 | 28.905 | -0.398 | -0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 91 | LYS | 1 | 0.799 | 0.895 | 31.646 | -9.455 | -9.455 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 92 | VAL | 0 | 0.026 | 0.034 | 30.102 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 93 | HIS | 0 | -0.031 | -0.018 | 32.600 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 94 | ASP | -1 | -0.820 | -0.904 | 34.684 | 8.516 | 8.516 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 95 | GLN | 0 | 0.013 | -0.004 | 33.755 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 96 | GLU | -1 | -0.953 | -0.967 | 33.042 | 8.945 | 8.945 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 97 | SER | 0 | 0.018 | 0.008 | 32.930 | 0.425 | 0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 98 | LEU | 0 | -0.014 | 0.007 | 27.991 | 0.407 | 0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 99 | PHE | 0 | -0.002 | -0.017 | 28.586 | 0.411 | 0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 100 | ALA | 0 | 0.034 | 0.023 | 28.286 | 0.417 | 0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 101 | THR | 0 | -0.015 | -0.023 | 26.373 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 102 | ILE | 0 | 0.011 | 0.010 | 23.137 | 0.505 | 0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 103 | GLY | 0 | 0.032 | 0.014 | 23.630 | 0.588 | 0.588 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 104 | ILE | 0 | -0.021 | -0.013 | 24.340 | 0.404 | 0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 105 | CYS | 0 | -0.064 | -0.033 | 21.065 | 0.415 | 0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 106 | ALA | 0 | 0.041 | 0.027 | 19.800 | 0.817 | 0.817 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 107 | LYS | 1 | 0.783 | 0.868 | 19.944 | -12.935 | -12.935 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 108 | ILE | 0 | 0.000 | 0.004 | 19.553 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 109 | THR | 0 | -0.036 | -0.018 | 15.571 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 110 | GLU | -1 | -0.732 | -0.831 | 15.885 | 16.482 | 16.482 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 111 | HIS | 0 | -0.051 | -0.030 | 17.512 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 112 | TRP | 0 | -0.040 | -0.037 | 15.357 | 0.441 | 0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 113 | GLY | 0 | 0.093 | 0.046 | 13.784 | 0.656 | 0.656 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 114 | TYR | 0 | -0.052 | -0.028 | 14.733 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 115 | LYS | 1 | 0.735 | 0.876 | 17.673 | -14.081 | -14.081 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 116 | LYS | 1 | 0.905 | 0.954 | 13.569 | -21.415 | -21.415 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 117 | ILE | 0 | -0.031 | 0.000 | 13.264 | 1.169 | 1.169 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 118 | SER | 0 | 0.078 | 0.026 | 8.866 | -0.539 | -0.539 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 119 | GLU | -1 | -0.845 | -0.917 | 5.778 | 49.785 | 49.785 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 120 | SER | 0 | -0.079 | -0.039 | 9.941 | -1.744 | -1.744 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 121 | ARG | 1 | 0.847 | 0.914 | 13.068 | -19.451 | -19.451 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 122 | PHE | 0 | 0.086 | 0.065 | 6.928 | -2.346 | -2.346 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 123 | GLN | 0 | -0.027 | -0.020 | 12.931 | -1.255 | -1.255 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 124 | SER | 0 | -0.055 | -0.029 | 15.719 | -1.431 | -1.431 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 125 | LEU | 0 | 0.034 | 0.020 | 18.034 | -0.994 | -0.994 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 126 | GLY | 0 | 0.011 | -0.001 | 20.052 | -0.879 | -0.879 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 127 | ASN | 0 | -0.074 | -0.045 | 20.880 | 1.029 | 1.029 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 128 | ILE | 0 | 0.087 | 0.040 | 19.321 | -0.665 | -0.665 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 129 | THR | 0 | 0.004 | -0.011 | 22.295 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 130 | ASP | -1 | -0.892 | -0.934 | 24.749 | 11.021 | 11.021 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 131 | LEU | 0 | -0.016 | 0.006 | 24.437 | -0.407 | -0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 132 | MET | 0 | -0.043 | -0.011 | 23.617 | -0.405 | -0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 133 | THR | 0 | 0.066 | 0.028 | 26.565 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 134 | ASP | -1 | -0.799 | -0.895 | 29.722 | 9.882 | 9.882 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 135 | ASP | -1 | -0.885 | -0.942 | 31.114 | 8.568 | 8.568 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 136 | ASN | 0 | -0.023 | -0.029 | 29.542 | -0.289 | -0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 137 | ILE | 0 | -0.004 | 0.001 | 26.022 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 138 | ASN | 0 | -0.031 | -0.014 | 28.965 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 139 | ILE | 0 | -0.007 | -0.007 | 32.307 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 140 | LEU | 0 | 0.010 | 0.007 | 25.179 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 141 | ILE | 0 | 0.016 | 0.017 | 27.763 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 142 | LEU | 0 | 0.041 | 0.028 | 29.793 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 143 | PHE | 0 | -0.073 | -0.027 | 30.671 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 144 | LEU | 0 | 0.035 | 0.012 | 25.931 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 145 | GLU | -1 | -0.822 | -0.926 | 30.092 | 9.333 | 9.333 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 146 | LYS | 1 | 0.804 | 0.888 | 32.156 | -8.802 | -8.802 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 147 | LYS | 1 | 0.883 | 0.968 | 31.408 | -9.562 | -9.562 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 148 | LEU | 0 | -0.004 | 0.018 | 27.265 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 149 | ASN | 0 | -0.057 | -0.012 | 31.503 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |