
FMODB ID: 97ZJ2
Calculation Name: 5LXQ-B-Xray547
Preferred Name:
Target Type:
Ligand Name: adenosine-5'-triphosphate | zinc ion
Ligand 3-letter code: ATP | ZN
Ligand of Interest (LOI):
PDB ID: 5LXQ
Chain ID: B
UniProt ID: Q3TWN3
Base Structure: X-ray
Registration Date: 2025-10-04
Reference: Sci Data 11, 1164 (2024).
DOI: https://doi.org/10.1038/s41597-024-03999-2
Apendix: None
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptAll |
Protonation | MOE:Protonate 3D |
Complement | MOE:Homology Modeling |
Water | No |
Procedure | Manual calculation |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 151 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
FMO2-HF: Electronic energy | -1515628.460624 |
---|---|
FMO2-HF: Nuclear repulsion | 1454884.158784 |
FMO2-HF: Total energy | -60744.30184 |
FMO2-MP2: Total energy | -60920.235981 |
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:9:PRO)
Summations of interaction energy for
fragment #1(A:9:PRO)
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. |
-6.073 | 3.4139999999999 | 7.219 | -7.026 | -9.682 | -0.07 |
Interaction energy analysis for fragmet #1(A:9:PRO)
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 | 11 | GLU | -1 | -0.804 | -0.881 | 3.844 | -28.672 | -27.101 | -0.022 | -0.612 | -0.938 | -0.001 |
12 | A | 20 | LEU | 0 | -0.012 | -0.004 | 3.195 | -3.702 | -3.039 | 0.109 | -0.202 | -0.571 | -0.001 |
13 | A | 21 | ILE | 0 | 0.024 | 0.019 | 4.609 | 1.853 | 2.083 | -0.001 | -0.062 | -0.167 | 0.000 |
14 | A | 22 | THR | 0 | -0.065 | -0.047 | 2.396 | -27.221 | -23.910 | 3.415 | -3.586 | -3.141 | -0.034 |
15 | A | 23 | HIS | 0 | 0.026 | 0.017 | 2.400 | -9.165 | -8.083 | 3.328 | -1.465 | -2.945 | -0.023 |
16 | A | 24 | ASN | 0 | 0.074 | 0.021 | 4.870 | 0.184 | 0.297 | -0.001 | -0.004 | -0.107 | 0.000 |
28 | A | 36 | GLU | -1 | -0.831 | -0.914 | 4.511 | -43.425 | -43.307 | -0.001 | -0.024 | -0.094 | 0.000 |
32 | A | 40 | TYR | 0 | -0.021 | -0.015 | 2.839 | -7.804 | -5.915 | 0.372 | -0.880 | -1.381 | -0.010 |
129 | A | 137 | ARG | 1 | 0.879 | 0.938 | 3.380 | 48.045 | 48.555 | 0.020 | -0.191 | -0.338 | -0.001 |
4 | A | 12 | VAL | 0 | -0.036 | -0.027 | 6.668 | 2.115 | 2.115 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 13 | THR | 0 | 0.019 | 0.012 | 9.878 | 0.582 | 0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 14 | TYR | 0 | -0.027 | -0.024 | 12.991 | 0.846 | 0.846 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 15 | LYS | 1 | 0.935 | 0.974 | 16.534 | 13.476 | 13.476 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 16 | ASN | 0 | 0.020 | 0.014 | 18.935 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 17 | MET | 0 | -0.041 | 0.008 | 15.831 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 18 | ARG | 1 | 0.789 | 0.880 | 9.557 | 24.612 | 24.612 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 19 | PHE | 0 | 0.053 | 0.012 | 9.362 | 0.643 | 0.643 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 25 | PRO | 0 | -0.039 | -0.008 | 7.733 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 26 | THR | 0 | 0.029 | 0.008 | 9.139 | 2.760 | 2.760 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 27 | ASN | 0 | 0.050 | -0.012 | 12.401 | -0.468 | -0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 28 | ALA | 0 | 0.032 | 0.029 | 15.139 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 29 | THR | 0 | -0.050 | -0.025 | 9.690 | -0.410 | -0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 30 | LEU | 0 | 0.022 | 0.017 | 10.775 | -1.939 | -1.939 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 31 | ASN | 0 | 0.006 | 0.008 | 12.105 | -0.900 | -0.900 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 32 | LYS | 1 | 0.857 | 0.908 | 6.073 | 33.282 | 33.282 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 33 | PHE | 0 | -0.010 | -0.002 | 6.339 | -2.411 | -2.411 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 34 | ILE | 0 | 0.048 | 0.019 | 7.890 | -1.874 | -1.874 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 35 | GLU | -1 | -0.834 | -0.896 | 8.835 | -29.644 | -29.644 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 37 | LEU | 0 | -0.026 | -0.010 | 6.474 | -1.143 | -1.143 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 38 | LYS | 1 | 0.926 | 0.960 | 7.329 | 18.983 | 18.983 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 39 | LYS | 1 | 0.824 | 0.913 | 6.962 | 33.705 | 33.705 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 41 | GLY | 0 | 0.034 | 0.028 | 8.132 | 0.858 | 0.858 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 42 | VAL | 0 | -0.060 | -0.031 | 9.267 | 0.716 | 0.716 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 43 | THR | 0 | 0.049 | 0.026 | 11.279 | 1.140 | 1.140 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 44 | THR | 0 | -0.038 | -0.026 | 13.276 | 1.193 | 1.193 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 45 | ILE | 0 | -0.009 | -0.004 | 9.858 | -2.042 | -2.042 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 46 | VAL | 0 | -0.012 | -0.009 | 11.568 | 1.717 | 1.717 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 47 | ARG | 1 | 0.828 | 0.904 | 11.658 | 17.296 | 17.296 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 48 | VAL | 0 | -0.003 | -0.017 | 12.396 | 1.477 | 1.477 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 49 | CYS | -1 | -0.907 | -0.891 | 13.387 | -21.974 | -21.974 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 50 | GLU | -1 | -0.772 | -0.913 | 15.331 | -16.644 | -16.644 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 51 | ALA | 0 | 0.018 | 0.006 | 15.783 | -1.098 | -1.098 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 52 | THR | 0 | 0.004 | 0.016 | 13.296 | 0.538 | 0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 53 | TYR | 0 | -0.086 | -0.061 | 11.381 | 0.470 | 0.470 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 54 | ASP | -1 | -0.783 | -0.859 | 16.183 | -14.817 | -14.817 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 55 | THR | 0 | -0.025 | -0.017 | 17.011 | -0.835 | -0.835 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 56 | THR | 0 | -0.045 | -0.045 | 18.149 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 57 | LEU | 0 | -0.014 | -0.015 | 16.752 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 58 | VAL | 0 | -0.013 | -0.013 | 13.059 | -0.406 | -0.406 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 59 | GLU | -1 | -0.786 | -0.883 | 15.667 | -15.364 | -15.364 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 60 | LYS | 1 | 0.920 | 0.971 | 18.325 | 13.456 | 13.456 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 61 | GLU | -1 | -0.944 | -0.973 | 15.390 | -16.118 | -16.118 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 62 | GLY | 0 | -0.019 | -0.003 | 16.870 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 63 | ILE | 0 | -0.058 | -0.019 | 11.827 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 64 | HIS | 1 | 0.869 | 0.927 | 15.258 | 15.469 | 15.469 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 65 | VAL | 0 | 0.022 | 0.003 | 14.516 | -1.211 | -1.211 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 66 | LEU | 0 | -0.058 | -0.028 | 15.620 | 1.298 | 1.298 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 67 | ASP | -1 | -0.791 | -0.880 | 16.096 | -18.337 | -18.337 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 68 | TRP | 0 | -0.036 | -0.030 | 17.122 | 0.670 | 0.670 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 69 | PRO | 0 | 0.024 | 0.014 | 18.064 | -0.465 | -0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 70 | PHE | 0 | -0.013 | -0.017 | 16.173 | 0.661 | 0.661 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 71 | ASP | -1 | -0.876 | -0.934 | 19.080 | -13.601 | -13.601 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 72 | ASP | -1 | -0.869 | -0.946 | 16.585 | -18.402 | -18.402 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 73 | GLY | 0 | -0.060 | -0.024 | 17.510 | 0.721 | 0.721 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 74 | ALA | 0 | 0.010 | 0.010 | 18.877 | 0.517 | 0.517 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 75 | PRO | 0 | -0.038 | -0.028 | 19.355 | -0.830 | -0.830 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 76 | PRO | 0 | 0.004 | 0.021 | 18.532 | 0.407 | 0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 77 | SER | 0 | 0.050 | 0.009 | 20.869 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 78 | ASN | 0 | 0.013 | -0.015 | 23.610 | -0.504 | -0.504 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 79 | GLN | 0 | -0.009 | 0.001 | 25.238 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 80 | ILE | 0 | 0.069 | 0.054 | 19.134 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 81 | VAL | 0 | -0.027 | -0.011 | 20.465 | -0.679 | -0.679 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 82 | ASP | -1 | -0.841 | -0.915 | 21.779 | -11.753 | -11.753 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 83 | ASP | -1 | -0.824 | -0.889 | 22.016 | -12.378 | -12.378 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 84 | TRP | 0 | -0.002 | -0.013 | 12.497 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 85 | LEU | 0 | -0.011 | -0.018 | 19.112 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 86 | SER | 0 | -0.055 | -0.029 | 21.126 | 0.501 | 0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 87 | LEU | 0 | 0.004 | 0.007 | 16.244 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 88 | VAL | 0 | 0.008 | 0.003 | 16.052 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 89 | LYS | 1 | 0.837 | 0.922 | 18.473 | 11.711 | 11.711 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 90 | ILE | 0 | -0.003 | -0.005 | 21.940 | 0.419 | 0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 91 | LYS | 1 | 0.912 | 0.962 | 17.198 | 15.514 | 15.514 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 92 | PHE | 0 | -0.016 | -0.014 | 13.585 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 93 | ARG | 1 | 0.805 | 0.892 | 19.290 | 12.018 | 12.018 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 94 | GLU | -1 | -0.907 | -0.941 | 21.698 | -13.525 | -13.525 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 95 | GLU | -1 | -0.899 | -0.955 | 18.611 | -15.560 | -15.560 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 96 | PRO | 0 | -0.006 | -0.003 | 18.736 | -0.986 | -0.986 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 97 | GLY | 0 | -0.005 | 0.005 | 16.770 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 98 | CYS | 0 | -0.033 | 0.011 | 14.603 | -1.461 | -1.461 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 99 | CYS | 0 | -0.057 | -0.025 | 8.315 | -0.845 | -0.845 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 100 | ILE | 0 | 0.017 | 0.004 | 11.028 | 0.989 | 0.989 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 101 | ALA | 0 | 0.020 | 0.000 | 7.271 | -2.215 | -2.215 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 102 | VAL | 0 | -0.025 | -0.004 | 7.303 | 3.066 | 3.066 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 103 | HIS | 0 | 0.008 | 0.009 | 7.039 | -4.660 | -4.660 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 104 | CYS | -1 | -0.815 | -0.890 | 8.597 | -24.858 | -24.858 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 105 | VAL | 0 | -0.026 | -0.028 | 9.383 | -2.813 | -2.813 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 106 | ALA | 0 | -0.020 | 0.012 | 11.426 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 107 | GLY | 0 | 0.063 | 0.009 | 8.179 | -1.936 | -1.936 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 108 | LEU | 0 | -0.106 | -0.078 | 7.558 | 2.172 | 2.172 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 109 | GLY | 0 | 0.065 | 0.038 | 9.944 | 1.616 | 1.616 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 110 | ARG | 1 | 0.794 | 0.886 | 12.802 | 18.966 | 18.966 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 111 | ALA | 0 | 0.055 | 0.008 | 8.980 | 0.585 | 0.585 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 112 | PRO | 0 | -0.022 | -0.018 | 9.594 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 113 | VAL | 0 | 0.007 | 0.005 | 11.322 | 1.403 | 1.403 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 114 | LEU | 0 | 0.043 | 0.032 | 13.393 | 1.066 | 1.066 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 115 | VAL | 0 | 0.008 | 0.012 | 9.534 | 0.840 | 0.840 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 116 | ALA | 0 | 0.011 | 0.000 | 13.004 | 0.973 | 0.973 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 117 | LEU | 0 | 0.001 | 0.000 | 15.649 | 1.019 | 1.019 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 118 | ALA | 0 | -0.002 | 0.002 | 15.438 | 0.913 | 0.913 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 119 | LEU | 0 | -0.021 | -0.020 | 13.807 | 0.579 | 0.579 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 120 | ILE | 0 | -0.033 | -0.012 | 17.484 | 0.789 | 0.789 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 121 | GLU | -1 | -0.783 | -0.867 | 20.644 | -11.622 | -11.622 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 122 | GLY | 0 | 0.014 | 0.010 | 20.562 | 0.521 | 0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 123 | GLY | 0 | -0.053 | -0.029 | 21.555 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 124 | MET | 0 | -0.035 | 0.017 | 17.447 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 125 | LYS | 1 | 0.903 | 0.928 | 21.750 | 12.099 | 12.099 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 126 | TYR | 0 | 0.029 | 0.011 | 21.309 | -0.667 | -0.667 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 127 | GLU | -1 | -0.814 | -0.907 | 20.871 | -13.120 | -13.120 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 128 | ASP | -1 | -0.921 | -0.955 | 20.374 | -15.687 | -15.687 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 129 | ALA | 0 | 0.038 | 0.011 | 17.375 | -1.027 | -1.027 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 130 | VAL | 0 | -0.025 | -0.012 | 16.079 | -1.503 | -1.503 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 131 | GLN | 0 | -0.004 | -0.011 | 15.937 | -1.721 | -1.721 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 132 | PHE | 0 | 0.010 | 0.003 | 13.605 | -1.615 | -1.615 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 133 | ILE | 0 | -0.005 | 0.000 | 10.769 | -2.202 | -2.202 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 134 | ARG | 1 | 0.872 | 0.919 | 11.079 | 16.311 | 16.311 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 135 | GLN | 0 | -0.035 | -0.007 | 12.682 | -1.483 | -1.483 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 136 | LYS | 1 | 0.900 | 0.970 | 7.842 | 27.632 | 27.632 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 138 | ARG | 1 | 1.030 | 1.019 | 9.229 | 21.776 | 21.776 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 139 | GLY | 0 | 0.017 | 0.008 | 11.717 | -1.136 | -1.136 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 140 | ALA | 0 | -0.018 | -0.017 | 10.778 | 1.183 | 1.183 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 141 | PHE | 0 | 0.087 | 0.045 | 12.174 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 142 | ASN | 0 | -0.003 | 0.006 | 15.621 | 0.732 | 0.732 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 143 | SER | 0 | 0.036 | -0.007 | 18.640 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 144 | LYS | 1 | 0.951 | 0.983 | 21.769 | 12.197 | 12.197 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 145 | GLN | 0 | 0.026 | 0.010 | 15.731 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 146 | LEU | 0 | 0.013 | 0.007 | 18.813 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 147 | LEU | 0 | 0.058 | 0.032 | 21.049 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 148 | TYR | 0 | -0.031 | -0.011 | 21.073 | 0.566 | 0.566 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 149 | LEU | 0 | -0.025 | -0.025 | 17.241 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 150 | GLU | -1 | -0.979 | -0.972 | 21.893 | -11.407 | -11.407 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 151 | LYS | 1 | 0.965 | 0.977 | 24.873 | 10.388 | 10.388 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 152 | TYR | 0 | -0.012 | -0.011 | 23.768 | 0.511 | 0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 153 | ARG | 1 | 0.827 | 0.909 | 25.852 | 10.707 | 10.707 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 154 | PRO | 0 | 0.016 | 0.019 | 25.030 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 155 | LYS | 1 | 0.847 | 0.895 | 26.487 | 11.660 | 11.660 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 156 | MET | 0 | -0.026 | -0.005 | 26.894 | 0.456 | 0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 157 | ARG | 1 | 0.821 | 0.897 | 24.576 | 12.117 | 12.117 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 158 | LEU | 0 | 0.021 | 0.012 | 20.454 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 159 | ARG | 0 | 0.136 | 0.078 | 24.469 | -1.426 | -1.426 | 0.000 | 0.000 | 0.000 | 0.000 |