FMODB ID: 9G762
Calculation Name: 2QLZ-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2QLZ
Chain ID: A
UniProt ID: Q8U4J2
Base Structure: X-ray
Registration Date: 2023-03-13
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 | 223 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2565158.281861 |
---|---|
FMO2-HF: Nuclear repulsion | 2473750.590385 |
FMO2-HF: Total energy | -91407.691476 |
FMO2-MP2: Total energy | -91673.043466 |
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:2:GLU)
Summations of interaction energy for
fragment #1(A:2:GLU)
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. |
-13.497 | -12.384 | -0.006 | -0.444 | -0.664 | 0.002 |
Interaction energy analysis for fragmet #1(A:2:GLU)
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 | ASP | -1 | -0.793 | -0.903 | 3.922 | 21.420 | 22.533 | -0.006 | -0.444 | -0.664 | 0.002 |
4 | A | 5 | LEU | 0 | -0.014 | -0.031 | 5.922 | -2.579 | -2.579 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 6 | PHE | 0 | -0.016 | 0.012 | 8.229 | -2.354 | -2.354 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 7 | TYR | 0 | 0.067 | 0.042 | 9.531 | -3.179 | -3.179 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 8 | ILE | 0 | -0.087 | -0.038 | 9.621 | -1.925 | -1.925 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 9 | LEU | 0 | 0.024 | 0.002 | 11.897 | -1.644 | -1.644 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 10 | GLY | 0 | 0.054 | 0.044 | 13.718 | -1.341 | -1.341 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 11 | ASN | 0 | -0.052 | -0.032 | 15.676 | -1.253 | -1.253 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 12 | LYS | 1 | 0.921 | 0.955 | 18.300 | -11.300 | -11.300 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 13 | VAL | 0 | 0.031 | 0.007 | 20.547 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 14 | ARG | 1 | 0.827 | 0.918 | 13.413 | -19.152 | -19.152 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 15 | ARG | 1 | 0.940 | 0.956 | 16.963 | -14.216 | -14.216 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 16 | ASP | -1 | -0.766 | -0.857 | 18.570 | 11.535 | 11.535 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 17 | LEU | 0 | 0.010 | 0.023 | 18.855 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 18 | LEU | 0 | 0.036 | 0.018 | 14.004 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 19 | SER | 0 | -0.039 | -0.005 | 18.252 | -0.408 | -0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 20 | HIS | 1 | 0.821 | 0.913 | 21.087 | -12.287 | -12.287 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 21 | LEU | 0 | -0.005 | -0.017 | 17.728 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 22 | THR | 0 | -0.029 | -0.029 | 18.226 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 23 | CYS | 0 | -0.088 | -0.037 | 20.676 | -0.711 | -0.711 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 24 | MET | 0 | -0.024 | 0.003 | 21.005 | -0.461 | -0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 25 | GLU | -1 | -0.792 | -0.882 | 24.607 | 11.663 | 11.663 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 27 | TYR | 0 | 0.025 | 0.030 | 25.252 | -0.383 | -0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 28 | PHE | 0 | 0.043 | 0.021 | 29.690 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 29 | SER | 0 | -0.049 | -0.023 | 28.253 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 30 | LEU | 0 | 0.005 | -0.013 | 21.665 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 31 | LEU | 0 | -0.025 | -0.016 | 23.281 | 0.538 | 0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 32 | SER | 0 | -0.001 | -0.011 | 26.299 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 33 | SER | 0 | -0.017 | -0.019 | 28.801 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 34 | LYS | 1 | 0.781 | 0.867 | 31.313 | -9.060 | -9.060 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 35 | VAL | 0 | -0.085 | -0.038 | 26.013 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 36 | SER | 0 | 0.005 | 0.009 | 28.747 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 37 | VAL | 0 | 0.004 | -0.004 | 24.102 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 38 | SER | 0 | 0.029 | 0.021 | 26.948 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 39 | SER | 0 | 0.071 | 0.018 | 25.554 | 0.464 | 0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 40 | THR | 0 | 0.016 | 0.007 | 24.230 | 0.690 | 0.690 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 41 | ALA | 0 | 0.034 | 0.016 | 22.078 | 0.657 | 0.657 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 42 | VAL | 0 | 0.019 | 0.010 | 20.681 | 0.741 | 0.741 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 43 | ALA | 0 | 0.015 | 0.007 | 19.784 | 0.746 | 0.746 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 44 | LYS | 1 | 0.937 | 0.975 | 17.044 | -15.505 | -15.505 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 45 | HIS | 0 | 0.050 | 0.022 | 16.153 | 1.860 | 1.860 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 46 | LEU | 0 | 0.001 | 0.011 | 14.938 | 1.132 | 1.132 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 47 | LYS | 1 | 0.858 | 0.915 | 14.423 | -17.753 | -17.753 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 48 | ILE | 0 | -0.049 | -0.025 | 11.303 | 1.312 | 1.312 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 49 | MET | 0 | 0.031 | 0.014 | 10.324 | 1.803 | 1.803 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 50 | GLU | -1 | -0.767 | -0.824 | 10.123 | 21.590 | 21.590 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 51 | ARG | 1 | 0.896 | 0.941 | 9.117 | -20.526 | -20.526 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 52 | GLU | -1 | -0.864 | -0.920 | 5.932 | 36.617 | 36.617 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 53 | GLY | 0 | 0.055 | 0.028 | 5.471 | 4.118 | 4.118 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 54 | VAL | 0 | -0.001 | 0.002 | 7.172 | -1.232 | -1.232 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 55 | LEU | 0 | -0.073 | -0.037 | 9.623 | -2.522 | -2.522 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 56 | GLN | 0 | 0.025 | 0.009 | 11.392 | 3.249 | 3.249 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 57 | SER | 0 | -0.106 | -0.086 | 14.004 | -1.940 | -1.940 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 58 | TYR | 0 | 0.031 | 0.009 | 16.732 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 59 | GLU | -1 | -0.861 | -0.928 | 20.309 | 13.735 | 13.735 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 60 | LYS | 1 | 0.936 | 0.971 | 23.704 | -10.441 | -10.441 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 61 | GLU | -1 | -0.735 | -0.892 | 27.279 | 10.159 | 10.159 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 62 | GLU | -1 | -0.927 | -0.959 | 30.426 | 8.910 | 8.910 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 63 | ARG | 1 | 0.780 | 0.878 | 33.621 | -9.158 | -9.158 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 64 | PHE | 0 | -0.006 | 0.008 | 27.224 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 65 | ILE | 0 | 0.001 | 0.004 | 31.388 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 66 | GLY | 0 | 0.079 | 0.039 | 32.196 | -0.399 | -0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 67 | PRO | 0 | -0.040 | -0.005 | 31.961 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 68 | THR | 0 | -0.020 | 0.005 | 26.948 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 69 | LYS | 1 | 0.926 | 0.954 | 27.560 | -9.812 | -9.812 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 70 | LYS | 1 | 0.852 | 0.918 | 18.986 | -15.526 | -15.526 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 71 | TYR | 0 | -0.029 | -0.016 | 22.210 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 72 | TYR | 0 | 0.035 | -0.005 | 16.124 | 0.668 | 0.668 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 73 | LYS | 1 | 0.911 | 0.973 | 16.793 | -16.365 | -16.365 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 74 | ILE | 0 | 0.024 | 0.005 | 13.167 | 0.852 | 0.852 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 75 | SER | 0 | -0.034 | -0.019 | 10.104 | -1.798 | -1.798 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 76 | ILE | 0 | -0.018 | 0.002 | 7.316 | 1.489 | 1.489 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 77 | ALA | 0 | 0.026 | 0.007 | 10.577 | -1.909 | -1.909 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 78 | LYS | 1 | 0.824 | 0.899 | 5.406 | -33.016 | -33.016 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 79 | SER | 0 | 0.052 | 0.042 | 10.571 | -0.495 | -0.495 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 80 | TYR | 0 | -0.025 | -0.031 | 5.318 | 1.193 | 1.193 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 81 | VAL | 0 | 0.024 | 0.024 | 10.894 | -1.135 | -1.135 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 82 | PHE | 0 | 0.012 | -0.004 | 11.908 | 1.121 | 1.121 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 83 | THR | 0 | -0.024 | -0.011 | 13.946 | -0.968 | -0.968 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 84 | LEU | 0 | -0.011 | -0.007 | 16.786 | 0.558 | 0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 85 | THR | 0 | -0.012 | 0.002 | 19.170 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 86 | PRO | 0 | 0.011 | -0.007 | 22.243 | 0.352 | 0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 87 | GLU | -1 | -0.893 | -0.935 | 24.255 | 10.105 | 10.105 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 88 | MET | 0 | -0.047 | -0.019 | 19.460 | 0.424 | 0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 89 | PHE | 0 | 0.005 | -0.006 | 12.457 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 90 | TRP | 0 | -0.003 | 0.010 | 13.311 | 0.791 | 0.791 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 91 | TYR | 0 | 0.023 | -0.008 | 6.461 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 92 | LYS | 1 | 0.944 | 0.978 | 9.297 | -18.459 | -18.459 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 93 | GLY | 0 | 0.002 | 0.013 | 7.044 | -0.615 | -0.615 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 94 | LEU | 0 | -0.056 | -0.039 | 8.085 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 95 | ASP | -1 | -0.819 | -0.900 | 8.514 | 29.424 | 29.424 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 96 | LEU | 0 | -0.015 | 0.000 | 10.929 | -1.359 | -1.359 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 97 | GLY | 0 | -0.027 | -0.029 | 14.193 | 1.046 | 1.046 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 98 | ASP | -1 | -0.911 | -0.947 | 16.896 | 12.525 | 12.525 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 99 | ALA | 0 | -0.048 | -0.025 | 19.581 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 100 | GLU | -1 | -0.851 | -0.911 | 21.216 | 12.339 | 12.339 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 101 | LEU | 0 | -0.063 | -0.038 | 24.063 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 102 | ARG | 1 | 0.796 | 0.880 | 21.317 | -12.571 | -12.571 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 103 | ASP | -1 | -0.912 | -0.949 | 26.704 | 9.503 | 9.503 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 104 | PHE | 0 | -0.033 | -0.029 | 22.355 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 105 | GLU | -1 | -0.869 | -0.902 | 27.558 | 8.728 | 8.728 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 106 | ILE | 0 | -0.011 | -0.009 | 24.758 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 107 | SER | 0 | -0.001 | -0.023 | 28.269 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 108 | LEU | 0 | -0.049 | -0.041 | 26.495 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 109 | SER | 0 | -0.036 | 0.008 | 30.464 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 110 | GLY | 0 | -0.013 | -0.012 | 34.283 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 111 | LEU | 0 | -0.050 | -0.033 | 28.117 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 112 | ASP | -1 | -0.857 | -0.942 | 32.430 | 7.597 | 7.597 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 113 | THR | 0 | -0.065 | -0.041 | 33.290 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 114 | GLU | -1 | -0.992 | -0.987 | 35.454 | 7.264 | 7.264 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 115 | PRO | 0 | -0.018 | 0.012 | 33.545 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 116 | SER | 0 | 0.004 | -0.006 | 36.792 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 117 | THR | 0 | -0.093 | -0.086 | 37.397 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 118 | LEU | 0 | 0.072 | 0.015 | 30.575 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 119 | LYS | 1 | 0.953 | 0.983 | 32.400 | -7.699 | -7.699 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 120 | GLU | -1 | -0.792 | -0.846 | 33.068 | 7.839 | 7.839 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 121 | MET | 0 | 0.033 | 0.029 | 31.023 | 0.305 | 0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 122 | ILE | 0 | 0.001 | 0.002 | 27.508 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 123 | THR | 0 | -0.059 | -0.043 | 28.109 | 0.300 | 0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 124 | ASP | -1 | -0.756 | -0.881 | 29.251 | 8.862 | 8.862 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 125 | PHE | 0 | 0.009 | 0.015 | 21.676 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 126 | ILE | 0 | -0.051 | -0.027 | 24.665 | 0.440 | 0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 127 | LYS | 1 | 0.822 | 0.901 | 25.311 | -8.399 | -8.399 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 128 | ALA | 0 | 0.056 | 0.023 | 25.228 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 129 | ASN | 0 | -0.012 | -0.011 | 21.118 | 0.399 | 0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 130 | LYS | 1 | 0.841 | 0.905 | 21.335 | -11.792 | -11.792 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 131 | GLU | -1 | -0.755 | -0.866 | 23.384 | 10.303 | 10.303 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 132 | LEU | 0 | -0.003 | -0.002 | 17.762 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 133 | GLU | -1 | -0.875 | -0.924 | 18.401 | 13.570 | 13.570 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 134 | LYS | 1 | 0.803 | 0.898 | 19.462 | -9.669 | -9.669 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 135 | VAL | 0 | 0.020 | 0.014 | 19.794 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 136 | LEU | 0 | -0.041 | -0.026 | 14.290 | 0.487 | 0.487 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 137 | GLU | -1 | -0.771 | -0.857 | 16.724 | 15.313 | 15.313 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 138 | ALA | 0 | 0.027 | 0.029 | 18.567 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 139 | PHE | 0 | -0.026 | -0.031 | 14.559 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 140 | LYS | 1 | 0.872 | 0.916 | 14.406 | -15.406 | -15.406 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 141 | THR | 0 | -0.006 | 0.002 | 16.539 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 142 | ILE | 0 | -0.005 | -0.006 | 20.094 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 143 | GLU | -1 | -0.811 | -0.882 | 17.045 | 13.249 | 13.249 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 144 | SER | 0 | -0.013 | -0.011 | 17.338 | 0.447 | 0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 145 | TYR | 0 | 0.005 | 0.017 | 18.829 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 146 | ARG | 1 | 0.867 | 0.908 | 20.966 | -12.555 | -12.555 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 147 | SER | 0 | -0.024 | 0.004 | 17.849 | -0.428 | -0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 148 | SER | 0 | -0.007 | -0.023 | 20.616 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 149 | LEU | 0 | -0.060 | -0.027 | 22.880 | -0.400 | -0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 150 | MET | 0 | 0.044 | 0.027 | 22.932 | -0.478 | -0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 151 | ARG | 1 | 0.826 | 0.900 | 23.196 | -12.279 | -12.279 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 152 | LYS | 1 | 0.953 | 0.978 | 25.033 | -11.264 | -11.264 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 153 | ILE | 0 | 0.041 | 0.028 | 28.117 | -0.336 | -0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 154 | LYS | 1 | 0.799 | 0.873 | 24.189 | -12.426 | -12.426 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 155 | GLU | -1 | -0.810 | -0.878 | 27.861 | 10.597 | 10.597 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 156 | ALA | 0 | 0.009 | 0.006 | 30.368 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 157 | TYR | 0 | 0.034 | -0.018 | 32.586 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 158 | LEU | 0 | -0.033 | -0.020 | 30.342 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 159 | LYS | 1 | 0.819 | 0.884 | 31.443 | -9.868 | -9.868 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 160 | GLU | -1 | -0.964 | -0.963 | 36.086 | 7.850 | 7.850 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 161 | ILE | 0 | -0.033 | -0.007 | 37.021 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 162 | GLY | 0 | -0.005 | 0.010 | 36.332 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 163 | ASP | -1 | -0.839 | -0.910 | 36.064 | 8.423 | 8.423 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 164 | MET | 0 | -0.029 | -0.002 | 31.645 | 0.390 | 0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 165 | THR | 0 | 0.010 | -0.014 | 32.926 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 166 | GLN | 0 | 0.017 | 0.023 | 33.504 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 167 | LEU | 0 | 0.018 | 0.010 | 29.292 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 168 | ALA | 0 | -0.013 | -0.005 | 28.872 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 169 | ILE | 0 | -0.011 | -0.002 | 29.247 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 170 | LEU | 0 | 0.018 | 0.011 | 30.578 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 171 | HIS | 0 | -0.016 | -0.024 | 22.612 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 172 | TYR | 0 | 0.005 | -0.004 | 25.839 | 0.426 | 0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 173 | LEU | 0 | 0.028 | 0.009 | 27.105 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 174 | LEU | 0 | -0.010 | 0.007 | 27.005 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 175 | LEU | 0 | -0.101 | -0.048 | 21.563 | 0.374 | 0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 176 | ASN | 0 | -0.061 | -0.024 | 24.177 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 177 | GLY | 0 | 0.046 | 0.025 | 26.724 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 178 | ARG | 1 | 0.882 | 0.929 | 29.936 | -8.892 | -8.892 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 179 | ALA | 0 | 0.023 | 0.022 | 30.477 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 180 | THR | 0 | -0.011 | -0.021 | 32.504 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 181 | VAL | 0 | -0.010 | -0.024 | 34.616 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 182 | GLU | -1 | -0.831 | -0.899 | 35.196 | 8.467 | 8.467 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 183 | GLU | -1 | -0.833 | -0.897 | 30.796 | 9.230 | 9.230 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 184 | LEU | 0 | -0.007 | -0.007 | 31.177 | 0.293 | 0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 185 | SER | 0 | -0.070 | -0.051 | 33.019 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 186 | ASP | -1 | -0.730 | -0.850 | 31.314 | 9.670 | 9.670 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 187 | ARG | 1 | 0.849 | 0.921 | 23.986 | -11.185 | -11.185 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 188 | LEU | 0 | -0.009 | -0.014 | 29.475 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 189 | ASN | 0 | -0.089 | -0.045 | 30.277 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 190 | LEU | 0 | 0.006 | 0.026 | 34.069 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 191 | LYS | 1 | 0.871 | 0.929 | 37.213 | -7.331 | -7.331 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 192 | GLU | -1 | -0.757 | -0.884 | 39.054 | 7.456 | 7.456 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 193 | ARG | 1 | 0.777 | 0.872 | 40.593 | -6.782 | -6.782 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 194 | GLU | -1 | -0.722 | -0.856 | 40.148 | 7.397 | 7.397 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 195 | VAL | 0 | -0.016 | 0.006 | 36.482 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 196 | ARG | 1 | 0.818 | 0.880 | 38.982 | -7.129 | -7.129 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 197 | GLU | -1 | -0.838 | -0.865 | 41.803 | 6.702 | 6.702 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 198 | LYS | 1 | 0.839 | 0.889 | 37.909 | -7.806 | -7.806 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 199 | ILE | 0 | 0.004 | -0.003 | 37.450 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 200 | SER | 0 | -0.072 | -0.049 | 39.719 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 201 | GLU | -1 | -0.835 | -0.895 | 41.213 | 7.410 | 7.410 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 202 | MET | 0 | -0.005 | -0.004 | 34.220 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 203 | ALA | 0 | 0.009 | 0.009 | 39.590 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 204 | ARG | 1 | 0.876 | 0.960 | 41.799 | -6.775 | -6.775 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 205 | PHE | 0 | -0.030 | -0.030 | 39.315 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 206 | VAL | 0 | 0.002 | 0.000 | 35.142 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 207 | PRO | 0 | 0.022 | 0.018 | 38.345 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 208 | VAL | 0 | 0.002 | 0.005 | 36.640 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 209 | LYS | 1 | 0.863 | 0.929 | 38.969 | -7.330 | -7.330 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 210 | ILE | 0 | -0.022 | -0.006 | 39.459 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 211 | ILE | 0 | 0.009 | -0.006 | 38.880 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 212 | ASN | 0 | 0.014 | -0.015 | 40.815 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 213 | ASP | -1 | -0.864 | -0.910 | 43.415 | 6.479 | 6.479 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 214 | ASN | 0 | 0.001 | 0.001 | 39.369 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 215 | THR | 0 | -0.016 | -0.007 | 36.146 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 216 | VAL | 0 | -0.009 | -0.002 | 35.416 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 217 | VAL | 0 | 0.031 | -0.002 | 34.745 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 218 | LEU | 0 | 0.040 | 0.028 | 31.579 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 219 | ASP | -1 | -0.840 | -0.925 | 35.667 | 7.083 | 7.083 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 220 | GLU | -1 | -0.911 | -0.968 | 34.142 | 8.373 | 8.373 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 221 | ASP | -1 | -0.874 | -0.925 | 37.304 | 7.098 | 7.098 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 222 | GLN | 0 | -0.029 | -0.022 | 40.978 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 223 | ILE | 0 | -0.046 | -0.024 | 35.110 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 224 | LEU | 0 | -0.040 | -0.010 | 34.872 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 225 | ARG | 1 | 0.799 | 0.917 | 39.028 | -7.355 | -7.355 | 0.000 | 0.000 | 0.000 | 0.000 |