
FMODB ID: 2M2LR
Calculation Name: 1Q1G-A-Xray547
Preferred Name:
Target Type:
Ligand Name: 3,4-dihydroxy-2-[(methylsulfanyl)methyl]-5-(4-oxo-4,5-dihydro-3h-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidinium | isopropyl alcohol
Ligand 3-letter code: MTI | IPA
Ligand of Interest (LOI):
PDB ID: 1Q1G
Chain ID: A
UniProt ID: Q8I3X4
Base Structure: X-ray
Registration Date: 2025-10-05
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 | 243 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
FMO2-HF: Electronic energy | -3076342.748602 |
---|---|
FMO2-HF: Nuclear repulsion | 2980812.079727 |
FMO2-HF: Total energy | -95530.668876 |
FMO2-MP2: Total energy | -95801.266896 |
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:3:ASN)
Summations of interaction energy for
fragment #1(A:3:ASN)
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. |
-17.474 | -14.994 | -0.019 | -0.908 | -1.553 | -0.003 |
Interaction energy analysis for fragmet #1(A:3:ASN)
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 | 5 | LEU | 0 | -0.007 | 0.017 | 3.830 | 0.959 | 2.647 | -0.021 | -0.710 | -0.956 | -0.002 |
9 | A | 11 | SER | 0 | -0.022 | -0.027 | 3.596 | -4.294 | -4.147 | 0.003 | -0.084 | -0.067 | 0.000 |
10 | A | 12 | LYS | 1 | 0.966 | 0.981 | 4.212 | 46.225 | 46.481 | -0.001 | -0.019 | -0.236 | 0.000 |
11 | A | 13 | GLU | -1 | -0.924 | -0.971 | 4.158 | -49.203 | -48.814 | 0.000 | -0.095 | -0.294 | -0.001 |
4 | A | 6 | ARG | 1 | 0.949 | 0.975 | 6.580 | 26.583 | 26.583 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 7 | HIS | 0 | -0.020 | -0.024 | 8.718 | 0.776 | 0.776 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 8 | LEU | 0 | 0.078 | 0.041 | 10.428 | 0.801 | 0.801 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 9 | LYS | 1 | 0.796 | 0.898 | 7.973 | 30.253 | 30.253 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 10 | ILE | 0 | 0.096 | 0.066 | 7.827 | -2.373 | -2.373 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 14 | GLN | 0 | 0.010 | 0.014 | 7.072 | 1.399 | 1.399 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 15 | ILE | 0 | -0.041 | -0.004 | 8.684 | 2.633 | 2.633 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 16 | THR | 0 | 0.002 | 0.003 | 11.248 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 17 | PRO | 0 | 0.018 | 0.015 | 14.657 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 18 | VAL | 0 | 0.043 | 0.019 | 16.828 | 0.545 | 0.545 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 19 | VAL | 0 | -0.010 | 0.003 | 15.422 | -0.786 | -0.786 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 20 | LEU | 0 | 0.030 | 0.018 | 18.746 | 0.761 | 0.761 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 21 | VAL | 0 | -0.037 | -0.022 | 18.749 | -0.739 | -0.739 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 22 | VAL | 0 | 0.023 | 0.012 | 21.451 | 0.819 | 0.819 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 23 | GLY | 0 | 0.054 | 0.031 | 22.911 | -0.503 | -0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 24 | ASP | -1 | -0.839 | -0.927 | 23.934 | -12.317 | -12.317 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 25 | PRO | 0 | 0.047 | 0.014 | 21.381 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 26 | GLY | 0 | 0.015 | 0.008 | 22.917 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 27 | ARG | 1 | 0.893 | 0.935 | 25.603 | 11.186 | 11.186 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 28 | VAL | 0 | 0.069 | 0.023 | 19.925 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 29 | ASP | -1 | -0.806 | -0.892 | 22.718 | -14.257 | -14.257 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 30 | LYS | 1 | 0.872 | 0.935 | 24.759 | 11.295 | 11.295 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 31 | ILE | 0 | 0.024 | 0.022 | 24.793 | 0.393 | 0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 32 | LYS | 1 | 0.826 | 0.898 | 21.095 | 15.026 | 15.026 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 33 | VAL | 0 | -0.052 | -0.024 | 24.603 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 34 | VAL | 0 | -0.046 | -0.013 | 27.894 | 0.457 | 0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 35 | CYS | 0 | -0.110 | -0.035 | 24.993 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 36 | ASP | -1 | -0.836 | -0.922 | 26.339 | -11.235 | -11.235 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 37 | SER | 0 | -0.049 | -0.043 | 22.931 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 38 | TYR | 0 | 0.007 | -0.010 | 20.606 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 39 | VAL | 0 | -0.010 | -0.002 | 15.398 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 40 | ASP | -1 | -0.824 | -0.892 | 16.823 | -16.872 | -16.872 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 41 | LEU | 0 | -0.066 | -0.025 | 11.647 | -1.003 | -1.003 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 42 | ALA | 0 | 0.008 | -0.004 | 11.084 | -1.849 | -1.849 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 43 | TYR | 0 | -0.017 | -0.018 | 13.164 | 1.795 | 1.795 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 44 | ASN | 0 | -0.059 | -0.038 | 13.066 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 45 | ARG | 1 | 0.925 | 0.978 | 15.265 | 17.506 | 17.506 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 46 | GLU | -1 | -0.844 | -0.927 | 18.409 | -15.163 | -15.163 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 47 | TYR | 0 | -0.067 | -0.022 | 15.408 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 48 | LYS | 1 | 0.808 | 0.892 | 16.112 | 13.973 | 13.973 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 49 | SER | 0 | -0.007 | -0.004 | 13.008 | 0.909 | 0.909 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 50 | VAL | 0 | 0.025 | 0.008 | 15.540 | -0.540 | -0.540 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 51 | GLU | -1 | -0.764 | -0.853 | 14.788 | -20.119 | -20.119 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 52 | CYS | 0 | -0.028 | -0.017 | 17.017 | 0.840 | 0.840 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 53 | HIS | 0 | -0.008 | -0.002 | 18.405 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 54 | TYR | 0 | 0.042 | 0.004 | 22.799 | 0.673 | 0.673 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 55 | LYS | 1 | 0.916 | 0.962 | 26.054 | 10.100 | 10.100 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 56 | GLY | 0 | 0.008 | 0.012 | 25.685 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 57 | GLN | 0 | -0.036 | -0.005 | 23.275 | -0.908 | -0.908 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 58 | LYS | 1 | 0.837 | 0.904 | 15.111 | 19.594 | 19.594 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 59 | PHE | 0 | 0.005 | -0.010 | 18.086 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 60 | LEU | 0 | -0.014 | 0.011 | 12.510 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 61 | CYS | 0 | -0.030 | -0.001 | 17.204 | 1.085 | 1.085 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 62 | VAL | 0 | 0.008 | -0.006 | 15.348 | -0.776 | -0.776 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 63 | SER | 0 | -0.037 | -0.022 | 18.432 | 0.624 | 0.624 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 64 | HIS | 0 | -0.021 | -0.036 | 18.533 | -0.753 | -0.753 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 65 | GLY | 0 | 0.017 | 0.016 | 20.349 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 66 | VAL | 0 | -0.014 | -0.009 | 22.797 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 67 | GLY | 0 | 0.034 | 0.021 | 25.664 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 68 | SER | 0 | -0.006 | -0.048 | 24.593 | -0.752 | -0.752 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 69 | ALA | 0 | -0.005 | -0.017 | 22.851 | -0.594 | -0.594 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 70 | GLY | 0 | 0.039 | 0.029 | 20.823 | -0.703 | -0.703 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 71 | CYS | 0 | 0.004 | 0.037 | 19.568 | -0.812 | -0.812 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 72 | ALA | 0 | 0.038 | 0.012 | 19.241 | -0.767 | -0.767 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 73 | VAL | 0 | -0.034 | -0.003 | 14.600 | -0.929 | -0.929 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 74 | CYS | 0 | -0.024 | 0.006 | 14.756 | -1.303 | -1.303 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 75 | PHE | 0 | 0.050 | 0.005 | 14.875 | -1.022 | -1.022 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 76 | GLU | -1 | -0.721 | -0.831 | 14.813 | -17.992 | -17.992 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 77 | GLU | -1 | -0.834 | -0.913 | 10.519 | -29.005 | -29.005 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 78 | LEU | 0 | 0.050 | 0.016 | 10.492 | -2.249 | -2.249 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 79 | CYS | 0 | -0.052 | -0.028 | 12.452 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 80 | GLN | 0 | -0.103 | -0.061 | 11.170 | -0.395 | -0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 81 | ASN | 0 | -0.111 | -0.065 | 6.724 | -4.775 | -4.775 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 82 | GLY | 0 | 0.063 | 0.021 | 9.076 | -1.748 | -1.748 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 83 | ALA | 0 | -0.001 | 0.018 | 11.663 | 1.381 | 1.381 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 84 | LYS | 1 | 0.871 | 0.933 | 14.870 | 19.029 | 19.029 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 85 | VAL | 0 | 0.002 | 0.004 | 18.296 | 0.904 | 0.904 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 86 | ILE | 0 | -0.011 | -0.003 | 16.637 | -0.764 | -0.764 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 87 | ILE | 0 | 0.011 | 0.005 | 20.651 | 0.645 | 0.645 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 88 | ARG | 1 | 0.799 | 0.888 | 23.267 | 11.250 | 11.250 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 89 | ALA | 0 | 0.025 | 0.012 | 25.165 | 0.508 | 0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 90 | GLY | 0 | -0.024 | -0.022 | 27.001 | -0.413 | -0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 91 | SER | 0 | -0.044 | -0.017 | 29.519 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 92 | CYS | 0 | -0.069 | -0.026 | 32.430 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 93 | GLY | 0 | 0.102 | 0.067 | 35.118 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 94 | SER | 0 | -0.003 | -0.038 | 38.602 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 95 | LEU | 0 | -0.011 | -0.013 | 39.324 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 96 | GLN | 0 | -0.016 | -0.007 | 42.697 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 97 | PRO | 0 | 0.046 | 0.027 | 45.474 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 98 | ASP | -1 | -0.900 | -0.943 | 47.074 | -6.226 | -6.226 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 99 | LEU | 0 | -0.077 | -0.038 | 46.402 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 100 | ILE | 0 | -0.013 | 0.006 | 41.281 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 101 | LYS | 1 | 0.842 | 0.920 | 44.139 | 6.638 | 6.638 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 102 | ARG | 1 | 0.822 | 0.871 | 41.705 | 7.046 | 7.046 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 103 | GLY | 0 | -0.035 | -0.020 | 40.178 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 104 | ASP | -1 | -0.822 | -0.891 | 40.381 | -7.519 | -7.519 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 105 | ILE | 0 | -0.018 | -0.020 | 35.253 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 106 | CYS | 0 | -0.034 | -0.008 | 36.181 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 107 | ILE | 0 | 0.008 | 0.007 | 32.547 | -0.402 | -0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 108 | CYS | 0 | -0.020 | -0.018 | 32.100 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 109 | ASN | 0 | -0.016 | -0.012 | 31.657 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 110 | ALA | 0 | 0.004 | -0.007 | 32.015 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 111 | ALA | 0 | -0.002 | -0.001 | 30.845 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 112 | VAL | 0 | -0.011 | -0.001 | 32.942 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 113 | ARG | 1 | 0.818 | 0.871 | 29.837 | 9.982 | 9.982 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 114 | GLU | -1 | -0.852 | -0.898 | 32.170 | -8.327 | -8.327 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 115 | ASP | -1 | -0.692 | -0.794 | 27.150 | -11.234 | -11.234 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 116 | ARG | 1 | 0.932 | 0.961 | 28.474 | 10.291 | 10.291 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 117 | VAL | 0 | -0.011 | -0.018 | 22.429 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 118 | SER | 0 | 0.004 | -0.033 | 25.175 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 119 | HIS | 0 | -0.044 | -0.031 | 26.517 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 120 | LEU | 0 | -0.111 | -0.047 | 25.013 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 121 | LEU | 0 | -0.038 | -0.007 | 20.820 | -0.320 | -0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 122 | ILE | 0 | -0.027 | -0.010 | 24.704 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 123 | HIS | 0 | 0.070 | 0.033 | 27.889 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 124 | GLY | 0 | 0.042 | 0.026 | 31.740 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 125 | ASP | -1 | -0.926 | -0.954 | 33.720 | -8.355 | -8.355 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 126 | PHE | 0 | -0.059 | -0.019 | 27.807 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 127 | PRO | 0 | 0.019 | 0.018 | 31.787 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 128 | ALA | 0 | -0.003 | 0.007 | 29.083 | -0.371 | -0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 129 | VAL | 0 | -0.010 | -0.021 | 29.332 | 0.317 | 0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 130 | GLY | 0 | 0.018 | 0.019 | 27.973 | -0.427 | -0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 131 | ASP | -1 | -0.814 | -0.918 | 26.332 | -11.123 | -11.123 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 132 | PHE | 0 | 0.032 | 0.001 | 28.367 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 133 | ASP | -1 | -0.835 | -0.898 | 28.225 | -10.360 | -10.360 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 134 | VAL | 0 | -0.029 | -0.004 | 25.426 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 135 | TYR | 0 | 0.031 | 0.018 | 28.578 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 136 | ASP | -1 | -0.812 | -0.883 | 31.971 | -8.737 | -8.737 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 137 | THR | 0 | -0.066 | -0.057 | 29.604 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 138 | LEU | 0 | 0.022 | 0.017 | 28.684 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 139 | ASN | 0 | 0.004 | -0.005 | 32.145 | 0.368 | 0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 140 | LYS | 1 | 0.819 | 0.894 | 34.997 | 8.909 | 8.909 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 141 | CYS | 0 | -0.037 | -0.010 | 32.360 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 142 | ALA | 0 | 0.024 | 0.011 | 34.876 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 143 | GLN | 0 | -0.019 | -0.017 | 37.346 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 144 | GLU | -1 | -0.834 | -0.895 | 35.779 | -8.824 | -8.824 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 145 | LEU | 0 | -0.065 | -0.031 | 34.683 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 146 | ASN | 0 | -0.068 | -0.025 | 39.248 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 147 | VAL | 0 | -0.009 | 0.006 | 38.219 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 148 | PRO | 0 | -0.019 | -0.003 | 40.730 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 149 | VAL | 0 | -0.012 | -0.014 | 37.107 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 150 | PHE | 0 | 0.016 | 0.010 | 39.826 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 151 | ASN | 0 | 0.007 | -0.009 | 37.169 | -0.471 | -0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 152 | GLY | 0 | 0.030 | 0.013 | 37.271 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 153 | ILE | 0 | 0.005 | 0.013 | 35.910 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 154 | SER | 0 | 0.025 | 0.000 | 32.644 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 155 | VAL | 0 | -0.009 | -0.010 | 34.925 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 156 | SER | 0 | -0.019 | -0.027 | 29.854 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 157 | SER | 0 | -0.022 | -0.044 | 32.001 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 158 | ASP | -1 | -0.789 | -0.877 | 29.284 | -11.022 | -11.022 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 159 | MET | 0 | -0.086 | -0.032 | 31.809 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 160 | TYR | 0 | 0.030 | 0.015 | 33.662 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 161 | TYR | 0 | 0.021 | 0.000 | 35.627 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 162 | PRO | 0 | 0.007 | 0.005 | 38.475 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 163 | ASN | 0 | 0.006 | 0.000 | 40.981 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 164 | LYS | 1 | 0.966 | 0.969 | 43.276 | 6.484 | 6.484 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 165 | ILE | 0 | -0.029 | -0.010 | 44.602 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 166 | ILE | 0 | -0.005 | -0.005 | 42.283 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 167 | PRO | 0 | 0.007 | 0.018 | 44.392 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 168 | SER | 0 | 0.033 | 0.005 | 41.282 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 169 | ARG | 1 | 0.983 | 0.997 | 38.686 | 8.018 | 8.018 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 170 | LEU | 0 | 0.015 | 0.010 | 38.391 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 171 | GLU | -1 | -0.811 | -0.911 | 42.218 | -6.386 | -6.386 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 172 | ASP | -1 | -0.897 | -0.949 | 43.963 | -6.878 | -6.878 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 173 | TYR | 0 | -0.030 | -0.039 | 38.989 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 174 | SER | 0 | -0.027 | -0.006 | 42.541 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 175 | LYS | 1 | 0.865 | 0.931 | 44.632 | 6.461 | 6.461 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 176 | ALA | 0 | -0.054 | -0.013 | 43.094 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 177 | ASN | 0 | -0.057 | -0.028 | 43.771 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 178 | ALA | 0 | -0.020 | 0.000 | 39.141 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 179 | ALA | 0 | 0.030 | 0.010 | 38.999 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 180 | VAL | 0 | -0.019 | -0.012 | 35.315 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 181 | VAL | 0 | 0.015 | 0.019 | 35.812 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 182 | GLU | -1 | -0.671 | -0.820 | 29.569 | -10.735 | -10.735 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 183 | MET | 0 | -0.037 | 0.004 | 29.552 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 184 | GLU | -1 | -0.786 | -0.915 | 24.891 | -11.937 | -11.937 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 185 | LEU | 0 | -0.036 | -0.016 | 25.642 | -0.464 | -0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 186 | ALA | 0 | 0.059 | 0.012 | 26.874 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 187 | THR | 0 | -0.033 | -0.031 | 22.839 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 188 | LEU | 0 | -0.030 | -0.011 | 21.016 | -0.455 | -0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 189 | MET | 0 | -0.031 | 0.013 | 22.853 | -0.289 | -0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 190 | VAL | 0 | 0.004 | 0.017 | 24.438 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 191 | ILE | 0 | -0.015 | -0.008 | 18.463 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 192 | GLY | 0 | 0.030 | 0.007 | 20.329 | -0.503 | -0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 193 | THR | 0 | -0.014 | -0.016 | 21.353 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 194 | LEU | 0 | -0.041 | -0.023 | 21.733 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 195 | ARG | 1 | 0.777 | 0.871 | 15.986 | 16.945 | 16.945 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 196 | LYS | 1 | 0.892 | 0.952 | 18.388 | 12.791 | 12.791 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 197 | VAL | 0 | -0.044 | -0.008 | 16.776 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 198 | LYS | 1 | 0.805 | 0.891 | 20.086 | 12.290 | 12.290 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 199 | THR | 0 | 0.028 | 0.000 | 21.992 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 200 | GLY | 0 | 0.045 | 0.020 | 24.436 | 0.530 | 0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 201 | GLY | 0 | 0.009 | 0.008 | 26.434 | -0.501 | -0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 202 | ILE | 0 | -0.034 | -0.008 | 28.861 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 203 | LEU | 0 | 0.013 | -0.011 | 30.044 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 204 | ILE | 0 | 0.005 | 0.002 | 32.923 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 205 | VAL | 0 | -0.036 | -0.015 | 35.634 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 206 | ASP | -1 | -0.867 | -0.945 | 35.862 | -8.837 | -8.837 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 207 | GLY | 0 | 0.057 | 0.018 | 38.829 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 208 | CYS | 0 | -0.071 | -0.007 | 41.425 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 209 | PRO | 0 | 0.028 | 0.023 | 40.639 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 210 | PHE | 0 | -0.093 | -0.065 | 42.632 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 211 | LYS | 1 | 0.946 | 0.989 | 45.667 | 6.660 | 6.660 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 212 | TRP | 0 | -0.033 | -0.011 | 37.961 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 213 | ASP | -1 | -0.938 | -0.964 | 45.278 | -6.597 | -6.597 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 214 | GLU | -1 | -0.918 | -0.965 | 48.568 | -6.205 | -6.205 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 215 | GLY | 0 | -0.021 | 0.000 | 46.805 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 216 | ASP | -1 | -0.881 | -0.942 | 46.016 | -7.190 | -7.190 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 217 | PHE | 0 | -0.050 | -0.048 | 37.066 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 218 | ASP | -1 | -0.830 | -0.863 | 40.882 | -7.402 | -7.402 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 219 | ASN | 0 | -0.036 | -0.031 | 38.333 | -0.336 | -0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 220 | ASN | 0 | -0.073 | -0.032 | 37.092 | -0.439 | -0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 221 | LEU | 0 | 0.039 | 0.017 | 33.121 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 222 | VAL | 0 | 0.070 | 0.033 | 37.465 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 223 | PRO | 0 | 0.020 | 0.008 | 37.917 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 224 | HIS | 0 | 0.009 | 0.001 | 37.569 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 225 | GLN | 0 | 0.047 | 0.027 | 38.660 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 226 | LEU | 0 | 0.015 | 0.002 | 31.970 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 227 | GLU | -1 | -0.866 | -0.917 | 33.719 | -8.958 | -8.958 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 228 | ASN | 0 | -0.008 | -0.015 | 34.309 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 229 | MET | 0 | -0.009 | 0.012 | 30.729 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 230 | ILE | 0 | -0.022 | -0.014 | 28.833 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 231 | LYS | 1 | 0.856 | 0.923 | 30.126 | 8.769 | 8.769 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 232 | ILE | 0 | 0.016 | 0.015 | 31.879 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 233 | ALA | 0 | 0.004 | 0.005 | 27.515 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 234 | LEU | 0 | 0.029 | 0.012 | 25.480 | -0.460 | -0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 235 | GLY | 0 | -0.009 | 0.000 | 27.391 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 236 | ALA | 0 | 0.047 | 0.010 | 28.451 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 237 | CYS | 0 | -0.058 | -0.021 | 23.384 | -0.382 | -0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 238 | ALA | 0 | 0.033 | 0.023 | 24.169 | -0.398 | -0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 239 | LYS | 1 | 0.798 | 0.878 | 25.955 | 9.359 | 9.359 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 240 | LEU | 0 | -0.021 | -0.020 | 24.359 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 241 | ALA | 0 | -0.005 | -0.011 | 21.639 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 242 | THR | 0 | -0.023 | -0.033 | 22.708 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 243 | LYS | 1 | 0.870 | 0.945 | 25.294 | 11.071 | 11.071 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 244 | TYR | 0 | -0.081 | -0.047 | 19.994 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 245 | ALA | -1 | -0.923 | -0.932 | 20.162 | -14.770 | -14.770 | 0.000 | 0.000 | 0.000 | 0.000 |