FMODB: The database of quantum mechanical data based on the FMO method
Last updated: 2025-10-17
All entries: 77277
Number of unique PDB entries: 32023
FMODB ID: JV3R9
Calculation Name: 1R1A-3-Xray547
Preferred Name:
Target Type:
Ligand Name: beta-d-fructofuranose | alpha-d-glucopyranose
Ligand 3-letter code: FRU | GLC
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1R1A
Chain ID: 3
UniProt ID: P23008
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 |
| Remarks |
ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE. |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 238 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2550000.215606 |
|---|---|
| FMO2-HF: Nuclear repulsion | 2455618.702808 |
| FMO2-HF: Total energy | -94381.512798 |
| FMO2-MP2: Total energy | -94646.741779 |
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:1:GLY)
Summations of interaction energy for
fragment #1(A:1:GLY)
| 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. |
| -40.526 | -39.814 | -0.003 | -0.231 | -0.478 | 0 |
Interaction energy analysis for fragmet #1(A:1:GLY)
| 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 | 3 | PRO | 0 | -0.009 | 0.001 | 3.833 | -1.127 | -0.415 | -0.003 | -0.231 | -0.478 | 0.000 |
| 4 | A | 4 | VAL | 0 | 0.008 | 0.012 | 5.841 | 4.802 | 4.802 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 5 | TYR | 0 | 0.009 | 0.007 | 8.321 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | ILE | 0 | -0.005 | -0.004 | 10.992 | 0.488 | 0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | THR | 0 | 0.012 | 0.005 | 13.559 | 0.970 | 0.970 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | PRO | 0 | 0.025 | -0.002 | 17.089 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | GLY | 0 | 0.054 | 0.037 | 20.362 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | SER | 0 | -0.041 | -0.023 | 15.171 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | GLY | 0 | -0.025 | -0.017 | 18.220 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | GLN | 0 | -0.031 | -0.002 | 19.348 | 0.646 | 0.646 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | PHE | 0 | 0.013 | 0.001 | 22.459 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | MET | 0 | -0.034 | -0.009 | 25.240 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | THR | 0 | -0.004 | -0.007 | 27.710 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | THR | 0 | -0.056 | -0.043 | 29.438 | 0.471 | 0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | ASP | -1 | -0.899 | -0.937 | 24.757 | -12.356 | -12.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | ASP | -1 | -0.921 | -0.949 | 25.621 | -11.203 | -11.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | MET | 0 | -0.037 | -0.032 | 20.497 | -0.814 | -0.814 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | GLN | 0 | -0.019 | -0.003 | 19.931 | 0.602 | 0.602 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | SER | 0 | 0.021 | 0.005 | 20.770 | -0.405 | -0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | PRO | 0 | -0.036 | -0.027 | 19.337 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | CYS | 0 | -0.005 | 0.005 | 22.007 | 0.473 | 0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | ALA | 0 | 0.017 | 0.011 | 25.483 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | LEU | 0 | -0.005 | -0.001 | 27.352 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | PRO | 0 | 0.036 | 0.018 | 25.817 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | TRP | 0 | -0.029 | -0.038 | 25.727 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | TYR | 0 | 0.003 | 0.024 | 30.327 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | HIS | 0 | 0.010 | 0.006 | 32.730 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | PRO | 0 | 0.001 | -0.005 | 34.200 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | THR | 0 | -0.005 | 0.006 | 37.283 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | LYS | 1 | 0.854 | 0.918 | 40.503 | 6.928 | 6.928 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | GLU | -1 | -0.864 | -0.928 | 40.547 | -7.521 | -7.521 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | ILE | 0 | -0.048 | -0.023 | 42.998 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | SER | 0 | 0.002 | 0.002 | 46.787 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | ILE | 0 | 0.049 | 0.019 | 47.018 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | PRO | 0 | -0.053 | -0.021 | 50.078 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | GLY | 0 | 0.020 | 0.009 | 51.168 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | GLU | -1 | -0.843 | -0.903 | 43.895 | -7.272 | -7.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | VAL | 0 | -0.023 | -0.015 | 45.819 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | LYS | 1 | 0.810 | 0.892 | 42.137 | 7.172 | 7.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | ASN | 0 | -0.028 | -0.032 | 42.553 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | LEU | 0 | 0.092 | 0.041 | 43.607 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | ILE | 0 | -0.001 | 0.007 | 46.526 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | GLU | -1 | -0.807 | -0.904 | 47.240 | -6.552 | -6.552 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | MET | 0 | -0.002 | -0.006 | 47.648 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | CYS | 0 | -0.055 | -0.014 | 49.812 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | GLN | 0 | -0.029 | -0.023 | 52.344 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | VAL | 0 | -0.006 | 0.016 | 54.974 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | ASP | -1 | -0.879 | -0.922 | 57.259 | -5.259 | -5.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | THR | 0 | -0.014 | -0.007 | 57.588 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | LEU | 0 | -0.001 | -0.011 | 60.326 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | ILE | 0 | 0.016 | 0.005 | 62.164 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | PRO | 0 | -0.010 | 0.011 | 61.971 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | VAL | 0 | 0.003 | -0.015 | 64.988 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | ASN | 0 | -0.041 | 0.000 | 67.330 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | ASN | 0 | -0.008 | -0.012 | 64.629 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | VAL | 0 | -0.005 | -0.011 | 68.276 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | GLY | 0 | 0.017 | -0.004 | 70.509 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | ASN | 0 | -0.003 | -0.013 | 70.531 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | ASN | 0 | -0.003 | 0.011 | 71.493 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | VAL | 0 | -0.003 | 0.004 | 65.659 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | GLY | 0 | 0.013 | 0.013 | 66.659 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | ASN | 0 | -0.032 | -0.009 | 68.045 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 65 | VAL | 0 | 0.071 | 0.018 | 68.245 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 66 | SER | 0 | -0.001 | -0.014 | 69.544 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 67 | MET | 0 | -0.041 | 0.004 | 63.438 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 68 | TYR | 0 | -0.004 | -0.013 | 62.176 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 69 | THR | 0 | -0.095 | -0.049 | 68.374 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | VAL | 0 | 0.025 | 0.012 | 71.106 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 71 | GLN | 0 | 0.000 | 0.000 | 73.751 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 72 | LEU | 0 | -0.039 | -0.021 | 75.973 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 73 | GLY | 0 | 0.026 | -0.007 | 79.442 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 74 | ASN | 0 | -0.006 | -0.019 | 82.673 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 75 | GLN | 0 | -0.003 | -0.003 | 82.706 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 76 | THR | 0 | 0.032 | 0.025 | 86.131 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | GLY | 0 | 0.001 | 0.015 | 87.116 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | MET | 0 | 0.011 | -0.011 | 86.330 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | ALA | 0 | -0.038 | -0.024 | 82.857 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | GLN | 0 | 0.031 | 0.024 | 81.338 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | LYS | 1 | 0.854 | 0.932 | 73.219 | 4.379 | 4.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | VAL | 0 | -0.051 | -0.021 | 74.912 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | PHE | 0 | 0.010 | -0.015 | 68.204 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | SER | 0 | -0.063 | -0.072 | 69.404 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | ILE | 0 | 0.030 | 0.023 | 63.324 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | LYS | 1 | 0.882 | 0.937 | 60.078 | 5.386 | 5.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | VAL | 0 | -0.003 | -0.010 | 58.943 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 88 | ASP | -1 | -0.796 | -0.886 | 56.840 | -5.577 | -5.577 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | ILE | 0 | 0.027 | 0.019 | 52.027 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | THR | 0 | 0.007 | -0.020 | 51.767 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | SER | 0 | -0.071 | -0.040 | 54.801 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | THR | 0 | 0.034 | 0.012 | 58.329 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | PRO | 0 | -0.037 | -0.014 | 60.564 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | LEU | 0 | -0.022 | -0.005 | 58.428 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | ALA | 0 | 0.018 | 0.013 | 56.019 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | THR | 0 | 0.082 | 0.038 | 55.884 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | THR | 0 | -0.081 | -0.034 | 57.180 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | LEU | 0 | 0.020 | 0.006 | 52.363 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | ILE | 0 | -0.004 | -0.004 | 52.747 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | GLY | 0 | 0.043 | 0.029 | 52.317 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 101 | GLU | -1 | -0.880 | -0.942 | 51.357 | -6.177 | -6.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 102 | ILE | 0 | 0.003 | -0.001 | 47.458 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | ALA | 0 | -0.021 | -0.026 | 47.800 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 104 | SER | 0 | -0.007 | -0.023 | 48.294 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 105 | TYR | 0 | 0.002 | 0.008 | 43.809 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 106 | TYR | 0 | -0.022 | -0.006 | 41.463 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 107 | THR | 0 | 0.003 | 0.026 | 42.517 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 108 | HIS | 0 | -0.024 | -0.014 | 42.515 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 109 | TRP | 0 | 0.041 | 0.015 | 46.472 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 110 | THR | 0 | -0.009 | -0.035 | 48.592 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 111 | GLY | 0 | 0.085 | 0.054 | 50.974 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 112 | SER | 0 | -0.085 | -0.073 | 53.458 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 113 | LEU | 0 | 0.002 | 0.002 | 55.331 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 114 | ARG | 1 | 0.868 | 0.928 | 58.376 | 5.470 | 5.470 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 115 | PHE | 0 | 0.054 | 0.028 | 60.780 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 116 | SER | 0 | 0.005 | 0.013 | 63.861 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 117 | PHE | 0 | -0.003 | -0.013 | 66.123 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 118 | MET | 0 | 0.030 | 0.024 | 69.598 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 119 | PHE | 0 | -0.004 | -0.022 | 71.711 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 120 | CYS | 0 | -0.057 | -0.023 | 73.355 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 121 | GLY | 0 | 0.041 | 0.031 | 76.520 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 122 | THR | 0 | -0.011 | -0.015 | 80.261 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 123 | ALA | 0 | 0.023 | 0.005 | 82.561 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 124 | ASN | 0 | -0.047 | -0.032 | 83.551 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 125 | THR | 0 | -0.009 | 0.010 | 83.122 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 126 | THR | 0 | -0.017 | 0.002 | 83.666 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 127 | LEU | 0 | 0.038 | 0.009 | 78.790 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 128 | LYS | 1 | 0.837 | 0.925 | 80.041 | 3.926 | 3.926 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 129 | LEU | 0 | 0.029 | 0.023 | 75.169 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 130 | LEU | 0 | -0.030 | -0.011 | 74.443 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 131 | LEU | 0 | 0.012 | 0.008 | 70.376 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 132 | ALA | 0 | 0.014 | -0.008 | 70.748 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 133 | TYR | 0 | -0.027 | -0.026 | 61.433 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 134 | THR | 0 | -0.013 | -0.017 | 67.254 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 135 | PRO | 0 | 0.021 | 0.015 | 63.916 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 136 | PRO | 0 | -0.028 | -0.014 | 60.048 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 137 | GLY | 0 | -0.011 | -0.012 | 63.091 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 138 | ILE | 0 | -0.049 | -0.013 | 64.778 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 139 | ASP | -1 | -0.894 | -0.951 | 66.927 | -4.752 | -4.752 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 140 | GLU | -1 | -0.838 | -0.881 | 68.616 | -4.582 | -4.582 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 141 | PRO | 0 | -0.013 | 0.008 | 70.009 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 142 | THR | 0 | 0.032 | 0.002 | 73.344 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 143 | THR | 0 | -0.005 | -0.011 | 76.441 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 144 | ARG | 1 | 0.927 | 0.972 | 77.065 | 3.947 | 3.947 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 145 | LYS | 1 | 0.923 | 0.961 | 77.363 | 3.970 | 3.970 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 146 | ASP | -1 | -0.852 | -0.946 | 75.190 | -4.223 | -4.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 147 | ALA | 0 | -0.001 | -0.001 | 72.906 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 148 | MET | 0 | -0.093 | -0.034 | 72.897 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 149 | LEU | 0 | -0.037 | -0.021 | 74.369 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 150 | GLY | 0 | 0.015 | 0.027 | 70.388 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 151 | THR | 0 | -0.010 | -0.008 | 66.115 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 152 | HIS | 0 | -0.032 | -0.017 | 69.175 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 153 | VAL | 0 | 0.023 | 0.016 | 69.533 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 154 | VAL | 0 | -0.032 | -0.014 | 72.478 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 155 | TRP | 0 | -0.012 | -0.012 | 73.551 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 156 | ASP | -1 | -0.842 | -0.927 | 75.863 | -3.931 | -3.931 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 157 | VAL | 0 | -0.028 | 0.001 | 77.496 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 158 | GLY | 0 | 0.067 | 0.015 | 78.950 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 159 | LEU | 0 | -0.023 | -0.025 | 78.932 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 160 | GLN | 0 | 0.044 | 0.045 | 72.678 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 161 | SER | 0 | -0.020 | 0.002 | 73.694 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 162 | THR | 0 | -0.002 | -0.020 | 68.842 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 163 | ILE | 0 | -0.035 | 0.002 | 70.600 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 164 | SER | 0 | 0.003 | -0.029 | 65.041 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 165 | LEU | 0 | -0.026 | 0.003 | 66.013 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 166 | VAL | 0 | 0.012 | -0.004 | 61.207 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 167 | VAL | 0 | -0.011 | 0.003 | 60.635 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 168 | PRO | 0 | 0.004 | -0.002 | 60.166 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 169 | TRP | 0 | 0.012 | 0.006 | 52.475 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 170 | VAL | 0 | 0.002 | 0.012 | 57.734 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 171 | SER | 0 | -0.013 | -0.023 | 53.787 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 172 | ALA | 0 | 0.008 | 0.019 | 55.848 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 173 | SER | 0 | -0.014 | -0.013 | 50.404 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 174 | HIS | 0 | 0.028 | 0.005 | 48.344 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 175 | PHE | 0 | -0.006 | 0.005 | 45.611 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 176 | ARG | 1 | 0.789 | 0.926 | 49.392 | 5.808 | 5.808 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 177 | LEU | 0 | 0.002 | -0.009 | 47.109 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 178 | THR | 0 | -0.030 | -0.023 | 47.845 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 179 | ALA | 0 | 0.053 | 0.054 | 49.257 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 180 | ASP | -1 | -0.917 | -0.958 | 51.158 | -5.601 | -5.601 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 181 | ASN | 0 | 0.056 | 0.008 | 52.346 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 182 | LYS | 1 | 0.964 | 0.964 | 54.742 | 5.370 | 5.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 183 | TYR | 0 | -0.025 | 0.009 | 53.268 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 184 | SER | 0 | -0.010 | -0.019 | 52.417 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 185 | MET | 0 | 0.016 | 0.030 | 54.804 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 186 | ALA | 0 | 0.041 | 0.009 | 57.258 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 187 | GLY | 0 | 0.013 | 0.025 | 59.087 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 188 | TYR | 0 | 0.010 | -0.002 | 62.914 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 189 | ILE | 0 | -0.005 | 0.004 | 64.530 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 190 | THR | 0 | -0.002 | 0.003 | 67.219 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 191 | CYS | 0 | 0.024 | 0.026 | 70.920 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 192 | TRP | 0 | 0.008 | 0.002 | 73.657 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 193 | TYR | 0 | 0.057 | 0.038 | 77.417 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 194 | GLN | 0 | 0.004 | -0.003 | 79.519 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 195 | THR | 0 | -0.020 | -0.029 | 81.394 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 196 | ASN | 0 | 0.018 | 0.009 | 84.471 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 197 | LEU | 0 | 0.008 | 0.014 | 82.019 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 198 | VAL | 0 | -0.019 | -0.008 | 84.741 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 199 | VAL | 0 | 0.003 | -0.004 | 86.634 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 200 | PRO | 0 | 0.008 | 0.017 | 89.141 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 201 | PRO | 0 | 0.011 | -0.024 | 91.929 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 202 | SER | 0 | -0.028 | -0.015 | 93.194 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 203 | THR | 0 | 0.003 | 0.027 | 87.262 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 204 | PRO | 0 | -0.003 | -0.009 | 85.098 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 205 | GLN | 0 | -0.002 | -0.014 | 86.667 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 206 | THR | 0 | -0.060 | -0.006 | 82.089 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 207 | ALA | 0 | 0.014 | 0.005 | 80.207 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 208 | ASP | -1 | -0.830 | -0.893 | 75.077 | -4.254 | -4.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 209 | MET | 0 | -0.038 | -0.007 | 71.797 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 210 | LEU | 0 | 0.032 | 0.019 | 68.895 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 211 | CYS | 0 | -0.012 | -0.001 | 67.118 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 212 | PHE | 0 | 0.033 | 0.007 | 63.042 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 213 | VAL | 0 | -0.012 | -0.004 | 58.500 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 214 | SER | 0 | 0.033 | 0.016 | 57.607 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 215 | ALA | 0 | 0.013 | 0.005 | 53.795 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 216 | CYS | 0 | -0.032 | 0.002 | 55.761 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 217 | LYS | 1 | 0.933 | 0.949 | 53.218 | 5.658 | 5.658 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 218 | ASP | -1 | -0.915 | -0.948 | 52.526 | -5.907 | -5.907 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 219 | PHE | 0 | -0.002 | 0.007 | 50.724 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 220 | CYS | 0 | -0.001 | -0.002 | 45.356 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 221 | LEU | 0 | 0.013 | 0.024 | 45.537 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 222 | ARG | 1 | 0.878 | 0.924 | 41.368 | 7.280 | 7.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 223 | MET | 0 | -0.022 | -0.014 | 39.254 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 224 | ALA | 0 | 0.058 | 0.037 | 38.820 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 225 | ARG | 1 | 0.695 | 0.828 | 39.751 | 6.659 | 6.659 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 226 | ASP | -1 | -0.852 | -0.923 | 40.812 | -7.685 | -7.685 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 227 | THR | 0 | -0.007 | -0.008 | 43.405 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 228 | ASP | -1 | -0.835 | -0.901 | 47.195 | -6.496 | -6.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 229 | LEU | 0 | -0.079 | -0.032 | 50.280 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 230 | HIS | 0 | -0.037 | -0.007 | 49.124 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 231 | ILE | 0 | 0.018 | 0.013 | 49.286 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 232 | GLN | 0 | 0.045 | 0.026 | 48.158 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 233 | SER | 0 | -0.049 | -0.030 | 49.521 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 234 | GLY | 0 | -0.015 | 0.012 | 50.574 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 235 | PRO | 0 | -0.053 | -0.047 | 47.910 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 236 | ILE | 0 | -0.015 | -0.007 | 47.073 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 237 | GLU | -1 | -0.933 | -0.963 | 49.195 | -6.148 | -6.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 238 | GLN | -1 | -0.996 | -0.991 | 47.048 | -6.254 | -6.254 | 0.000 | 0.000 | 0.000 | 0.000 |