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: K86G3
Calculation Name: 7JH0-A-Xray547
Preferred Name:
Target Type:
Ligand Name: s-phosphocysteine | 3-sulfinoalanine | triethylene glycol | di(hydroxyethyl)ether | 1,2-ethanediol
Ligand 3-letter code: CSP | CSD | PGE | PEG | EDO
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 7JH0
Chain ID: A
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 | 338 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -4981496.772279 |
|---|---|
| FMO2-HF: Nuclear repulsion | 4852855.763151 |
| FMO2-HF: Total energy | -128641.009129 |
| FMO2-MP2: Total energy | -129012.911833 |
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:MET)
Summations of interaction energy for
fragment #1(A:1:MET)
| 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. |
| 3.298 | 4.567 | 0.002 | -0.536 | -0.734 | 0 |
Interaction energy analysis for fragmet #1(A:1:MET)
| 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 | ARG | 1 | 0.838 | 0.894 | 3.744 | 28.275 | 29.544 | 0.002 | -0.536 | -0.734 | 0.000 |
| 4 | A | 4 | ALA | 0 | 0.042 | 0.030 | 6.321 | 3.009 | 3.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 5 | LYS | 1 | 0.834 | 0.923 | 8.669 | 33.483 | 33.483 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | VAL | 0 | 0.009 | -0.004 | 12.499 | 0.986 | 0.986 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | GLY | 0 | 0.069 | 0.038 | 15.565 | 0.387 | 0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | ILE | 0 | -0.049 | -0.023 | 19.324 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | ASN | 0 | 0.031 | -0.006 | 22.183 | 0.433 | 0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | GLY | 0 | 0.051 | 0.033 | 25.722 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | PHE | 0 | -0.020 | -0.024 | 24.136 | -0.336 | -0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | GLY | 0 | 0.060 | 0.026 | 28.175 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | ARG | 1 | 0.689 | 0.794 | 30.032 | 10.225 | 10.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | ILE | 0 | 0.070 | 0.021 | 25.159 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | GLY | 0 | 0.073 | 0.035 | 24.060 | -0.454 | -0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | ARG | 1 | 0.832 | 0.924 | 23.502 | 10.112 | 10.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | LEU | 0 | -0.019 | -0.016 | 24.243 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | VAL | 0 | 0.009 | 0.009 | 19.259 | -0.511 | -0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | LEU | 0 | 0.037 | 0.025 | 19.284 | -0.908 | -0.908 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | ARG | 1 | 0.840 | 0.917 | 19.289 | 11.300 | 11.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | ALA | 0 | 0.022 | 0.006 | 19.288 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | ALA | 0 | -0.017 | -0.009 | 15.278 | -0.804 | -0.804 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | PHE | 0 | 0.010 | -0.011 | 14.896 | -1.242 | -1.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | LEU | 0 | -0.048 | -0.003 | 16.788 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | LYS | 1 | 0.802 | 0.876 | 14.267 | 18.786 | 18.786 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | ASN | 0 | 0.016 | 0.028 | 11.928 | -2.162 | -2.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | THR | 0 | 0.005 | 0.003 | 8.902 | -2.011 | -2.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | VAL | 0 | -0.070 | -0.030 | 8.298 | -4.164 | -4.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | ASP | -1 | -0.772 | -0.860 | 9.686 | -30.502 | -30.502 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | VAL | 0 | -0.027 | -0.019 | 12.509 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | VAL | 0 | 0.002 | -0.007 | 13.993 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | SER | 0 | -0.038 | -0.022 | 17.153 | 0.882 | 0.882 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | VAL | 0 | -0.013 | -0.014 | 20.640 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | ASN | 0 | 0.013 | -0.003 | 23.869 | 0.428 | 0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | ASP | -1 | -0.793 | -0.918 | 27.058 | -10.268 | -10.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | PRO | 0 | -0.045 | -0.006 | 30.353 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | PHE | 0 | -0.042 | -0.034 | 33.795 | 0.391 | 0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | ILE | 0 | -0.066 | -0.016 | 31.065 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | ASP | -1 | -0.785 | -0.894 | 31.714 | -9.592 | -9.592 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | LEU | 0 | 0.011 | -0.003 | 27.975 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | GLU | -1 | -0.923 | -0.951 | 30.769 | -8.961 | -8.961 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | TYR | 0 | 0.006 | -0.007 | 33.069 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | MET | 0 | -0.003 | -0.010 | 27.284 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | VAL | 0 | 0.050 | 0.024 | 28.051 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | TYR | 0 | -0.019 | -0.005 | 29.534 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | MET | 0 | -0.046 | -0.025 | 30.428 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | ILE | 0 | 0.012 | 0.029 | 24.669 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | LYS | 1 | 0.817 | 0.911 | 26.960 | 11.452 | 11.452 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | ARG | 1 | 0.926 | 0.961 | 29.525 | 9.270 | 9.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | ASP | -1 | -0.712 | -0.836 | 29.901 | -10.513 | -10.513 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | SER | 0 | -0.019 | -0.020 | 32.005 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | THR | 0 | -0.031 | 0.001 | 31.950 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | HIS | 1 | 0.797 | 0.873 | 28.103 | 10.887 | 10.887 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | GLY | 0 | 0.084 | 0.063 | 29.444 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | THR | 0 | -0.048 | -0.034 | 29.481 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | PHE | 0 | -0.010 | 0.003 | 20.595 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | PRO | 0 | -0.004 | 0.006 | 22.705 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | GLY | 0 | 0.070 | 0.022 | 22.598 | -0.745 | -0.745 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | GLU | -1 | -0.946 | -0.959 | 23.124 | -11.857 | -11.857 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | VAL | 0 | -0.042 | -0.030 | 23.431 | -0.564 | -0.564 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | SER | 0 | -0.011 | 0.000 | 25.625 | 0.430 | 0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | THR | 0 | 0.014 | -0.001 | 26.546 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | GLU | -1 | -0.842 | -0.906 | 23.620 | -13.087 | -13.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | ASN | 0 | -0.025 | -0.018 | 25.856 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 65 | GLY | 0 | 0.024 | 0.019 | 28.005 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 66 | LYS | 0 | -0.013 | 0.010 | 21.659 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 67 | LEU | 0 | 0.026 | 0.015 | 23.509 | 0.315 | 0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 68 | LYS | 1 | 0.834 | 0.917 | 21.384 | 13.370 | 13.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 69 | VAL | 0 | 0.014 | -0.001 | 20.039 | 0.682 | 0.682 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | ASN | 0 | 0.008 | -0.007 | 18.342 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 71 | GLY | 0 | 0.008 | 0.009 | 17.954 | -0.859 | -0.859 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 72 | LYS | 0 | -0.045 | -0.012 | 14.734 | -0.653 | -0.653 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 73 | LEU | 0 | -0.001 | -0.005 | 17.629 | 0.944 | 0.944 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 74 | ILE | 0 | -0.040 | -0.016 | 18.449 | -0.860 | -0.860 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 75 | SER | 0 | -0.005 | -0.034 | 20.689 | 0.667 | 0.667 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 76 | VAL | 0 | -0.011 | -0.020 | 22.701 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | HIS | 0 | -0.026 | -0.017 | 23.272 | 0.838 | 0.838 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | CYS | 0 | 0.010 | -0.007 | 28.063 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | GLU | -1 | -0.838 | -0.917 | 29.605 | -9.457 | -9.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | ARG | 1 | 0.873 | 0.931 | 31.623 | 8.520 | 8.520 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | ASP | -1 | -0.849 | -0.909 | 32.465 | -9.670 | -9.670 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | PRO | 0 | 0.046 | 0.013 | 28.146 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | ALA | 0 | -0.017 | -0.009 | 27.550 | -0.452 | -0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | ASN | 0 | -0.062 | -0.032 | 29.121 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | ILE | 0 | 0.000 | 0.017 | 24.060 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | PRO | 0 | -0.031 | 0.004 | 23.485 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | TRP | 0 | 0.000 | -0.030 | 19.691 | -0.681 | -0.681 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 88 | ASP | -1 | -0.837 | -0.930 | 18.290 | -14.493 | -14.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | LYS | 1 | 0.887 | 0.945 | 17.696 | 11.313 | 11.313 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | ASP | -1 | -0.781 | -0.829 | 18.741 | -14.563 | -14.563 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | GLY | 0 | -0.007 | 0.007 | 14.704 | -0.920 | -0.920 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | ALA | 0 | -0.057 | -0.034 | 13.853 | -1.718 | -1.718 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | GLU | -1 | -0.874 | -0.945 | 10.671 | -25.962 | -25.962 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | TYR | 0 | -0.001 | -0.023 | 10.252 | 1.462 | 1.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | VAL | 0 | 0.031 | 0.021 | 16.218 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | VAL | 0 | -0.002 | -0.003 | 18.682 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | GLU | -1 | -0.743 | -0.831 | 21.184 | -11.301 | -11.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | SER | 0 | -0.021 | -0.017 | 24.886 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | THR | 0 | -0.051 | -0.025 | 27.037 | 0.474 | 0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | GLY | 0 | -0.017 | -0.018 | 30.361 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 101 | VAL | 0 | -0.034 | -0.021 | 32.211 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 102 | PHE | 0 | -0.005 | 0.000 | 29.109 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | THR | 0 | 0.015 | 0.006 | 28.812 | -0.381 | -0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 104 | THR | 0 | 0.010 | 0.012 | 30.420 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 105 | ILE | 0 | 0.043 | 0.016 | 27.044 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 106 | ASP | -1 | -0.863 | -0.941 | 28.383 | -9.890 | -9.890 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 107 | LYS | 1 | 0.816 | 0.906 | 30.879 | 9.396 | 9.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 108 | ALA | 0 | 0.039 | 0.024 | 25.569 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 109 | GLN | 0 | 0.040 | 0.009 | 24.987 | -0.601 | -0.601 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 110 | ALA | 0 | -0.021 | 0.005 | 26.370 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 111 | HIS | 0 | 0.008 | -0.004 | 23.006 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 112 | ILE | 0 | -0.016 | -0.004 | 20.980 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 113 | LYS | 1 | 0.872 | 0.935 | 22.953 | 10.563 | 10.563 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 114 | ASN | 0 | -0.048 | -0.043 | 24.858 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 115 | ASN | 0 | -0.037 | -0.003 | 17.844 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 116 | ARG | 1 | 0.849 | 0.939 | 19.387 | 12.115 | 12.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 117 | ALA | 0 | 0.023 | 0.037 | 17.703 | -0.866 | -0.866 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 118 | LYS | 1 | 0.868 | 0.921 | 12.925 | 21.722 | 21.722 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 119 | LYS | 1 | 0.822 | 0.921 | 15.591 | 17.981 | 17.981 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 120 | VAL | 0 | -0.003 | 0.009 | 18.428 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 121 | ILE | 0 | -0.017 | -0.005 | 16.652 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 122 | ILE | 0 | -0.004 | 0.001 | 21.201 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 123 | SER | 0 | -0.049 | -0.050 | 24.299 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 124 | ALA | 0 | 0.029 | 0.032 | 25.315 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 125 | PRO | 0 | 0.006 | 0.010 | 27.881 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 126 | SER | 0 | -0.003 | -0.023 | 28.499 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 127 | ALA | 0 | -0.008 | -0.004 | 30.387 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 128 | ASP | -1 | -0.773 | -0.893 | 31.107 | -10.211 | -10.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 129 | ALA | 0 | 0.028 | 0.023 | 25.925 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 130 | PRO | 0 | -0.012 | 0.009 | 23.638 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 131 | MET | 0 | -0.036 | -0.019 | 24.694 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 132 | PHE | 0 | -0.003 | -0.004 | 20.870 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 133 | VAL | 0 | -0.015 | -0.006 | 22.926 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 134 | VAL | 0 | 0.005 | -0.008 | 17.264 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 135 | GLY | 0 | 0.026 | 0.015 | 20.034 | 0.419 | 0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 136 | VAL | 0 | -0.072 | -0.037 | 21.525 | 0.661 | 0.661 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 137 | ASN | 0 | 0.046 | 0.006 | 22.716 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 138 | GLU | -1 | -0.768 | -0.883 | 16.992 | -15.992 | -15.992 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 139 | ASN | 0 | -0.058 | -0.030 | 16.928 | -1.551 | -1.551 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 140 | SER | 0 | -0.021 | -0.002 | 18.854 | 0.383 | 0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 141 | TYR | 0 | -0.090 | -0.075 | 14.636 | 1.054 | 1.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 142 | GLU | -1 | -0.771 | -0.879 | 18.119 | -16.408 | -16.408 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 143 | LYS | 1 | 0.975 | 0.995 | 13.710 | 19.906 | 19.906 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 144 | SER | 0 | -0.078 | -0.061 | 16.817 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 145 | MET | 0 | -0.072 | -0.006 | 20.017 | 0.469 | 0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 146 | SER | 0 | 0.006 | 0.006 | 19.635 | -0.681 | -0.681 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 147 | VAL | 0 | -0.002 | 0.000 | 21.138 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 148 | VAL | 0 | 0.011 | 0.005 | 19.570 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 149 | SER | 0 | -0.011 | -0.015 | 22.946 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 150 | ASN | 0 | 0.021 | 0.005 | 20.589 | -0.932 | -0.932 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 151 | ALA | 0 | 0.048 | 0.017 | 23.458 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 152 | SER | 0 | 0.029 | 0.019 | 27.276 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 153 | CYS | -1 | -0.747 | -0.788 | 28.117 | -10.360 | -10.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 154 | THR | 0 | -0.003 | -0.051 | 29.115 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 155 | THR | 0 | -0.031 | -0.026 | 28.788 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 156 | ASN | 0 | -0.050 | -0.049 | 23.952 | -0.576 | -0.576 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 157 | CYS | 0 | -0.002 | 0.027 | 27.083 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 158 | LEU | 0 | 0.015 | 0.015 | 29.766 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 159 | ALA | 0 | 0.011 | 0.009 | 27.877 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 160 | PRO | 0 | 0.036 | 0.010 | 25.651 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 161 | LEU | 0 | 0.005 | 0.018 | 27.939 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 162 | ALA | 0 | 0.021 | 0.001 | 31.467 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 163 | LYS | 1 | 0.873 | 0.927 | 25.581 | 11.669 | 11.669 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 164 | VAL | 0 | -0.040 | -0.015 | 29.042 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 165 | ILE | 0 | 0.033 | 0.007 | 31.417 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 166 | HIS | 0 | 0.033 | 0.014 | 33.695 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 167 | ASP | -1 | -0.833 | -0.910 | 29.712 | -10.369 | -10.369 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 168 | LYS | 1 | 0.822 | 0.930 | 31.027 | 10.000 | 10.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 169 | PHE | 0 | -0.039 | -0.032 | 35.819 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 170 | GLU | -1 | -0.805 | -0.891 | 37.761 | -7.460 | -7.460 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 171 | ILE | 0 | 0.034 | 0.023 | 36.931 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 172 | VAL | 0 | -0.030 | -0.020 | 39.825 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 173 | GLU | -1 | -0.873 | -0.937 | 42.435 | -6.701 | -6.701 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 174 | GLY | 0 | 0.026 | 0.012 | 41.352 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 175 | LEU | 0 | -0.047 | -0.027 | 42.000 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 176 | MET | 0 | -0.023 | 0.006 | 36.846 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 177 | THR | 0 | -0.002 | 0.001 | 40.107 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 178 | THR | 0 | -0.066 | -0.038 | 36.686 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 179 | VAL | 0 | 0.041 | 0.028 | 39.034 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 180 | HIS | 1 | 0.757 | 0.818 | 33.344 | 8.941 | 8.941 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 181 | SER | 0 | 0.057 | 0.031 | 35.971 | 0.304 | 0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 182 | PHE | 0 | -0.018 | 0.024 | 37.868 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 183 | THR | 0 | -0.009 | -0.016 | 35.092 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 184 | ALA | 0 | 0.024 | -0.003 | 35.642 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 185 | THR | 0 | -0.030 | -0.006 | 36.629 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 186 | GLN | 0 | 0.037 | 0.019 | 39.182 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 187 | LYS | 1 | 0.906 | 0.968 | 42.329 | 7.425 | 7.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 188 | VAL | 0 | 0.035 | 0.009 | 43.846 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 189 | VAL | 0 | 0.016 | 0.011 | 46.149 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 190 | ASP | -1 | -0.811 | -0.897 | 49.230 | -6.281 | -6.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 191 | GLY | 0 | 0.017 | 0.016 | 49.817 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 192 | PRO | 0 | -0.030 | -0.013 | 48.042 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 193 | SER | 0 | 0.024 | -0.010 | 45.551 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 194 | SER | 0 | 0.008 | -0.004 | 47.154 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 195 | LYS | 1 | 0.934 | 0.966 | 44.424 | 6.918 | 6.918 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 196 | LEU | 0 | 0.027 | 0.022 | 42.097 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 197 | TRP | 0 | 0.010 | 0.009 | 46.390 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 198 | ARG | 1 | 0.911 | 0.966 | 47.029 | 6.554 | 6.554 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 199 | ASP | -1 | -0.841 | -0.936 | 42.420 | -7.483 | -7.483 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 200 | GLY | 0 | 0.003 | -0.007 | 45.148 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 201 | ARG | 1 | 0.831 | 0.912 | 47.636 | 6.207 | 6.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 202 | GLY | 0 | 0.040 | 0.019 | 47.265 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 203 | ALA | 0 | -0.024 | -0.022 | 43.154 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 204 | MET | 0 | -0.018 | -0.009 | 44.132 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 205 | GLN | 0 | -0.003 | -0.002 | 46.525 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 206 | ASN | 0 | -0.058 | -0.026 | 48.640 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 207 | ILE | 0 | 0.049 | 0.032 | 46.500 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 208 | ILE | 0 | -0.033 | -0.020 | 45.124 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 209 | PRO | 0 | -0.044 | -0.009 | 44.934 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 210 | ALA | 0 | 0.042 | 0.017 | 42.177 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 211 | SER | 0 | 0.025 | 0.007 | 42.104 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 212 | THR | 0 | 0.014 | -0.002 | 35.892 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 213 | GLY | 0 | 0.014 | 0.011 | 36.123 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 214 | ALA | 0 | -0.001 | -0.005 | 33.057 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 215 | ALA | 0 | 0.031 | 0.019 | 33.443 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 216 | LYS | 1 | 0.989 | 0.987 | 35.689 | 7.667 | 7.667 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 217 | ALA | 0 | -0.014 | 0.007 | 31.038 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 218 | VAL | 0 | 0.039 | 0.013 | 31.150 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 219 | GLY | 0 | 0.029 | 0.024 | 31.940 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 220 | LYS | 1 | 0.781 | 0.883 | 29.059 | 10.457 | 10.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 221 | VAL | 0 | -0.053 | -0.014 | 26.143 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 222 | ILE | 0 | 0.002 | -0.007 | 27.924 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 223 | PRO | 0 | 0.033 | 0.012 | 30.072 | 0.369 | 0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 224 | ALA | 0 | -0.011 | -0.004 | 33.153 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 225 | LEU | 0 | 0.012 | 0.002 | 33.863 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 226 | ASN | 0 | -0.004 | -0.005 | 35.428 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 227 | GLY | 0 | -0.051 | -0.014 | 37.062 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 228 | LYS | 1 | 0.824 | 0.944 | 39.060 | 8.138 | 8.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 229 | LEU | 0 | 0.026 | 0.023 | 35.746 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 230 | THR | 0 | -0.031 | -0.025 | 39.303 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 231 | GLY | 0 | 0.041 | 0.003 | 40.084 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 232 | MET | 0 | -0.114 | -0.029 | 40.928 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 233 | ALA | 0 | 0.035 | 0.004 | 39.332 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 234 | PHE | 0 | 0.028 | 0.007 | 41.289 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 235 | ARG | 1 | 0.904 | 0.966 | 36.817 | 8.106 | 8.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 236 | VAL | 0 | 0.051 | 0.020 | 41.457 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 237 | PRO | 0 | 0.006 | 0.013 | 42.133 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 238 | THR | 0 | -0.013 | -0.023 | 38.846 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 239 | PRO | 0 | 0.006 | 0.005 | 36.660 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 240 | ASP | 0 | -0.085 | -0.092 | 30.228 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 241 | VAL | 0 | -0.019 | 0.023 | 31.868 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 242 | SER | 0 | -0.042 | -0.010 | 33.681 | 0.425 | 0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 243 | VAL | 0 | 0.050 | 0.026 | 34.625 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 244 | VAL | 0 | -0.046 | -0.018 | 34.050 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 245 | ASP | -1 | -0.773 | -0.868 | 36.853 | -7.437 | -7.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 246 | LEU | 0 | -0.013 | -0.009 | 36.266 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 247 | THR | 0 | -0.030 | -0.019 | 39.561 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 248 | CYS | -1 | -0.861 | -0.932 | 40.544 | -7.913 | -7.913 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 249 | ARG | 1 | 0.872 | 0.930 | 42.721 | 6.849 | 6.849 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 250 | LEU | 0 | -0.036 | -0.021 | 40.261 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 251 | GLY | 0 | 0.005 | 0.012 | 42.506 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 252 | LYS | 1 | 0.820 | 0.911 | 39.536 | 8.080 | 8.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 253 | GLY | 0 | 0.009 | 0.012 | 44.037 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 254 | ALA | 0 | -0.037 | -0.032 | 41.545 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 255 | SER | 0 | -0.002 | -0.030 | 43.616 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 256 | TYR | 0 | -0.012 | -0.035 | 41.111 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 257 | GLU | -1 | -0.811 | -0.889 | 41.358 | -7.773 | -7.773 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 258 | GLU | -1 | -0.843 | -0.887 | 40.040 | -7.638 | -7.638 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 259 | ILE | 0 | -0.018 | -0.003 | 37.928 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 260 | LYS | 1 | 0.878 | 0.915 | 36.655 | 7.482 | 7.482 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 261 | ALA | 0 | -0.029 | -0.006 | 35.610 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 262 | ALA | 0 | -0.028 | -0.013 | 34.140 | -0.353 | -0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 263 | VAL | 0 | -0.010 | -0.005 | 31.582 | -0.398 | -0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 264 | LYS | 1 | 0.896 | 0.948 | 30.758 | 8.535 | 8.535 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 265 | ALA | 0 | -0.013 | -0.005 | 30.186 | -0.347 | -0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 266 | ALA | 0 | -0.013 | -0.011 | 27.681 | -0.464 | -0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 267 | ALA | 0 | 0.022 | 0.016 | 26.061 | -0.517 | -0.517 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 268 | SER | 0 | -0.022 | -0.013 | 25.765 | -0.573 | -0.573 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 269 | GLY | 0 | 0.041 | 0.027 | 24.255 | -0.462 | -0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 270 | PRO | 0 | -0.024 | -0.021 | 21.503 | -0.465 | -0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 271 | LEU | 0 | 0.002 | 0.009 | 21.269 | -0.484 | -0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 272 | LYS | 1 | 0.907 | 0.974 | 21.292 | 13.248 | 13.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 273 | GLY | 0 | 0.009 | 0.007 | 20.332 | -0.807 | -0.807 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 274 | ILE | 0 | -0.085 | -0.035 | 19.032 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 275 | LEU | 0 | -0.036 | -0.031 | 22.813 | 0.507 | 0.507 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 276 | GLU | -1 | -0.865 | -0.915 | 26.023 | -11.820 | -11.820 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 277 | TYR | 0 | -0.082 | -0.090 | 27.984 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 278 | THR | 0 | 0.008 | 0.012 | 31.507 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 279 | GLU | -1 | -0.821 | -0.887 | 34.250 | -8.306 | -8.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 280 | ASP | -1 | -0.870 | -0.926 | 35.978 | -8.604 | -8.604 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 281 | GLU | -1 | -0.967 | -0.992 | 38.435 | -7.155 | -7.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 282 | VAL | 0 | -0.015 | 0.009 | 35.553 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 283 | VAL | 0 | -0.014 | -0.014 | 38.254 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 284 | SER | 0 | 0.001 | -0.007 | 36.535 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 285 | SER | 0 | 0.004 | -0.017 | 35.138 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 286 | ASP | -1 | -0.826 | -0.903 | 34.338 | -8.828 | -8.828 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 287 | PHE | 0 | -0.004 | -0.008 | 30.646 | -0.385 | -0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 288 | VAL | 0 | -0.033 | -0.018 | 29.853 | -0.419 | -0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 289 | GLY | 0 | -0.050 | -0.029 | 26.871 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 290 | SER | 0 | 0.013 | 0.016 | 25.494 | -0.657 | -0.657 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 291 | THR | 0 | 0.010 | -0.023 | 20.800 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 292 | SER | 0 | -0.026 | -0.014 | 22.220 | -0.853 | -0.853 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 293 | SER | 0 | -0.050 | -0.031 | 23.591 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 294 | SER | 0 | -0.029 | -0.022 | 25.759 | 0.569 | 0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 295 | ILE | 0 | -0.022 | 0.014 | 28.385 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 296 | PHE | 0 | 0.021 | 0.008 | 30.732 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 297 | ASP | -1 | -0.780 | -0.899 | 33.598 | -8.344 | -8.344 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 298 | ALA | 0 | 0.001 | -0.011 | 36.818 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 299 | LYS | 1 | 0.880 | 0.942 | 38.971 | 7.860 | 7.860 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 300 | ALA | 0 | -0.009 | 0.011 | 40.341 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 301 | GLY | 0 | -0.048 | -0.011 | 41.042 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 302 | ILE | 0 | 0.004 | -0.005 | 42.035 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 303 | SER | 0 | -0.006 | -0.010 | 44.763 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 304 | LEU | 0 | -0.027 | 0.002 | 46.614 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 305 | ASN | 0 | -0.014 | -0.022 | 48.774 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 306 | ASN | 0 | 0.036 | 0.008 | 46.747 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 307 | ASN | 0 | 0.032 | 0.028 | 45.695 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 308 | PHE | 0 | -0.035 | -0.015 | 46.061 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 309 | VAL | 0 | 0.030 | 0.012 | 41.518 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 310 | LYS | 1 | 0.843 | 0.910 | 42.896 | 7.178 | 7.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 311 | LEU | 0 | 0.006 | 0.004 | 37.499 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 312 | VAL | 0 | 0.038 | 0.018 | 37.990 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 313 | SER | 0 | -0.029 | -0.027 | 31.759 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 314 | TRP | 0 | 0.028 | 0.009 | 33.138 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 315 | TYR | 0 | 0.060 | -0.008 | 29.581 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 316 | ASP | -1 | -0.628 | -0.774 | 27.651 | -10.727 | -10.727 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 317 | ASN | 0 | -0.033 | -0.020 | 28.150 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 318 | GLU | -1 | -0.803 | -0.858 | 28.410 | -10.144 | -10.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 319 | PHE | 0 | 0.007 | -0.005 | 21.605 | -0.486 | -0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 320 | GLY | 0 | 0.101 | 0.068 | 23.448 | -0.661 | -0.661 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 321 | TYR | 0 | -0.098 | -0.069 | 23.448 | -0.582 | -0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 322 | SER | 0 | -0.010 | -0.030 | 22.128 | -0.522 | -0.522 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 323 | CYS | 0 | -0.041 | -0.012 | 19.209 | -1.005 | -1.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 324 | ARG | 1 | 0.774 | 0.878 | 18.204 | 14.239 | 14.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 325 | VAL | 0 | 0.046 | 0.028 | 18.241 | -0.712 | -0.712 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 326 | VAL | 0 | 0.004 | 0.007 | 14.069 | -0.895 | -0.895 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 327 | ASP | -1 | -0.762 | -0.838 | 13.815 | -20.970 | -20.970 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 328 | LEU | 0 | -0.014 | -0.005 | 13.889 | -1.284 | -1.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 329 | ILE | 0 | 0.021 | 0.008 | 11.790 | -0.772 | -0.772 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 330 | THR | 0 | -0.038 | -0.033 | 8.823 | -2.454 | -2.454 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 331 | HIS | 0 | -0.025 | -0.020 | 9.352 | -4.101 | -4.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 332 | MET | 0 | -0.012 | -0.001 | 11.419 | -0.448 | -0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 333 | HIS | 0 | 0.041 | 0.032 | 5.509 | 4.680 | 4.680 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 334 | LYS | 1 | 0.899 | 0.952 | 7.290 | 23.868 | 23.868 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 335 | VAL | 0 | -0.014 | -0.005 | 8.247 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 336 | ASP | -1 | -0.812 | -0.910 | 11.063 | -20.365 | -20.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 337 | HIS | 1 | 0.710 | 0.863 | 6.545 | 31.859 | 31.859 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 338 | ALA | -1 | -0.915 | -0.931 | 6.968 | -32.006 | -32.006 | 0.000 | 0.000 | 0.000 | 0.000 |