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: Y13M2
Calculation Name: 6PK3-B-Xray547
Preferred Name:
Target Type:
Ligand Name: pyridoxal-5'-phosphate | formic acid | chloride ion
Ligand 3-letter code: PLP | FMT | CL
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 6PK3
Chain ID: B
UniProt ID: Q56YA5
Base Structure: X-ray
Registration Date: 2025-10-04
Reference: Sci Data 11, 1164 (2024).
DOI: https://doi.org/10.1038/s41597-024-03999-2
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptAll |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Homology Modeling |
| Water | No |
| Procedure | Manual calculation |
| 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 | 400 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -6831729.654022 |
|---|---|
| FMO2-HF: Nuclear repulsion | 6678295.673563 |
| FMO2-HF: Total energy | -153433.980459 |
| FMO2-MP2: Total energy | -153885.59963 |
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:ASP)
Summations of interaction energy for
fragment #1(A:2:ASP)
| 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. |
| -16.937 | -11.618 | 3.883 | -3.58 | -5.621 | 0.038 |
Interaction energy analysis for fragmet #1(A:2:ASP)
| 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 | MET | 0 | -0.031 | -0.009 | 3.851 | 2.347 | 4.481 | -0.022 | -0.924 | -1.188 | 0.001 |
| 4 | A | 5 | TYR | 0 | 0.005 | 0.024 | 2.408 | -11.549 | -8.535 | 3.895 | -2.478 | -4.430 | 0.036 |
| 5 | A | 6 | GLY | 0 | 0.065 | 0.038 | 4.134 | -5.754 | -5.583 | 0.010 | -0.178 | -0.003 | 0.001 |
| 6 | A | 7 | PRO | 0 | -0.014 | -0.006 | 6.940 | 0.873 | 0.873 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 8 | GLY | 0 | 0.023 | 0.013 | 9.252 | -1.094 | -1.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 9 | ARG | 1 | 0.931 | 0.953 | 8.664 | -0.954 | -0.954 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 10 | HIS | 0 | 0.025 | 0.041 | 8.382 | -1.018 | -1.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 11 | HIS | 0 | -0.043 | -0.015 | 10.309 | -1.039 | -1.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 12 | LEU | 0 | 0.001 | 0.000 | 12.850 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 13 | PHE | 0 | 0.067 | 0.027 | 14.996 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 14 | VAL | 0 | 0.036 | 0.027 | 16.399 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 15 | PRO | 0 | 0.025 | 0.009 | 18.995 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 16 | GLY | 0 | -0.006 | 0.015 | 19.432 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 17 | PRO | 0 | -0.042 | -0.037 | 14.703 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 18 | VAL | 0 | -0.006 | 0.007 | 16.882 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 19 | ASN | 0 | -0.037 | -0.025 | 15.250 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 20 | ILE | 0 | 0.017 | 0.017 | 13.775 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 21 | PRO | 0 | 0.018 | 0.013 | 16.535 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 22 | GLU | -1 | -0.825 | -0.898 | 15.922 | -0.373 | -0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 23 | PRO | 0 | -0.001 | -0.014 | 17.670 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 24 | VAL | 0 | 0.044 | 0.035 | 18.598 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 25 | ILE | 0 | -0.011 | -0.012 | 12.823 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 26 | ARG | 1 | 0.856 | 0.900 | 15.891 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 27 | ALA | 0 | -0.004 | 0.018 | 17.734 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 28 | MET | 0 | -0.011 | -0.004 | 15.237 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 29 | ASN | 0 | -0.047 | -0.004 | 13.698 | -0.638 | -0.638 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 30 | ARG | 1 | 0.790 | 0.898 | 15.973 | 1.604 | 1.604 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 31 | ASN | 0 | 0.054 | 0.027 | 17.592 | -0.387 | -0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 32 | ASN | 0 | 0.004 | 0.001 | 19.367 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 33 | GLU | -1 | -0.783 | -0.862 | 21.779 | -1.186 | -1.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 34 | ASP | -1 | -0.824 | -0.922 | 25.414 | -1.009 | -1.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 35 | TYR | 0 | 0.011 | -0.001 | 27.709 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 36 | ARG | 1 | 0.809 | 0.906 | 29.455 | 0.887 | 0.887 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 37 | SER | 0 | 0.000 | 0.010 | 30.645 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 38 | PRO | 0 | 0.032 | -0.018 | 32.990 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 39 | ALA | 0 | 0.030 | 0.026 | 30.159 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 40 | ILE | 0 | 0.049 | 0.037 | 26.772 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 41 | PRO | 0 | 0.015 | 0.021 | 30.501 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 42 | ALA | 0 | -0.037 | -0.008 | 33.611 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 43 | LEU | 0 | 0.031 | 0.017 | 26.416 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 44 | THR | 0 | 0.012 | -0.010 | 30.711 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 45 | LYS | 1 | 0.913 | 0.964 | 31.696 | 0.566 | 0.566 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 46 | THR | 0 | -0.049 | -0.022 | 31.954 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 47 | LEU | 0 | 0.004 | 0.010 | 27.580 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 48 | LEU | 0 | -0.014 | -0.002 | 31.542 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 49 | GLU | -1 | -0.794 | -0.905 | 34.231 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 50 | ASP | -1 | -0.795 | -0.858 | 32.642 | -0.395 | -0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 51 | VAL | 0 | 0.007 | -0.009 | 30.062 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 52 | LYS | 1 | 0.828 | 0.911 | 32.775 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 53 | LYS | 1 | 0.866 | 0.921 | 35.213 | 0.374 | 0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 54 | ILE | 0 | -0.007 | 0.001 | 29.697 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 55 | PHE | 0 | -0.058 | -0.024 | 31.782 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 56 | LYS | 1 | 0.813 | 0.882 | 35.672 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 57 | THR | 0 | -0.076 | -0.058 | 37.874 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 58 | THR | 0 | -0.086 | -0.052 | 40.353 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 59 | SER | 0 | -0.036 | -0.038 | 42.963 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 60 | GLY | 0 | -0.007 | 0.004 | 40.092 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 61 | THR | 0 | -0.039 | -0.026 | 38.203 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 62 | PRO | 0 | 0.015 | 0.005 | 33.385 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 63 | PHE | 0 | 0.015 | 0.010 | 32.956 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 64 | LEU | 0 | 0.000 | -0.001 | 27.975 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 65 | PHE | 0 | 0.065 | 0.037 | 28.035 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 66 | PRO | 0 | 0.018 | 0.008 | 23.649 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 67 | THR | 0 | -0.004 | -0.002 | 23.418 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 68 | THR | 0 | 0.003 | -0.002 | 20.922 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 69 | GLY | 0 | 0.061 | 0.015 | 23.525 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 70 | THR | 0 | 0.014 | 0.014 | 25.706 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 71 | GLY | 0 | 0.047 | 0.028 | 26.636 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 72 | ALA | 0 | -0.002 | -0.005 | 28.034 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 73 | TRP | 0 | -0.054 | -0.044 | 29.184 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 74 | GLU | -1 | -0.845 | -0.913 | 31.217 | -0.600 | -0.600 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 75 | SER | 0 | -0.020 | 0.011 | 32.221 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 76 | ALA | 0 | 0.010 | 0.010 | 33.983 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 77 | LEU | 0 | -0.023 | 0.008 | 35.468 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 78 | THR | 0 | -0.019 | -0.035 | 35.767 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 79 | ASN | 0 | -0.041 | -0.041 | 36.264 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 80 | THR | 0 | -0.010 | -0.019 | 39.811 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 81 | LEU | 0 | 0.023 | 0.030 | 41.250 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 82 | SER | 0 | 0.010 | 0.023 | 43.376 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 83 | PRO | 0 | 0.018 | 0.001 | 43.113 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 84 | GLY | 0 | 0.000 | 0.003 | 44.963 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 85 | ASP | -1 | -0.859 | -0.934 | 45.274 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 86 | ARG | 1 | 0.811 | 0.901 | 45.481 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 87 | ILE | 0 | 0.011 | 0.007 | 40.744 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 88 | VAL | 0 | 0.009 | 0.016 | 44.423 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 89 | SER | 0 | -0.038 | -0.032 | 38.910 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 90 | PHE | 0 | 0.022 | -0.003 | 39.410 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 91 | LEU | 0 | -0.034 | -0.012 | 36.554 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 92 | ILE | 0 | 0.062 | 0.014 | 35.117 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 93 | GLY | 0 | 0.016 | -0.019 | 32.668 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 94 | GLN | 0 | 0.055 | 0.026 | 27.840 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 95 | PHE | 0 | -0.048 | -0.038 | 24.138 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 96 | SER | 0 | 0.035 | -0.001 | 29.973 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 97 | LEU | 0 | -0.028 | -0.001 | 32.241 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 98 | LEU | 0 | -0.023 | -0.020 | 27.269 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 99 | TRP | 0 | 0.027 | 0.023 | 31.456 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 100 | ILE | 0 | 0.021 | 0.006 | 33.262 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 101 | ASP | -1 | -0.868 | -0.917 | 32.582 | -0.380 | -0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 102 | GLN | 0 | -0.040 | -0.037 | 30.767 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 103 | GLN | 0 | -0.008 | -0.021 | 34.199 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 104 | LYS | 1 | 0.961 | 0.983 | 37.648 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 105 | ARG | 1 | 0.826 | 0.890 | 30.326 | 0.462 | 0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 106 | LEU | 0 | -0.040 | -0.004 | 34.735 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 107 | ASN | 0 | -0.031 | -0.008 | 38.411 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 108 | PHE | 0 | 0.027 | 0.016 | 38.483 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 109 | ASN | 0 | -0.030 | -0.015 | 42.807 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 110 | VAL | 0 | -0.008 | -0.015 | 40.119 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 111 | ASP | -1 | -0.793 | -0.865 | 43.507 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 112 | VAL | 0 | -0.035 | -0.030 | 41.261 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 113 | VAL | 0 | -0.024 | -0.002 | 43.089 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 114 | GLU | -1 | -0.969 | -0.985 | 40.367 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 115 | SER | 0 | -0.045 | -0.034 | 40.494 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 116 | ASP | -1 | -0.877 | -0.921 | 39.851 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 117 | TRP | 0 | -0.056 | -0.036 | 31.001 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 118 | GLY | 0 | 0.059 | 0.020 | 35.649 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 119 | GLN | 0 | -0.095 | -0.050 | 36.510 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 120 | GLY | 0 | 0.064 | 0.028 | 38.399 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 121 | ALA | 0 | -0.010 | -0.005 | 39.977 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 122 | ASN | 0 | 0.046 | 0.016 | 41.621 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 123 | LEU | 0 | 0.038 | -0.001 | 43.899 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 124 | GLN | 0 | 0.025 | 0.024 | 47.126 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 125 | VAL | 0 | 0.009 | 0.010 | 47.766 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 126 | LEU | 0 | 0.000 | 0.007 | 45.934 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 127 | ALA | 0 | 0.012 | 0.005 | 48.832 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 128 | SER | 0 | 0.005 | 0.010 | 52.162 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 129 | LYS | 1 | 0.888 | 0.923 | 48.022 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 130 | LEU | 0 | -0.028 | -0.013 | 49.601 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 131 | SER | 0 | -0.080 | -0.042 | 53.049 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 132 | GLN | 0 | -0.001 | -0.010 | 55.587 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 133 | ASP | -1 | -0.749 | -0.821 | 52.921 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 134 | GLU | -1 | -0.894 | -0.939 | 55.768 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 135 | ASN | 0 | -0.066 | -0.038 | 58.260 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 136 | HIS | 0 | -0.076 | -0.043 | 53.909 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 137 | THR | 0 | -0.027 | -0.035 | 53.039 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 138 | ILE | 0 | -0.069 | -0.036 | 47.410 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 139 | LYS | 1 | 0.899 | 0.956 | 46.620 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 140 | ALA | 0 | -0.005 | 0.000 | 42.467 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 141 | ILE | 0 | 0.006 | 0.011 | 42.731 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 142 | CYS | 0 | -0.022 | 0.014 | 38.120 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 143 | ILE | 0 | 0.023 | 0.019 | 38.350 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 144 | VAL | 0 | 0.011 | 0.009 | 32.016 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 145 | HIS | 0 | 0.031 | 0.045 | 33.848 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 146 | ASN | 0 | 0.042 | 0.014 | 29.212 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 147 | GLU | -1 | -0.712 | -0.820 | 30.398 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 148 | THR | 0 | -0.028 | -0.034 | 24.742 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 149 | ALA | 0 | -0.066 | -0.027 | 26.726 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 150 | THR | 0 | 0.007 | -0.008 | 28.526 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 151 | GLY | 0 | 0.037 | 0.032 | 30.363 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 152 | VAL | 0 | -0.013 | 0.016 | 31.192 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 153 | THR | 0 | -0.039 | -0.027 | 33.462 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 154 | ASN | 0 | -0.012 | -0.016 | 35.460 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 155 | ASP | -1 | -0.791 | -0.876 | 38.558 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 156 | ILE | 0 | 0.006 | -0.010 | 37.912 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 157 | SER | 0 | -0.007 | -0.013 | 41.612 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 158 | ALA | 0 | 0.033 | 0.026 | 44.774 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 159 | VAL | 0 | -0.027 | -0.019 | 42.736 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 160 | ARG | 1 | 0.799 | 0.887 | 45.584 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 161 | THR | 0 | 0.003 | -0.012 | 47.288 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 162 | LEU | 0 | -0.030 | -0.020 | 48.273 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 163 | LEU | 0 | -0.013 | -0.007 | 46.396 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 164 | ASP | -1 | -0.801 | -0.889 | 50.734 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 165 | HIS | 0 | -0.088 | -0.036 | 53.146 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 166 | TYR | 0 | -0.012 | -0.020 | 53.591 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 167 | LYS | 1 | 0.834 | 0.925 | 55.262 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 168 | HIS | 0 | -0.013 | -0.006 | 51.176 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 169 | PRO | 0 | 0.020 | 0.008 | 51.611 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 170 | ALA | 0 | -0.009 | 0.003 | 47.308 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 171 | LEU | 0 | -0.046 | -0.025 | 43.433 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 172 | LEU | 0 | -0.004 | 0.006 | 41.793 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 173 | LEU | 0 | -0.005 | -0.007 | 38.356 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 174 | VAL | 0 | 0.015 | -0.009 | 35.702 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 175 | ASP | -1 | -0.811 | -0.880 | 30.507 | -0.375 | -0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 176 | GLY | 0 | 0.111 | 0.030 | 31.926 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 177 | VAL | 0 | -0.056 | -0.019 | 25.762 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 178 | SER | 0 | -0.049 | -0.022 | 26.428 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 179 | SER | 0 | 0.009 | -0.006 | 27.703 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 180 | ILE | 0 | 0.062 | 0.040 | 29.928 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 181 | CYS | 0 | -0.057 | -0.026 | 27.749 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 182 | ALA | 0 | 0.008 | -0.001 | 27.691 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 183 | LEU | 0 | -0.037 | -0.016 | 29.740 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 184 | ASP | -1 | -0.774 | -0.864 | 33.214 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 185 | PHE | 0 | -0.006 | -0.031 | 34.739 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 186 | ARG | 1 | 0.788 | 0.871 | 36.888 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 187 | MET | 0 | 0.004 | 0.011 | 38.457 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 188 | ASP | -1 | -0.698 | -0.804 | 40.412 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 189 | GLU | -1 | -0.846 | -0.908 | 43.720 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 190 | TRP | 0 | 0.020 | 0.002 | 38.313 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 191 | GLY | 0 | 0.043 | 0.040 | 44.653 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 192 | VAL | 0 | -0.031 | -0.015 | 38.622 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 193 | ASP | -1 | -0.752 | -0.859 | 41.823 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 194 | VAL | 0 | -0.021 | -0.022 | 35.925 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 195 | ALA | 0 | 0.015 | 0.038 | 35.364 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 196 | LEU | 0 | -0.026 | -0.014 | 30.209 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 197 | THR | 0 | 0.021 | -0.009 | 27.646 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 198 | GLY | 0 | 0.044 | 0.013 | 24.422 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 199 | SER | 0 | -0.012 | -0.028 | 19.952 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 200 | GLN | 0 | -0.015 | 0.001 | 17.985 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 201 | LYS | 1 | 0.909 | 0.931 | 19.791 | 0.468 | 0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 202 | ALA | 0 | 0.037 | 0.019 | 21.970 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 203 | LEU | 0 | 0.039 | 0.016 | 23.808 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 204 | SER | 0 | -0.069 | -0.027 | 19.945 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 205 | LEU | 0 | 0.020 | 0.013 | 18.450 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 206 | PRO | 0 | 0.028 | 0.008 | 14.442 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 207 | THR | 0 | -0.036 | -0.006 | 16.006 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 208 | GLY | 0 | 0.012 | 0.000 | 17.351 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 209 | LEU | 0 | -0.028 | 0.001 | 20.045 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 210 | GLY | 0 | -0.001 | 0.007 | 23.564 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 211 | ILE | 0 | -0.041 | -0.019 | 26.241 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 212 | VAL | 0 | 0.037 | 0.015 | 28.927 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 213 | CYS | 0 | -0.039 | -0.009 | 32.511 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 214 | ALA | 0 | 0.037 | 0.033 | 35.753 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 215 | SER | 0 | 0.033 | -0.007 | 39.203 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 216 | PRO | 0 | 0.031 | -0.003 | 42.769 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 217 | LYS | 1 | 0.812 | 0.917 | 45.777 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 218 | ALA | 0 | 0.025 | 0.009 | 41.576 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 219 | LEU | 0 | -0.013 | -0.015 | 40.768 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 220 | GLU | -1 | -0.852 | -0.888 | 44.054 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 221 | ALA | 0 | 0.010 | 0.004 | 45.046 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 222 | THR | 0 | -0.025 | -0.031 | 41.901 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 223 | LYS | 1 | 0.774 | 0.879 | 44.618 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 224 | THR | 0 | -0.028 | -0.019 | 47.888 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 225 | SER | 0 | -0.066 | -0.013 | 42.921 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 226 | LYS | 1 | 0.939 | 0.946 | 44.935 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 227 | SER | 0 | -0.020 | -0.019 | 40.306 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 228 | LEU | 0 | -0.041 | -0.020 | 39.650 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 229 | LYS | 1 | 0.876 | 0.945 | 36.202 | 0.414 | 0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 230 | VAL | 0 | 0.041 | 0.014 | 35.160 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 231 | PHE | 0 | -0.021 | 0.003 | 26.370 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 232 | PHE | 0 | 0.028 | 0.022 | 28.452 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 233 | ASP | -1 | -0.783 | -0.867 | 33.185 | -0.464 | -0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 234 | TRP | 0 | 0.021 | -0.002 | 35.291 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 235 | ASN | 0 | -0.036 | -0.030 | 37.769 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 236 | ASP | -1 | -0.870 | -0.931 | 36.599 | -0.586 | -0.586 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 237 | TYR | 0 | -0.004 | -0.018 | 30.175 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 238 | LEU | 0 | 0.032 | 0.015 | 36.468 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 239 | LYS | 1 | 0.850 | 0.933 | 39.517 | 0.572 | 0.572 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 240 | PHE | 0 | 0.042 | 0.008 | 36.493 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 241 | TYR | 0 | -0.057 | -0.045 | 34.573 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 242 | LYS | 1 | 0.940 | 0.976 | 39.072 | 0.405 | 0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 243 | LEU | 0 | -0.046 | -0.017 | 40.541 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 244 | GLY | 0 | -0.005 | 0.017 | 39.862 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 245 | THR | 0 | 0.003 | -0.021 | 35.971 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 246 | TYR | 0 | -0.027 | -0.014 | 33.632 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 247 | TRP | 0 | 0.005 | -0.012 | 27.979 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 248 | PRO | 0 | 0.018 | 0.023 | 32.360 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 249 | TYR | 0 | -0.022 | -0.027 | 28.368 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 250 | THR | 0 | -0.016 | -0.016 | 25.137 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 251 | PRO | 0 | 0.011 | 0.025 | 25.465 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 252 | SER | 0 | 0.014 | -0.004 | 19.051 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 253 | ILE | 0 | 0.031 | 0.010 | 21.825 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 254 | GLN | 0 | 0.020 | -0.001 | 16.808 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 255 | LEU | 0 | 0.017 | 0.002 | 17.936 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 256 | LEU | 0 | -0.024 | 0.010 | 20.921 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 257 | TYR | 0 | -0.045 | -0.058 | 22.105 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 258 | GLY | 0 | -0.004 | -0.010 | 20.586 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 259 | LEU | 0 | 0.005 | -0.009 | 21.339 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 260 | ARG | 1 | 0.762 | 0.854 | 24.433 | 0.644 | 0.644 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 261 | ALA | 0 | 0.048 | 0.024 | 22.746 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 262 | ALA | 0 | -0.015 | -0.012 | 22.896 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 263 | LEU | 0 | -0.031 | -0.018 | 24.661 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 264 | ASP | -1 | -0.825 | -0.897 | 27.607 | -0.479 | -0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 265 | LEU | 0 | 0.008 | -0.005 | 23.286 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 266 | ILE | 0 | -0.052 | -0.023 | 26.417 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 267 | PHE | 0 | -0.073 | -0.050 | 29.215 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 268 | GLU | -1 | -0.962 | -0.964 | 29.291 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 269 | GLU | -1 | -0.799 | -0.858 | 28.049 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 270 | GLY | 0 | 0.058 | 0.034 | 31.299 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 271 | LEU | 0 | 0.010 | -0.006 | 32.090 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 272 | GLU | -1 | -0.808 | -0.907 | 33.476 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 273 | ASN | 0 | -0.038 | -0.016 | 33.483 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 274 | ILE | 0 | 0.013 | 0.023 | 28.289 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 275 | ILE | 0 | -0.013 | 0.014 | 30.526 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 276 | ALA | 0 | 0.006 | 0.000 | 32.892 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 277 | ARG | 1 | 0.736 | 0.826 | 25.075 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 278 | HIS | 0 | 0.009 | -0.004 | 26.576 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 279 | ALA | 0 | -0.025 | -0.008 | 29.751 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 280 | ARG | 1 | 0.839 | 0.921 | 30.484 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 281 | LEU | 0 | 0.013 | -0.002 | 25.556 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 282 | GLY | 0 | 0.046 | 0.029 | 28.871 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 283 | LYS | 1 | 0.902 | 0.959 | 30.503 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 284 | ALA | 0 | 0.022 | 0.003 | 29.693 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 285 | THR | 0 | -0.019 | -0.027 | 27.034 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 286 | ARG | 1 | 0.860 | 0.925 | 29.279 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 287 | LEU | 0 | 0.016 | 0.014 | 32.618 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 288 | ALA | 0 | -0.016 | 0.007 | 29.342 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 289 | VAL | 0 | -0.022 | -0.019 | 29.693 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 290 | GLU | -1 | -0.927 | -0.961 | 31.834 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 291 | ALA | 0 | -0.014 | -0.007 | 33.614 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 292 | TRP | 0 | -0.101 | -0.061 | 26.323 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 293 | GLY | 0 | 0.036 | 0.030 | 33.364 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 294 | LEU | 0 | -0.079 | -0.020 | 30.153 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 295 | LYS | 1 | 0.979 | 0.983 | 33.907 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 296 | ASN | 0 | 0.047 | 0.015 | 32.926 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 297 | CYS | 0 | -0.061 | -0.028 | 32.472 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 298 | THR | 0 | -0.039 | -0.023 | 34.383 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 299 | GLN | 0 | 0.018 | 0.005 | 36.287 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 300 | LYS | 1 | 0.858 | 0.921 | 39.834 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 301 | GLU | -1 | -0.895 | -0.955 | 39.826 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 302 | GLU | -1 | -0.878 | -0.927 | 40.026 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 303 | TRP | 0 | 0.024 | 0.021 | 38.094 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 304 | ILE | 0 | -0.034 | -0.002 | 35.421 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 305 | SER | 0 | 0.024 | 0.023 | 30.504 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 306 | ASN | 0 | 0.017 | -0.008 | 31.020 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 307 | THR | 0 | -0.021 | -0.016 | 26.773 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 308 | VAL | 0 | -0.040 | -0.033 | 25.140 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 309 | THR | 0 | 0.038 | 0.029 | 27.086 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 310 | ALA | 0 | -0.035 | -0.020 | 27.249 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 311 | VAL | 0 | 0.008 | 0.004 | 27.578 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 312 | MET | 0 | -0.023 | -0.018 | 29.354 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 313 | VAL | 0 | -0.016 | 0.005 | 28.473 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 314 | PRO | 0 | 0.004 | 0.003 | 31.819 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 315 | PRO | 0 | -0.009 | -0.026 | 33.428 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 316 | HIS | 0 | -0.038 | -0.015 | 33.321 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 317 | ILE | 0 | 0.005 | 0.009 | 28.336 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 318 | ASP | -1 | -0.727 | -0.839 | 26.010 | 0.580 | 0.580 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 319 | GLY | 0 | 0.023 | 0.000 | 26.293 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 320 | SER | 0 | -0.063 | -0.078 | 23.280 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 321 | GLU | -1 | -0.979 | -0.984 | 21.810 | 1.117 | 1.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 322 | ILE | 0 | 0.019 | 0.016 | 21.551 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 323 | VAL | 0 | -0.003 | -0.002 | 18.067 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 324 | ARG | 1 | 0.872 | 0.935 | 17.537 | -0.759 | -0.759 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 325 | ARG | 1 | 0.877 | 0.929 | 16.885 | -1.397 | -1.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 326 | ALA | 0 | 0.023 | 0.004 | 17.086 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 327 | TRP | 0 | -0.015 | -0.002 | 8.574 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 328 | GLN | 0 | -0.049 | -0.035 | 12.479 | 0.584 | 0.584 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 329 | ARG | 1 | 0.809 | 0.916 | 14.191 | -1.797 | -1.797 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 330 | TYR | 0 | -0.017 | -0.034 | 15.151 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 331 | ASN | 0 | 0.003 | 0.017 | 8.231 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 332 | LEU | 0 | -0.003 | 0.002 | 11.851 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 333 | SER | 0 | -0.014 | -0.028 | 12.600 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 334 | LEU | 0 | 0.006 | 0.004 | 15.176 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 335 | GLY | 0 | 0.003 | -0.008 | 18.851 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 336 | LEU | 0 | 0.047 | 0.022 | 20.147 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 337 | GLY | 0 | 0.069 | 0.045 | 22.814 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 338 | LEU | 0 | -0.037 | -0.029 | 23.746 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 339 | ASN | 0 | 0.009 | -0.016 | 27.507 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 340 | LYS | 1 | 1.001 | 1.012 | 30.476 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 341 | VAL | 0 | 0.005 | 0.001 | 29.509 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 342 | ALA | 0 | -0.011 | 0.004 | 28.002 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 343 | GLY | 0 | 0.033 | 0.022 | 27.512 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 344 | LYS | 1 | 0.928 | 0.966 | 28.772 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 345 | VAL | 0 | 0.006 | 0.010 | 27.629 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 346 | PHE | 0 | -0.010 | 0.012 | 23.543 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 347 | ARG | 1 | 0.785 | 0.872 | 22.754 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 348 | ILE | 0 | 0.037 | 0.028 | 22.611 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 349 | GLY | 0 | -0.014 | -0.013 | 22.042 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 350 | HIS | 0 | -0.040 | -0.015 | 22.193 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 351 | LEU | 0 | 0.004 | -0.009 | 22.253 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 352 | GLY | 0 | 0.044 | 0.035 | 21.883 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 353 | ASN | 0 | -0.046 | -0.015 | 19.943 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 354 | VAL | 0 | -0.044 | -0.018 | 20.047 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 355 | ASN | 0 | 0.051 | 0.019 | 21.906 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 356 | GLU | -1 | -0.695 | -0.858 | 23.708 | 0.459 | 0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 357 | LEU | 0 | 0.006 | 0.009 | 23.520 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 358 | GLN | 0 | -0.011 | 0.000 | 17.691 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 359 | LEU | 0 | -0.007 | 0.013 | 20.764 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 360 | LEU | 0 | 0.006 | 0.000 | 23.235 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 361 | GLY | 0 | 0.015 | 0.014 | 20.634 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 362 | CYS | 0 | -0.062 | -0.021 | 19.842 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 363 | LEU | 0 | -0.006 | -0.008 | 20.755 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 364 | ALA | 0 | 0.054 | 0.021 | 22.839 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 365 | GLY | 0 | 0.001 | 0.002 | 20.104 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 366 | VAL | 0 | -0.003 | -0.014 | 20.999 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 367 | GLU | -1 | -0.752 | -0.859 | 23.337 | 0.847 | 0.847 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 368 | MET | 0 | -0.038 | -0.022 | 20.557 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 369 | ILE | 0 | -0.028 | 0.004 | 19.099 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 370 | LEU | 0 | 0.008 | 0.003 | 23.081 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 371 | LYS | 1 | 0.962 | 0.984 | 26.796 | -1.058 | -1.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 372 | ASP | -1 | -0.788 | -0.864 | 22.029 | 1.706 | 1.706 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 373 | VAL | 0 | -0.056 | -0.024 | 24.415 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 374 | GLY | 0 | 0.022 | 0.021 | 27.002 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 375 | TYR | 0 | -0.031 | -0.036 | 29.810 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 376 | PRO | 0 | -0.042 | -0.012 | 31.292 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 377 | VAL | 0 | -0.008 | -0.005 | 28.816 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 378 | VAL | 0 | 0.013 | 0.011 | 32.320 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 379 | MET | 0 | -0.027 | -0.013 | 26.463 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 380 | GLY | 0 | 0.039 | 0.017 | 29.497 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 381 | SER | 0 | -0.033 | -0.025 | 30.711 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 382 | GLY | 0 | 0.053 | 0.023 | 30.599 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 383 | VAL | 0 | 0.000 | -0.003 | 26.673 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 384 | ALA | 0 | 0.025 | 0.029 | 29.445 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 385 | ALA | 0 | 0.012 | 0.023 | 33.039 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 386 | ALA | 0 | 0.011 | 0.003 | 29.783 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 387 | SER | 0 | -0.040 | -0.045 | 30.437 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 388 | THR | 0 | -0.044 | -0.032 | 32.151 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 389 | TYR | 0 | 0.003 | 0.009 | 33.478 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 390 | LEU | 0 | -0.010 | -0.013 | 29.219 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 391 | GLN | 0 | -0.018 | -0.010 | 33.396 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 392 | HIS | 0 | -0.014 | 0.000 | 35.092 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 393 | HIS | 0 | -0.080 | -0.053 | 35.513 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 394 | ILE | 0 | -0.031 | -0.012 | 30.410 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 395 | PRO | 0 | -0.028 | 0.003 | 32.628 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 396 | LEU | 0 | 0.034 | 0.014 | 33.425 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 397 | ILE | 0 | -0.021 | -0.015 | 28.617 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 398 | PRO | 0 | 0.085 | 0.028 | 32.827 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 399 | SER | 0 | -0.024 | -0.011 | 30.548 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 400 | ARG | 1 | 0.841 | 0.905 | 26.032 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 401 | ILE | -1 | -0.893 | -0.912 | 34.181 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |