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: VNJM1
Calculation Name: 5F1A-A-Xray547
Preferred Name: Cyclooxygenase-2
Target Type: SINGLE PROTEIN
Ligand Name: protoporphyrin ix containing co | octyl beta-d-glucopyranoside | 2-acetamido-2-deoxy-beta-d-glucopyranose | alpha-d-mannopyranose | 2-hydroxybenzoic acid | acrylic acid | 1,2-ethanediol
Ligand 3-letter code: COH | BOG | NAG | MAN | SAL | AKR | EDO
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 5F1A
Chain ID: A
ChEMBL ID: CHEMBL230
UniProt ID: P35354
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 | 548 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -12580806.895866 |
|---|---|
| FMO2-HF: Nuclear repulsion | 12356371.683384 |
| FMO2-HF: Total energy | -224435.212482 |
| FMO2-MP2: Total energy | -225085.339656 |
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:33:LYS)
Summations of interaction energy for
fragment #1(A:33:LYS)
| 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. |
| -209.349 | -199.607 | 22.616 | -17.579 | -14.779 | -0.216 |
Interaction energy analysis for fragmet #1(A:33:LYS)
| 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 | 35 | PRO | 0 | 0.102 | 0.060 | 3.833 | 2.931 | 4.217 | -0.006 | -0.507 | -0.774 | 0.000 |
| 5 | A | 37 | CYS | 0 | -0.075 | -0.017 | 1.825 | -44.432 | -44.985 | 10.179 | -5.839 | -3.786 | -0.076 |
| 19 | A | 52 | PHE | 0 | -0.042 | -0.055 | 2.569 | -18.211 | -14.960 | 1.908 | -2.462 | -2.697 | -0.041 |
| 20 | A | 53 | ASP | -1 | -0.940 | -0.951 | 4.659 | -68.127 | -67.995 | -0.001 | -0.010 | -0.120 | 0.000 |
| 124 | A | 158 | ASP | -1 | -0.840 | -0.924 | 1.962 | -176.495 | -171.257 | 10.532 | -8.704 | -7.067 | -0.099 |
| 125 | A | 160 | PRO | 0 | -0.012 | -0.004 | 3.315 | 3.815 | 4.175 | 0.005 | -0.055 | -0.310 | 0.000 |
| 126 | A | 161 | THR | 0 | 0.021 | 0.004 | 5.103 | 4.316 | 4.344 | -0.001 | -0.002 | -0.025 | 0.000 |
| 4 | A | 36 | CYS | 0 | 0.023 | -0.011 | 6.539 | 7.448 | 7.448 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 38 | SER | 0 | -0.001 | -0.005 | 7.534 | 2.279 | 2.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 39 | HIS | 0 | -0.035 | -0.012 | 10.397 | 3.016 | 3.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 40 | PRO | 0 | 0.024 | 0.022 | 11.862 | 3.080 | 3.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 41 | CYS | 0 | -0.083 | 0.000 | 14.660 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 42 | GLN | 0 | 0.025 | 0.004 | 17.415 | 1.537 | 1.537 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 43 | ASN | 0 | -0.047 | -0.039 | 20.401 | 0.528 | 0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 44 | ARG | 1 | 0.840 | 0.892 | 21.252 | 24.050 | 24.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 45 | GLY | 0 | 0.033 | 0.027 | 20.543 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 46 | VAL | 0 | -0.075 | -0.040 | 16.659 | -0.996 | -0.996 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 48 | MET | 0 | -0.021 | -0.007 | 12.323 | 0.395 | 0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 49 | SER | 0 | 0.030 | 0.014 | 7.609 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 50 | VAL | 0 | -0.042 | -0.029 | 9.558 | 2.964 | 2.964 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 51 | GLY | 0 | 0.041 | 0.025 | 7.662 | 0.928 | 0.928 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 54 | GLN | 0 | 0.073 | 0.042 | 7.268 | 1.108 | 1.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 55 | TYR | 0 | -0.037 | -0.042 | 9.495 | -4.379 | -4.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 56 | LYS | 1 | 0.961 | 0.974 | 11.313 | 34.163 | 34.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 58 | ASP | -1 | -0.886 | -0.919 | 17.165 | -26.223 | -26.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 59 | CYS | 0 | -0.010 | 0.017 | 19.105 | -0.436 | -0.436 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 60 | THR | 0 | -0.018 | -0.029 | 23.047 | 1.758 | 1.758 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 61 | ARG | 1 | 0.901 | 0.939 | 25.693 | 21.934 | 21.934 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 62 | THR | 0 | 0.005 | -0.001 | 23.527 | 0.502 | 0.502 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 63 | GLY | 0 | 0.001 | 0.029 | 26.946 | 0.366 | 0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 64 | PHE | 0 | 0.005 | -0.016 | 25.522 | 0.673 | 0.673 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 65 | TYR | 0 | 0.036 | 0.012 | 25.088 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 66 | GLY | 0 | 0.029 | 0.009 | 23.651 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 67 | GLU | -1 | -0.938 | -0.975 | 17.659 | -33.035 | -33.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 68 | ASN | 0 | 0.102 | 0.051 | 16.668 | -3.058 | -3.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 70 | SER | 0 | 0.052 | 0.028 | 21.929 | 0.676 | 0.676 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 71 | THR | 0 | -0.012 | 0.002 | 23.752 | 1.032 | 1.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 72 | PRO | 0 | -0.015 | 0.007 | 27.098 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 73 | GLU | -1 | -0.887 | -0.952 | 29.960 | -19.433 | -19.433 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 74 | PHE | 0 | 0.022 | -0.005 | 32.411 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 75 | LEU | 0 | 0.054 | 0.019 | 36.063 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 76 | THR | 0 | -0.013 | -0.018 | 30.442 | 0.478 | 0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 77 | ARG | 1 | 0.910 | 0.963 | 31.446 | 19.120 | 19.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 78 | ILE | 0 | 0.001 | 0.011 | 35.276 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 79 | LYS | 1 | 0.941 | 0.966 | 33.525 | 17.986 | 17.986 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 80 | LEU | 0 | -0.033 | -0.026 | 30.675 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 81 | PHE | 0 | -0.008 | 0.001 | 34.912 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 82 | LEU | 0 | 0.010 | 0.013 | 37.921 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 83 | LYS | 1 | 0.891 | 0.965 | 34.600 | 17.309 | 17.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 84 | PRO | 0 | 0.005 | 0.015 | 37.314 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 85 | THR | 0 | 0.052 | 0.021 | 35.107 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 86 | PRO | 0 | 0.061 | 0.024 | 32.660 | 0.536 | 0.536 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 87 | ASN | 0 | 0.066 | 0.030 | 34.500 | 0.439 | 0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 88 | THR | 0 | -0.011 | 0.002 | 37.926 | 0.515 | 0.515 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 89 | VAL | 0 | -0.014 | -0.013 | 39.030 | 0.419 | 0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 90 | HIS | 0 | -0.003 | 0.004 | 39.051 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 91 | TYR | 0 | 0.042 | 0.019 | 41.056 | 0.344 | 0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 92 | ILE | 0 | 0.009 | -0.015 | 43.744 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 93 | LEU | 0 | -0.015 | -0.004 | 41.980 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 94 | THR | 0 | 0.017 | 0.014 | 44.367 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 95 | HIS | 0 | -0.026 | 0.009 | 46.409 | 0.417 | 0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 96 | PHE | 0 | 0.004 | -0.017 | 48.243 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 97 | LYS | 1 | 0.988 | 1.007 | 52.367 | 11.502 | 11.502 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 98 | GLY | 0 | 0.016 | 0.005 | 53.588 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 99 | PHE | 0 | 0.021 | 0.012 | 50.426 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 100 | TRP | 0 | 0.026 | 0.000 | 47.324 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 101 | ASN | 0 | -0.035 | -0.021 | 52.996 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 102 | VAL | 0 | 0.026 | 0.029 | 56.210 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 103 | VAL | 0 | 0.000 | 0.000 | 50.944 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 104 | ASN | 0 | -0.050 | -0.043 | 51.778 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 105 | ASN | 0 | -0.045 | -0.031 | 54.235 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 105 | ILE | 0 | 0.015 | 0.024 | 56.008 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 106 | PRO | 0 | 0.031 | -0.002 | 54.871 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 107 | PHE | 0 | 0.013 | 0.023 | 53.211 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 108 | LEU | 0 | 0.045 | 0.016 | 51.776 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 109 | ARG | 1 | 0.848 | 0.910 | 50.148 | 11.851 | 11.851 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 110 | ASN | 0 | 0.058 | 0.025 | 49.018 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 111 | ALA | 0 | 0.020 | 0.010 | 47.793 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 112 | ILE | 0 | -0.003 | -0.003 | 45.458 | -0.380 | -0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 113 | MET | 0 | 0.013 | 0.042 | 42.845 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 114 | SER | 0 | 0.006 | -0.003 | 43.237 | -0.476 | -0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 115 | TYR | 0 | -0.009 | 0.004 | 39.020 | -0.587 | -0.587 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 116 | VAL | 0 | -0.006 | 0.016 | 39.720 | -0.531 | -0.531 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 117 | LEU | 0 | 0.043 | 0.020 | 38.488 | -0.521 | -0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 118 | THR | 0 | -0.027 | -0.018 | 37.662 | -0.476 | -0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 119 | SER | 0 | -0.099 | -0.067 | 35.937 | -0.597 | -0.597 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 120 | ARG | 1 | 0.855 | 0.917 | 33.472 | 16.837 | 16.837 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 121 | SER | 0 | 0.009 | -0.019 | 32.663 | -0.633 | -0.633 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 122 | HIS | 0 | 0.010 | 0.015 | 30.964 | -0.361 | -0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 123 | LEU | 0 | -0.003 | 0.008 | 28.380 | -0.723 | -0.723 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 124 | ILE | 0 | -0.005 | 0.005 | 27.203 | -1.027 | -1.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 125 | ASP | -1 | -0.849 | -0.896 | 23.565 | -24.748 | -24.748 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 126 | SER | 0 | 0.021 | -0.003 | 26.847 | 0.310 | 0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 127 | PRO | 0 | -0.009 | -0.014 | 28.623 | 0.567 | 0.567 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 128 | PRO | 0 | -0.013 | 0.018 | 25.743 | -0.464 | -0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 129 | THR | 0 | -0.019 | -0.018 | 21.425 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 130 | TYR | 0 | 0.043 | 0.028 | 17.339 | -0.729 | -0.729 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 131 | ASN | 0 | 0.060 | 0.031 | 18.595 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 132 | ALA | 0 | -0.005 | -0.020 | 17.082 | -1.249 | -1.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 133 | ASP | -1 | -0.787 | -0.851 | 15.281 | -34.743 | -34.743 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 134 | TYR | 0 | -0.039 | -0.012 | 14.728 | -2.029 | -2.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 135 | GLY | 0 | 0.021 | -0.005 | 12.718 | 1.565 | 1.565 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 136 | TYR | 0 | -0.006 | -0.010 | 12.950 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 137 | LYS | 1 | 0.923 | 0.960 | 15.813 | 31.075 | 31.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 138 | SER | 0 | 0.035 | 0.014 | 18.676 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 139 | TRP | 0 | 0.081 | 0.028 | 20.672 | 0.699 | 0.699 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 140 | GLU | -1 | -0.839 | -0.884 | 21.247 | -24.669 | -24.669 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 141 | ALA | 0 | -0.011 | -0.008 | 20.292 | 0.806 | 0.806 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 142 | PHE | 0 | -0.023 | 0.005 | 22.435 | 1.012 | 1.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 143 | SER | 0 | -0.050 | -0.037 | 25.620 | 1.053 | 1.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 144 | ASN | 0 | 0.006 | -0.004 | 25.239 | 1.787 | 1.787 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 145 | LEU | 0 | 0.027 | -0.002 | 26.676 | -0.528 | -0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 146 | SER | 0 | -0.004 | 0.015 | 26.933 | 0.558 | 0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 147 | TYR | 0 | -0.095 | -0.065 | 20.168 | 0.375 | 0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 148 | TYR | 0 | -0.054 | -0.033 | 23.849 | 1.168 | 1.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 149 | THR | 0 | -0.023 | -0.030 | 22.887 | -0.977 | -0.977 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 150 | ARG | 1 | 0.766 | 0.876 | 15.525 | 33.004 | 33.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 151 | ALA | 0 | -0.003 | -0.004 | 20.931 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 152 | LEU | 0 | -0.039 | -0.019 | 16.786 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 153 | PRO | 0 | -0.001 | 0.013 | 13.922 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 154 | PRO | 0 | 0.003 | 0.012 | 12.310 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 155 | VAL | 0 | -0.007 | 0.000 | 8.232 | -2.450 | -2.450 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 156 | PRO | 0 | -0.001 | -0.017 | 5.596 | -0.937 | -0.937 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 157 | ASP | -1 | -0.899 | -0.942 | 6.599 | -60.619 | -60.619 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 162 | PRO | 0 | 0.010 | -0.004 | 8.066 | -3.315 | -3.315 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 163 | LEU | 0 | 0.011 | 0.019 | 10.362 | 0.811 | 0.811 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 164 | GLY | 0 | 0.031 | 0.018 | 8.196 | 1.766 | 1.766 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 165 | VAL | 0 | -0.010 | -0.011 | 7.222 | -6.277 | -6.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 166 | LYS | 1 | 0.821 | 0.904 | 9.222 | 35.142 | 35.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 167 | GLY | 0 | 0.050 | 0.028 | 12.478 | -1.026 | -1.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 168 | LYS | 1 | 0.855 | 0.929 | 13.125 | 25.594 | 25.594 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 169 | LYS | 1 | 0.880 | 0.914 | 6.965 | 60.131 | 60.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 170 | GLN | 0 | -0.012 | 0.001 | 11.277 | -2.696 | -2.696 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 171 | LEU | 0 | -0.007 | -0.002 | 14.025 | 0.936 | 0.936 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 172 | PRO | 0 | 0.044 | 0.031 | 16.526 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 173 | ASP | -1 | -0.747 | -0.890 | 20.294 | -23.950 | -23.950 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 174 | SER | 0 | -0.027 | -0.024 | 22.467 | 0.736 | 0.736 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 175 | ASN | 0 | -0.039 | -0.038 | 23.928 | 0.951 | 0.951 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 176 | GLU | -1 | -0.907 | -0.950 | 25.590 | -21.625 | -21.625 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 177 | ILE | 0 | -0.014 | -0.003 | 21.790 | 0.664 | 0.664 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 178 | VAL | 0 | -0.032 | -0.019 | 26.455 | 0.761 | 0.761 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 179 | GLU | -1 | -0.848 | -0.918 | 29.322 | -17.765 | -17.765 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 180 | LYS | 1 | 0.822 | 0.912 | 28.363 | 20.518 | 20.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 181 | LEU | 0 | -0.008 | 0.000 | 26.719 | 0.525 | 0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 182 | LEU | 0 | -0.011 | 0.003 | 27.755 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 183 | LEU | 0 | -0.035 | -0.011 | 32.029 | 0.514 | 0.514 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 184 | ARG | 1 | 0.732 | 0.868 | 34.991 | 15.011 | 15.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 185 | ARG | 1 | 0.822 | 0.904 | 34.462 | 16.814 | 16.814 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 186 | LYS | 1 | 0.959 | 0.964 | 40.866 | 13.185 | 13.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 187 | PHE | 0 | 0.013 | 0.011 | 42.222 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 188 | ILE | 0 | -0.011 | 0.007 | 39.262 | 0.347 | 0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 189 | PRO | 0 | 0.035 | 0.017 | 42.421 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 190 | ASP | -1 | -0.725 | -0.869 | 42.528 | -14.449 | -14.449 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 191 | PRO | 0 | -0.054 | -0.024 | 42.843 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 192 | GLN | 0 | -0.029 | -0.003 | 41.883 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 193 | GLY | 0 | 0.052 | 0.026 | 45.373 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 194 | SER | 0 | -0.032 | -0.029 | 43.430 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 195 | ASN | 0 | 0.005 | 0.007 | 45.534 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 196 | MET | 0 | -0.039 | -0.013 | 43.649 | -0.397 | -0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 197 | MET | 0 | 0.003 | 0.029 | 46.134 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 198 | PHE | 0 | 0.036 | 0.024 | 40.093 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 199 | ALA | 0 | -0.007 | -0.006 | 41.521 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 200 | PHE | 0 | 0.006 | -0.007 | 41.356 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 201 | PHE | 0 | -0.001 | 0.017 | 42.843 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 202 | ALA | 0 | 0.014 | 0.000 | 38.536 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 203 | GLN | 0 | -0.040 | 0.006 | 37.769 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 204 | HIS | 0 | 0.009 | -0.007 | 38.794 | -0.402 | -0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 205 | PHE | 0 | 0.027 | 0.007 | 37.930 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 206 | THR | 0 | 0.044 | 0.010 | 34.824 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 207 | HIS | 0 | -0.037 | -0.009 | 35.287 | -0.535 | -0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 208 | GLN | 0 | 0.024 | 0.014 | 36.819 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 209 | PHE | 0 | -0.008 | -0.001 | 32.915 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 210 | PHE | 0 | -0.033 | -0.012 | 30.009 | -0.777 | -0.777 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 211 | LYS | 1 | 0.807 | 0.896 | 31.522 | 17.321 | 17.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 212 | THR | 0 | 0.005 | 0.027 | 26.624 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 213 | ASP | -1 | -0.746 | -0.858 | 28.206 | -19.945 | -19.945 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 214 | HIS | 0 | -0.028 | -0.032 | 26.821 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 215 | LYS | 1 | 0.810 | 0.904 | 28.317 | 19.797 | 19.797 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 216 | ARG | 1 | 0.943 | 0.990 | 26.033 | 22.007 | 22.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 217 | GLY | 0 | 0.032 | 0.016 | 22.997 | -1.127 | -1.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 218 | PRO | 0 | -0.032 | -0.025 | 21.114 | 0.567 | 0.567 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 219 | ALA | 0 | 0.045 | 0.017 | 20.156 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 220 | PHE | 0 | -0.008 | -0.003 | 21.988 | 0.319 | 0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 221 | THR | 0 | 0.004 | 0.005 | 25.613 | 0.678 | 0.678 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 222 | ASN | 0 | -0.048 | -0.042 | 29.210 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 223 | GLY | 0 | 0.007 | -0.010 | 32.235 | 0.681 | 0.681 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 224 | LEU | 0 | -0.041 | -0.022 | 31.657 | -0.392 | -0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 225 | GLY | 0 | 0.036 | 0.021 | 33.694 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 226 | HIS | 0 | -0.048 | -0.031 | 28.242 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 227 | GLY | 0 | 0.032 | 0.002 | 33.334 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 228 | VAL | 0 | -0.037 | -0.006 | 36.048 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 229 | ASP | -1 | -0.766 | -0.870 | 38.580 | -15.639 | -15.639 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 230 | LEU | 0 | 0.005 | 0.004 | 41.408 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 231 | ASN | 0 | -0.029 | -0.020 | 37.650 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 232 | HIS | 0 | 0.036 | 0.009 | 40.442 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 233 | ILE | 0 | -0.040 | -0.011 | 42.159 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 234 | TYR | 0 | -0.008 | -0.065 | 45.172 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 235 | GLY | 0 | 0.004 | 0.006 | 43.044 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 236 | GLU | -1 | -0.812 | -0.895 | 36.570 | -16.817 | -16.817 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 237 | THR | 0 | 0.017 | 0.006 | 39.955 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 238 | LEU | 0 | 0.038 | 0.013 | 42.261 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 239 | ALA | 0 | -0.006 | -0.008 | 44.563 | 0.330 | 0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 240 | ARG | 1 | 0.760 | 0.867 | 42.704 | 14.666 | 14.666 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 241 | GLN | 0 | 0.064 | 0.031 | 45.878 | 0.507 | 0.507 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 242 | ARG | 1 | 0.922 | 0.944 | 47.923 | 12.804 | 12.804 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 243 | LYS | 1 | 0.892 | 0.955 | 46.693 | 13.488 | 13.488 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 244 | LEU | 0 | 0.003 | 0.011 | 46.820 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 245 | ARG | 1 | 0.782 | 0.864 | 51.101 | 12.144 | 12.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 246 | LEU | 0 | -0.046 | -0.027 | 53.602 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 247 | PHE | 0 | -0.058 | -0.026 | 52.892 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 248 | LYS | 1 | 0.916 | 0.951 | 58.340 | 9.999 | 9.999 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 249 | ASP | -1 | -0.812 | -0.884 | 60.186 | -9.985 | -9.985 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 250 | GLY | 0 | 0.083 | 0.033 | 57.198 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 251 | LYS | 1 | 0.783 | 0.888 | 55.713 | 10.060 | 10.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 252 | MET | 0 | -0.023 | 0.007 | 49.082 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 253 | LYS | 1 | 0.846 | 0.897 | 54.277 | 11.510 | 11.510 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 254 | TYR | 0 | -0.010 | -0.018 | 54.720 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 255 | GLN | 0 | -0.054 | -0.028 | 55.884 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 256 | ILE | 0 | -0.029 | -0.014 | 59.565 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 257 | ILE | 0 | -0.006 | -0.002 | 58.479 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 258 | ASP | -1 | -0.860 | -0.930 | 62.486 | -9.917 | -9.917 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 259 | GLY | 0 | -0.046 | -0.019 | 65.092 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 260 | GLU | -1 | -0.853 | -0.924 | 60.332 | -10.218 | -10.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 261 | MET | 0 | -0.011 | 0.003 | 57.492 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 262 | TYR | 0 | 0.053 | 0.021 | 55.198 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 263 | PRO | 0 | 0.058 | 0.012 | 51.276 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 264 | PRO | 0 | 0.026 | 0.049 | 52.487 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 265 | THR | 0 | 0.068 | 0.024 | 52.939 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 266 | VAL | 0 | 0.000 | 0.000 | 48.543 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 267 | LYS | 1 | 0.815 | 0.907 | 51.192 | 10.833 | 10.833 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 268 | ASP | -1 | -0.840 | -0.897 | 54.393 | -10.944 | -10.944 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 269 | THR | 0 | -0.010 | -0.011 | 51.106 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 270 | GLN | 0 | 0.012 | 0.012 | 50.657 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 271 | ALA | 0 | -0.017 | -0.007 | 47.192 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 272 | GLU | -1 | -0.924 | -0.954 | 43.474 | -14.216 | -14.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 273 | MET | 0 | -0.033 | 0.012 | 43.656 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 274 | ILE | 0 | -0.046 | -0.017 | 38.021 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 275 | TYR | 0 | 0.000 | -0.018 | 42.557 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 276 | PRO | 0 | -0.030 | 0.010 | 44.199 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 277 | PRO | 0 | 0.022 | -0.008 | 45.406 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 278 | GLN | 0 | 0.046 | 0.017 | 46.571 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 279 | VAL | 0 | -0.001 | 0.020 | 48.283 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 280 | PRO | 0 | 0.031 | 0.021 | 51.111 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 281 | GLU | -1 | -0.805 | -0.923 | 53.440 | -11.135 | -11.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 282 | HIS | 0 | 0.032 | 0.006 | 54.441 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 283 | LEU | 0 | 0.031 | 0.018 | 53.094 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 284 | ARG | 1 | 0.821 | 0.942 | 49.577 | 12.186 | 12.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 285 | PHE | 0 | 0.032 | 0.011 | 50.389 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 286 | ALA | 0 | 0.015 | 0.007 | 48.290 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 287 | VAL | 0 | 0.002 | -0.012 | 45.213 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 288 | GLY | 0 | 0.035 | 0.017 | 44.625 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 289 | GLN | 0 | 0.015 | 0.014 | 36.922 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 290 | GLU | -1 | -0.815 | -0.910 | 39.380 | -15.152 | -15.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 291 | VAL | 0 | -0.007 | -0.017 | 36.952 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 292 | PHE | 0 | 0.002 | -0.016 | 39.782 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 293 | GLY | 0 | 0.042 | 0.029 | 43.167 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 294 | LEU | 0 | -0.023 | -0.021 | 38.845 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 295 | VAL | 0 | 0.000 | -0.003 | 41.732 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 296 | PRO | 0 | 0.073 | 0.050 | 44.748 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 297 | GLY | 0 | 0.061 | 0.028 | 46.519 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 298 | LEU | 0 | -0.055 | -0.022 | 40.747 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 299 | MET | 0 | 0.010 | 0.016 | 45.087 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 300 | MET | 0 | 0.000 | 0.032 | 48.158 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 301 | TYR | 0 | 0.013 | -0.018 | 46.115 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 302 | ALA | 0 | -0.038 | -0.018 | 46.621 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 303 | THR | 0 | -0.022 | -0.023 | 48.371 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 304 | ILE | 0 | -0.011 | -0.004 | 51.134 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 305 | TRP | 0 | 0.033 | -0.003 | 46.570 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 306 | LEU | 0 | -0.037 | 0.002 | 50.812 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 307 | ARG | 1 | 0.755 | 0.854 | 52.619 | 11.049 | 11.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 308 | GLU | -1 | -0.706 | -0.772 | 52.660 | -11.199 | -11.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 309 | HIS | 0 | -0.040 | -0.005 | 51.973 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 310 | ASN | 0 | 0.019 | -0.015 | 54.001 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 311 | ARG | 1 | 0.861 | 0.922 | 56.624 | 11.074 | 11.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 312 | VAL | 0 | -0.001 | -0.007 | 54.872 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 313 | CYS | 0 | -0.031 | -0.005 | 56.209 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 314 | ASP | -1 | -0.824 | -0.889 | 58.800 | -9.989 | -9.989 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 315 | VAL | 0 | -0.030 | -0.015 | 60.414 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 316 | LEU | 0 | -0.018 | -0.009 | 56.295 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 317 | LYS | 1 | 0.877 | 0.916 | 60.972 | 9.778 | 9.778 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 318 | GLN | 0 | -0.054 | -0.026 | 63.714 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 319 | GLU | -1 | -0.939 | -0.967 | 62.493 | -9.806 | -9.806 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 320 | HIS | 1 | 0.750 | 0.858 | 61.865 | 10.203 | 10.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 321 | PRO | 0 | 0.023 | 0.011 | 64.808 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 322 | GLU | -1 | -0.838 | -0.910 | 64.924 | -9.778 | -9.778 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 323 | TRP | 0 | -0.021 | -0.005 | 57.859 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 324 | GLY | 0 | 0.038 | 0.020 | 61.265 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 325 | ASP | -1 | -0.814 | -0.919 | 57.079 | -11.255 | -11.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 326 | GLU | -1 | -0.783 | -0.867 | 52.297 | -12.226 | -12.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 327 | GLN | 0 | 0.000 | 0.007 | 54.735 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 328 | LEU | 0 | 0.026 | 0.042 | 56.138 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 329 | PHE | 0 | -0.008 | 0.006 | 49.082 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 330 | GLN | 0 | -0.039 | -0.042 | 49.157 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 331 | THR | 0 | -0.018 | -0.014 | 51.044 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 332 | SER | 0 | 0.019 | -0.007 | 52.751 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 333 | ARG | 1 | 0.868 | 0.943 | 42.998 | 13.929 | 13.929 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 334 | LEU | 0 | -0.031 | -0.018 | 47.230 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 335 | ILE | 0 | 0.020 | 0.018 | 48.996 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 336 | LEU | 0 | 0.017 | 0.007 | 48.770 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 337 | ILE | 0 | -0.029 | -0.002 | 43.616 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 338 | GLY | 0 | 0.039 | 0.012 | 45.655 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 339 | GLU | 0 | -0.053 | -0.070 | 47.876 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 340 | THR | 0 | -0.034 | -0.020 | 42.991 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 341 | ILE | 0 | -0.035 | -0.024 | 42.142 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 342 | LYS | 1 | 0.856 | 0.932 | 44.314 | 11.979 | 11.979 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 343 | ILE | 0 | 0.000 | 0.015 | 46.634 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 344 | VAL | 0 | -0.014 | -0.009 | 40.271 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 345 | ILE | 0 | -0.025 | -0.018 | 42.243 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 346 | GLU | -1 | -0.830 | -0.908 | 44.149 | -12.393 | -12.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 347 | ASP | -1 | -0.806 | -0.894 | 47.148 | -12.214 | -12.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 348 | TYR | 0 | -0.016 | -0.002 | 39.033 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 349 | VAL | 0 | -0.030 | -0.027 | 39.518 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 350 | GLN | 0 | 0.003 | 0.013 | 42.004 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 351 | HIS | 0 | 0.001 | 0.004 | 43.801 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 352 | LEU | 0 | 0.007 | 0.002 | 38.396 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 353 | SER | 0 | -0.074 | -0.035 | 40.615 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 354 | GLY | 0 | 0.059 | 0.032 | 41.816 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 355 | TYR | 0 | -0.077 | -0.031 | 39.539 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 356 | HIS | 0 | 0.026 | 0.003 | 46.050 | 0.357 | 0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 357 | PHE | 0 | -0.035 | -0.008 | 45.777 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 358 | LYS | 1 | 0.958 | 0.986 | 47.841 | 11.432 | 11.432 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 359 | LEU | 0 | 0.046 | 0.018 | 43.038 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 360 | LYS | 1 | 0.817 | 0.874 | 46.539 | 12.486 | 12.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 361 | PHE | 0 | 0.002 | -0.009 | 44.872 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 362 | ASP | -1 | -0.783 | -0.897 | 46.568 | -12.240 | -12.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 363 | PRO | 0 | 0.007 | -0.003 | 45.384 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 364 | GLU | -1 | -0.874 | -0.921 | 46.120 | -12.234 | -12.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 365 | LEU | 0 | -0.089 | -0.037 | 45.720 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 366 | LEU | 0 | -0.019 | -0.018 | 40.845 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 367 | PHE | 0 | 0.010 | 0.008 | 43.924 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 368 | ASN | 0 | -0.018 | 0.000 | 46.380 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 369 | LYS | 1 | 0.869 | 0.949 | 41.130 | 14.395 | 14.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 370 | GLN | 0 | 0.002 | 0.004 | 37.672 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 371 | PHE | 0 | -0.002 | -0.002 | 37.113 | -0.373 | -0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 372 | GLN | 0 | -0.020 | -0.006 | 33.868 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 373 | TYR | 0 | 0.008 | 0.006 | 36.396 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 374 | GLN | 0 | 0.024 | 0.009 | 32.245 | -0.389 | -0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 375 | ASN | 0 | -0.004 | -0.018 | 31.886 | -0.434 | -0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 376 | ARG | 1 | 0.854 | 0.927 | 27.049 | 21.759 | 21.759 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 377 | ILE | 0 | -0.012 | 0.010 | 28.435 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 378 | ALA | 0 | 0.019 | 0.012 | 24.454 | -0.665 | -0.665 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 379 | ALA | 0 | 0.038 | 0.013 | 21.817 | 0.721 | 0.721 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 380 | GLU | -1 | -0.728 | -0.850 | 20.104 | -27.316 | -27.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 381 | PHE | 0 | 0.005 | 0.001 | 23.932 | 0.661 | 0.661 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 382 | ASN | 0 | 0.028 | 0.018 | 26.588 | 0.873 | 0.873 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 383 | THR | 0 | -0.027 | -0.014 | 23.456 | 0.298 | 0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 384 | LEU | 0 | 0.001 | 0.001 | 26.340 | 0.437 | 0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 385 | TYR | 0 | 0.026 | -0.002 | 28.343 | 0.541 | 0.541 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 386 | HIS | 1 | 0.797 | 0.903 | 27.744 | 21.256 | 21.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 387 | TRP | 0 | 0.034 | 0.001 | 31.294 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 388 | HIS | 0 | 0.008 | -0.016 | 31.376 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 389 | PRO | 0 | -0.013 | -0.008 | 34.204 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 390 | LEU | 0 | 0.018 | 0.028 | 37.400 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 391 | LEU | 0 | -0.004 | 0.007 | 38.353 | 0.457 | 0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 392 | PRO | 0 | 0.076 | 0.048 | 41.358 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 393 | ASP | -1 | -0.833 | -0.912 | 43.545 | -14.179 | -14.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 394 | THR | 0 | -0.082 | -0.047 | 45.277 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 395 | PHE | 0 | 0.021 | 0.014 | 43.141 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 396 | GLN | 0 | -0.001 | -0.010 | 49.031 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 397 | ILE | 0 | 0.000 | -0.013 | 51.413 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 398 | HIS | 0 | 0.051 | 0.037 | 55.001 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 399 | ASP | -1 | -0.960 | -0.973 | 58.182 | -10.191 | -10.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 400 | GLN | 0 | -0.042 | -0.019 | 56.777 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 401 | LYS | 1 | 0.872 | 0.919 | 52.615 | 11.266 | 11.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 402 | TYR | 0 | 0.010 | 0.023 | 50.588 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 403 | ASN | 0 | 0.021 | -0.005 | 47.428 | -0.400 | -0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 404 | TYR | 0 | 0.027 | -0.030 | 40.814 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 405 | GLN | 0 | -0.024 | -0.007 | 45.073 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 406 | GLN | 0 | 0.026 | 0.026 | 46.474 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 407 | PHE | 0 | 0.030 | 0.020 | 45.749 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 408 | ILE | 0 | -0.015 | -0.012 | 42.175 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 409 | TYR | 0 | -0.044 | -0.035 | 40.880 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 410 | ASN | 0 | -0.009 | 0.025 | 46.690 | 0.352 | 0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 411 | ASN | 0 | 0.002 | -0.025 | 49.174 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 412 | SER | 0 | -0.052 | -0.033 | 51.852 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 413 | ILE | 0 | 0.044 | 0.033 | 51.304 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 414 | LEU | 0 | -0.032 | -0.027 | 51.354 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 415 | LEU | 0 | -0.046 | -0.021 | 54.359 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 416 | GLU | -1 | -0.867 | -0.919 | 57.741 | -10.597 | -10.597 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 417 | HIS | 0 | -0.019 | -0.017 | 56.720 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 418 | GLY | 0 | 0.048 | 0.034 | 57.967 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 419 | ILE | 0 | -0.039 | -0.040 | 53.602 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 420 | THR | 0 | -0.017 | -0.023 | 55.912 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 421 | GLN | 0 | 0.098 | 0.060 | 57.607 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 422 | PHE | 0 | 0.008 | -0.003 | 50.403 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 423 | VAL | 0 | 0.023 | 0.009 | 53.104 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 424 | GLU | -1 | -0.922 | -0.950 | 54.147 | -10.441 | -10.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 425 | SER | 0 | 0.017 | 0.029 | 54.259 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 426 | PHE | 0 | -0.010 | -0.031 | 49.297 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 427 | THR | 0 | -0.023 | -0.021 | 50.203 | -0.268 | -0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 428 | ARG | 1 | 0.920 | 0.946 | 52.367 | 10.746 | 10.746 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 429 | GLN | 0 | -0.038 | -0.007 | 48.379 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 430 | ILE | 0 | 0.014 | 0.009 | 46.708 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 431 | ALA | 0 | -0.025 | -0.011 | 42.777 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 432 | GLY | 0 | 0.002 | -0.005 | 41.416 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 433 | ARG | 1 | 0.835 | 0.908 | 38.860 | 14.755 | 14.755 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 434 | VAL | 0 | -0.044 | -0.015 | 33.805 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 435 | ALA | 0 | 0.008 | 0.013 | 33.826 | -0.512 | -0.512 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 436 | GLY | 0 | 0.005 | -0.005 | 34.002 | 0.545 | 0.545 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 437 | GLY | 0 | -0.013 | -0.001 | 33.127 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 438 | ARG | 1 | 0.818 | 0.878 | 33.689 | 17.211 | 17.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 439 | ASN | 0 | 0.055 | 0.031 | 35.597 | 0.767 | 0.767 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 440 | VAL | 0 | 0.001 | 0.000 | 32.480 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 441 | PRO | 0 | 0.030 | 0.022 | 35.925 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 442 | PRO | 0 | 0.048 | 0.013 | 36.745 | -0.376 | -0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 443 | ALA | 0 | -0.018 | 0.003 | 36.968 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 444 | VAL | 0 | -0.011 | -0.014 | 34.779 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 445 | GLN | 0 | -0.011 | 0.006 | 31.986 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 446 | LYS | 1 | 1.006 | 0.987 | 30.470 | 16.855 | 16.855 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 447 | VAL | 0 | 0.004 | 0.015 | 29.568 | -0.596 | -0.596 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 448 | SER | 0 | 0.025 | 0.043 | 28.965 | -0.847 | -0.847 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 449 | GLN | 0 | 0.021 | 0.008 | 25.530 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 450 | ALA | 0 | 0.015 | 0.005 | 24.984 | -0.998 | -0.998 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 451 | SER | 0 | -0.048 | -0.026 | 24.524 | -0.686 | -0.686 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 452 | ILE | 0 | -0.008 | 0.021 | 21.145 | -0.699 | -0.699 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 453 | ASP | -1 | -0.783 | -0.875 | 20.467 | -27.184 | -27.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 454 | GLN | 0 | -0.009 | -0.017 | 19.787 | -1.187 | -1.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 455 | SER | 0 | -0.070 | -0.041 | 19.632 | -0.997 | -0.997 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 456 | ARG | 1 | 0.783 | 0.851 | 16.107 | 27.401 | 27.401 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 457 | GLN | 0 | -0.030 | -0.019 | 15.168 | -1.266 | -1.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 458 | MET | 0 | -0.052 | -0.002 | 15.817 | -1.204 | -1.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 459 | LYS | 1 | 0.884 | 0.963 | 8.126 | 56.238 | 56.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 460 | TYR | 0 | 0.015 | -0.020 | 13.801 | -0.637 | -0.637 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 461 | GLN | 0 | 0.034 | 0.015 | 13.568 | -0.952 | -0.952 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 462 | SER | 0 | 0.001 | -0.007 | 15.388 | 1.822 | 1.822 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 463 | PHE | 0 | 0.007 | -0.011 | 17.462 | 0.379 | 0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 464 | ASN | 0 | 0.031 | -0.005 | 19.720 | 1.743 | 1.743 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 465 | GLU | -1 | -0.827 | -0.881 | 15.437 | -32.610 | -32.610 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 466 | TYR | 0 | -0.060 | -0.065 | 18.404 | 0.538 | 0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 467 | ARG | 1 | 0.766 | 0.853 | 21.517 | 21.979 | 21.979 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 468 | LYS | 1 | 0.873 | 0.927 | 17.891 | 31.914 | 31.914 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 469 | ARG | 1 | 0.702 | 0.846 | 20.957 | 25.781 | 25.781 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 470 | PHE | 0 | -0.037 | -0.023 | 22.837 | 0.602 | 0.602 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 471 | MET | 0 | -0.074 | -0.032 | 26.062 | 1.162 | 1.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 472 | LEU | 0 | -0.021 | 0.004 | 26.742 | 0.862 | 0.862 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 473 | LYS | 1 | 0.795 | 0.898 | 26.136 | 20.026 | 20.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 474 | PRO | 0 | 0.028 | 0.020 | 22.569 | 0.337 | 0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 475 | TYR | 0 | -0.027 | -0.041 | 24.539 | 0.727 | 0.727 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 476 | GLU | -1 | -0.854 | -0.935 | 23.980 | -22.870 | -22.870 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 477 | SER | 0 | 0.005 | 0.002 | 25.643 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 478 | PHE | 0 | 0.049 | 0.014 | 21.904 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 479 | GLU | -1 | -0.815 | -0.887 | 27.393 | -17.216 | -17.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 480 | GLU | -1 | -0.882 | -0.923 | 28.680 | -19.795 | -19.795 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 481 | LEU | 0 | -0.023 | 0.002 | 25.435 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 482 | THR | 0 | 0.008 | -0.013 | 29.194 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 483 | GLY | 0 | -0.056 | -0.031 | 31.952 | 0.570 | 0.570 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 484 | GLU | -1 | -0.799 | -0.884 | 33.540 | -16.996 | -16.996 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 485 | LYS | 1 | 0.878 | 0.919 | 33.479 | 16.268 | 16.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 486 | GLU | -1 | -0.870 | -0.895 | 34.123 | -15.976 | -15.976 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 487 | MET | 0 | -0.031 | -0.035 | 31.026 | -0.491 | -0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 488 | SER | 0 | -0.037 | -0.033 | 28.945 | -0.771 | -0.771 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 489 | ALA | 0 | 0.063 | 0.035 | 28.044 | -0.791 | -0.791 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 490 | GLU | -1 | -0.807 | -0.897 | 28.125 | -20.071 | -20.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 491 | LEU | 0 | -0.045 | -0.029 | 24.870 | -0.932 | -0.932 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 492 | GLU | -1 | -0.927 | -0.957 | 23.686 | -22.926 | -22.926 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 493 | ALA | 0 | 0.000 | -0.003 | 23.389 | -1.020 | -1.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 494 | LEU | 0 | -0.023 | -0.009 | 22.888 | -0.986 | -0.986 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 495 | TYR | 0 | -0.036 | -0.062 | 18.468 | -0.767 | -0.767 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 496 | GLY | 0 | -0.058 | -0.013 | 18.519 | -1.738 | -1.738 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 497 | ASP | -1 | -0.805 | -0.906 | 16.906 | -30.990 | -30.990 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 498 | ILE | 0 | 0.022 | 0.023 | 19.276 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 499 | ASP | -1 | -0.842 | -0.903 | 16.662 | -29.886 | -29.886 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 500 | ALA | 0 | -0.057 | -0.027 | 15.942 | -1.990 | -1.990 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 501 | VAL | 0 | 0.006 | 0.020 | 17.017 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 502 | GLU | -1 | -0.725 | -0.812 | 17.921 | -29.841 | -29.841 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 503 | LEU | 0 | 0.006 | -0.006 | 20.108 | 1.212 | 1.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 504 | TYR | 0 | 0.011 | -0.019 | 22.179 | 0.998 | 0.998 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 505 | PRO | 0 | 0.029 | 0.000 | 22.984 | 0.844 | 0.844 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 506 | ALA | 0 | 0.033 | 0.023 | 23.989 | 0.852 | 0.852 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 507 | LEU | 0 | -0.031 | -0.022 | 25.949 | 0.769 | 0.769 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 508 | LEU | 0 | -0.009 | 0.007 | 28.348 | 0.712 | 0.712 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 509 | VAL | 0 | -0.016 | -0.010 | 27.747 | 0.644 | 0.644 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 510 | GLU | -1 | -0.774 | -0.835 | 29.405 | -19.648 | -19.648 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 511 | LYS | 1 | 0.986 | 0.990 | 30.891 | 16.777 | 16.777 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 512 | PRO | 0 | -0.042 | -0.026 | 34.165 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 513 | ARG | 1 | 0.818 | 0.897 | 35.478 | 16.918 | 16.918 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 514 | PRO | 0 | -0.014 | -0.031 | 38.797 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 515 | ASP | -1 | -0.921 | -0.951 | 42.460 | -13.386 | -13.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 516 | ALA | 0 | 0.018 | 0.023 | 39.749 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 517 | ILE | 0 | 0.015 | 0.010 | 38.512 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 518 | PHE | 0 | -0.014 | -0.022 | 34.948 | -0.420 | -0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 519 | GLY | 0 | 0.081 | 0.051 | 33.223 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 520 | GLU | -1 | -0.867 | -0.927 | 31.604 | -18.703 | -18.703 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 521 | THR | 0 | -0.030 | -0.048 | 26.268 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 522 | MET | 0 | -0.009 | 0.020 | 29.703 | -0.358 | -0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 523 | VAL | 0 | -0.013 | 0.004 | 31.222 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 524 | GLU | -1 | -0.821 | -0.899 | 30.941 | -17.368 | -17.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 525 | VAL | 0 | -0.007 | 0.002 | 26.098 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 526 | GLY | 0 | 0.035 | 0.014 | 29.264 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 527 | ALA | 0 | -0.014 | -0.011 | 31.654 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 528 | PRO | 0 | -0.039 | -0.027 | 30.331 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 529 | PHE | 0 | 0.035 | 0.015 | 25.184 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 530 | SER | 0 | 0.005 | 0.017 | 31.442 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 531 | LEU | 0 | 0.026 | 0.002 | 34.945 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 532 | LYS | 1 | 0.841 | 0.939 | 31.850 | 18.751 | 18.751 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 533 | GLY | 0 | -0.002 | -0.007 | 34.496 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 534 | LEU | 0 | -0.057 | -0.015 | 35.301 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 535 | MET | 0 | 0.028 | 0.007 | 38.849 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | A | 536 | GLY | 0 | -0.027 | -0.011 | 36.801 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | A | 537 | ASN | 0 | 0.015 | 0.008 | 37.868 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | A | 538 | VAL | 0 | 0.069 | 0.032 | 40.305 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | A | 539 | ILE | 0 | 0.000 | 0.002 | 42.375 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | A | 540 | CYS | 0 | -0.027 | 0.004 | 42.732 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | A | 541 | SER | 0 | 0.003 | -0.010 | 43.321 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | A | 542 | PRO | 0 | 0.031 | 0.009 | 44.953 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | A | 543 | ALA | 0 | -0.038 | -0.012 | 46.881 | 0.321 | 0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | A | 544 | TYR | 0 | 0.021 | 0.011 | 45.982 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | A | 545 | TRP | 0 | 0.015 | 0.024 | 48.328 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | A | 546 | LYS | 1 | 0.880 | 0.938 | 50.185 | 12.351 | 12.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | A | 547 | PRO | 0 | 0.064 | 0.035 | 54.005 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | A | 548 | SER | 0 | -0.005 | -0.003 | 55.623 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | A | 549 | THR | 0 | -0.089 | -0.055 | 50.254 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | A | 550 | PHE | 0 | -0.009 | -0.009 | 49.611 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 516 | A | 551 | GLY | 0 | 0.054 | 0.018 | 54.842 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 517 | A | 552 | GLY | 0 | 0.013 | 0.019 | 58.166 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 518 | A | 553 | GLU | -1 | -0.865 | -0.952 | 58.847 | -10.795 | -10.795 | 0.000 | 0.000 | 0.000 | 0.000 |
| 519 | A | 554 | VAL | 0 | 0.008 | 0.019 | 59.881 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 520 | A | 555 | GLY | 0 | 0.045 | 0.016 | 57.464 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 521 | A | 556 | PHE | 0 | 0.003 | -0.014 | 52.147 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 522 | A | 557 | GLN | 0 | 0.045 | 0.023 | 55.378 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 523 | A | 558 | ILE | 0 | -0.026 | 0.008 | 54.591 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 524 | A | 559 | ILE | 0 | -0.030 | 0.002 | 50.190 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 525 | A | 560 | ASN | 0 | -0.048 | -0.036 | 52.257 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 526 | A | 561 | THR | 0 | -0.107 | -0.068 | 53.922 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 527 | A | 562 | ALA | 0 | -0.028 | 0.008 | 51.811 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 528 | A | 563 | SER | 0 | 0.031 | 0.002 | 51.469 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 529 | A | 564 | ILE | 0 | 0.003 | -0.005 | 48.603 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 530 | A | 565 | GLN | 0 | 0.023 | 0.008 | 51.328 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 531 | A | 566 | SER | 0 | 0.037 | 0.016 | 54.989 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 532 | A | 567 | LEU | 0 | -0.043 | -0.002 | 49.818 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 533 | A | 568 | ILE | 0 | 0.032 | 0.013 | 51.889 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 534 | A | 569 | CYS | 0 | -0.115 | -0.044 | 55.502 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 535 | A | 570 | ASN | 0 | -0.019 | -0.015 | 56.849 | 0.344 | 0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
| 536 | A | 571 | ASN | 0 | -0.081 | -0.058 | 55.415 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 537 | A | 572 | VAL | 0 | 0.004 | 0.019 | 55.727 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 538 | A | 573 | LYS | 1 | 0.985 | 1.003 | 58.925 | 9.801 | 9.801 | 0.000 | 0.000 | 0.000 | 0.000 |
| 539 | A | 574 | GLY | 0 | 0.033 | 0.009 | 62.284 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 540 | A | 576 | PRO | 0 | 0.042 | 0.037 | 57.763 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 541 | A | 577 | PHE | 0 | 0.019 | 0.002 | 55.937 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 542 | A | 578 | THR | 0 | -0.032 | -0.039 | 52.833 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 543 | A | 579 | SER | 0 | 0.029 | 0.019 | 51.655 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 544 | A | 580 | PHE | 0 | -0.027 | -0.007 | 46.186 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 545 | A | 581 | SER | 0 | 0.032 | 0.017 | 47.290 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 546 | A | 582 | VAL | 0 | -0.041 | -0.029 | 49.520 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 547 | A | 583 | PRO | 0 | -0.094 | -0.044 | 51.896 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 548 | A | 584 | ASP | -2 | -1.870 | -1.922 | 54.219 | -22.117 | -22.117 | 0.000 | 0.000 | 0.000 | 0.000 |