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: M2MRZ
Calculation Name: 2P9B-A-Xray549
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2P9B
Chain ID: A
UniProt ID: Q8G4D5
Base Structure: X-ray
Registration Date: 2025-10-12
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 | OptH |
| Protonation | MOE:Protonate 3D |
| Complement | ac.sh, 23 2024 Oct |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 413 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -6716727.0271 |
|---|---|
| FMO2-HF: Nuclear repulsion | 6565928.250051 |
| FMO2-HF: Total energy | -150798.777049 |
| FMO2-MP2: Total energy | -151240.239005 |
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:9:PRO)
Summations of interaction energy for
fragment #1(A:9:PRO)
| 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. |
| -249.957 | -242.711 | 1.22 | -3.76 | -4.705 | -0.037 |
Interaction energy analysis for fragmet #1(A:9:PRO)
| 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 | 11 | VAL | 0 | 0.036 | 0.036 | 3.864 | -0.015 | 1.536 | -0.016 | -0.628 | -0.907 | -0.001 |
| 115 | A | 152 | GLY | 0 | -0.007 | -0.001 | 4.255 | -3.697 | -3.605 | -0.001 | -0.033 | -0.058 | 0.000 |
| 116 | A | 153 | GLN | 0 | -0.107 | -0.063 | 2.531 | -22.873 | -19.989 | 1.027 | -1.961 | -1.950 | -0.024 |
| 117 | A | 154 | ILE | 0 | -0.081 | -0.048 | 3.827 | -2.733 | -2.185 | 0.004 | -0.166 | -0.385 | -0.001 |
| 118 | A | 155 | LEU | 0 | 0.003 | 0.009 | 4.262 | -1.207 | -1.051 | -0.001 | -0.018 | -0.136 | 0.000 |
| 391 | A | 428 | HIS | 0 | 0.008 | -0.006 | 2.980 | -7.871 | -5.856 | 0.207 | -0.954 | -1.269 | -0.011 |
| 4 | A | 12 | GLU | -1 | -0.867 | -0.930 | 6.144 | -26.600 | -26.600 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 13 | PRO | 0 | 0.000 | 0.020 | 8.786 | 0.721 | 0.721 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 14 | PHE | 0 | -0.007 | -0.017 | 10.450 | 1.047 | 1.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 15 | ALA | 0 | 0.023 | 0.004 | 14.035 | 0.680 | 0.680 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 16 | LEU | 0 | -0.014 | 0.007 | 16.755 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 17 | ALA | 0 | 0.020 | 0.007 | 18.489 | 0.494 | 0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 18 | HIS | 1 | 0.813 | 0.893 | 22.292 | 11.588 | 11.588 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 19 | ALA | 0 | 0.066 | 0.061 | 22.233 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 20 | THR | 0 | -0.069 | -0.040 | 24.379 | 0.511 | 0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 21 | ILE | 0 | 0.006 | 0.008 | 23.036 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 22 | VAL | 0 | 0.022 | 0.008 | 24.955 | 0.575 | 0.575 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 23 | THR | 0 | -0.024 | -0.047 | 24.793 | -0.408 | -0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 24 | GLY | 0 | 0.045 | 0.035 | 25.103 | -0.397 | -0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 25 | ASP | -1 | -0.847 | -0.905 | 26.525 | -9.659 | -9.659 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 26 | LYS | 1 | 0.964 | 0.970 | 29.513 | 10.087 | 10.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 27 | ALA | 0 | -0.023 | 0.000 | 32.907 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 28 | GLY | 0 | 0.029 | 0.019 | 31.532 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 29 | THR | 0 | -0.096 | -0.064 | 30.741 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 30 | ILE | 0 | 0.007 | 0.005 | 29.561 | -0.383 | -0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 31 | LEU | 0 | -0.028 | -0.009 | 27.343 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 32 | ARG | 1 | 0.972 | 0.972 | 28.281 | 8.769 | 8.769 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 33 | ASN | 0 | 0.018 | 0.010 | 27.962 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 34 | MET | 0 | 0.014 | 0.038 | 24.836 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 35 | THR | 0 | 0.012 | 0.002 | 20.997 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 36 | ILE | 0 | 0.008 | 0.025 | 17.393 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 37 | VAL | 0 | -0.059 | -0.029 | 17.491 | -0.452 | -0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 38 | VAL | 0 | -0.002 | 0.002 | 11.642 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 39 | GLY | 0 | 0.105 | 0.063 | 13.646 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 40 | ALA | 0 | -0.021 | -0.032 | 10.115 | -1.342 | -1.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 41 | ASP | -1 | -0.904 | -0.955 | 9.481 | -24.716 | -24.716 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 42 | GLY | 0 | 0.016 | 0.019 | 9.671 | -0.803 | -0.803 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 43 | ARG | 1 | 0.847 | 0.934 | 10.223 | 20.766 | 20.766 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 44 | ILE | 0 | 0.005 | 0.005 | 14.074 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 45 | GLU | -1 | -0.848 | -0.912 | 16.413 | -17.300 | -17.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 46 | GLN | 0 | -0.028 | -0.032 | 18.912 | 1.354 | 1.354 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 47 | VAL | 0 | 0.009 | 0.004 | 20.700 | -0.528 | -0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 48 | ALA | 0 | 0.020 | 0.023 | 23.210 | 0.513 | 0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 49 | PRO | 0 | 0.069 | 0.027 | 25.702 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 50 | SER | 0 | -0.022 | -0.039 | 24.870 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 51 | ILE | 0 | -0.095 | -0.038 | 26.962 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 52 | GLU | -1 | -0.928 | -0.967 | 28.930 | -9.750 | -9.750 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 53 | THR | 0 | -0.026 | -0.019 | 23.101 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 54 | SER | 0 | -0.053 | -0.021 | 25.128 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 55 | ILE | 0 | -0.014 | -0.013 | 19.770 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 56 | PRO | 0 | 0.006 | 0.014 | 19.200 | 0.470 | 0.470 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 57 | ALA | 0 | 0.025 | 0.005 | 19.996 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 58 | GLU | -1 | -0.952 | -0.973 | 14.167 | -19.418 | -19.418 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 59 | TYR | 0 | -0.092 | -0.071 | 14.966 | -1.281 | -1.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 60 | HIS | 1 | 0.779 | 0.884 | 10.470 | 24.666 | 24.666 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 61 | TYR | 0 | -0.022 | -0.032 | 15.118 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 62 | LEU | 0 | 0.005 | 0.002 | 13.267 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 63 | ASP | -1 | -0.795 | -0.882 | 17.763 | -11.829 | -11.829 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 64 | GLY | 0 | 0.029 | 0.016 | 21.300 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 65 | THR | 0 | -0.018 | -0.036 | 22.110 | 0.573 | 0.573 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 66 | GLY | 0 | -0.062 | -0.032 | 25.522 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 67 | LYS | 1 | 0.878 | 0.962 | 21.790 | 12.427 | 12.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 68 | ILE | 0 | 0.017 | 0.014 | 24.178 | 0.304 | 0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 69 | VAL | 0 | -0.036 | -0.016 | 18.859 | -0.557 | -0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 70 | MET | 0 | 0.015 | 0.018 | 20.564 | 0.867 | 0.867 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 71 | PRO | 0 | 0.005 | 0.006 | 19.123 | -0.826 | -0.826 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 72 | GLY | 0 | -0.024 | -0.015 | 16.747 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 73 | LEU | 0 | 0.005 | 0.001 | 17.748 | 0.543 | 0.543 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 74 | ILE | 0 | -0.013 | -0.009 | 18.724 | -0.853 | -0.853 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 75 | ASN | 0 | -0.005 | -0.019 | 20.536 | 0.877 | 0.877 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 76 | ALA | 0 | 0.038 | 0.005 | 21.810 | -0.455 | -0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 77 | HIS | 0 | -0.046 | -0.013 | 24.338 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 78 | THR | 0 | -0.021 | -0.007 | 20.549 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 79 | HIS | 1 | 0.861 | 0.925 | 22.838 | 11.558 | 11.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 80 | LEU | 0 | -0.006 | 0.010 | 16.337 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 81 | PHE | 0 | -0.062 | -0.031 | 20.041 | -0.624 | -0.624 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 82 | SER | -1 | -0.885 | -0.931 | 22.901 | -11.075 | -11.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 112 | TYR | 0 | 0.034 | 0.005 | 19.339 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 113 | MET | 0 | 0.062 | 0.040 | 19.323 | -0.380 | -0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 114 | ALA | 0 | 0.057 | 0.019 | 15.663 | -0.309 | -0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 115 | ALA | 0 | -0.057 | -0.027 | 14.671 | -1.119 | -1.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 116 | THR | 0 | -0.001 | -0.003 | 15.527 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 117 | VAL | 0 | 0.039 | 0.022 | 15.468 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 118 | LYS | 1 | 0.979 | 0.997 | 9.098 | 26.092 | 26.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 119 | HIS | 0 | -0.010 | 0.013 | 12.944 | -1.449 | -1.449 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 120 | ASN | 0 | 0.001 | -0.015 | 14.946 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 121 | ALA | 0 | 0.049 | 0.025 | 13.200 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 122 | THR | 0 | -0.049 | -0.035 | 11.014 | -1.267 | -1.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 123 | THR | 0 | -0.031 | -0.023 | 12.770 | 0.431 | 0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 124 | LEU | 0 | 0.012 | 0.014 | 16.299 | 0.464 | 0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 125 | LEU | 0 | 0.008 | 0.034 | 9.705 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 126 | GLU | -1 | -0.907 | -0.990 | 13.275 | -18.978 | -18.978 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 127 | SER | 0 | -0.089 | -0.054 | 15.205 | 0.928 | 0.928 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 128 | GLY | 0 | 0.041 | 0.007 | 16.771 | 0.732 | 0.732 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 129 | VAL | 0 | -0.071 | -0.024 | 17.254 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 130 | THR | 0 | 0.019 | 0.006 | 13.454 | -0.633 | -0.633 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 131 | THR | 0 | -0.013 | 0.004 | 13.978 | -1.436 | -1.436 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 132 | ILE | 0 | 0.005 | -0.003 | 16.012 | 0.864 | 0.864 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 133 | ARG | 1 | 0.836 | 0.909 | 18.429 | 11.340 | 11.340 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 134 | THR | 0 | -0.064 | -0.036 | 19.409 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 135 | LEU | 0 | -0.038 | -0.031 | 22.084 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 136 | GLY | 0 | 0.029 | 0.012 | 25.464 | 0.519 | 0.519 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 137 | ASP | -1 | -0.829 | -0.882 | 21.666 | -14.310 | -14.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 138 | VAL | 0 | -0.005 | -0.022 | 23.384 | 0.548 | 0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 139 | GLY | 0 | -0.020 | -0.027 | 23.529 | 0.568 | 0.568 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 140 | TYR | 0 | 0.016 | -0.012 | 21.044 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 141 | GLU | -1 | -0.828 | -0.907 | 18.283 | -14.881 | -14.881 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 142 | VAL | 0 | 0.008 | 0.001 | 16.579 | -1.330 | -1.330 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 143 | VAL | 0 | 0.017 | 0.021 | 16.001 | -0.879 | -0.879 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 144 | THR | 0 | -0.048 | -0.033 | 14.027 | -0.912 | -0.912 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 145 | LEU | 0 | -0.052 | -0.027 | 10.865 | -1.677 | -1.677 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 146 | ARG | 1 | 0.803 | 0.872 | 11.086 | 15.845 | 15.845 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 147 | ASP | -1 | -0.812 | -0.877 | 11.114 | -21.499 | -21.499 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 148 | GLN | 0 | -0.067 | -0.040 | 8.527 | -2.516 | -2.516 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 149 | ILE | 0 | -0.056 | -0.021 | 6.825 | -5.759 | -5.759 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 150 | ASP | -1 | -0.869 | -0.932 | 6.929 | -27.417 | -27.417 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 151 | ALA | 0 | -0.073 | -0.029 | 8.140 | -0.737 | -0.737 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 156 | GLY | 0 | 0.026 | -0.011 | 5.404 | 3.208 | 3.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 157 | PRO | 0 | -0.032 | 0.005 | 9.152 | -1.356 | -1.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 158 | ARG | 1 | 0.858 | 0.901 | 11.998 | 19.471 | 19.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 159 | ILE | 0 | -0.005 | -0.015 | 13.203 | 1.320 | 1.320 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 160 | LEU | 0 | 0.012 | 0.004 | 15.607 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 161 | ALA | 0 | 0.048 | 0.020 | 17.849 | 0.419 | 0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 162 | SER | 0 | -0.006 | -0.011 | 19.799 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 163 | GLY | 0 | 0.034 | 0.019 | 22.650 | 0.406 | 0.406 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 164 | PRO | 0 | -0.051 | 0.007 | 24.193 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 165 | LEU | 0 | 0.036 | 0.014 | 27.381 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 166 | MET | 0 | -0.037 | -0.006 | 29.831 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 167 | ALA | 0 | 0.050 | 0.011 | 33.240 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 168 | ILE | 0 | 0.037 | 0.041 | 36.311 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 169 | PRO | 0 | -0.074 | -0.033 | 38.402 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 170 | GLU | -1 | -0.868 | -0.932 | 38.962 | -7.336 | -7.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 171 | GLY | 0 | -0.065 | -0.034 | 40.308 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 172 | HIS | 0 | 0.009 | -0.004 | 37.183 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 173 | GLY | 0 | -0.040 | -0.018 | 35.992 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 174 | ALA | 0 | 0.007 | 0.013 | 32.148 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 175 | PRO | 0 | -0.042 | -0.012 | 27.895 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 176 | LEU | 0 | -0.008 | -0.007 | 30.258 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 177 | ILE | 0 | -0.040 | -0.019 | 29.515 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 178 | ALA | 0 | 0.000 | -0.008 | 33.110 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 179 | LEU | 0 | -0.052 | -0.021 | 36.443 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 180 | THR | 0 | -0.042 | -0.056 | 39.229 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 181 | SER | 0 | -0.074 | -0.060 | 42.677 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 182 | GLY | 0 | 0.062 | 0.029 | 43.337 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 183 | THR | 0 | -0.062 | -0.043 | 43.574 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 184 | PRO | 0 | 0.030 | -0.005 | 41.438 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 185 | GLU | -1 | -0.875 | -0.941 | 40.207 | -7.357 | -7.357 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 186 | GLU | -1 | -0.752 | -0.810 | 39.067 | -7.882 | -7.882 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 187 | ALA | 0 | 0.015 | 0.010 | 37.261 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 188 | ARG | 1 | 0.813 | 0.868 | 35.666 | 8.087 | 8.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 189 | THR | 0 | -0.056 | -0.043 | 34.816 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 190 | ALA | 0 | 0.003 | 0.009 | 33.493 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 191 | VAL | 0 | 0.026 | 0.012 | 30.144 | -0.385 | -0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 192 | ALA | 0 | 0.020 | 0.013 | 29.823 | -0.424 | -0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 193 | GLN | 0 | -0.058 | -0.032 | 29.818 | -0.354 | -0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 194 | ASN | 0 | 0.083 | 0.046 | 26.758 | -0.565 | -0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 195 | LEU | 0 | 0.011 | 0.009 | 25.339 | -0.558 | -0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 196 | LYS | 1 | 0.876 | 0.952 | 25.251 | 11.203 | 11.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 197 | ALA | 0 | -0.065 | -0.032 | 23.984 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 198 | GLY | 0 | 0.007 | 0.015 | 21.109 | -0.644 | -0.644 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 199 | VAL | 0 | -0.020 | -0.002 | 20.328 | -0.861 | -0.861 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 200 | ASN | 0 | -0.004 | 0.000 | 17.503 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 201 | ALA | 0 | 0.002 | 0.004 | 21.573 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 202 | ILE | 0 | 0.012 | -0.002 | 24.060 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 203 | LYS | 1 | 0.827 | 0.914 | 27.412 | 10.145 | 10.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 204 | ILE | 0 | -0.022 | -0.009 | 29.363 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 205 | ALA | 0 | 0.018 | 0.016 | 33.147 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 206 | ALA | 0 | -0.011 | -0.019 | 35.499 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 207 | THR | 0 | -0.032 | -0.010 | 38.545 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 208 | GLY | 0 | 0.097 | 0.056 | 38.849 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 209 | GLY | 0 | 0.012 | 0.009 | 37.390 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 210 | VAL | 0 | 0.023 | -0.007 | 36.259 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 211 | THR | 0 | 0.014 | 0.017 | 38.981 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 212 | ASP | -1 | -0.882 | -0.922 | 40.428 | -7.457 | -7.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 213 | ALA | 0 | 0.016 | 0.005 | 43.132 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 214 | GLN | 0 | -0.074 | -0.035 | 43.930 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 215 | GLU | -1 | -0.844 | -0.923 | 43.845 | -6.780 | -6.780 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 216 | ILE | 0 | -0.038 | -0.021 | 46.846 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 217 | GLY | 0 | 0.040 | 0.027 | 49.587 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 218 | GLU | -1 | -0.883 | -0.947 | 49.906 | -6.303 | -6.303 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 219 | ALA | 0 | -0.068 | -0.021 | 50.908 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 220 | GLY | 0 | 0.049 | 0.005 | 47.389 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 221 | SER | 0 | -0.003 | -0.014 | 45.278 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 222 | PRO | 0 | -0.056 | -0.031 | 44.866 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 223 | GLN | 0 | -0.061 | -0.018 | 44.244 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 224 | MET | 0 | 0.025 | 0.003 | 38.000 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 225 | SER | 0 | -0.025 | -0.008 | 42.437 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 226 | VAL | 0 | 0.025 | 0.000 | 42.051 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 227 | GLU | -1 | -0.912 | -0.971 | 41.864 | -7.026 | -7.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 228 | GLN | 0 | 0.041 | 0.044 | 39.764 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 229 | MET | 0 | 0.043 | 0.030 | 37.437 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 230 | ARG | 1 | 0.969 | 1.000 | 37.077 | 7.090 | 7.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 231 | ALA | 0 | -0.064 | -0.020 | 38.083 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 232 | ILE | 0 | 0.009 | 0.000 | 32.678 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 233 | CYS | 0 | -0.024 | -0.015 | 33.373 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 234 | ASP | -1 | -0.823 | -0.891 | 33.854 | -8.590 | -8.590 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 235 | GLU | -1 | -0.861 | -0.921 | 32.255 | -9.327 | -9.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 236 | ALA | 0 | 0.016 | 0.000 | 29.565 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 237 | HIS | 1 | 0.788 | 0.881 | 29.489 | 9.207 | 9.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 238 | GLN | 0 | -0.062 | -0.019 | 31.356 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 239 | TYR | 0 | -0.073 | -0.029 | 26.983 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 240 | GLY | 0 | -0.023 | -0.004 | 26.484 | -0.476 | -0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 241 | VAL | 0 | -0.033 | -0.007 | 24.323 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 242 | ILE | 0 | -0.037 | -0.012 | 24.515 | 0.467 | 0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 243 | VAL | 0 | 0.003 | -0.024 | 27.172 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 244 | GLY | 0 | 0.010 | 0.018 | 29.198 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 245 | ALA | 0 | 0.008 | -0.009 | 30.242 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 246 | HIS | 0 | -0.075 | -0.032 | 33.098 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 247 | ALA | 0 | 0.017 | 0.006 | 34.428 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 248 | GLN | 0 | 0.010 | -0.002 | 38.095 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 249 | SER | 0 | 0.052 | 0.016 | 40.258 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 250 | PRO | 0 | 0.024 | 0.009 | 42.832 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 251 | GLU | -1 | -0.793 | -0.876 | 44.400 | -6.770 | -6.770 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 252 | GLY | 0 | 0.046 | 0.024 | 41.684 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 253 | VAL | 0 | -0.008 | 0.007 | 39.111 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 254 | ARG | 1 | 0.842 | 0.890 | 40.800 | 6.424 | 6.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 255 | ARG | 1 | 0.761 | 0.864 | 42.365 | 6.808 | 6.808 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 256 | SER | 0 | 0.023 | -0.011 | 37.135 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 257 | LEU | 0 | -0.016 | -0.005 | 37.715 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 258 | LEU | 0 | -0.017 | -0.011 | 39.795 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 259 | ALA | 0 | -0.053 | -0.025 | 38.931 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 260 | GLY | 0 | -0.014 | -0.014 | 37.457 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 261 | VAL | 0 | 0.010 | -0.002 | 33.110 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 262 | ASP | -1 | -0.766 | -0.841 | 30.262 | -9.831 | -9.831 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 263 | THR | 0 | -0.059 | -0.043 | 28.466 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 264 | ILE | 0 | 0.010 | 0.016 | 31.707 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 265 | GLU | -1 | -0.715 | -0.849 | 29.615 | -10.463 | -10.463 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 266 | HIS | 0 | 0.010 | 0.010 | 32.338 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 267 | GLY | 0 | 0.025 | 0.010 | 35.248 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 268 | SER | 0 | -0.043 | -0.028 | 38.111 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 269 | VAL | 0 | -0.002 | -0.004 | 41.835 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 270 | LEU | 0 | -0.024 | -0.011 | 40.663 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 271 | ASP | -1 | -0.816 | -0.907 | 45.135 | -6.478 | -6.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 272 | ASP | -1 | -0.874 | -0.960 | 46.455 | -6.505 | -6.505 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 273 | GLU | -1 | -0.894 | -0.896 | 47.440 | -6.522 | -6.522 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 274 | LEU | 0 | -0.010 | -0.009 | 43.313 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 275 | ILE | 0 | 0.000 | -0.002 | 42.631 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 276 | GLY | 0 | -0.031 | -0.019 | 42.723 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 277 | MET | 0 | -0.017 | -0.017 | 41.572 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 278 | PHE | 0 | -0.007 | -0.001 | 36.303 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 279 | ARG | 1 | 0.825 | 0.906 | 38.310 | 7.039 | 7.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 280 | HIS | 0 | -0.034 | -0.016 | 39.608 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 281 | ASN | 0 | 0.005 | -0.013 | 37.827 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 282 | PRO | 0 | -0.039 | -0.024 | 38.452 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 283 | ASN | 0 | -0.024 | 0.003 | 38.782 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 284 | ALA | 0 | -0.005 | 0.010 | 34.415 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 285 | LEU | 0 | -0.052 | -0.020 | 28.211 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 286 | ARG | 1 | 0.836 | 0.896 | 26.957 | 10.806 | 10.806 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 287 | GLY | 0 | 0.000 | 0.010 | 33.289 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 288 | TYR | 0 | -0.026 | 0.002 | 30.110 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 289 | SER | 0 | -0.002 | -0.009 | 34.307 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 290 | ALA | 0 | -0.031 | -0.016 | 31.363 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 291 | LEU | 0 | -0.004 | 0.002 | 33.461 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 292 | ILE | 0 | -0.001 | -0.002 | 28.274 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 293 | PRO | 0 | 0.033 | 0.010 | 31.360 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 294 | THR | 0 | -0.024 | -0.006 | 29.582 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 295 | LEU | 0 | 0.018 | -0.004 | 31.809 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 296 | SER | 0 | -0.044 | -0.069 | 29.890 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 297 | ALA | 0 | -0.023 | -0.007 | 30.941 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 298 | GLY | 0 | -0.003 | -0.006 | 32.460 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 299 | LEU | 0 | 0.006 | 0.009 | 36.063 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 300 | PRO | 0 | 0.054 | 0.032 | 33.507 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 301 | LEU | 0 | 0.008 | 0.004 | 36.573 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 302 | THR | 0 | -0.101 | -0.062 | 39.051 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 303 | LEU | 0 | -0.038 | -0.016 | 38.521 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 304 | LEU | 0 | -0.001 | 0.014 | 36.165 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 305 | GLY | 0 | 0.031 | 0.028 | 40.838 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 306 | GLN | 0 | -0.066 | -0.053 | 42.021 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 307 | ASP | -1 | -0.946 | -0.972 | 43.304 | -7.097 | -7.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 308 | VAL | 0 | -0.020 | -0.002 | 37.815 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 309 | THR | 0 | -0.015 | -0.032 | 37.901 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 310 | GLY | 0 | -0.030 | -0.005 | 39.057 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 311 | ILE | 0 | -0.056 | -0.008 | 40.119 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 312 | THR | 0 | 0.015 | -0.023 | 42.734 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 313 | ASP | -1 | -0.843 | -0.921 | 46.058 | -6.346 | -6.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 314 | ILE | 0 | -0.015 | -0.014 | 47.325 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 315 | GLN | 0 | 0.062 | 0.057 | 41.598 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 316 | LEU | 0 | 0.017 | 0.029 | 43.565 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 317 | GLU | -1 | -0.889 | -0.940 | 44.979 | -6.355 | -6.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 318 | ASN | 0 | -0.071 | -0.043 | 44.143 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 319 | SER | 0 | 0.033 | 0.001 | 41.050 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 320 | LYS | 1 | 0.875 | 0.941 | 42.345 | 6.704 | 6.704 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 321 | ASN | 0 | -0.056 | -0.029 | 44.860 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 322 | VAL | 0 | -0.003 | 0.008 | 39.709 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 323 | VAL | 0 | 0.007 | 0.000 | 38.753 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 324 | GLY | 0 | 0.002 | 0.008 | 41.104 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 325 | GLY | 0 | -0.015 | -0.011 | 43.429 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 326 | MET | 0 | -0.036 | -0.003 | 35.430 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 327 | VAL | 0 | 0.002 | 0.003 | 39.298 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 328 | SER | 0 | -0.033 | -0.013 | 40.794 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 329 | GLY | 0 | 0.067 | 0.032 | 41.179 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 330 | ALA | 0 | 0.004 | 0.001 | 37.188 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 331 | ARG | 1 | 0.815 | 0.879 | 38.834 | 6.868 | 6.868 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 332 | GLN | 0 | -0.020 | -0.013 | 41.599 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 333 | ALA | 0 | 0.040 | 0.018 | 38.313 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 334 | HIS | 1 | 0.824 | 0.936 | 37.171 | 8.139 | 8.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 335 | GLU | -1 | -0.835 | -0.884 | 39.575 | -6.746 | -6.746 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 336 | ALA | 0 | -0.043 | -0.017 | 42.326 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 337 | GLY | 0 | -0.001 | 0.006 | 39.524 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 338 | LEU | 0 | -0.041 | -0.015 | 37.500 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 339 | MET | 0 | -0.024 | -0.006 | 30.695 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 340 | ILE | 0 | 0.001 | 0.003 | 32.595 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 341 | GLY | 0 | 0.031 | 0.009 | 28.581 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 342 | VAL | 0 | -0.018 | 0.000 | 25.543 | 0.293 | 0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 343 | GLY | 0 | 0.047 | 0.006 | 25.712 | -0.590 | -0.590 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 344 | THR | 0 | -0.022 | -0.007 | 25.605 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 345 | ASP | -1 | -0.786 | -0.888 | 26.853 | -10.026 | -10.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 346 | THR | 0 | -0.021 | -0.038 | 21.946 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 347 | GLY | 0 | -0.001 | 0.001 | 24.730 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 348 | MET | 0 | 0.037 | 0.024 | 25.287 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 349 | THR | 0 | -0.011 | -0.012 | 28.575 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 350 | PHE | 0 | 0.016 | 0.005 | 30.484 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 351 | VAL | 0 | -0.008 | 0.011 | 26.399 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 352 | PRO | 0 | 0.026 | 0.015 | 25.116 | -0.452 | -0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 353 | GLN | 0 | 0.019 | -0.001 | 19.747 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 354 | TYR | 0 | -0.044 | -0.063 | 20.469 | -0.529 | -0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 355 | ALA | 0 | -0.012 | -0.007 | 21.638 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 356 | THR | 0 | 0.028 | 0.016 | 21.801 | 0.442 | 0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 357 | TRP | 0 | -0.008 | -0.005 | 24.522 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 358 | ARG | 1 | 0.892 | 0.940 | 26.079 | 9.861 | 9.861 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 359 | GLU | -1 | -0.724 | -0.839 | 28.514 | -9.510 | -9.510 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 360 | LEU | 0 | -0.042 | -0.015 | 26.595 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 361 | GLU | -1 | -0.847 | -0.933 | 30.771 | -9.083 | -9.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 362 | LEU | 0 | -0.021 | 0.009 | 32.562 | 0.343 | 0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 363 | LEU | 0 | 0.008 | -0.011 | 31.300 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 364 | VAL | 0 | -0.065 | -0.033 | 34.378 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 365 | ALA | 0 | -0.031 | -0.014 | 36.777 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 366 | TYR | 0 | -0.012 | -0.001 | 37.929 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 367 | ALA | 0 | -0.026 | -0.011 | 37.129 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 368 | GLY | 0 | -0.009 | 0.000 | 39.259 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 369 | PHE | 0 | -0.045 | -0.033 | 33.486 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 370 | SER | 0 | 0.004 | -0.020 | 36.460 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 371 | PRO | 0 | 0.066 | 0.003 | 32.597 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 372 | ALA | 0 | 0.022 | 0.018 | 31.327 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 373 | GLU | -1 | -0.814 | -0.891 | 31.103 | -8.618 | -8.618 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 374 | ALA | 0 | 0.021 | 0.023 | 31.252 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 375 | LEU | 0 | 0.020 | -0.005 | 26.131 | -0.395 | -0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 376 | HIS | 0 | -0.024 | 0.006 | 26.603 | -0.548 | -0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 377 | ALA | 0 | 0.014 | 0.000 | 27.774 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 378 | ALA | 0 | 0.004 | -0.003 | 24.902 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 379 | THR | 0 | -0.037 | -0.033 | 22.086 | -0.546 | -0.546 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 380 | ALA | 0 | 0.047 | 0.026 | 23.790 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 381 | VAL | 0 | -0.012 | 0.004 | 25.412 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 382 | ASN | 0 | 0.052 | 0.007 | 23.792 | 0.373 | 0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 383 | ALA | 0 | -0.008 | 0.004 | 22.078 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 384 | SER | 0 | -0.042 | -0.026 | 23.343 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 385 | ILE | 0 | -0.020 | -0.002 | 26.635 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 386 | LEU | 0 | -0.031 | -0.021 | 21.229 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 387 | GLY | 0 | -0.008 | 0.011 | 23.247 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 388 | VAL | 0 | -0.002 | -0.002 | 18.871 | -0.332 | -0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 389 | ASP | -1 | -0.863 | -0.931 | 20.670 | -12.799 | -12.799 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 390 | ALA | 0 | 0.002 | 0.004 | 22.094 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 391 | GLU | -1 | -0.895 | -0.950 | 15.676 | -19.053 | -19.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 392 | THR | 0 | -0.037 | -0.046 | 16.125 | -0.585 | -0.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 393 | GLY | 0 | 0.043 | 0.024 | 18.665 | 0.758 | 0.758 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 394 | SER | 0 | -0.062 | -0.076 | 20.722 | 0.471 | 0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 395 | LEU | 0 | -0.019 | -0.001 | 18.959 | -0.608 | -0.608 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 396 | GLU | -1 | -0.858 | -0.909 | 20.846 | -11.527 | -11.527 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 397 | VAL | 0 | 0.003 | -0.009 | 20.207 | -0.669 | -0.669 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 398 | GLY | 0 | -0.018 | 0.001 | 18.894 | 0.448 | 0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 399 | LYS | 1 | 0.828 | 0.930 | 18.095 | 12.966 | 12.966 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 400 | SER | 0 | 0.023 | 0.010 | 12.314 | -0.973 | -0.973 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 401 | ALA | 0 | -0.001 | -0.006 | 11.737 | 1.118 | 1.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 402 | ASP | -1 | -0.793 | -0.854 | 12.042 | -23.048 | -23.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 403 | LEU | 0 | -0.045 | -0.017 | 13.625 | 1.605 | 1.605 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 404 | LEU | 0 | 0.016 | 0.019 | 14.940 | -0.953 | -0.953 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 405 | VAL | 0 | -0.010 | -0.005 | 16.645 | 0.872 | 0.872 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 406 | LEU | 0 | 0.031 | 0.015 | 19.245 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 407 | ASN | 0 | 0.010 | -0.022 | 22.539 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 408 | ALA | 0 | 0.006 | 0.012 | 25.222 | 0.438 | 0.438 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 409 | ASN | 0 | 0.010 | -0.020 | 26.777 | -0.676 | -0.676 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 410 | PRO | 0 | 0.016 | 0.016 | 25.866 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 411 | LEU | 0 | -0.053 | -0.035 | 28.862 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 412 | ASP | -1 | -0.924 | -0.943 | 31.868 | -8.758 | -8.758 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 413 | ASP | -1 | -0.870 | -0.942 | 31.992 | -9.067 | -9.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 414 | LEU | 0 | 0.026 | 0.012 | 29.597 | -0.375 | -0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 415 | ARG | 1 | 0.850 | 0.909 | 28.420 | 9.162 | 9.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 416 | ALA | 0 | -0.070 | -0.035 | 27.029 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 417 | LEU | 0 | -0.036 | -0.032 | 23.656 | -0.506 | -0.506 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 418 | GLU | -1 | -0.838 | -0.883 | 23.368 | -11.104 | -11.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 419 | HIS | 0 | -0.068 | -0.045 | 22.902 | -0.792 | -0.792 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 420 | PRO | 0 | -0.001 | 0.004 | 18.622 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 421 | ALA | 0 | -0.071 | -0.032 | 19.908 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 422 | LEU | 0 | -0.027 | -0.019 | 12.492 | -0.384 | -0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 423 | VAL | 0 | 0.010 | 0.026 | 13.307 | 0.747 | 0.747 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 424 | ILE | 0 | -0.043 | -0.016 | 9.758 | -1.399 | -1.399 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 425 | ALA | 0 | 0.055 | 0.032 | 9.062 | 1.960 | 1.960 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 426 | ALA | 0 | 0.017 | 0.003 | 8.095 | -3.579 | -3.579 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 427 | GLY | 0 | -0.012 | -0.005 | 8.313 | -2.190 | -2.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 429 | PRO | 0 | -0.016 | -0.015 | 6.216 | 2.532 | 2.532 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 430 | VAL | 0 | 0.017 | 0.011 | 7.782 | -2.763 | -2.763 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 431 | TRP | 0 | 0.002 | 0.014 | 7.595 | 3.335 | 3.335 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 432 | ARG | 1 | 0.842 | 0.902 | 10.725 | 21.652 | 21.652 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 433 | PRO | 0 | -0.024 | -0.007 | 13.428 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 434 | GLY | 0 | 0.070 | 0.042 | 16.567 | 0.656 | 0.656 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 435 | PRO | 0 | -0.018 | 0.012 | 17.800 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 436 | LYS | 1 | 0.876 | 0.923 | 18.729 | 14.593 | 14.593 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 437 | ARG | 1 | 0.880 | 0.941 | 20.898 | 12.421 | 12.421 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 438 | PHE | 0 | -0.023 | -0.010 | 23.508 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 439 | ALA | 0 | 0.017 | 0.004 | 27.502 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 440 | ASP | -1 | -0.885 | -0.942 | 30.231 | -9.453 | -9.453 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 441 | ILE | 0 | 0.031 | 0.015 | 28.431 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 442 | ASP | -1 | -0.813 | -0.891 | 27.441 | -10.928 | -10.928 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 443 | ALA | 0 | -0.001 | -0.001 | 30.736 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 444 | LEU | 0 | -0.003 | 0.000 | 34.320 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 445 | LEU | 0 | -0.032 | -0.018 | 30.330 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 446 | ASP | -1 | -0.823 | -0.890 | 32.785 | -9.300 | -9.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 447 | GLU | -1 | -1.022 | -0.998 | 35.249 | -7.316 | -7.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 448 | ALA | 0 | -0.020 | -0.014 | 36.998 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 449 | TYR | 0 | -0.063 | -0.053 | 32.513 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 450 | ALA | -1 | -0.961 | -0.950 | 37.695 | -7.477 | -7.477 | 0.000 | 0.000 | 0.000 | 0.000 |