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: 7NM1K
Calculation Name: 3PBL-A-Xray547
Preferred Name: Dopamine D3 receptor
Target Type: SINGLE PROTEIN
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 3PBL
Chain ID: A
ChEMBL ID: CHEMBL234
UniProt ID: P35462
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 | 430 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -7075166.200025 |
|---|---|
| FMO2-HF: Nuclear repulsion | 6904005.832349 |
| FMO2-HF: Total energy | -171160.367676 |
| FMO2-MP2: Total energy | -171652.252683 |
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:32:TYR)
Summations of interaction energy for
fragment #1(A:32:TYR)
| 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. |
| -94.982 | -78.809 | 22.967 | -18.499 | -20.641 | -0.184 |
Interaction energy analysis for fragmet #1(A:32:TYR)
| 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 | 34 | LEU | 0 | 0.079 | 0.026 | 3.852 | 5.260 | 6.809 | -0.013 | -0.687 | -0.848 | 0.000 |
| 4 | A | 35 | SER | 0 | -0.019 | -0.009 | 2.441 | 0.681 | 1.822 | 0.459 | -0.440 | -1.160 | 0.000 |
| 5 | A | 36 | TYR | 0 | 0.062 | 0.031 | 2.358 | 8.691 | 10.329 | 1.386 | -0.837 | -2.187 | -0.004 |
| 6 | A | 37 | CYS | 0 | 0.001 | 0.010 | 5.169 | 4.014 | 4.064 | -0.001 | -0.003 | -0.046 | 0.000 |
| 59 | A | 90 | GLU | -1 | -0.773 | -0.872 | 1.689 | -148.485 | -143.282 | 18.165 | -13.867 | -9.501 | -0.177 |
| 60 | A | 91 | VAL | 0 | -0.076 | -0.024 | 5.040 | -3.263 | -3.224 | -0.001 | -0.003 | -0.036 | 0.000 |
| 393 | A | 363 | GLU | -1 | -0.872 | -0.929 | 4.038 | -41.341 | -41.121 | -0.001 | -0.017 | -0.202 | 0.000 |
| 394 | A | 364 | LEU | 0 | -0.025 | -0.003 | 3.188 | -7.773 | -6.709 | 0.020 | -0.594 | -0.490 | -0.005 |
| 396 | A | 366 | SER | 0 | 0.015 | 0.005 | 2.316 | -1.022 | -0.635 | 2.063 | -0.761 | -1.689 | -0.003 |
| 397 | A | 367 | ALA | 0 | -0.036 | -0.009 | 2.542 | -1.825 | 0.532 | 0.709 | -0.872 | -2.195 | 0.004 |
| 398 | A | 368 | THR | 0 | -0.045 | -0.040 | 3.656 | 2.290 | 2.647 | 0.057 | -0.003 | -0.410 | 0.002 |
| 400 | A | 370 | TRP | 0 | -0.040 | -0.005 | 3.803 | 0.187 | 2.355 | 0.124 | -0.415 | -1.877 | -0.001 |
| 7 | A | 38 | ALA | 0 | 0.008 | 0.002 | 7.786 | 3.128 | 3.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 39 | LEU | 0 | -0.013 | -0.002 | 7.065 | 2.585 | 2.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 40 | ILE | 0 | 0.037 | 0.016 | 8.979 | 2.322 | 2.322 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 41 | LEU | 0 | 0.008 | 0.005 | 11.117 | 2.051 | 2.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 42 | ALA | 0 | -0.017 | -0.002 | 12.005 | 1.546 | 1.546 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 43 | ILE | 0 | -0.019 | -0.005 | 11.163 | 1.525 | 1.525 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 44 | VAL | 0 | 0.027 | 0.006 | 14.639 | 1.331 | 1.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 45 | PHE | 0 | 0.005 | 0.009 | 16.795 | 1.059 | 1.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 46 | GLY | 0 | 0.029 | 0.011 | 17.636 | 0.826 | 0.826 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 47 | ASN | 0 | -0.017 | -0.046 | 17.184 | 1.370 | 1.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 48 | GLY | 0 | 0.061 | 0.041 | 20.404 | 0.639 | 0.639 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 49 | LEU | 0 | -0.030 | -0.008 | 22.116 | 0.720 | 0.720 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 50 | VAL | 0 | -0.024 | -0.014 | 22.486 | 0.601 | 0.601 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 51 | CYS | 0 | -0.031 | -0.014 | 23.802 | 0.547 | 0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 52 | MET | 0 | 0.009 | 0.001 | 26.406 | 0.574 | 0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 53 | ALA | 0 | -0.017 | -0.005 | 27.875 | 0.446 | 0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 54 | VAL | 0 | -0.035 | -0.029 | 29.027 | 0.393 | 0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 55 | LEU | 0 | -0.037 | -0.015 | 29.434 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 56 | LYS | 1 | 0.941 | 0.982 | 32.602 | 8.830 | 8.830 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 57 | GLU | -1 | -0.873 | -0.917 | 33.624 | -8.093 | -8.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 58 | ARG | 1 | 0.988 | 0.982 | 35.317 | 7.084 | 7.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 59 | ALA | 0 | -0.056 | -0.023 | 36.971 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 60 | LEU | 0 | -0.013 | -0.001 | 30.624 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 61 | GLN | 0 | 0.034 | 0.036 | 33.533 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 62 | THR | 0 | -0.006 | -0.010 | 34.472 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 63 | THR | 0 | 0.021 | -0.004 | 34.236 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 64 | THR | 0 | -0.029 | -0.035 | 30.346 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 65 | ASN | 0 | -0.021 | -0.016 | 29.924 | -0.496 | -0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 66 | TYR | 0 | 0.031 | 0.014 | 29.580 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 67 | LEU | 0 | -0.010 | -0.002 | 29.382 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 68 | VAL | 0 | -0.012 | 0.001 | 24.917 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 69 | VAL | 0 | 0.001 | 0.003 | 25.041 | -0.429 | -0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 70 | SER | 0 | -0.046 | -0.042 | 25.306 | -0.405 | -0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 71 | LEU | 0 | -0.020 | -0.007 | 20.939 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 72 | ALA | 0 | 0.058 | 0.019 | 20.967 | -0.558 | -0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 73 | VAL | 0 | -0.020 | -0.010 | 20.786 | -0.486 | -0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 74 | ALA | 0 | 0.008 | 0.004 | 20.473 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 75 | ASP | -1 | -0.788 | -0.863 | 16.834 | -16.634 | -16.634 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 76 | LEU | 0 | -0.033 | -0.028 | 16.265 | -0.963 | -0.963 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 77 | LEU | 0 | 0.002 | 0.013 | 17.715 | -0.462 | -0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 78 | VAL | 0 | 0.033 | 0.020 | 12.801 | -0.548 | -0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 79 | ALA | 0 | 0.006 | -0.007 | 12.766 | -1.178 | -1.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 80 | THR | 0 | -0.055 | -0.046 | 13.812 | -0.461 | -0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 81 | LEU | 0 | -0.029 | -0.014 | 16.492 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 82 | VAL | 0 | -0.021 | 0.004 | 12.255 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 83 | MET | 0 | 0.011 | 0.002 | 8.173 | -0.634 | -0.634 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 84 | PRO | 0 | -0.001 | 0.003 | 9.310 | -2.944 | -2.944 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 85 | TRP | 0 | -0.002 | 0.005 | 10.933 | -1.253 | -1.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 86 | VAL | 0 | -0.003 | 0.011 | 5.700 | -0.756 | -0.756 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 87 | VAL | 0 | -0.011 | -0.018 | 6.232 | -4.517 | -4.517 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 88 | TYR | 0 | -0.020 | -0.012 | 7.294 | -2.252 | -2.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 89 | LEU | 0 | -0.014 | -0.014 | 8.846 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 92 | THR | 0 | -0.039 | -0.020 | 7.421 | 1.963 | 1.963 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 93 | GLY | 0 | 0.008 | 0.005 | 7.817 | -3.655 | -3.655 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 94 | GLY | 0 | -0.004 | 0.004 | 8.761 | 1.529 | 1.529 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 95 | VAL | 0 | -0.052 | -0.025 | 10.165 | 2.584 | 2.584 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 96 | TRP | 0 | -0.002 | -0.010 | 13.097 | -1.226 | -1.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 97 | ASN | 0 | -0.001 | -0.017 | 15.462 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 98 | PHE | 0 | 0.018 | 0.022 | 15.464 | 1.228 | 1.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 99 | SER | 0 | 0.023 | 0.002 | 19.913 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 100 | ARG | 1 | 0.900 | 0.937 | 19.324 | 14.861 | 14.861 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 101 | ILE | 0 | 0.081 | 0.051 | 21.928 | -0.396 | -0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 102 | CYS | 0 | -0.038 | -0.019 | 18.657 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 103 | CYS | 0 | -0.049 | 0.018 | 14.743 | 0.521 | 0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 104 | ASP | -1 | -0.787 | -0.903 | 18.478 | -14.197 | -14.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 105 | VAL | 0 | -0.043 | -0.021 | 20.232 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 106 | PHE | 0 | 0.005 | 0.002 | 11.613 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 107 | VAL | 0 | 0.048 | 0.013 | 15.706 | -0.385 | -0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 108 | THR | 0 | -0.051 | -0.027 | 17.364 | 0.380 | 0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 109 | LEU | 0 | 0.002 | -0.016 | 18.294 | 0.373 | 0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 110 | ASP | -1 | -0.835 | -0.885 | 13.494 | -21.045 | -21.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 111 | VAL | 0 | 0.023 | 0.016 | 16.258 | 0.310 | 0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 112 | MET | 0 | -0.014 | 0.025 | 19.038 | 0.680 | 0.680 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 113 | MET | 0 | 0.006 | 0.005 | 17.552 | 0.837 | 0.837 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 114 | CYS | 0 | -0.005 | 0.027 | 16.690 | 0.668 | 0.668 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 115 | THR | 0 | 0.004 | -0.014 | 18.703 | 0.660 | 0.660 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 116 | ALA | 0 | 0.028 | 0.001 | 22.379 | 0.577 | 0.577 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 117 | SER | 0 | -0.034 | -0.025 | 19.676 | 0.451 | 0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 118 | ILE | 0 | -0.006 | 0.008 | 21.437 | 0.541 | 0.541 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 119 | TRP | 0 | 0.031 | 0.000 | 23.120 | 0.894 | 0.894 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 120 | ASN | 0 | 0.016 | 0.026 | 24.682 | 0.961 | 0.961 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 121 | LEU | 0 | 0.004 | 0.013 | 21.555 | 0.484 | 0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 122 | CYS | 0 | -0.053 | -0.001 | 25.849 | 0.556 | 0.556 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 123 | ALA | 0 | 0.014 | 0.005 | 28.714 | 0.417 | 0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 124 | ILE | 0 | 0.013 | -0.004 | 26.492 | 0.427 | 0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 125 | SER | 0 | -0.005 | -0.017 | 28.241 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 126 | ILE | 0 | 0.000 | -0.003 | 30.737 | 0.368 | 0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 127 | ASP | -1 | -0.747 | -0.820 | 33.085 | -8.384 | -8.384 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 128 | ARG | 1 | 0.792 | 0.868 | 31.223 | 8.990 | 8.990 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 129 | TYR | 0 | 0.026 | 0.014 | 34.352 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 130 | THR | 0 | -0.078 | -0.049 | 36.431 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 131 | ALA | 0 | 0.001 | 0.005 | 36.885 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 132 | VAL | 0 | -0.032 | -0.025 | 36.032 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 133 | VAL | 0 | -0.030 | -0.013 | 39.181 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 134 | MET | 0 | -0.044 | -0.020 | 41.803 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 135 | PRO | 0 | 0.027 | 0.033 | 42.205 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 136 | VAL | 0 | 0.006 | -0.013 | 43.324 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 137 | HIS | 0 | -0.013 | -0.004 | 44.940 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 138 | TYR | 0 | -0.021 | -0.025 | 36.231 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 139 | GLN | 0 | -0.004 | -0.004 | 42.666 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 140 | HIS | 0 | -0.004 | 0.004 | 44.005 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 141 | GLY | 0 | -0.031 | -0.014 | 44.659 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 142 | THR | 0 | -0.023 | -0.026 | 39.218 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 143 | GLY | 0 | -0.019 | 0.008 | 42.135 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 144 | GLN | 0 | 0.004 | -0.012 | 44.364 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 145 | SER | 0 | 0.022 | 0.023 | 44.282 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 146 | SER | 0 | -0.011 | -0.016 | 39.948 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 147 | CYS | 0 | 0.014 | 0.010 | 38.812 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 148 | ARG | 1 | 1.022 | 0.996 | 38.905 | 6.686 | 6.686 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 149 | ARG | 1 | 0.934 | 0.985 | 39.139 | 7.555 | 7.555 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 150 | VAL | 0 | 0.048 | 0.019 | 34.130 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 151 | ALA | 0 | 0.041 | 0.019 | 34.847 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 152 | LEU | 0 | 0.004 | 0.021 | 35.351 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 153 | MET | 0 | -0.042 | -0.026 | 33.750 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 154 | ILE | 0 | 0.042 | 0.020 | 29.754 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 155 | THR | 0 | -0.016 | -0.020 | 30.877 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 156 | ALA | 0 | -0.020 | -0.011 | 32.262 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 157 | VAL | 0 | -0.009 | 0.003 | 27.003 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 158 | TRP | 0 | 0.014 | -0.007 | 22.661 | -0.335 | -0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 159 | VAL | 0 | -0.019 | -0.005 | 28.176 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 160 | LEU | 0 | -0.011 | 0.005 | 28.499 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 161 | ALA | 0 | 0.015 | 0.003 | 24.299 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 162 | PHE | 0 | 0.008 | 0.011 | 25.142 | -0.375 | -0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 163 | ALA | 0 | -0.003 | -0.009 | 26.927 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 164 | VAL | 0 | 0.007 | 0.002 | 24.513 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 165 | SER | 0 | 0.012 | -0.012 | 22.572 | -0.426 | -0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 166 | CYS | 0 | -0.072 | -0.028 | 24.294 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 167 | PRO | 0 | 0.033 | 0.008 | 26.462 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 168 | LEU | 0 | -0.037 | -0.006 | 20.701 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 169 | LEU | 0 | 0.012 | 0.004 | 24.006 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 170 | PHE | 0 | -0.073 | -0.033 | 25.652 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 171 | GLY | 0 | 0.048 | 0.030 | 27.131 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 172 | PHE | 0 | -0.019 | -0.017 | 25.960 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 173 | ASN | 0 | -0.073 | -0.047 | 19.429 | -0.668 | -0.668 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 174 | THR | 0 | -0.018 | -0.009 | 22.666 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 175 | THR | 0 | -0.022 | -0.016 | 18.626 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 176 | GLY | 0 | -0.014 | -0.006 | 21.227 | 0.501 | 0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 177 | ASP | -1 | -0.767 | -0.867 | 19.653 | -15.568 | -15.568 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 178 | PRO | 0 | -0.032 | 0.000 | 20.360 | -0.461 | -0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 179 | THR | 0 | -0.032 | -0.029 | 17.275 | -0.603 | -0.603 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 180 | VAL | 0 | 0.063 | 0.034 | 15.091 | -1.497 | -1.497 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 182 | SER | 0 | 0.012 | -0.002 | 13.530 | -1.420 | -1.420 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 183 | ILE | 0 | 0.042 | 0.019 | 15.379 | 1.091 | 1.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 184 | SER | 0 | 0.021 | 0.003 | 17.712 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 185 | ASN | 0 | -0.011 | 0.003 | 19.283 | 0.699 | 0.699 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 186 | PRO | 0 | 0.064 | 0.018 | 22.416 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 187 | ASP | -1 | -0.856 | -0.925 | 23.599 | -10.796 | -10.796 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 188 | PHE | 0 | -0.004 | -0.020 | 21.650 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 189 | VAL | 0 | 0.017 | 0.015 | 19.081 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 190 | ILE | 0 | 0.006 | 0.020 | 21.632 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 191 | TYR | 0 | -0.002 | 0.005 | 24.433 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 192 | SER | 0 | -0.011 | 0.000 | 21.674 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 193 | SER | 0 | -0.009 | -0.015 | 20.922 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 194 | VAL | 0 | -0.006 | -0.006 | 22.058 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 195 | VAL | 0 | -0.014 | -0.012 | 25.624 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 196 | SER | 0 | -0.002 | -0.006 | 21.900 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 197 | PHE | 0 | -0.010 | 0.000 | 18.726 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 198 | TYR | 0 | 0.015 | -0.019 | 19.283 | 0.424 | 0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 199 | LEU | 0 | -0.005 | 0.013 | 24.466 | 0.427 | 0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 200 | PRO | 0 | -0.004 | 0.004 | 24.898 | 0.407 | 0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 201 | PHE | 0 | 0.042 | 0.031 | 23.342 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 202 | GLY | 0 | 0.043 | 0.023 | 25.418 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 203 | VAL | 0 | -0.035 | -0.023 | 28.624 | 0.362 | 0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 204 | THR | 0 | -0.021 | -0.023 | 26.350 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 205 | VAL | 0 | 0.031 | 0.026 | 26.301 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 206 | LEU | 0 | 0.004 | 0.003 | 28.872 | 0.331 | 0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 207 | VAL | 0 | -0.040 | -0.014 | 31.787 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 208 | TYR | 0 | 0.008 | -0.030 | 28.712 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 209 | ALA | 0 | 0.012 | 0.022 | 31.590 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 210 | ARG | 1 | 0.927 | 0.966 | 33.500 | 7.645 | 7.645 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 211 | ILE | 0 | 0.012 | 0.006 | 32.567 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 212 | TYR | 0 | 0.014 | 0.006 | 33.103 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 213 | VAL | 0 | -0.012 | -0.012 | 35.152 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 214 | VAL | 0 | -0.017 | -0.012 | 38.530 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 215 | LEU | 0 | -0.021 | -0.011 | 35.452 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 216 | LYS | 1 | 0.959 | 0.999 | 37.529 | 7.427 | 7.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 217 | GLN | 0 | -0.023 | -0.006 | 39.815 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 218 | ARG | 1 | 0.868 | 0.936 | 37.660 | 7.437 | 7.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 219 | ARG | 1 | 0.963 | 0.986 | 44.689 | 6.498 | 6.498 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 220 | ARG | 1 | 0.966 | 0.983 | 48.275 | 5.450 | 5.450 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 221 | LYS | 1 | 0.899 | 0.951 | 47.415 | 6.298 | 6.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 1002 | ASN | 0 | 0.007 | -0.012 | 52.531 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 1003 | ILE | 0 | 0.085 | 0.035 | 56.118 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 1004 | PHE | 0 | 0.040 | 0.023 | 57.650 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 1005 | GLU | -1 | -0.896 | -0.963 | 51.370 | -5.929 | -5.929 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 1006 | MET | 0 | -0.117 | -0.017 | 53.767 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 1007 | LEU | 0 | 0.040 | 0.019 | 55.261 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 1008 | ARG | 1 | 0.941 | 0.991 | 51.889 | 5.797 | 5.797 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 1009 | ILE | 0 | -0.066 | -0.040 | 49.895 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 1010 | ASP | -1 | -0.762 | -0.844 | 53.124 | -5.643 | -5.643 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 1011 | GLU | -1 | -0.809 | -0.883 | 55.845 | -5.048 | -5.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 1012 | GLY | 0 | -0.038 | -0.002 | 54.996 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 1013 | LEU | 0 | -0.007 | -0.022 | 55.712 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 1014 | ARG | 1 | 0.881 | 0.948 | 56.456 | 5.299 | 5.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 1015 | LEU | 0 | 0.048 | 0.025 | 57.630 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 1016 | LYS | 1 | 0.970 | 0.998 | 58.358 | 5.378 | 5.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 1017 | ILE | 0 | 0.012 | 0.012 | 62.888 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 1018 | TYR | 0 | -0.098 | -0.039 | 61.349 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 1019 | LYS | 1 | 0.951 | 0.986 | 64.208 | 4.632 | 4.632 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 1020 | ASP | -1 | -0.775 | -0.892 | 63.466 | -4.809 | -4.809 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 1021 | THR | 0 | -0.064 | -0.063 | 61.537 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 1022 | GLU | -1 | -0.912 | -0.930 | 64.165 | -4.701 | -4.701 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 1023 | GLY | 0 | -0.021 | 0.002 | 67.038 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 1024 | TYR | 0 | -0.017 | -0.020 | 68.293 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 1025 | TYR | 0 | -0.040 | -0.023 | 67.984 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 1026 | THR | 0 | 0.033 | 0.002 | 64.225 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 1027 | ILE | 0 | -0.017 | -0.013 | 63.865 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 1028 | GLY | 0 | 0.043 | 0.020 | 61.476 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 1029 | ILE | 0 | -0.050 | -0.042 | 58.186 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 1030 | GLY | 0 | 0.064 | 0.028 | 60.837 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 1031 | HIS | 1 | 0.841 | 0.919 | 63.122 | 4.613 | 4.613 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 1032 | LEU | 0 | 0.011 | 0.011 | 66.403 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 1033 | LEU | 0 | -0.095 | -0.040 | 68.590 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 1034 | THR | 0 | 0.025 | -0.003 | 71.404 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 1035 | LYS | 1 | 0.933 | 0.976 | 72.763 | 4.236 | 4.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 1036 | SER | 0 | 0.009 | 0.018 | 74.794 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 1037 | PRO | 0 | 0.064 | 0.015 | 74.792 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 1038 | SER | 0 | 0.011 | 0.014 | 75.089 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 1039 | LEU | 0 | 0.056 | 0.020 | 69.767 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 1040 | ASN | 0 | 0.030 | 0.007 | 73.562 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 1041 | ALA | 0 | 0.014 | 0.006 | 76.301 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 1042 | ALA | 0 | 0.000 | -0.002 | 71.227 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 1043 | LYS | 1 | 0.901 | 0.936 | 70.575 | 4.417 | 4.417 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 1044 | SER | 0 | 0.008 | 0.016 | 73.286 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 1045 | GLU | -1 | -0.832 | -0.905 | 74.246 | -4.057 | -4.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 1046 | LEU | 0 | -0.047 | -0.017 | 67.885 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 1047 | ASP | -1 | -0.782 | -0.885 | 71.835 | -4.347 | -4.347 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 1048 | LYS | 1 | 0.832 | 0.908 | 73.692 | 4.008 | 4.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 1049 | ALA | 0 | -0.013 | 0.004 | 71.405 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 1050 | ILE | 0 | -0.073 | -0.033 | 67.348 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 1051 | GLY | 0 | 0.041 | 0.022 | 71.125 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 1052 | ARG | 1 | 0.760 | 0.846 | 66.595 | 4.638 | 4.638 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 1053 | ASN | 0 | 0.025 | 0.021 | 73.128 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 1054 | THR | 0 | -0.024 | -0.050 | 68.585 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 1055 | ASN | 0 | 0.045 | 0.028 | 68.956 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 1056 | GLY | 0 | -0.018 | -0.011 | 68.429 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 1057 | VAL | 0 | -0.048 | -0.027 | 63.554 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 1058 | ILE | 0 | 0.016 | 0.013 | 62.873 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 1059 | THR | 0 | 0.045 | 0.010 | 61.317 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 1060 | LYS | 1 | 0.863 | 0.908 | 53.676 | 5.589 | 5.589 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 1061 | ASP | -1 | -0.830 | -0.922 | 59.277 | -5.181 | -5.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 1062 | GLU | -1 | -0.772 | -0.845 | 61.413 | -4.652 | -4.652 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 1063 | ALA | 0 | -0.008 | -0.014 | 60.678 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 1064 | GLU | -1 | -0.873 | -0.922 | 57.370 | -5.361 | -5.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 1065 | LYS | 1 | 0.900 | 0.954 | 61.726 | 4.503 | 4.503 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 1066 | LEU | 0 | -0.020 | 0.000 | 65.346 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 1067 | PHE | 0 | 0.021 | 0.017 | 59.467 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 1068 | ASN | 0 | 0.010 | -0.015 | 61.993 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 1069 | GLN | 0 | 0.001 | 0.004 | 64.963 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 1070 | ASP | -1 | -0.794 | -0.863 | 66.320 | -4.543 | -4.543 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 1071 | VAL | 0 | -0.048 | -0.023 | 62.915 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 1072 | ASP | -1 | -0.816 | -0.893 | 66.318 | -4.435 | -4.435 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 1073 | ALA | 0 | -0.038 | -0.012 | 69.309 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 1074 | ALA | 0 | 0.016 | 0.009 | 67.688 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 1075 | VAL | 0 | -0.011 | -0.005 | 67.553 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 1076 | ARG | 1 | 0.813 | 0.876 | 70.089 | 4.321 | 4.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 1077 | GLY | 0 | 0.009 | 0.015 | 73.056 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 1078 | ILE | 0 | -0.006 | -0.024 | 68.212 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 1079 | LEU | 0 | -0.045 | -0.036 | 72.310 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 1080 | ARG | 1 | 0.965 | 0.994 | 74.961 | 4.073 | 4.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 1081 | ASN | 0 | -0.025 | -0.017 | 75.120 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 1082 | ALA | 0 | 0.043 | 0.015 | 76.618 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 1083 | LYS | 1 | 0.862 | 0.936 | 75.076 | 4.152 | 4.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 1084 | LEU | 0 | -0.039 | -0.009 | 70.769 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 1085 | LYS | 1 | 0.886 | 0.956 | 72.156 | 4.042 | 4.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 1086 | PRO | 0 | 0.033 | 0.014 | 73.189 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 1087 | VAL | 0 | -0.006 | 0.008 | 68.335 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 1088 | TYR | 0 | 0.068 | 0.027 | 66.671 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 1089 | ASP | -1 | -0.830 | -0.906 | 68.879 | -4.245 | -4.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 1090 | SER | 0 | -0.074 | -0.047 | 69.414 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 1091 | LEU | 0 | -0.029 | -0.013 | 64.140 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 1092 | ASP | -1 | -0.747 | -0.859 | 60.325 | -5.031 | -5.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 1093 | ALA | 0 | -0.003 | -0.027 | 60.489 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 1094 | VAL | 0 | -0.056 | -0.001 | 55.688 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 1095 | ARG | 1 | 0.852 | 0.897 | 57.969 | 5.160 | 5.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 1096 | ARG | 1 | 0.841 | 0.926 | 61.204 | 4.622 | 4.622 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 1097 | ALA | 0 | 0.014 | 0.015 | 59.235 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 1098 | ALA | 0 | 0.006 | -0.001 | 59.278 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 1099 | LEU | 0 | 0.014 | 0.003 | 60.777 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 1100 | ILE | 0 | 0.021 | 0.006 | 63.458 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 1101 | ASN | 0 | -0.025 | -0.037 | 57.801 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 1102 | MET | 0 | -0.018 | -0.005 | 62.125 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 1103 | VAL | 0 | -0.020 | -0.017 | 64.304 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 1104 | PHE | 0 | -0.026 | -0.017 | 63.427 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 1105 | GLN | 0 | 0.015 | 0.024 | 61.421 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 1106 | MET | 0 | -0.046 | -0.022 | 64.632 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 1107 | GLY | 0 | 0.061 | 0.041 | 68.184 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 1108 | GLU | -1 | -0.860 | -0.937 | 70.816 | -4.153 | -4.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 1109 | THR | 0 | 0.020 | -0.006 | 72.666 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 1110 | GLY | 0 | 0.037 | 0.039 | 71.403 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 1111 | VAL | 0 | -0.019 | -0.017 | 67.730 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 1112 | ALA | 0 | 0.025 | 0.009 | 70.202 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 1113 | GLY | 0 | 0.047 | 0.032 | 73.028 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 1114 | PHE | 0 | -0.005 | 0.005 | 65.671 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 1115 | THR | 0 | -0.020 | -0.031 | 70.420 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 1116 | ASN | 0 | -0.005 | 0.001 | 70.131 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 1117 | SER | 0 | 0.055 | 0.007 | 65.985 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 1118 | LEU | 0 | -0.027 | -0.003 | 67.612 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 1119 | ARG | 1 | 0.969 | 0.987 | 69.708 | 4.258 | 4.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 1120 | MET | 0 | -0.055 | -0.014 | 66.339 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 1121 | LEU | 0 | -0.005 | -0.002 | 63.145 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 1122 | GLN | 0 | 0.011 | 0.013 | 66.496 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 1123 | GLN | 0 | -0.044 | -0.026 | 69.409 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 1124 | LYS | 1 | 0.927 | 0.976 | 64.685 | 4.571 | 4.571 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 1125 | ARG | 1 | 0.882 | 0.943 | 63.862 | 4.460 | 4.460 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 1126 | TRP | 0 | 0.023 | 0.000 | 59.649 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 1127 | ASP | -1 | -0.848 | -0.940 | 56.945 | -5.427 | -5.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 1128 | GLU | -1 | -0.853 | -0.913 | 59.884 | -4.701 | -4.701 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 1129 | ALA | 0 | 0.040 | 0.004 | 62.955 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 1130 | ALA | 0 | -0.021 | -0.014 | 58.084 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 1131 | VAL | 0 | 0.007 | -0.006 | 58.793 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 1132 | ASN | 0 | -0.030 | -0.005 | 60.921 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 1133 | LEU | 0 | 0.038 | 0.013 | 61.756 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 1134 | ALA | 0 | -0.014 | 0.000 | 58.963 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 1135 | LYS | 1 | 0.909 | 0.968 | 60.645 | 4.837 | 4.837 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 1136 | SER | 0 | 0.018 | 0.013 | 63.347 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 1137 | ARG | 1 | 0.953 | 0.951 | 63.718 | 4.706 | 4.706 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 1138 | TRP | 0 | 0.042 | -0.007 | 60.710 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 1139 | TYR | 0 | 0.028 | 0.006 | 55.218 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 1140 | ASN | 0 | 0.013 | -0.017 | 59.433 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 1141 | GLN | 0 | 0.012 | 0.038 | 60.553 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 1142 | THR | 0 | -0.026 | 0.003 | 58.285 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 1143 | PRO | 0 | 0.059 | 0.033 | 54.805 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 1144 | ASN | 0 | -0.049 | -0.039 | 51.067 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 1145 | ARG | 1 | 0.830 | 0.911 | 53.465 | 5.137 | 5.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 1146 | ALA | 0 | 0.034 | 0.034 | 55.898 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 1147 | LYS | 1 | 0.969 | 0.975 | 50.067 | 6.044 | 6.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 1148 | ARG | 1 | 0.838 | 0.926 | 50.725 | 5.864 | 5.864 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 1149 | VAL | 0 | 0.034 | 0.037 | 53.877 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 1150 | ILE | 0 | 0.022 | 0.016 | 56.933 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 1151 | THR | 0 | -0.033 | -0.023 | 51.178 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 1152 | THR | 0 | -0.035 | -0.007 | 54.667 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 1153 | PHE | 0 | 0.014 | -0.011 | 56.014 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 1154 | ARG | 1 | 0.905 | 0.975 | 51.628 | 5.766 | 5.766 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 1155 | THR | 0 | -0.017 | -0.017 | 51.897 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 1156 | GLY | 0 | 0.035 | 0.025 | 55.083 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 1157 | THR | 0 | -0.036 | -0.026 | 51.153 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 1158 | TRP | 0 | 0.050 | -0.010 | 50.697 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 1159 | ASP | -1 | -0.865 | -0.931 | 47.421 | -6.321 | -6.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 1160 | ALA | 0 | -0.068 | -0.029 | 47.431 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 1161 | TYR | 0 | -0.049 | -0.062 | 48.997 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 319 | GLY | 0 | 0.004 | 0.012 | 45.680 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 320 | VAL | 0 | 0.022 | 0.014 | 39.000 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 321 | PRO | 0 | 0.029 | 0.007 | 40.719 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 322 | LEU | 0 | 0.010 | -0.003 | 37.860 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 323 | ARG | 1 | 0.997 | 0.996 | 36.481 | 7.555 | 7.555 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 324 | GLU | -1 | -0.778 | -0.875 | 35.327 | -8.205 | -8.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 325 | LYS | 1 | 0.922 | 0.971 | 34.933 | 7.118 | 7.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 326 | LYS | 1 | 0.959 | 0.980 | 32.382 | 8.130 | 8.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 327 | ALA | 0 | 0.040 | 0.029 | 30.828 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 328 | THR | 0 | 0.005 | -0.012 | 30.008 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 329 | GLN | 0 | -0.015 | -0.001 | 28.707 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 330 | MET | 0 | -0.010 | 0.010 | 26.081 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 331 | VAL | 0 | 0.013 | -0.008 | 25.107 | -0.382 | -0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 332 | ALA | 0 | 0.012 | 0.023 | 25.236 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 333 | ILE | 0 | -0.012 | -0.005 | 21.141 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 334 | VAL | 0 | 0.000 | 0.009 | 20.734 | -0.432 | -0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 335 | LEU | 0 | 0.000 | 0.007 | 20.331 | -0.492 | -0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 336 | GLY | 0 | -0.004 | -0.006 | 20.767 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 337 | ALA | 0 | 0.002 | -0.001 | 16.656 | -0.430 | -0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 338 | PHE | 0 | 0.080 | 0.037 | 15.874 | -0.735 | -0.735 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 339 | ILE | 0 | -0.022 | -0.019 | 16.572 | -0.541 | -0.541 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 340 | VAL | 0 | -0.018 | -0.015 | 13.604 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 341 | CYS | 0 | -0.073 | -0.032 | 12.105 | -0.853 | -0.853 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 342 | TRP | 0 | 0.057 | 0.030 | 12.136 | -1.047 | -1.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 343 | LEU | 0 | -0.008 | 0.007 | 14.745 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 344 | PRO | 0 | 0.005 | -0.003 | 10.900 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 345 | PHE | 0 | 0.048 | 0.051 | 10.876 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 346 | PHE | 0 | 0.015 | -0.010 | 12.473 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 347 | LEU | 0 | -0.040 | -0.003 | 14.925 | 0.879 | 0.879 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 348 | THR | 0 | 0.012 | -0.023 | 10.408 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 349 | HIS | 0 | 0.028 | 0.029 | 13.297 | -1.013 | -1.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 350 | VAL | 0 | -0.008 | 0.007 | 14.605 | 0.562 | 0.562 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 351 | LEU | 0 | 0.005 | -0.008 | 15.914 | 0.422 | 0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 352 | ASN | 0 | -0.025 | -0.006 | 13.487 | 0.471 | 0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 353 | THR | 0 | -0.051 | -0.038 | 15.886 | 0.523 | 0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 354 | HIS | 0 | -0.072 | -0.030 | 18.701 | 0.889 | 0.889 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 355 | CYS | 0 | 0.011 | 0.021 | 16.526 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 356 | GLN | 0 | 0.071 | 0.008 | 20.570 | 0.608 | 0.608 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 357 | THR | 0 | -0.073 | -0.024 | 20.347 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 359 | HIS | 0 | -0.026 | -0.001 | 14.176 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 360 | VAL | 0 | -0.020 | -0.015 | 10.891 | -0.629 | -0.629 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 361 | SER | 0 | 0.032 | 0.024 | 8.329 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 362 | PRO | 0 | 0.082 | 0.021 | 7.427 | -0.790 | -0.790 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 365 | TYR | 0 | 0.010 | -0.006 | 5.735 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 369 | THR | 0 | 0.002 | -0.014 | 6.686 | 0.534 | 0.534 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 371 | LEU | 0 | -0.027 | -0.019 | 6.209 | 2.178 | 2.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 372 | GLY | 0 | 0.053 | 0.025 | 7.979 | 1.712 | 1.712 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 373 | TYR | 0 | -0.049 | -0.067 | 7.711 | 0.941 | 0.941 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 374 | VAL | 0 | -0.026 | -0.010 | 7.223 | 1.358 | 1.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 375 | ASN | 0 | 0.031 | 0.008 | 9.901 | 1.956 | 1.956 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 376 | SER | 0 | -0.011 | -0.031 | 13.389 | 0.762 | 0.762 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 377 | ALA | 0 | -0.016 | -0.003 | 12.294 | 0.964 | 0.964 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 378 | LEU | 0 | -0.026 | -0.008 | 12.799 | 0.949 | 0.949 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 379 | ASN | 0 | 0.002 | -0.001 | 15.952 | 1.123 | 1.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 380 | PRO | 0 | 0.021 | 0.004 | 17.790 | 0.789 | 0.789 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 381 | VAL | 0 | 0.047 | 0.043 | 16.643 | 0.695 | 0.695 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 382 | ILE | 0 | 0.009 | 0.024 | 18.580 | 0.777 | 0.777 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 383 | TYR | 0 | 0.007 | -0.019 | 21.735 | 0.620 | 0.620 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 384 | THR | 0 | -0.003 | -0.010 | 22.330 | 0.494 | 0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 385 | THR | 0 | -0.026 | 0.000 | 22.177 | 0.429 | 0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 386 | PHE | 0 | -0.032 | -0.026 | 22.907 | 0.579 | 0.579 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 387 | ASN | 0 | -0.036 | -0.008 | 27.463 | 0.579 | 0.579 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 388 | ILE | 0 | 0.027 | 0.000 | 29.075 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 389 | GLU | -1 | -0.970 | -0.988 | 31.593 | -8.170 | -8.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 390 | PHE | 0 | 0.059 | 0.020 | 27.141 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 391 | ARG | 1 | 0.878 | 0.932 | 27.051 | 9.919 | 9.919 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 392 | LYS | 1 | 0.913 | 0.961 | 28.663 | 8.145 | 8.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 393 | ALA | 0 | 0.031 | 0.015 | 30.288 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 394 | PHE | 0 | 0.016 | -0.008 | 22.769 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 395 | LEU | 0 | 0.010 | 0.004 | 27.825 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 396 | LYS | 1 | 0.841 | 0.912 | 29.515 | 8.481 | 8.481 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 397 | ILE | 0 | -0.031 | -0.014 | 27.874 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 398 | LEU | 0 | -0.015 | -0.006 | 24.892 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 399 | SER | 0 | -0.078 | -0.043 | 28.366 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 400 | CYS | -1 | -0.938 | -0.934 | 31.334 | -8.932 | -8.932 | 0.000 | 0.000 | 0.000 | 0.000 |