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: R4G98
Calculation Name: 1EWF-A-Xray549
Preferred Name:
Target Type:
Ligand Name: 1,2-diacyl-sn-glycero-3-phosphocholine
Ligand 3-letter code: PC1
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1EWF
Chain ID: A
UniProt ID: P17213
Base Structure: X-ray
Registration Date: 2025-10-11
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 | 455 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -7208811.667515 |
|---|---|
| FMO2-HF: Nuclear repulsion | 7031216.990097 |
| FMO2-HF: Total energy | -177594.677418 |
| FMO2-MP2: Total energy | -178111.633731 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:1:VAL)
Summations of interaction energy for
fragment #1(A:1:VAL)
| 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. |
| 39.412 | 43.392 | 5.476 | -4.63 | -4.827 | -0.057 |
Interaction energy analysis for fragmet #1(A:1:VAL)
| frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3 | A | 3 | PRO | 0 | -0.012 | 0.005 | 3.401 | 0.422 | 2.238 | -0.010 | -0.600 | -1.207 | 0.000 |
| 209 | A | 210 | VAL | 0 | -0.032 | -0.021 | 3.794 | 1.330 | 1.500 | 0.001 | -0.032 | -0.139 | 0.000 |
| 210 | A | 211 | ALA | 0 | -0.003 | 0.001 | 3.457 | -9.831 | -9.571 | 0.005 | -0.054 | -0.211 | 0.000 |
| 222 | A | 223 | GLN | 0 | 0.030 | 0.018 | 1.929 | -30.297 | -28.563 | 5.480 | -3.944 | -3.270 | -0.057 |
| 4 | A | 4 | GLY | 0 | 0.059 | 0.051 | 5.415 | 3.655 | 3.655 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 5 | VAL | 0 | -0.018 | 0.005 | 8.782 | 3.237 | 3.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | VAL | 0 | -0.025 | -0.006 | 7.506 | -3.653 | -3.653 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | VAL | 0 | 0.023 | 0.009 | 9.096 | 3.356 | 3.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | ARG | 1 | 0.793 | 0.872 | 10.286 | 24.527 | 24.527 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | ILE | 0 | -0.038 | -0.019 | 12.693 | 1.882 | 1.882 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | SER | 0 | 0.031 | -0.003 | 15.549 | -0.544 | -0.544 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | GLN | 0 | -0.014 | -0.035 | 18.191 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | LYS | 1 | 0.894 | 0.962 | 21.041 | 12.578 | 12.578 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | GLY | 0 | 0.013 | -0.009 | 20.232 | 0.502 | 0.502 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | LEU | 0 | -0.034 | -0.017 | 17.263 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | ASP | -1 | -0.812 | -0.900 | 21.342 | -12.181 | -12.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | TYR | 0 | 0.005 | 0.007 | 24.185 | 0.457 | 0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | ALA | 0 | 0.023 | 0.002 | 21.698 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | SER | 0 | 0.000 | -0.001 | 23.797 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | GLN | 0 | -0.006 | 0.021 | 26.106 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | GLN | 0 | 0.016 | 0.002 | 26.563 | 0.537 | 0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | GLY | 0 | 0.022 | 0.016 | 26.882 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | THR | 0 | -0.025 | -0.031 | 27.700 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | ALA | 0 | 0.018 | 0.009 | 30.885 | 0.387 | 0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | ALA | 0 | -0.005 | 0.003 | 29.894 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | LEU | 0 | 0.048 | 0.021 | 30.573 | 0.373 | 0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | GLN | 0 | 0.050 | 0.018 | 32.694 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | LYS | 1 | 0.858 | 0.929 | 34.976 | 9.236 | 9.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | GLU | 0 | -0.129 | -0.106 | 31.475 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | LEU | 0 | 0.007 | -0.001 | 34.730 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | LYS | 1 | 0.884 | 0.939 | 37.929 | 7.393 | 7.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | ARG | 1 | 0.944 | 0.980 | 35.828 | 8.733 | 8.733 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | ILE | 0 | -0.033 | -0.007 | 38.256 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | LYS | 1 | 0.854 | 0.931 | 41.980 | 6.668 | 6.668 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | ILE | 0 | 0.041 | 0.018 | 45.318 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | PRO | 0 | 0.001 | 0.000 | 46.352 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | ASP | -1 | -0.810 | -0.903 | 49.518 | -5.958 | -5.958 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | TYR | 0 | 0.017 | 0.002 | 48.140 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | SER | 0 | -0.025 | -0.027 | 54.613 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | ASP | -1 | -0.768 | -0.850 | 58.060 | -5.518 | -5.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | SER | 0 | -0.012 | -0.007 | 60.276 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | PHE | 0 | -0.043 | -0.046 | 63.162 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | LYS | 1 | 0.990 | 0.991 | 65.606 | 4.869 | 4.869 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | ILE | 0 | 0.054 | 0.031 | 65.420 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | LYS | 1 | 0.942 | 0.971 | 68.869 | 4.280 | 4.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | HIS | 1 | 0.892 | 0.964 | 69.701 | 4.540 | 4.540 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | LEU | 0 | 0.001 | -0.052 | 71.331 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | GLY | 0 | 0.051 | 0.011 | 72.680 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | LYS | 1 | 0.891 | 0.933 | 70.767 | 4.244 | 4.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | GLY | 0 | 0.037 | 0.052 | 69.016 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | HIS | 0 | 0.063 | 0.025 | 64.499 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | TYR | 0 | -0.056 | -0.035 | 58.821 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | SER | 0 | -0.029 | -0.027 | 58.747 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | PHE | 0 | 0.035 | 0.008 | 55.248 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | TYR | 0 | 0.010 | -0.002 | 54.942 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | SER | 0 | -0.018 | -0.029 | 53.872 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | MET | 0 | -0.051 | -0.001 | 50.015 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | ASP | -1 | -0.814 | -0.891 | 47.911 | -6.744 | -6.744 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | ILE | 0 | 0.010 | 0.019 | 42.809 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | ARG | 1 | 0.867 | 0.929 | 45.918 | 6.160 | 6.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | GLU | -1 | -0.851 | -0.936 | 43.521 | -7.214 | -7.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | PHE | 0 | 0.040 | -0.001 | 38.204 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | GLN | 0 | -0.014 | 0.015 | 39.763 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | LEU | 0 | -0.004 | -0.016 | 33.976 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | PRO | 0 | -0.015 | -0.007 | 35.701 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 65 | SER | 0 | 0.018 | 0.013 | 33.515 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 66 | SER | 0 | -0.060 | -0.042 | 29.627 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 67 | GLN | 0 | 0.020 | 0.014 | 26.749 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 68 | ILE | 0 | 0.008 | 0.009 | 20.703 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 69 | SER | 0 | 0.011 | 0.013 | 22.714 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | MET | 0 | -0.009 | 0.006 | 17.112 | -0.675 | -0.675 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 71 | VAL | 0 | 0.000 | 0.002 | 18.180 | 0.653 | 0.653 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 72 | PRO | 0 | 0.016 | -0.003 | 15.396 | -1.029 | -1.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 73 | ASN | 0 | -0.047 | -0.031 | 12.199 | -0.922 | -0.922 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 74 | VAL | 0 | -0.034 | -0.002 | 13.870 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 75 | GLY | 0 | 0.005 | 0.002 | 15.559 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 76 | LEU | 0 | 0.010 | 0.006 | 16.493 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | LYS | 1 | 0.888 | 0.930 | 19.377 | 12.801 | 12.801 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | PHE | 0 | -0.015 | 0.002 | 23.183 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | SER | 0 | -0.019 | -0.019 | 25.536 | 0.347 | 0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | ILE | 0 | 0.023 | 0.001 | 29.046 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | SER | 0 | 0.027 | 0.013 | 32.485 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | ASN | 0 | 0.012 | -0.001 | 34.822 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | ALA | 0 | 0.003 | 0.012 | 36.943 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | ASN | 0 | -0.049 | -0.018 | 38.774 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | ILE | 0 | 0.001 | -0.003 | 41.161 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | LYS | 1 | 0.878 | 0.941 | 44.072 | 7.090 | 7.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | ILE | 0 | -0.015 | -0.008 | 45.915 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 88 | SER | 0 | 0.007 | 0.001 | 49.248 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | GLY | 0 | 0.007 | 0.006 | 52.365 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | LYS | 1 | 0.910 | 0.975 | 54.784 | 5.562 | 5.562 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | TRP | 0 | 0.036 | 0.018 | 57.931 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | LYS | 1 | 0.913 | 0.944 | 60.285 | 5.333 | 5.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | ALA | 0 | 0.017 | 0.009 | 63.053 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | GLN | 0 | -0.018 | -0.007 | 65.793 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | LYS | 0 | 0.028 | 0.047 | 69.119 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | ARG | 1 | 0.981 | 0.987 | 71.890 | 4.140 | 4.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | PHE | 0 | 0.100 | 0.045 | 73.982 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | LEU | 0 | -0.009 | 0.018 | 72.672 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | LYS | 1 | 0.948 | 0.968 | 67.640 | 4.699 | 4.699 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | MET | 0 | -0.030 | -0.007 | 67.443 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 101 | SER | 0 | 0.027 | 0.010 | 64.423 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 102 | GLY | 0 | 0.015 | 0.011 | 63.099 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | ASN | 0 | 0.062 | 0.037 | 58.510 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 104 | PHE | 0 | -0.076 | -0.042 | 53.100 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 105 | ASP | -1 | -0.769 | -0.872 | 53.626 | -5.868 | -5.868 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 106 | LEU | 0 | -0.033 | -0.033 | 48.829 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 107 | SER | 0 | 0.026 | 0.023 | 48.542 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 108 | ILE | 0 | -0.037 | -0.025 | 43.674 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 109 | GLU | -1 | -0.797 | -0.918 | 44.656 | -7.107 | -7.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 110 | GLY | 0 | 0.057 | 0.029 | 41.692 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 111 | MET | 0 | -0.065 | -0.022 | 37.882 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 112 | SER | 0 | -0.010 | 0.009 | 35.333 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 113 | ILE | 0 | -0.011 | -0.019 | 31.767 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 114 | SER | 0 | -0.034 | -0.013 | 28.658 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 115 | ALA | 0 | 0.042 | 0.008 | 26.895 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 116 | ASP | -1 | -0.820 | -0.860 | 22.719 | -13.224 | -13.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 117 | LEU | 0 | -0.008 | 0.001 | 20.550 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 118 | LYS | 1 | 0.909 | 0.950 | 17.696 | 14.440 | 14.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 119 | LEU | 0 | 0.031 | 0.006 | 13.590 | 0.577 | 0.577 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 120 | GLY | 0 | 0.030 | 0.010 | 12.088 | -0.852 | -0.852 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 121 | SER | 0 | -0.003 | -0.015 | 9.052 | 0.506 | 0.506 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 122 | ASN | 0 | 0.011 | 0.035 | 12.254 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 123 | PRO | 0 | 0.026 | -0.004 | 10.466 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 124 | THR | 0 | -0.026 | -0.017 | 11.750 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 125 | SER | 0 | 0.000 | -0.004 | 14.529 | 0.464 | 0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 126 | GLY | 0 | 0.043 | 0.036 | 11.398 | 0.474 | 0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 127 | LYS | 1 | 0.899 | 0.952 | 12.372 | 16.691 | 16.691 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 128 | PRO | 0 | 0.037 | 0.022 | 13.239 | -0.981 | -0.981 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 129 | THR | 0 | -0.021 | -0.021 | 14.193 | 1.072 | 1.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 130 | ILE | 0 | -0.014 | -0.010 | 15.867 | -0.777 | -0.777 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 131 | THR | 0 | -0.002 | 0.007 | 18.629 | 0.902 | 0.902 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 132 | CYS | 0 | -0.040 | -0.013 | 21.323 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 133 | SER | 0 | -0.024 | -0.016 | 22.237 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 134 | SER | 0 | 0.008 | -0.007 | 24.357 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 135 | CYS | 0 | 0.030 | -0.003 | 27.328 | -0.412 | -0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 136 | SER | 0 | -0.031 | 0.003 | 30.098 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 137 | SER | 0 | 0.016 | -0.019 | 33.122 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 138 | HIS | 0 | 0.007 | 0.015 | 35.553 | 0.372 | 0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 139 | ILE | 0 | -0.011 | -0.016 | 38.900 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 140 | ASN | 0 | 0.018 | 0.039 | 42.150 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 141 | SER | 0 | -0.022 | -0.022 | 44.211 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 142 | VAL | 0 | 0.014 | 0.010 | 46.995 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 143 | HIS | 0 | 0.015 | 0.015 | 49.421 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 144 | VAL | 0 | -0.031 | -0.008 | 52.409 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 145 | HIS | 0 | -0.012 | -0.009 | 54.926 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 146 | ILE | 0 | -0.011 | -0.022 | 57.462 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 147 | SER | 0 | 0.055 | 0.042 | 60.648 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 148 | LYS | 1 | 0.857 | 0.927 | 63.290 | 4.984 | 4.984 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 149 | SER | 0 | 0.125 | 0.052 | 65.330 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 150 | LYS | 1 | 0.934 | 0.963 | 66.362 | 4.502 | 4.502 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 151 | VAL | 0 | -0.016 | -0.016 | 63.265 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 152 | GLY | 0 | 0.091 | 0.052 | 62.872 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 153 | TRP | 0 | 0.002 | -0.012 | 62.673 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 154 | LEU | 0 | -0.003 | 0.005 | 61.064 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 155 | ILE | 0 | 0.043 | 0.022 | 57.484 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 156 | GLN | 0 | 0.033 | 0.013 | 58.186 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 157 | LEU | 0 | -0.067 | -0.033 | 59.319 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 158 | PHE | 0 | 0.039 | 0.017 | 51.326 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 159 | HIS | 1 | 0.859 | 0.911 | 53.583 | 5.840 | 5.840 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 160 | LYS | 1 | 0.940 | 0.972 | 54.703 | 5.188 | 5.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 161 | LYS | 1 | 0.804 | 0.913 | 56.092 | 5.430 | 5.430 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 162 | ILE | 0 | -0.016 | 0.007 | 52.386 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 163 | GLU | -1 | -0.788 | -0.857 | 49.577 | -6.510 | -6.510 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 164 | SER | 0 | 0.052 | 0.011 | 48.345 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 165 | ALA | 0 | 0.032 | 0.021 | 47.310 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 166 | LEU | 0 | -0.019 | -0.008 | 46.881 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 167 | ARG | 1 | 0.811 | 0.878 | 44.750 | 6.783 | 6.783 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 168 | ASN | 0 | 0.020 | 0.010 | 42.875 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 169 | LYS | 1 | 0.917 | 0.983 | 42.106 | 7.283 | 7.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 170 | MET | 0 | 0.043 | 0.037 | 41.438 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 171 | ASN | 0 | 0.058 | 0.024 | 38.868 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 172 | SER | 0 | -0.049 | -0.029 | 37.488 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 173 | GLN | 0 | 0.017 | -0.014 | 37.193 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 174 | VAL | 0 | 0.016 | 0.002 | 34.838 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 176 | GLU | -1 | -0.949 | -0.946 | 32.462 | -8.684 | -8.684 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 177 | LYS | 1 | 0.924 | 0.963 | 33.211 | 8.195 | 8.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 178 | VAL | 0 | 0.017 | 0.023 | 28.706 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 179 | THR | 0 | 0.007 | -0.017 | 28.328 | -0.496 | -0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 180 | ASN | 0 | -0.003 | 0.002 | 28.347 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 181 | SER | 0 | 0.005 | 0.003 | 29.082 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 182 | VAL | 0 | -0.027 | -0.017 | 23.108 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 183 | SER | 0 | -0.023 | -0.006 | 24.261 | -0.616 | -0.616 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 184 | SER | 0 | -0.025 | -0.032 | 25.588 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 185 | GLU | -1 | -0.850 | -0.883 | 27.147 | -10.147 | -10.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 186 | LEU | 0 | -0.027 | -0.015 | 21.358 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 187 | GLN | 0 | 0.074 | 0.039 | 19.636 | -1.320 | -1.320 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 188 | PRO | 0 | 0.013 | -0.002 | 20.818 | -0.613 | -0.613 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 189 | TYR | 0 | -0.029 | -0.012 | 22.085 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 190 | PHE | 0 | 0.033 | 0.020 | 17.156 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 191 | GLN | 0 | -0.069 | -0.033 | 17.918 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 192 | THR | 0 | -0.047 | -0.036 | 19.428 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 193 | LEU | 0 | -0.031 | -0.005 | 14.309 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 194 | PRO | 0 | -0.042 | -0.004 | 17.488 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 195 | VAL | 0 | 0.020 | 0.001 | 14.242 | -0.910 | -0.910 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 196 | MET | 0 | 0.005 | 0.009 | 15.622 | -1.416 | -1.416 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 197 | THR | 0 | -0.028 | -0.031 | 17.745 | 0.885 | 0.885 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 198 | LYS | 1 | 0.871 | 0.942 | 20.347 | 11.860 | 11.860 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 199 | ILE | 0 | -0.016 | 0.005 | 21.185 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 200 | ASP | -1 | -0.823 | -0.913 | 24.997 | -11.255 | -11.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 201 | SER | 0 | 0.003 | -0.008 | 27.251 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 202 | VAL | 0 | -0.033 | 0.004 | 25.542 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 203 | ALA | 0 | 0.034 | 0.014 | 22.252 | -0.379 | -0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 204 | GLY | 0 | 0.029 | 0.011 | 20.890 | 0.569 | 0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 205 | ILE | 0 | -0.019 | 0.008 | 15.255 | -0.413 | -0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 206 | ASN | 0 | 0.036 | 0.012 | 12.684 | -0.453 | -0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 207 | TYR | 0 | -0.013 | -0.050 | 12.267 | -2.103 | -2.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 208 | GLY | 0 | 0.035 | 0.021 | 11.760 | -0.524 | -0.524 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 209 | LEU | 0 | -0.067 | -0.042 | 8.487 | -2.559 | -2.559 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 212 | PRO | 0 | 0.001 | 0.014 | 5.591 | 5.379 | 5.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 213 | PRO | 0 | -0.030 | -0.019 | 7.350 | -3.432 | -3.432 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 214 | ALA | 0 | 0.036 | 0.035 | 7.201 | 1.859 | 1.859 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 215 | THR | 0 | -0.010 | -0.004 | 9.188 | 1.666 | 1.666 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 216 | THR | 0 | -0.002 | -0.008 | 11.448 | 0.416 | 0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 217 | ALA | 0 | 0.028 | -0.001 | 14.038 | 0.858 | 0.858 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 218 | GLU | -1 | -0.839 | -0.917 | 16.432 | -14.511 | -14.511 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 219 | THR | 0 | -0.054 | -0.030 | 12.955 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 220 | LEU | 0 | 0.021 | 0.016 | 11.930 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 221 | ASP | -1 | -0.774 | -0.843 | 7.906 | -28.736 | -28.736 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 222 | VAL | 0 | 0.009 | -0.012 | 8.303 | -2.309 | -2.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 224 | MET | 0 | -0.004 | 0.007 | 5.811 | 0.732 | 0.732 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 225 | LYS | 1 | 0.889 | 0.922 | 7.662 | 27.024 | 27.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 226 | GLY | 0 | -0.017 | -0.006 | 8.635 | -0.707 | -0.707 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 227 | GLU | -1 | -0.806 | -0.908 | 11.215 | -23.847 | -23.847 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 228 | PHE | 0 | 0.018 | 0.000 | 13.477 | 0.796 | 0.796 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 229 | TYR | 0 | 0.006 | -0.004 | 16.793 | -0.430 | -0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 230 | SER | 0 | 0.066 | 0.021 | 18.626 | 0.742 | 0.742 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 231 | GLU | -1 | -0.881 | -0.944 | 21.769 | -12.989 | -12.989 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 232 | ASN | 0 | -0.036 | -0.010 | 23.693 | 0.432 | 0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 233 | HIS | 0 | 0.021 | 0.015 | 21.434 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 234 | HIS | 0 | -0.043 | -0.029 | 17.212 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 235 | ASN | 0 | -0.065 | -0.028 | 17.306 | -0.303 | -0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 236 | PRO | 0 | -0.004 | 0.006 | 12.519 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 237 | PRO | 0 | 0.023 | 0.019 | 12.662 | 1.069 | 1.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 238 | PRO | 0 | -0.012 | 0.004 | 13.497 | -0.976 | -0.976 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 239 | PHE | 0 | -0.006 | 0.003 | 12.926 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 240 | ALA | 0 | 0.031 | 0.004 | 7.444 | -0.850 | -0.850 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 241 | PRO | 0 | -0.017 | -0.013 | 6.331 | 1.713 | 1.713 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 242 | PRO | 0 | -0.004 | 0.015 | 6.844 | -2.425 | -2.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 243 | VAL | 0 | -0.010 | -0.011 | 5.561 | -4.409 | -4.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 244 | MET | 0 | -0.063 | -0.022 | 6.790 | 5.107 | 5.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 245 | GLU | -1 | -0.920 | -0.958 | 9.278 | -23.242 | -23.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 246 | PHE | 0 | 0.016 | -0.013 | 10.778 | 2.097 | 2.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 247 | PRO | 0 | 0.057 | 0.044 | 13.328 | -1.112 | -1.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 248 | ALA | 0 | -0.004 | -0.004 | 15.928 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 249 | ALA | 0 | -0.003 | 0.028 | 16.889 | 1.002 | 1.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 250 | HIS | 1 | 0.791 | 0.855 | 19.545 | 14.590 | 14.590 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 251 | ASP | -1 | -0.816 | -0.891 | 22.258 | -13.427 | -13.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 252 | ARG | 1 | 0.845 | 0.910 | 21.749 | 13.155 | 13.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 253 | MET | 0 | -0.044 | 0.032 | 21.146 | -0.561 | -0.561 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 254 | VAL | 0 | 0.007 | -0.004 | 16.998 | -0.735 | -0.735 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 255 | TYR | 0 | -0.010 | -0.010 | 15.325 | 0.900 | 0.900 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 256 | LEU | 0 | -0.017 | -0.005 | 13.504 | -1.444 | -1.444 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 257 | GLY | 0 | 0.024 | 0.022 | 12.169 | 1.253 | 1.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 258 | LEU | 0 | -0.017 | -0.013 | 11.918 | -1.915 | -1.915 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 259 | SER | 0 | 0.051 | -0.009 | 11.090 | 1.526 | 1.526 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 260 | ASP | -1 | -0.782 | -0.910 | 13.049 | -20.907 | -20.907 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 261 | TYR | 0 | -0.063 | -0.011 | 10.819 | 0.435 | 0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 262 | PHE | 0 | 0.020 | 0.007 | 12.983 | 1.157 | 1.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 263 | PHE | 0 | 0.021 | 0.001 | 14.395 | 1.160 | 1.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 264 | ASN | 0 | -0.009 | -0.026 | 16.203 | 1.807 | 1.807 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 265 | THR | 0 | -0.040 | -0.011 | 14.364 | 0.539 | 0.539 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 266 | ALA | 0 | -0.012 | 0.005 | 17.428 | 0.693 | 0.693 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 267 | GLY | 0 | 0.014 | 0.002 | 20.504 | 0.748 | 0.748 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 268 | LEU | 0 | -0.004 | -0.005 | 17.830 | 0.558 | 0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 269 | VAL | 0 | 0.010 | 0.018 | 19.748 | 0.714 | 0.714 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 270 | TYR | 0 | -0.026 | -0.051 | 22.456 | 0.474 | 0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 271 | GLN | 0 | -0.069 | -0.041 | 24.929 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 272 | GLU | -1 | -0.850 | -0.935 | 21.891 | -13.539 | -13.539 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 273 | ALA | 0 | -0.046 | -0.015 | 25.952 | 0.365 | 0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 274 | GLY | 0 | -0.007 | 0.005 | 27.887 | 0.421 | 0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 275 | VAL | 0 | -0.019 | -0.022 | 28.901 | 0.419 | 0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 276 | LEU | 0 | -0.003 | 0.017 | 26.659 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 277 | LYS | 1 | 0.865 | 0.915 | 31.045 | 9.462 | 9.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 278 | MET | 0 | -0.029 | 0.004 | 34.799 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 279 | THR | 0 | -0.034 | -0.009 | 38.261 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 280 | LEU | 0 | 0.012 | 0.003 | 41.726 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 281 | ARG | 1 | 1.002 | 0.978 | 44.644 | 7.103 | 7.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 282 | ASP | -1 | -0.803 | -0.903 | 48.443 | -6.062 | -6.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 283 | ASP | -1 | -0.919 | -0.968 | 49.905 | -6.411 | -6.411 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 284 | MET | 0 | -0.028 | 0.001 | 43.220 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 285 | ILE | 0 | -0.020 | 0.008 | 47.017 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 286 | PRO | 0 | 0.078 | 0.040 | 47.889 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 287 | LYS | 1 | 0.970 | 0.974 | 50.877 | 5.695 | 5.695 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 288 | GLU | -1 | -0.825 | -0.871 | 49.885 | -6.394 | -6.394 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 289 | SER | 0 | -0.069 | -0.027 | 50.606 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 290 | LYS | 1 | 0.950 | 0.966 | 52.535 | 6.116 | 6.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 291 | PHE | 0 | 0.023 | 0.018 | 49.642 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 292 | ARG | 1 | 0.797 | 0.893 | 52.051 | 6.039 | 6.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 293 | LEU | 0 | 0.003 | -0.003 | 47.174 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 294 | THR | 0 | -0.005 | -0.009 | 51.748 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 295 | THR | 0 | 0.004 | -0.022 | 54.292 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 296 | LYS | 1 | 0.952 | 0.982 | 55.883 | 5.115 | 5.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 297 | PHE | 0 | 0.033 | 0.025 | 52.681 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 298 | PHE | 0 | 0.061 | 0.022 | 48.846 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 299 | GLY | 0 | -0.020 | -0.007 | 54.601 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 300 | THR | 0 | -0.081 | -0.049 | 57.060 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 301 | PHE | 0 | -0.016 | -0.004 | 50.351 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 302 | LEU | 0 | -0.015 | 0.003 | 49.998 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 303 | PRO | 0 | -0.008 | 0.000 | 53.715 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 304 | GLU | -1 | -0.825 | -0.938 | 55.849 | -5.226 | -5.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 305 | VAL | 0 | -0.041 | 0.001 | 53.098 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 306 | ALA | 0 | 0.016 | -0.006 | 55.842 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 307 | LYS | 1 | 0.883 | 0.953 | 59.079 | 5.260 | 5.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 308 | LYS | 1 | 0.960 | 0.987 | 54.587 | 5.751 | 5.751 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 309 | PHE | 0 | 0.009 | -0.006 | 53.584 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 310 | PRO | 0 | 0.053 | 0.040 | 57.930 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 311 | ASN | 0 | -0.072 | -0.040 | 60.505 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 312 | MET | 0 | 0.034 | 0.055 | 55.850 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 313 | LYS | 1 | 0.946 | 0.970 | 53.173 | 5.996 | 5.996 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 314 | ILE | 0 | -0.005 | -0.003 | 49.036 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 315 | GLN | 0 | -0.036 | -0.015 | 46.313 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 316 | ILE | 0 | 0.010 | 0.004 | 42.366 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 317 | HIS | 0 | -0.040 | -0.020 | 40.379 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 318 | VAL | 0 | 0.031 | 0.016 | 36.028 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 319 | SER | 0 | -0.009 | -0.019 | 33.805 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 320 | ALA | 0 | 0.047 | 0.039 | 29.010 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 321 | SER | 0 | -0.047 | -0.032 | 30.307 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 322 | THR | 0 | -0.002 | -0.004 | 25.776 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 323 | PRO | 0 | 0.040 | 0.026 | 22.064 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 324 | PRO | 0 | -0.034 | -0.006 | 23.551 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 325 | HIS | 0 | -0.004 | -0.005 | 21.248 | -0.470 | -0.470 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 326 | LEU | 0 | -0.031 | -0.016 | 19.691 | 0.545 | 0.545 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 327 | SER | 0 | 0.025 | 0.025 | 18.694 | -0.871 | -0.871 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 328 | VAL | 0 | -0.005 | 0.002 | 17.053 | 0.457 | 0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 329 | GLN | 0 | -0.004 | 0.000 | 18.618 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 330 | PRO | 0 | 0.008 | -0.012 | 19.950 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 331 | THR | 0 | -0.004 | -0.002 | 22.142 | 0.431 | 0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 332 | GLY | 0 | -0.001 | 0.002 | 23.180 | 0.457 | 0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 333 | LEU | 0 | -0.045 | -0.015 | 20.033 | -0.587 | -0.587 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 334 | THR | 0 | 0.014 | 0.004 | 22.880 | 0.860 | 0.860 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 335 | PHE | 0 | -0.019 | -0.022 | 23.276 | -0.517 | -0.517 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 336 | TYR | 0 | 0.035 | 0.012 | 22.415 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 337 | PRO | 0 | -0.036 | -0.003 | 26.732 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 338 | ALA | 0 | 0.038 | 0.013 | 28.887 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 339 | VAL | 0 | -0.059 | -0.041 | 30.440 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 340 | ASP | -1 | -0.833 | -0.881 | 33.240 | -8.961 | -8.961 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 341 | VAL | 0 | -0.011 | -0.027 | 35.947 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 342 | GLN | 0 | 0.041 | 0.038 | 39.444 | 0.273 | 0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 343 | ALA | 0 | 0.001 | 0.022 | 42.342 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 344 | PHE | 0 | 0.030 | 0.001 | 43.021 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 345 | ALA | 0 | 0.025 | 0.013 | 48.325 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 346 | VAL | 0 | -0.063 | -0.030 | 51.013 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 347 | LEU | 0 | 0.037 | 0.012 | 53.079 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 348 | PRO | 0 | 0.007 | -0.013 | 55.655 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 349 | ASN | 0 | 0.034 | 0.022 | 55.259 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 350 | SER | 0 | -0.065 | -0.031 | 53.086 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 351 | ALA | 0 | 0.021 | 0.024 | 50.940 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 352 | LEU | 0 | -0.005 | -0.007 | 45.945 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 353 | ALA | 0 | 0.019 | 0.013 | 48.942 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 354 | SER | 0 | -0.031 | -0.031 | 44.941 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 355 | LEU | 0 | -0.027 | -0.006 | 47.853 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 356 | PHE | 0 | 0.050 | 0.000 | 44.475 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 357 | LEU | 0 | -0.022 | 0.000 | 38.529 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 358 | ILE | 0 | 0.023 | 0.007 | 39.968 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 359 | GLY | 0 | -0.012 | 0.004 | 36.479 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 360 | MET | 0 | -0.020 | -0.008 | 35.827 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 361 | HIS | 0 | 0.014 | 0.003 | 31.678 | -0.467 | -0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 362 | THR | 0 | 0.002 | -0.020 | 31.942 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 363 | THR | 0 | -0.008 | 0.013 | 28.242 | -0.472 | -0.472 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 364 | GLY | 0 | 0.053 | 0.020 | 28.828 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 365 | SER | 0 | 0.027 | 0.025 | 27.983 | -0.462 | -0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 366 | MET | 0 | -0.021 | -0.012 | 24.708 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 367 | GLU | -1 | -0.880 | -0.910 | 26.213 | -10.575 | -10.575 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 368 | VAL | 0 | -0.015 | -0.022 | 22.051 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 369 | SER | 0 | -0.008 | -0.006 | 25.422 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 370 | ALA | 0 | -0.015 | -0.002 | 23.470 | -0.395 | -0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 371 | GLU | -1 | -0.777 | -0.874 | 25.094 | -9.840 | -9.840 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 372 | SER | 0 | -0.038 | -0.036 | 27.280 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 373 | ASN | 0 | -0.092 | -0.044 | 23.344 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 374 | ARG | 1 | 0.821 | 0.920 | 22.866 | 10.363 | 10.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 375 | LEU | 0 | -0.012 | -0.006 | 19.611 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 376 | VAL | 0 | 0.020 | 0.005 | 23.136 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 377 | GLY | 0 | 0.005 | -0.013 | 25.844 | -0.397 | -0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 378 | GLU | -1 | -0.828 | -0.899 | 27.412 | -9.349 | -9.349 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 379 | LEU | 0 | 0.003 | 0.011 | 28.872 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 380 | LYS | 1 | 0.785 | 0.868 | 30.534 | 10.826 | 10.826 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 381 | LEU | 0 | -0.029 | -0.021 | 32.134 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 382 | ASP | -1 | -0.850 | -0.911 | 32.537 | -9.347 | -9.347 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 383 | ARG | 1 | 0.927 | 0.951 | 35.382 | 7.930 | 7.930 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 384 | LEU | 0 | 0.012 | 0.018 | 36.698 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 385 | LEU | 0 | -0.025 | 0.000 | 34.838 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 386 | LEU | 0 | 0.001 | -0.005 | 37.350 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 387 | GLU | -1 | -0.866 | -0.940 | 36.608 | -8.304 | -8.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 388 | LEU | 0 | -0.037 | -0.020 | 40.010 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 389 | LYS | 1 | 0.899 | 0.965 | 35.027 | 8.606 | 8.606 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 390 | HIS | 0 | 0.021 | 0.000 | 41.097 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 391 | SER | 0 | -0.020 | -0.032 | 44.220 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 392 | ASN | 0 | -0.035 | -0.013 | 47.826 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 393 | ILE | 0 | -0.060 | -0.039 | 50.569 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 394 | GLY | 0 | 0.052 | 0.038 | 52.550 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 395 | PRO | 0 | 0.015 | 0.003 | 50.396 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 396 | PHE | 0 | -0.015 | -0.013 | 47.120 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 397 | PRO | 0 | 0.041 | 0.024 | 48.576 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 398 | VAL | 0 | 0.038 | 0.025 | 42.657 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 399 | GLU | -1 | -0.847 | -0.938 | 45.438 | -6.906 | -6.906 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 400 | LEU | 0 | -0.033 | -0.015 | 46.959 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 401 | LEU | 0 | -0.018 | -0.011 | 44.998 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 402 | GLN | 0 | -0.072 | -0.039 | 41.434 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 403 | ASP | -1 | -0.888 | -0.944 | 44.888 | -6.603 | -6.603 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 404 | ILE | 0 | -0.026 | -0.013 | 46.262 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 405 | MET | 0 | -0.011 | -0.007 | 40.316 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 406 | ASN | 0 | 0.018 | -0.005 | 42.124 | -0.336 | -0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 407 | TYR | 0 | -0.075 | -0.056 | 43.450 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 408 | ILE | 0 | 0.016 | -0.009 | 41.399 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 409 | VAL | 0 | 0.013 | 0.006 | 37.135 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 410 | PRO | 0 | 0.011 | 0.006 | 39.146 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 411 | ILE | 0 | -0.001 | 0.013 | 40.364 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 412 | LEU | 0 | -0.044 | -0.024 | 41.775 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 413 | VAL | 0 | -0.003 | -0.011 | 35.640 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 414 | LEU | 0 | -0.002 | 0.003 | 33.606 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 415 | PRO | 0 | 0.018 | 0.006 | 35.132 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 416 | ARG | 1 | 0.833 | 0.908 | 35.733 | 8.122 | 8.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 417 | VAL | 0 | -0.021 | -0.002 | 30.145 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 418 | ASN | 0 | 0.025 | -0.008 | 31.108 | -0.614 | -0.614 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 419 | GLU | -1 | -0.820 | -0.889 | 32.273 | -8.697 | -8.697 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 420 | LYS | 1 | 0.829 | 0.928 | 26.978 | 11.329 | 11.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 421 | LEU | 0 | -0.020 | -0.015 | 26.276 | -0.447 | -0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 422 | GLN | 0 | 0.022 | 0.006 | 28.132 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 423 | LYS | 1 | 0.858 | 0.938 | 28.127 | 10.966 | 10.966 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 424 | GLY | 0 | 0.005 | 0.013 | 26.103 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 425 | PHE | 0 | -0.034 | -0.033 | 21.486 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 426 | PRO | 0 | 0.039 | 0.022 | 20.738 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 427 | LEU | 0 | 0.036 | 0.037 | 18.297 | -0.885 | -0.885 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 428 | PRO | 0 | -0.009 | 0.010 | 14.097 | 0.600 | 0.600 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 429 | THR | 0 | -0.032 | -0.017 | 16.791 | -0.401 | -0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 430 | PRO | 0 | 0.000 | 0.003 | 18.524 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 431 | ALA | 0 | 0.072 | 0.018 | 20.679 | 0.562 | 0.562 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 432 | ARG | 1 | 0.891 | 0.935 | 24.452 | 11.048 | 11.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 433 | VAL | 0 | -0.034 | 0.002 | 21.414 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 434 | GLN | 0 | 0.000 | -0.002 | 24.647 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 435 | LEU | 0 | 0.011 | 0.003 | 20.603 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 436 | TYR | 0 | 0.013 | 0.001 | 24.775 | 0.516 | 0.516 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 437 | ASN | 0 | -0.005 | -0.015 | 25.567 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 438 | VAL | 0 | -0.010 | 0.011 | 23.872 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 439 | VAL | 0 | 0.002 | 0.008 | 22.694 | 0.493 | 0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 440 | LEU | 0 | 0.019 | 0.009 | 21.230 | -0.724 | -0.724 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 441 | GLN | 0 | 0.039 | 0.028 | 19.771 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 442 | PRO | 0 | 0.024 | 0.016 | 19.882 | -1.095 | -1.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 443 | HIS | 1 | 0.853 | 0.924 | 15.341 | 18.602 | 18.602 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 444 | GLN | 0 | 0.054 | 0.015 | 15.900 | 0.967 | 0.967 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 445 | ASN | 0 | 0.005 | 0.002 | 12.561 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 446 | PHE | 0 | -0.030 | -0.016 | 12.797 | -1.416 | -1.416 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 447 | LEU | 0 | 0.037 | 0.021 | 14.940 | 1.076 | 1.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 448 | LEU | 0 | -0.043 | -0.002 | 14.619 | -1.007 | -1.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 449 | PHE | 0 | 0.043 | 0.018 | 17.195 | 1.191 | 1.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 450 | GLY | 0 | 0.011 | 0.004 | 17.979 | -1.033 | -1.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 451 | ALA | 0 | -0.019 | -0.022 | 20.314 | 0.743 | 0.743 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 452 | ASP | -1 | -0.741 | -0.855 | 21.624 | -12.891 | -12.891 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 453 | VAL | 0 | -0.010 | -0.038 | 20.890 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 454 | VAL | 0 | -0.006 | -0.007 | 24.147 | 0.349 | 0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 455 | TYR | 0 | -0.001 | -0.003 | 25.198 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 456 | LYS | 0 | 0.005 | 0.020 | 27.281 | 0.766 | 0.766 | 0.000 | 0.000 | 0.000 | 0.000 |