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: VZ531
Calculation Name: 7SA3-B-Other547
Preferred Name:
Target Type:
Ligand Name: chlorophyll f | chlorophyll a | chlorophyll d | pheophytin a | protoporphyrin ix containing fe | digalactosyl diacyl glycerol (dgdg) | 2,3-dimethyl-5-(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaenyl-2,5-cyclohexadiene-1,4-dione-2,3-dimethyl-5-solanesyl-1,4-benzoquinone | beta-carotene | 1,2-distearoyl-monogalactosyl-diglyceride | 1,2-dipalmitoyl-phosphatidyl-glycerole | dodecyl-beta-d-maltoside | calcium ion | fe (ii) ion | chloride ion
Ligand 3-letter code: F6C | CLA | CL7 | PHO | HEM | DGD | PL9 | BCR | LMG | LHG | LMT | CA | FE2 | CL
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 7SA3
Chain ID: B
Base Structure: ElectronMicroscopy
Registration Date: 2025-10-06
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 | 450 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -7532399.097359 |
|---|---|
| FMO2-HF: Nuclear repulsion | 7359762.18436 |
| FMO2-HF: Total energy | -172636.913 |
| FMO2-MP2: Total energy | -173147.018127 |
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:7:ARG)
Summations of interaction energy for
fragment #1(A:7:ARG)
| 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. |
| -120.348 | -115.971 | 1.015 | -2.273 | -3.12 | -0.021 |
Interaction energy analysis for fragmet #1(A:7:ARG)
| 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 | 9 | HIS | 0 | 0.051 | 0.019 | 3.898 | 3.398 | 4.973 | -0.004 | -0.630 | -0.941 | -0.002 |
| 4 | A | 10 | THR | 0 | -0.042 | -0.029 | 2.268 | 0.562 | 3.194 | 1.020 | -1.626 | -2.027 | -0.019 |
| 5 | A | 11 | SER | 0 | -0.008 | -0.005 | 4.819 | 8.356 | 8.526 | -0.001 | -0.017 | -0.152 | 0.000 |
| 6 | A | 12 | VAL | 0 | 0.053 | 0.035 | 7.859 | 3.868 | 3.868 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 13 | LEU | 0 | -0.034 | -0.021 | 6.161 | 1.656 | 1.656 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 14 | ASN | 0 | -0.040 | -0.016 | 9.948 | 1.042 | 1.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 15 | ASP | -1 | -0.784 | -0.900 | 12.876 | -31.342 | -31.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 16 | PRO | 0 | -0.007 | 0.005 | 14.724 | -1.639 | -1.639 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 17 | GLY | 0 | 0.057 | 0.030 | 16.818 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 18 | ARG | 1 | 0.923 | 0.961 | 14.334 | 35.830 | 35.830 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 19 | LEU | 0 | -0.024 | -0.008 | 11.707 | -1.863 | -1.863 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 20 | ILE | 0 | 0.005 | 0.003 | 14.472 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 21 | ALA | 0 | -0.006 | 0.003 | 16.801 | 0.417 | 0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 22 | VAL | 0 | -0.023 | -0.008 | 11.450 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 23 | HIS | 0 | 0.011 | -0.004 | 13.033 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 24 | ILE | 0 | -0.008 | 0.004 | 16.241 | 1.020 | 1.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 25 | MET | 0 | 0.024 | 0.011 | 15.684 | 1.657 | 1.657 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 26 | HIS | 0 | -0.006 | -0.001 | 13.026 | -1.067 | -1.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 27 | ASN | 0 | 0.028 | 0.008 | 15.475 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 28 | ALA | 0 | 0.002 | 0.008 | 19.043 | 1.236 | 1.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 29 | LEU | 0 | -0.015 | 0.012 | 14.589 | 1.085 | 1.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 30 | CYS | 0 | -0.044 | -0.022 | 16.520 | 0.662 | 0.662 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 31 | ALA | 0 | -0.002 | 0.005 | 18.987 | 0.998 | 0.998 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 32 | GLY | 0 | 0.067 | 0.029 | 21.740 | 1.058 | 1.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 33 | PHE | 0 | -0.035 | -0.004 | 19.400 | 0.712 | 0.712 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 34 | ALA | 0 | 0.008 | 0.002 | 21.512 | 0.889 | 0.889 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 35 | GLY | 0 | 0.033 | 0.009 | 23.974 | 0.867 | 0.867 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 36 | SER | 0 | -0.039 | -0.039 | 23.848 | 0.623 | 0.623 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 37 | MET | 0 | -0.025 | -0.001 | 23.545 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 38 | LEU | 0 | 0.016 | 0.010 | 25.666 | 0.623 | 0.623 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 39 | LEU | 0 | -0.003 | -0.012 | 28.870 | 0.684 | 0.684 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 40 | PHE | 0 | -0.024 | -0.009 | 27.552 | 0.485 | 0.485 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 41 | GLU | -1 | -0.768 | -0.882 | 27.240 | -20.275 | -20.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 42 | LEU | 0 | -0.003 | -0.018 | 30.743 | 0.515 | 0.515 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 43 | ALA | 0 | -0.045 | -0.012 | 32.671 | 0.486 | 0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 44 | LEU | 0 | -0.066 | -0.029 | 30.380 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 45 | PHE | 0 | -0.033 | -0.005 | 34.287 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 46 | ASP | -1 | -0.779 | -0.854 | 36.204 | -13.912 | -13.912 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 47 | PRO | 0 | -0.047 | -0.023 | 39.846 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 48 | SER | 0 | -0.078 | -0.062 | 41.620 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 49 | ASP | -1 | -0.750 | -0.877 | 43.620 | -12.813 | -12.813 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 50 | PRO | 0 | -0.013 | -0.010 | 42.120 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 51 | VAL | 0 | -0.092 | -0.050 | 43.023 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 52 | LEU | 0 | -0.030 | -0.025 | 43.568 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 53 | ASN | 0 | -0.019 | -0.032 | 39.119 | -0.532 | -0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 54 | PRO | 0 | 0.041 | 0.041 | 38.447 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 55 | MET | 0 | 0.038 | 0.011 | 33.957 | -0.462 | -0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 56 | TRP | 0 | -0.068 | -0.010 | 32.699 | -0.570 | -0.570 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 57 | ARG | 1 | 0.796 | 0.867 | 33.165 | 14.920 | 14.920 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 58 | GLN | 0 | 0.003 | -0.008 | 34.146 | -0.383 | -0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 59 | GLY | 0 | -0.027 | -0.008 | 30.060 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 60 | CYS | 0 | -0.046 | -0.010 | 28.622 | -0.613 | -0.613 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 61 | PHE | 0 | -0.020 | -0.017 | 21.616 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 62 | LEU | 0 | -0.032 | -0.041 | 23.787 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 63 | MET | 0 | 0.039 | 0.038 | 27.713 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 64 | PRO | 0 | 0.033 | 0.033 | 29.552 | 0.478 | 0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 65 | PHE | 0 | -0.055 | -0.042 | 25.694 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 66 | VAL | 0 | -0.023 | -0.003 | 29.791 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 67 | SER | 0 | 0.031 | -0.005 | 32.028 | 0.423 | 0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 68 | ARG | 1 | 0.874 | 0.933 | 28.289 | 19.916 | 19.916 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 69 | LEU | 0 | -0.045 | -0.021 | 30.754 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 70 | GLY | 0 | 0.079 | 0.030 | 35.025 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 71 | VAL | 0 | -0.042 | -0.013 | 35.241 | 0.386 | 0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 72 | VAL | 0 | 0.032 | 0.005 | 36.568 | -0.380 | -0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 73 | ASN | 0 | 0.005 | -0.005 | 39.211 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 74 | SER | 0 | 0.025 | -0.011 | 38.821 | -0.342 | -0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 75 | TRP | 0 | -0.018 | -0.046 | 37.991 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 76 | GLN | 0 | -0.055 | -0.035 | 40.499 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 77 | GLY | 0 | 0.017 | 0.014 | 43.639 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 78 | TRP | 0 | -0.015 | -0.009 | 37.336 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 79 | SER | 0 | -0.004 | -0.023 | 41.939 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 80 | VAL | 0 | -0.036 | -0.032 | 37.359 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 81 | THR | 0 | -0.084 | -0.055 | 40.663 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 82 | GLY | 0 | 0.008 | -0.001 | 43.372 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 83 | GLU | -1 | -0.878 | -0.886 | 46.001 | -12.715 | -12.715 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 84 | THR | 0 | -0.015 | -0.015 | 46.372 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 85 | PHE | 0 | 0.005 | 0.017 | 45.310 | 0.308 | 0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 86 | THR | 0 | 0.006 | -0.007 | 48.192 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 87 | ASN | 0 | -0.001 | -0.002 | 47.353 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 88 | PRO | 0 | 0.008 | 0.027 | 43.061 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 89 | GLY | 0 | 0.023 | 0.025 | 43.462 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 90 | PHE | 0 | -0.023 | -0.011 | 37.887 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 91 | TRP | 0 | -0.024 | 0.002 | 34.456 | -0.424 | -0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 92 | THR | 0 | 0.021 | -0.003 | 37.676 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 93 | PHE | 0 | 0.049 | 0.006 | 33.644 | -0.527 | -0.527 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 94 | GLU | -1 | -0.739 | -0.809 | 33.232 | -16.592 | -16.592 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 95 | THR | 0 | -0.010 | -0.027 | 33.990 | -0.567 | -0.567 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 96 | VAL | 0 | 0.014 | 0.009 | 30.550 | -0.416 | -0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 97 | ALA | 0 | 0.017 | 0.023 | 29.530 | -0.702 | -0.702 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 98 | ILE | 0 | 0.009 | -0.004 | 29.521 | -0.652 | -0.652 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 99 | ALA | 0 | -0.003 | 0.005 | 31.096 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 100 | HIS | 0 | -0.067 | -0.040 | 25.166 | -0.969 | -0.969 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 101 | ILE | 0 | 0.006 | 0.002 | 26.256 | -0.889 | -0.889 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 102 | ILE | 0 | -0.006 | -0.004 | 27.527 | -0.429 | -0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 103 | PHE | 0 | 0.008 | 0.001 | 23.182 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 104 | SER | 0 | -0.059 | -0.025 | 22.329 | -0.698 | -0.698 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 105 | GLY | 0 | 0.045 | 0.015 | 23.853 | -0.840 | -0.840 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 106 | LEU | 0 | -0.001 | -0.014 | 26.121 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 107 | SER | 0 | -0.007 | -0.003 | 22.092 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 108 | PHE | 0 | 0.001 | -0.007 | 20.137 | -1.040 | -1.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 109 | LEU | 0 | 0.001 | 0.006 | 22.657 | -0.602 | -0.602 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 110 | ALA | 0 | 0.030 | 0.019 | 24.503 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 111 | ALA | 0 | -0.019 | 0.002 | 19.104 | -0.444 | -0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 112 | CYS | 0 | -0.045 | -0.037 | 20.309 | -1.077 | -1.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 113 | TRP | 0 | -0.001 | 0.003 | 21.913 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 114 | HIS | 0 | 0.018 | -0.006 | 20.298 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 115 | TRP | 0 | -0.028 | -0.020 | 12.469 | -2.172 | -2.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 116 | VAL | 0 | -0.081 | -0.033 | 19.268 | -0.816 | -0.816 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 117 | TYR | 0 | -0.041 | -0.022 | 22.148 | 0.441 | 0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 118 | TRP | 0 | -0.011 | -0.004 | 19.341 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 119 | ASP | -1 | -0.977 | -0.981 | 21.465 | -26.365 | -26.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 120 | VAL | -1 | -0.981 | -0.978 | 23.672 | -22.195 | -22.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 134 | ASP | -1 | -0.853 | -0.948 | 23.175 | -22.326 | -22.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 135 | LEU | 0 | -0.022 | -0.015 | 20.237 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 136 | PRO | 0 | 0.003 | 0.002 | 24.047 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 137 | LYS | 1 | 0.916 | 0.964 | 26.860 | 19.994 | 19.994 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 138 | VAL | 0 | 0.013 | 0.000 | 22.407 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 139 | PHE | 0 | -0.006 | -0.002 | 23.915 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 140 | GLY | 0 | 0.073 | 0.032 | 25.437 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 141 | ILE | 0 | 0.006 | 0.006 | 27.759 | 0.476 | 0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 142 | HIS | 0 | 0.028 | 0.010 | 22.104 | 1.052 | 1.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 143 | LEU | 0 | -0.034 | 0.004 | 26.791 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 144 | THR | 0 | -0.027 | -0.015 | 28.499 | 0.639 | 0.639 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 145 | LEU | 0 | -0.018 | 0.000 | 27.153 | 0.483 | 0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 146 | ALA | 0 | 0.020 | 0.001 | 26.575 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 147 | GLY | 0 | 0.021 | 0.000 | 28.600 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 148 | ILE | 0 | 0.000 | -0.006 | 32.016 | 0.550 | 0.550 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 149 | LEU | 0 | -0.004 | 0.001 | 28.128 | 0.437 | 0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 150 | CYS | 0 | -0.077 | -0.015 | 30.531 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 151 | PHE | 0 | 0.024 | 0.014 | 32.219 | 0.476 | 0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 152 | GLY | 0 | -0.012 | -0.001 | 35.379 | 0.456 | 0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 153 | PHE | 0 | -0.001 | -0.003 | 32.031 | 0.359 | 0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 154 | GLY | 0 | 0.053 | 0.007 | 34.959 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 155 | ALA | 0 | 0.003 | -0.012 | 37.181 | 0.390 | 0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 156 | PHE | 0 | -0.039 | 0.001 | 39.127 | 0.441 | 0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 157 | HIS | 0 | -0.003 | 0.001 | 35.717 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 158 | LEU | 0 | -0.007 | -0.004 | 34.766 | 0.315 | 0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 159 | THR | 0 | -0.010 | -0.024 | 38.822 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 160 | GLY | 0 | -0.008 | 0.002 | 41.544 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 161 | LEU | 0 | -0.087 | -0.031 | 43.226 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 162 | PHE | 0 | -0.071 | -0.045 | 41.188 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 163 | GLY | 0 | 0.022 | 0.016 | 40.178 | -0.457 | -0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 164 | PRO | 0 | -0.028 | -0.001 | 38.358 | 0.376 | 0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 165 | GLY | 0 | 0.037 | 0.025 | 40.216 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 166 | MET | 0 | -0.096 | -0.051 | 36.790 | -0.577 | -0.577 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 167 | TRP | 0 | -0.011 | -0.005 | 37.405 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 168 | VAL | 0 | -0.050 | -0.023 | 38.864 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 169 | SER | 0 | -0.001 | -0.031 | 41.532 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 170 | ASP | -1 | -0.743 | -0.832 | 43.564 | -13.020 | -13.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 171 | PRO | 0 | -0.028 | -0.038 | 43.470 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 172 | LEU | 0 | -0.060 | -0.031 | 43.588 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 173 | GLY | 0 | 0.016 | 0.014 | 42.263 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 174 | LEU | 0 | 0.009 | -0.006 | 43.129 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 175 | THR | 0 | -0.030 | -0.037 | 46.087 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 176 | GLY | 0 | 0.023 | 0.009 | 42.541 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 177 | HIS | 0 | -0.052 | -0.030 | 43.274 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 178 | ILE | 0 | -0.043 | 0.000 | 39.259 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 179 | GLN | 0 | -0.008 | -0.010 | 42.698 | 0.481 | 0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 180 | GLY | 0 | 0.047 | 0.032 | 42.608 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 181 | VAL | 0 | -0.049 | -0.016 | 41.339 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 182 | ALA | 0 | 0.032 | 0.006 | 43.216 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 183 | PRO | 0 | -0.044 | -0.018 | 41.901 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 184 | GLU | -1 | -0.904 | -0.953 | 42.590 | -13.014 | -13.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 185 | TRP | 0 | 0.023 | -0.014 | 40.916 | -0.472 | -0.472 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 186 | GLY | 0 | 0.000 | 0.014 | 44.453 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 187 | ALA | 0 | 0.009 | -0.016 | 43.360 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 188 | ALA | 0 | 0.009 | 0.007 | 42.870 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 189 | GLY | 0 | 0.027 | 0.016 | 41.465 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 190 | PHE | 0 | -0.044 | -0.031 | 37.275 | -0.473 | -0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 191 | ASP | -1 | -0.821 | -0.903 | 38.417 | -15.054 | -15.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 192 | PRO | 0 | -0.021 | -0.006 | 35.014 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 193 | HIS | 1 | 0.849 | 0.907 | 36.666 | 15.284 | 15.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 194 | ASN | 0 | 0.051 | 0.038 | 39.312 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 195 | PRO | 0 | 0.031 | 0.002 | 38.918 | -0.339 | -0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 196 | GLY | 0 | 0.088 | 0.049 | 39.381 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 197 | GLY | 0 | 0.028 | 0.012 | 39.308 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 198 | VAL | 0 | -0.038 | -0.012 | 33.959 | -0.385 | -0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 199 | VAL | 0 | 0.016 | 0.019 | 36.006 | -0.444 | -0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 200 | ALA | 0 | 0.025 | 0.011 | 38.213 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 201 | HIS | 0 | -0.003 | 0.000 | 30.734 | -0.385 | -0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 202 | HIS | 0 | -0.059 | -0.038 | 31.392 | -0.862 | -0.862 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 203 | ILE | 0 | 0.025 | 0.026 | 34.814 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 204 | ALA | 0 | 0.004 | -0.002 | 37.168 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 205 | LEU | 0 | 0.010 | 0.000 | 29.644 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 206 | GLY | 0 | 0.047 | 0.013 | 33.209 | -0.444 | -0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 207 | ILE | 0 | 0.000 | -0.001 | 34.396 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 208 | VAL | 0 | -0.027 | -0.013 | 33.383 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 209 | ALA | 0 | -0.004 | 0.012 | 30.657 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 210 | ILE | 0 | 0.009 | 0.007 | 32.408 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 211 | ILE | 0 | -0.003 | -0.002 | 34.957 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 212 | GLY | 0 | 0.017 | 0.008 | 33.053 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 213 | GLY | 0 | 0.008 | -0.016 | 31.327 | -0.416 | -0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 214 | LEU | 0 | 0.007 | -0.012 | 32.246 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 215 | PHE | 0 | -0.016 | -0.004 | 33.365 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 216 | HIS | 0 | 0.023 | 0.004 | 29.466 | -0.349 | -0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 217 | ILE | 0 | -0.016 | 0.013 | 30.410 | -0.621 | -0.621 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 218 | PHE | 0 | -0.059 | -0.038 | 32.679 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 219 | VAL | 0 | -0.061 | -0.020 | 34.759 | 0.462 | 0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 220 | ARG | 0 | -0.028 | 0.013 | 26.329 | 2.050 | 2.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 232 | GLY | 0 | 0.036 | 0.007 | 19.357 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 233 | ASN | 0 | 0.013 | 0.013 | 12.056 | -1.303 | -1.303 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 234 | ILE | 0 | 0.081 | 0.040 | 11.456 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 235 | GLU | -1 | -0.763 | -0.835 | 8.035 | -68.941 | -68.941 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 236 | GLY | 0 | 0.069 | 0.017 | 11.704 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 237 | THR | 0 | -0.028 | 0.003 | 15.247 | 2.117 | 2.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 238 | LEU | 0 | -0.008 | 0.003 | 9.205 | 0.469 | 0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 239 | ALA | 0 | 0.007 | 0.005 | 13.547 | 0.554 | 0.554 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 240 | SER | 0 | -0.017 | -0.013 | 14.372 | 1.509 | 1.509 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 241 | GLY | 0 | 0.039 | 0.018 | 16.623 | 1.421 | 1.421 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 242 | LEU | 0 | -0.028 | -0.029 | 10.323 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 243 | ALA | 0 | 0.012 | 0.011 | 14.782 | 0.606 | 0.606 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 244 | VAL | 0 | 0.020 | 0.029 | 17.893 | 1.255 | 1.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 245 | PHE | 0 | -0.018 | -0.002 | 15.009 | 0.649 | 0.649 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 246 | PHE | 0 | -0.008 | 0.000 | 15.407 | 0.789 | 0.789 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 247 | SER | 0 | -0.028 | -0.025 | 17.070 | 1.375 | 1.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 248 | GLY | 0 | 0.042 | 0.017 | 20.651 | 1.124 | 1.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 249 | ALA | 0 | 0.012 | 0.011 | 17.949 | 0.991 | 0.991 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 250 | PHE | 0 | 0.022 | 0.006 | 18.323 | 0.874 | 0.874 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 251 | ILE | 0 | 0.005 | 0.013 | 22.041 | 1.148 | 1.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 252 | ALA | 0 | 0.003 | 0.019 | 22.625 | 1.038 | 1.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 253 | ALA | 0 | 0.006 | 0.004 | 22.355 | 0.781 | 0.781 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 254 | GLY | 0 | 0.012 | 0.004 | 24.416 | 0.809 | 0.809 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 255 | THR | 0 | -0.028 | -0.040 | 27.469 | 0.782 | 0.782 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 256 | MET | 0 | -0.009 | 0.038 | 26.788 | 0.977 | 0.977 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 257 | TRP | 0 | -0.020 | -0.015 | 27.758 | 0.741 | 0.741 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 258 | TYR | 0 | -0.035 | -0.039 | 29.695 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 259 | GLY | 0 | -0.003 | 0.020 | 32.158 | 0.582 | 0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 260 | THR | 0 | -0.053 | -0.021 | 32.419 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 261 | ALA | 0 | 0.032 | 0.019 | 34.922 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 262 | THR | 0 | -0.035 | -0.016 | 31.546 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 263 | THR | 0 | -0.004 | -0.013 | 29.768 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 264 | PRO | 0 | 0.101 | 0.053 | 32.938 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 265 | ILE | 0 | -0.018 | -0.011 | 35.600 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 266 | GLU | -1 | -0.724 | -0.823 | 37.459 | -14.217 | -14.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 267 | LEU | 0 | -0.029 | 0.002 | 33.989 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 268 | TRP | 0 | 0.005 | -0.020 | 28.413 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 269 | GLY | 0 | 0.092 | 0.049 | 33.044 | -0.283 | -0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 270 | PRO | 0 | 0.008 | 0.007 | 35.529 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 271 | THR | 0 | 0.003 | -0.009 | 34.152 | -0.413 | -0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 272 | ARG | 1 | 0.859 | 0.907 | 32.644 | 17.298 | 17.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 273 | TYR | 0 | 0.013 | -0.001 | 31.431 | 0.456 | 0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 274 | GLN | 0 | 0.055 | 0.035 | 37.610 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 275 | TRP | 0 | 0.005 | 0.005 | 39.045 | 0.385 | 0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 276 | ASP | -1 | -0.845 | -0.892 | 37.141 | -15.550 | -15.550 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 277 | GLN | 0 | -0.054 | -0.023 | 40.463 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 278 | GLY | 0 | 0.005 | 0.009 | 43.550 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 279 | PHE | 0 | -0.021 | -0.005 | 43.219 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 280 | PHE | 0 | 0.040 | 0.015 | 40.824 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 281 | GLN | 0 | 0.073 | 0.051 | 46.273 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 282 | GLN | 0 | -0.060 | -0.032 | 47.744 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 283 | ALA | 0 | -0.021 | -0.017 | 48.557 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 284 | ILE | 0 | 0.033 | 0.031 | 48.319 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 285 | SER | 0 | 0.040 | 0.009 | 51.962 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 286 | ARG | 1 | 0.898 | 0.972 | 49.606 | 12.069 | 12.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 287 | GLN | 0 | 0.030 | 0.013 | 51.429 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 288 | VAL | 0 | 0.016 | 0.028 | 56.009 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 289 | LYS | 1 | 0.835 | 0.891 | 55.557 | 10.988 | 10.988 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 290 | ALA | 0 | -0.001 | 0.016 | 59.089 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 291 | SER | 0 | 0.057 | 0.031 | 59.660 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 292 | ILE | 0 | 0.011 | -0.012 | 61.973 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 293 | SER | 0 | -0.138 | -0.077 | 63.728 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 294 | ASP | -1 | -0.876 | -0.942 | 63.298 | -9.620 | -9.620 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 295 | GLY | 0 | -0.043 | -0.031 | 66.472 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 296 | LYS | 1 | 0.701 | 0.889 | 61.956 | 9.930 | 9.930 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 297 | SER | 0 | -0.021 | -0.040 | 66.028 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 298 | PRO | 0 | 0.010 | -0.018 | 62.643 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 299 | SER | 0 | 0.027 | -0.014 | 61.516 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 300 | GLU | -1 | -0.839 | -0.873 | 61.546 | -9.362 | -9.362 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 301 | ALA | 0 | 0.012 | 0.007 | 60.564 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 302 | TRP | 0 | -0.044 | -0.046 | 53.551 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 303 | SER | 0 | 0.015 | -0.019 | 56.574 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 304 | GLU | -1 | -0.846 | -0.908 | 57.518 | -10.146 | -10.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 305 | ILE | 0 | -0.083 | -0.023 | 51.994 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 306 | PRO | 0 | 0.026 | 0.013 | 50.097 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 307 | THR | 0 | 0.053 | 0.014 | 48.444 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 308 | LYS | 1 | 0.850 | 0.922 | 43.300 | 13.466 | 13.466 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 309 | LEU | 0 | -0.009 | -0.005 | 45.292 | -0.283 | -0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 310 | ALA | 0 | 0.039 | 0.008 | 46.430 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 311 | PHE | 0 | 0.035 | 0.024 | 40.902 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 312 | TYR | 0 | -0.054 | -0.039 | 39.956 | -0.509 | -0.509 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 313 | ASP | -1 | -0.784 | -0.869 | 42.293 | -13.047 | -13.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 314 | TYR | 0 | -0.002 | -0.017 | 40.760 | 0.317 | 0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 315 | ILE | 0 | -0.008 | -0.012 | 38.961 | -0.405 | -0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 316 | GLY | 0 | -0.001 | -0.009 | 38.136 | -0.431 | -0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 317 | ASN | 0 | -0.010 | -0.020 | 37.182 | -0.614 | -0.614 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 318 | SER | 0 | -0.043 | -0.038 | 36.173 | -0.385 | -0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 319 | PRO | 0 | -0.003 | 0.004 | 30.777 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 320 | ALA | 0 | -0.064 | -0.029 | 30.940 | -0.638 | -0.638 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 321 | LYS | 1 | 0.833 | 0.923 | 32.558 | 15.628 | 15.628 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 322 | GLY | 0 | 0.026 | 0.027 | 30.027 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 323 | GLY | 0 | 0.019 | -0.010 | 28.388 | 0.298 | 0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 324 | LEU | 0 | -0.047 | -0.010 | 20.863 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 325 | PHE | 0 | 0.025 | 0.001 | 20.797 | -0.713 | -0.713 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 326 | ARG | 1 | 0.826 | 0.927 | 25.472 | 17.966 | 17.966 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 327 | VAL | 0 | 0.015 | 0.003 | 24.221 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 328 | GLY | 0 | 0.004 | 0.014 | 26.797 | 0.659 | 0.659 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 329 | ARG | 1 | 0.840 | 0.890 | 28.740 | 17.090 | 17.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 330 | MET | 0 | -0.061 | -0.019 | 31.610 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 331 | VAL | 0 | 0.022 | 0.029 | 34.266 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 332 | ASP | -1 | -0.735 | -0.828 | 32.283 | -17.362 | -17.362 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 333 | GLY | 0 | -0.005 | -0.007 | 35.136 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 334 | ASP | -1 | -0.831 | -0.866 | 36.073 | -14.861 | -14.861 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 335 | GLY | 0 | 0.067 | 0.034 | 39.025 | 0.415 | 0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 336 | LEU | 0 | 0.044 | 0.015 | 40.229 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 337 | PRO | 0 | -0.055 | -0.023 | 41.568 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 338 | THR | 0 | -0.041 | -0.019 | 44.753 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 339 | GLY | 0 | 0.066 | 0.026 | 48.329 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 340 | TRP | 0 | -0.089 | -0.030 | 49.401 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 341 | LEU | 0 | 0.011 | -0.006 | 50.827 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 342 | GLY | 0 | 0.062 | 0.050 | 53.178 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 343 | HIS | 1 | 0.793 | 0.866 | 52.922 | 11.055 | 11.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 344 | PRO | 0 | -0.034 | -0.003 | 53.061 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 345 | VAL | 0 | -0.040 | -0.028 | 56.077 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 346 | PHE | 0 | -0.005 | -0.011 | 54.354 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 347 | LYS | 1 | 0.864 | 0.931 | 59.794 | 9.527 | 9.527 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 348 | ASP | -1 | -0.752 | -0.871 | 63.226 | -9.548 | -9.548 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 349 | GLY | 0 | 0.040 | 0.025 | 64.632 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 350 | GLU | -1 | -0.913 | -0.946 | 67.713 | -8.897 | -8.897 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 351 | GLY | 0 | -0.036 | -0.009 | 67.520 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 352 | ARG | 1 | 0.752 | 0.849 | 64.529 | 9.310 | 9.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 353 | GLU | -1 | -0.786 | -0.890 | 61.149 | -9.736 | -9.736 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 354 | LEU | 0 | -0.044 | -0.025 | 58.671 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 355 | THR | 0 | -0.007 | -0.007 | 53.057 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 356 | VAL | 0 | -0.031 | -0.007 | 50.185 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 357 | ARG | 1 | 0.911 | 0.961 | 46.160 | 12.430 | 12.430 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 358 | ARG | 1 | 0.806 | 0.876 | 45.356 | 12.629 | 12.629 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 359 | MET | 0 | -0.018 | 0.016 | 40.955 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 360 | PRO | 0 | 0.018 | 0.009 | 40.357 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 361 | ASN | 0 | 0.019 | -0.007 | 35.583 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 362 | PHE | 0 | -0.012 | -0.004 | 32.825 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 363 | PHE | 0 | -0.003 | 0.009 | 36.329 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 364 | GLU | -1 | -0.861 | -0.919 | 35.229 | -16.446 | -16.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 365 | ASN | 0 | -0.032 | -0.023 | 37.885 | 0.505 | 0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 366 | PHE | 0 | 0.016 | -0.008 | 41.618 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 367 | PRO | 0 | 0.006 | 0.002 | 44.357 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 368 | VAL | 0 | 0.031 | 0.027 | 48.096 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 369 | VAL | 0 | -0.019 | -0.010 | 50.527 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 370 | LEU | 0 | -0.012 | -0.002 | 52.818 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 371 | PHE | 0 | -0.011 | -0.016 | 52.226 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 372 | ASP | -1 | -0.695 | -0.829 | 56.971 | -9.950 | -9.950 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 373 | GLN | 0 | -0.016 | -0.029 | 58.109 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 374 | ASP | -1 | -0.933 | -0.945 | 59.819 | -9.695 | -9.695 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 375 | GLY | 0 | -0.024 | -0.005 | 57.223 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 376 | ILE | 0 | -0.074 | -0.045 | 57.482 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 377 | VAL | 0 | -0.044 | -0.019 | 55.650 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 378 | ARG | 1 | 0.808 | 0.890 | 58.317 | 9.844 | 9.844 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 379 | ALA | 0 | 0.040 | 0.010 | 58.591 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 380 | ASP | -1 | -0.901 | -0.957 | 54.363 | -10.997 | -10.997 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 381 | ILE | 0 | -0.041 | -0.018 | 52.203 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 382 | PRO | 0 | -0.014 | 0.000 | 52.644 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 383 | PHE | 0 | -0.021 | -0.016 | 46.878 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 384 | ARG | 1 | 0.944 | 0.964 | 51.517 | 11.285 | 11.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 385 | GLN | 0 | 0.018 | 0.002 | 54.017 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 386 | ALA | 0 | -0.016 | -0.014 | 57.116 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 387 | GLU | 0 | 0.042 | 0.044 | 59.426 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 388 | SER | 0 | -0.059 | -0.034 | 58.842 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 389 | LYS | 1 | 0.909 | 0.944 | 60.515 | 10.075 | 10.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 390 | TYR | 0 | 0.062 | 0.039 | 58.681 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 391 | GLY | 0 | 0.054 | 0.048 | 58.876 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 392 | ILE | 0 | 0.004 | 0.001 | 57.365 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 393 | GLU | -1 | -0.860 | -0.949 | 59.854 | -10.141 | -10.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 394 | GLN | 0 | -0.007 | 0.008 | 62.644 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 395 | THR | 0 | -0.041 | -0.025 | 62.381 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 396 | GLY | 0 | 0.014 | 0.013 | 64.649 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 397 | VAL | 0 | -0.063 | -0.029 | 59.667 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 398 | THR | 0 | -0.020 | -0.009 | 62.725 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 399 | VAL | 0 | -0.033 | -0.021 | 57.060 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 400 | SER | 0 | 0.009 | 0.017 | 60.503 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 401 | PHE | 0 | 0.011 | 0.006 | 54.217 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 402 | TYR | 0 | -0.034 | -0.002 | 58.299 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 403 | GLY | 0 | 0.035 | 0.015 | 57.414 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 404 | GLY | 0 | -0.024 | -0.023 | 55.062 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 405 | GLU | -1 | -0.921 | -0.976 | 52.348 | -11.338 | -11.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 406 | LEU | 0 | -0.083 | -0.041 | 55.977 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 407 | ASP | -1 | -0.783 | -0.859 | 58.719 | -9.779 | -9.779 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 408 | GLY | 0 | 0.005 | 0.005 | 60.820 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 409 | GLN | 0 | -0.053 | -0.012 | 60.491 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 410 | THR | 0 | -0.010 | -0.028 | 62.111 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 411 | PHE | 0 | -0.014 | -0.008 | 59.601 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 412 | SER | 0 | 0.052 | 0.001 | 62.766 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 413 | ASP | -1 | -0.849 | -0.906 | 62.002 | -9.756 | -9.756 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 414 | PRO | 0 | 0.060 | 0.010 | 60.752 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 415 | LYS | 1 | 0.901 | 0.952 | 57.731 | 9.686 | 9.686 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 416 | ASP | -1 | -0.825 | -0.901 | 56.583 | -10.627 | -10.627 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 417 | VAL | 0 | 0.023 | 0.030 | 56.630 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 418 | LYS | 1 | 0.875 | 0.932 | 54.768 | 10.689 | 10.689 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 419 | LYS | 1 | 0.821 | 0.913 | 52.536 | 10.563 | 10.563 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 420 | TYR | 0 | 0.056 | 0.007 | 51.806 | -0.354 | -0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 421 | ALA | 0 | 0.027 | 0.019 | 52.436 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 422 | ARG | 1 | 0.904 | 0.942 | 48.632 | 11.765 | 11.765 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 423 | ARG | 1 | 0.769 | 0.858 | 47.604 | 11.972 | 11.972 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 424 | ALA | 0 | 0.076 | 0.043 | 47.989 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 425 | GLN | 0 | -0.058 | -0.030 | 45.620 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 426 | LEU | 0 | -0.011 | -0.014 | 42.401 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 427 | GLY | 0 | -0.031 | -0.005 | 44.351 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 428 | GLU | -1 | -0.750 | -0.862 | 46.786 | -11.456 | -11.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 429 | PRO | 0 | -0.061 | -0.015 | 47.266 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 430 | PHE | 0 | 0.052 | 0.023 | 45.789 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 431 | GLU | -1 | -0.780 | -0.864 | 47.628 | -12.154 | -12.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 432 | PHE | 0 | -0.041 | -0.016 | 41.521 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 433 | ASP | -1 | -0.791 | -0.858 | 45.388 | -12.938 | -12.938 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 434 | ARG | 1 | 0.866 | 0.922 | 41.255 | 13.864 | 13.864 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 435 | SER | 0 | -0.066 | -0.043 | 41.615 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 436 | VAL | 0 | -0.024 | -0.013 | 41.501 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 437 | TYR | 0 | -0.020 | -0.026 | 36.707 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 438 | ASP | -1 | -0.966 | -0.963 | 37.185 | -15.493 | -15.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 439 | SER | 0 | -0.027 | -0.016 | 37.183 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 440 | ASP | -1 | -0.780 | -0.868 | 33.959 | -16.640 | -16.640 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 441 | GLY | 0 | -0.037 | -0.031 | 37.546 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 442 | LEU | 0 | -0.094 | -0.043 | 33.888 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 443 | PHE | 0 | 0.002 | 0.017 | 34.733 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 444 | ARG | 1 | 0.822 | 0.890 | 29.996 | 17.412 | 17.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 445 | THR | 0 | -0.060 | -0.049 | 26.923 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 446 | SER | 0 | 0.085 | 0.030 | 30.264 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 447 | ASN | 0 | 0.013 | -0.014 | 27.607 | -0.491 | -0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 448 | ARG | 1 | 0.766 | 0.868 | 26.942 | 16.818 | 16.818 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 449 | GLY | 0 | 0.002 | -0.002 | 27.047 | -0.548 | -0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 450 | PHE | 0 | -0.006 | 0.003 | 23.665 | -0.942 | -0.942 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 451 | PHE | 0 | -0.003 | 0.009 | 22.543 | -1.193 | -1.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 452 | ALA | 0 | 0.009 | -0.009 | 22.159 | -1.033 | -1.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 453 | PHE | 0 | 0.011 | 0.005 | 19.443 | -0.867 | -0.867 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 454 | PHE | 0 | 0.024 | -0.001 | 18.271 | -1.215 | -1.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 455 | HIS | 0 | 0.031 | 0.015 | 17.410 | -2.081 | -2.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 456 | VAL | 0 | -0.005 | 0.007 | 18.664 | -0.725 | -0.725 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 457 | ILE | 0 | -0.024 | -0.006 | 14.078 | -1.268 | -1.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 458 | PHE | 0 | -0.006 | -0.013 | 13.604 | -2.375 | -2.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 459 | GLY | 0 | 0.052 | 0.031 | 14.168 | -1.885 | -1.885 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 460 | LEU | 0 | -0.020 | -0.015 | 15.090 | -0.844 | -0.844 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 461 | LEU | 0 | -0.016 | -0.013 | 9.690 | -2.022 | -2.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 462 | TRP | 0 | -0.006 | -0.012 | 10.338 | -4.410 | -4.410 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 463 | PHE | 0 | 0.000 | 0.020 | 12.298 | -0.724 | -0.724 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 464 | PHE | 0 | 0.011 | 0.006 | 7.037 | -1.144 | -1.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 465 | GLY | 0 | 0.007 | -0.004 | 8.585 | -2.999 | -2.999 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 466 | HIS | 0 | -0.061 | -0.050 | 9.481 | -1.062 | -1.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 467 | ILE | 0 | 0.020 | 0.015 | 13.001 | -0.371 | -0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 468 | TRP | 0 | -0.018 | -0.004 | 4.896 | -1.677 | -1.677 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 469 | HIS | 1 | 0.814 | 0.872 | 6.777 | 65.452 | 65.452 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 470 | GLY | 0 | 0.041 | 0.018 | 11.057 | 1.007 | 1.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 471 | LEU | 0 | -0.002 | -0.003 | 12.646 | 1.527 | 1.527 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 472 | ARG | 1 | 0.837 | 0.883 | 6.663 | 69.780 | 69.780 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 473 | ALA | 0 | -0.085 | -0.034 | 11.221 | 0.621 | 0.621 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 474 | LEU | 0 | -0.039 | -0.016 | 13.445 | 2.002 | 2.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 475 | PHE | 0 | 0.030 | 0.027 | 14.158 | 2.159 | 2.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 476 | GLN | 0 | 0.000 | -0.006 | 12.087 | -1.425 | -1.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 477 | ASP | -1 | -0.914 | -0.954 | 12.783 | -35.294 | -35.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 478 | VAL | 0 | -0.004 | 0.000 | 14.353 | 1.069 | 1.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 479 | PHE | 0 | -0.109 | -0.059 | 9.211 | -2.742 | -2.742 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 480 | SER | -1 | -0.994 | -0.976 | 8.995 | -48.740 | -48.740 | 0.000 | 0.000 | 0.000 | 0.000 |