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: 74R7K
Calculation Name: 2AXT-A-Xray549
Preferred Name:
Target Type:
Ligand Name: chlorophyll a | pheophytin a | protoporphyrin ix containing fe | digalactosyl diacyl glycerol (dgdg) | 5-[(2e,6e,10e,14e,18e,22e)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-2,3-dimethylbenzo-1,4-quinone | 1,2-di-o-acyl-3-o-[6-deoxy-6-sulfo-alpha-d-glucopyranosyl]-sn-glycerol | beta-carotene | (1s)-2-(alpha-l-allopyranosyloxy)-1-[(tridecanoyloxy)methyl]ethyl palmitate | 1,2-dipalmitoyl-phosphatidyl-glycerole | dodecyl-beta-d-maltoside | oxygen evolving system | bicarbonate ion | calcium ion | fe (ii) ion
Ligand 3-letter code: CLA | PHO | HEM | DGD | PQ9 | SQD | BCR | MGE | LHG | LMT | OEC | BCT | CA | FE2
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2AXT
Chain ID: A
UniProt ID: P0A386
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 | 335 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -4419699.999476 |
|---|---|
| FMO2-HF: Nuclear repulsion | 4289090.375341 |
| FMO2-HF: Total energy | -130609.624134 |
| FMO2-MP2: Total energy | -130988.366015 |
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:10:SER)
Summations of interaction energy for
fragment #1(A:10:SER)
| 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. |
| -16.263 | -12.604 | 1.631 | -2.177 | -3.114 | -0.01 |
Interaction energy analysis for fragmet #1(A:10:SER)
| 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 | 12 | ASN | 0 | 0.095 | 0.049 | 3.387 | 6.542 | 9.502 | 0.018 | -1.415 | -1.563 | -0.005 |
| 4 | A | 13 | LEU | 0 | 0.014 | 0.002 | 2.099 | -1.755 | -1.112 | 1.614 | -0.752 | -1.505 | -0.005 |
| 5 | A | 14 | TRP | 0 | 0.062 | 0.030 | 4.547 | 1.782 | 1.838 | -0.001 | -0.010 | -0.046 | 0.000 |
| 6 | A | 15 | GLU | -1 | -0.857 | -0.918 | 6.651 | -34.292 | -34.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 16 | ARG | 1 | 0.992 | 0.997 | 5.408 | 30.613 | 30.613 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 17 | PHE | 0 | -0.041 | -0.020 | 7.248 | 1.867 | 1.867 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 18 | CYS | 0 | -0.006 | -0.002 | 9.783 | 2.104 | 2.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 19 | ASN | 0 | -0.036 | -0.020 | 9.847 | 2.369 | 2.369 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 20 | TRP | 0 | -0.037 | -0.008 | 11.261 | 0.900 | 0.900 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 21 | VAL | 0 | -0.026 | -0.022 | 12.958 | 1.248 | 1.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 22 | THR | 0 | -0.033 | -0.029 | 14.974 | 1.477 | 1.477 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 23 | SER | 0 | -0.041 | -0.017 | 15.081 | 0.707 | 0.707 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 24 | THR | 0 | -0.021 | -0.031 | 16.697 | 0.671 | 0.671 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 25 | ASP | -1 | -0.891 | -0.930 | 17.308 | -16.209 | -16.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 26 | ASN | 0 | 0.010 | 0.017 | 16.485 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 27 | ARG | 1 | 0.912 | 0.948 | 19.894 | 11.743 | 11.743 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 28 | LEU | 0 | -0.023 | -0.014 | 22.727 | 0.747 | 0.747 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 29 | TYR | 0 | 0.020 | 0.008 | 19.689 | -0.424 | -0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 30 | VAL | 0 | -0.009 | 0.009 | 17.740 | 0.649 | 0.649 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 31 | GLY | 0 | 0.066 | 0.039 | 19.681 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 32 | TRP | 0 | -0.013 | -0.028 | 14.325 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 33 | PHE | 0 | 0.017 | 0.014 | 20.622 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 34 | GLY | 0 | -0.007 | -0.010 | 22.624 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 35 | VAL | 0 | -0.024 | -0.013 | 17.799 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 36 | ILE | 0 | 0.041 | 0.027 | 20.900 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 37 | MET | 0 | -0.034 | 0.000 | 24.248 | 0.368 | 0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 38 | ILE | 0 | -0.003 | 0.003 | 21.783 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 39 | PRO | 0 | 0.009 | -0.005 | 22.600 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 40 | THR | 0 | -0.001 | 0.006 | 25.406 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 41 | LEU | 0 | -0.010 | -0.010 | 28.591 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 42 | LEU | 0 | -0.037 | -0.015 | 25.582 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 43 | ALA | 0 | 0.026 | 0.015 | 29.447 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 44 | ALA | 0 | 0.022 | 0.013 | 31.097 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 45 | THR | 0 | -0.025 | -0.012 | 32.189 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 46 | ILE | 0 | -0.002 | 0.001 | 30.244 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 47 | CYS | 0 | 0.005 | 0.011 | 34.454 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 48 | PHE | 0 | -0.018 | -0.005 | 36.794 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 49 | VAL | 0 | 0.002 | -0.006 | 37.300 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 50 | ILE | 0 | -0.024 | -0.011 | 36.102 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 51 | ALA | 0 | 0.027 | 0.014 | 40.063 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 52 | PHE | 0 | -0.014 | 0.000 | 42.415 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 53 | ILE | 0 | -0.019 | -0.006 | 41.485 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 54 | ALA | 0 | -0.044 | -0.036 | 44.100 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 55 | ALA | 0 | 0.032 | 0.015 | 44.211 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 56 | PRO | 0 | 0.014 | 0.020 | 46.400 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 57 | PRO | 0 | -0.048 | -0.026 | 49.417 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 58 | VAL | 0 | 0.017 | 0.031 | 47.835 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 59 | ASP | 0 | -0.079 | -0.054 | 50.967 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 60 | ILE | 0 | 0.034 | 0.024 | 51.100 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 61 | ASP | -1 | -0.800 | -0.907 | 52.456 | -5.466 | -5.466 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 62 | GLY | 0 | -0.018 | -0.008 | 55.130 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 63 | ILE | 0 | -0.010 | 0.003 | 56.151 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 64 | ARG | 1 | 0.896 | 0.947 | 56.350 | 5.338 | 5.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 65 | GLU | -1 | -0.761 | -0.839 | 57.952 | -4.932 | -4.932 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 66 | PRO | 0 | -0.040 | -0.022 | 53.978 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 67 | VAL | 0 | 0.052 | 0.028 | 53.493 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 68 | SER | 0 | 0.004 | 0.005 | 52.293 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 69 | GLY | 0 | 0.037 | 0.037 | 49.791 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 70 | SER | 0 | 0.014 | 0.003 | 47.138 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 71 | LEU | 0 | -0.029 | -0.014 | 46.704 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 72 | LEU | 0 | -0.040 | -0.030 | 47.027 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 73 | TYR | 0 | -0.041 | -0.019 | 49.055 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 74 | GLY | 0 | 0.013 | 0.014 | 52.646 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 75 | ASN | 0 | -0.047 | -0.003 | 51.304 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 76 | ASN | 0 | 0.026 | 0.010 | 52.234 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 77 | ILE | 0 | 0.037 | -0.009 | 47.755 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 78 | ILE | 0 | -0.016 | 0.003 | 49.919 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 79 | THR | 0 | -0.038 | -0.066 | 52.670 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 80 | GLY | 0 | 0.019 | 0.033 | 49.776 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 81 | ALA | 0 | -0.028 | -0.037 | 47.449 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 82 | VAL | 0 | -0.038 | -0.008 | 42.250 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 83 | VAL | 0 | -0.009 | -0.011 | 45.552 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 84 | PRO | 0 | 0.011 | -0.001 | 46.397 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 85 | SER | 0 | -0.024 | -0.003 | 44.980 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 86 | SER | 0 | 0.026 | 0.008 | 47.054 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 87 | ASN | 0 | -0.007 | -0.017 | 50.040 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 88 | ALA | 0 | -0.039 | -0.019 | 52.524 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 89 | ILE | 0 | -0.062 | -0.015 | 45.750 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 90 | GLY | 0 | 0.073 | 0.039 | 48.604 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 91 | LEU | 0 | -0.018 | -0.014 | 45.727 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 92 | HIS | 0 | -0.057 | -0.014 | 44.850 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 93 | PHE | 0 | -0.038 | -0.019 | 35.577 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 94 | TYR | 0 | 0.003 | -0.028 | 41.602 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 95 | PRO | 0 | 0.003 | 0.009 | 36.730 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 96 | ILE | 0 | -0.015 | -0.021 | 35.666 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 97 | TRP | 0 | -0.028 | -0.023 | 33.237 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 98 | GLU | -1 | -0.951 | -0.965 | 38.660 | -7.167 | -7.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 99 | ALA | 0 | -0.022 | 0.003 | 41.765 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 100 | ALA | 0 | -0.040 | -0.017 | 42.945 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 101 | SER | 0 | -0.035 | -0.021 | 44.040 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 102 | LEU | 0 | 0.040 | 0.008 | 39.150 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 103 | ASP | -1 | -0.885 | -0.945 | 43.225 | -6.509 | -6.509 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 104 | GLU | -1 | -0.818 | -0.881 | 46.566 | -6.402 | -6.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 105 | TRP | 0 | 0.035 | 0.012 | 38.719 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 106 | LEU | 0 | -0.052 | -0.030 | 42.898 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 107 | TYR | 0 | 0.009 | 0.014 | 45.788 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 108 | ASN | 0 | -0.028 | -0.027 | 47.441 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 109 | GLY | 0 | 0.083 | 0.032 | 46.291 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 110 | GLY | 0 | 0.031 | 0.009 | 42.651 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 111 | PRO | 0 | -0.032 | -0.038 | 40.118 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 112 | TYR | 0 | -0.006 | 0.004 | 40.113 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 113 | GLN | 0 | 0.062 | 0.032 | 40.140 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 114 | LEU | 0 | -0.029 | -0.006 | 33.878 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 115 | ILE | 0 | -0.021 | -0.016 | 35.805 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 116 | ILE | 0 | 0.005 | 0.009 | 36.782 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 117 | PHE | 0 | -0.007 | 0.005 | 35.902 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 118 | HIS | 0 | 0.021 | 0.005 | 30.094 | -0.394 | -0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 119 | PHE | 0 | 0.005 | 0.001 | 32.805 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 120 | LEU | 0 | 0.008 | 0.015 | 34.553 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 121 | LEU | 0 | 0.031 | 0.039 | 29.394 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 122 | GLY | 0 | 0.046 | 0.011 | 29.664 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 123 | ALA | 0 | 0.015 | 0.002 | 30.546 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 124 | SER | 0 | 0.019 | -0.019 | 32.148 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 125 | CYS | 0 | -0.081 | -0.035 | 27.004 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 126 | TYR | 0 | -0.020 | -0.020 | 28.302 | -0.418 | -0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 127 | MET | 0 | -0.024 | 0.005 | 30.204 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 128 | GLY | 0 | 0.037 | 0.015 | 28.726 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 129 | ARG | 1 | 0.893 | 0.920 | 24.688 | 11.105 | 11.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 130 | GLN | 0 | -0.008 | -0.010 | 27.211 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 131 | TRP | 0 | -0.003 | 0.022 | 24.848 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 132 | GLU | -1 | -0.768 | -0.854 | 21.316 | -13.682 | -13.682 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 133 | LEU | 0 | 0.014 | 0.003 | 24.175 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 134 | SER | 0 | -0.050 | -0.048 | 25.823 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 135 | TYR | 0 | -0.003 | -0.007 | 23.773 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 136 | ARG | 1 | 0.871 | 0.923 | 20.039 | 13.771 | 13.771 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 137 | LEU | 0 | 0.001 | 0.001 | 23.291 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 138 | GLY | 0 | -0.016 | 0.012 | 25.916 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 139 | MET | 0 | -0.046 | 0.002 | 27.554 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 140 | ARG | 1 | 0.930 | 0.948 | 30.896 | 8.162 | 8.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 141 | PRO | 0 | 0.079 | 0.040 | 32.066 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 142 | TRP | 0 | -0.017 | -0.025 | 33.344 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 143 | ILE | 0 | 0.050 | 0.031 | 33.592 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 144 | CYS | 0 | 0.013 | 0.010 | 32.662 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 145 | VAL | 0 | -0.001 | -0.003 | 34.779 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 146 | ALA | 0 | 0.033 | 0.035 | 38.130 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 147 | TYR | 0 | 0.005 | -0.008 | 34.697 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 148 | SER | 0 | -0.005 | -0.032 | 38.118 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 149 | ALA | 0 | 0.022 | 0.033 | 39.169 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 150 | PRO | 0 | 0.020 | 0.001 | 40.145 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 151 | LEU | 0 | -0.013 | 0.008 | 35.511 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 152 | ALA | 0 | 0.021 | 0.004 | 39.456 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 153 | SER | 0 | 0.006 | -0.015 | 42.111 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 154 | ALA | 0 | 0.002 | 0.003 | 40.355 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 155 | PHE | 0 | 0.016 | -0.004 | 36.124 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 156 | ALA | 0 | -0.016 | -0.003 | 41.816 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 157 | VAL | 0 | -0.019 | -0.012 | 45.404 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 158 | PHE | 0 | -0.021 | -0.015 | 41.090 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 159 | LEU | 0 | 0.000 | -0.002 | 39.696 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 160 | ILE | 0 | -0.031 | -0.018 | 43.163 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 161 | TYR | 0 | 0.067 | 0.032 | 46.120 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 162 | PRO | 0 | 0.002 | 0.011 | 45.515 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 163 | ILE | 0 | -0.054 | -0.035 | 43.258 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 164 | GLY | 0 | -0.062 | -0.021 | 47.832 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 165 | GLN | 0 | -0.007 | -0.015 | 51.249 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 166 | GLY | 0 | 0.006 | 0.018 | 50.855 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 167 | SER | 0 | -0.043 | -0.054 | 49.649 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 168 | PHE | 0 | -0.031 | -0.027 | 42.782 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 169 | SER | 0 | -0.032 | -0.001 | 47.469 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 170 | ASP | -1 | -0.823 | -0.882 | 50.419 | -5.741 | -5.741 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 171 | GLY | 0 | 0.009 | -0.008 | 47.943 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 172 | MET | 0 | -0.075 | -0.015 | 45.986 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 173 | PRO | 0 | 0.056 | 0.041 | 46.627 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 174 | LEU | 0 | -0.015 | -0.006 | 41.296 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 175 | GLY | 0 | 0.069 | 0.005 | 45.380 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 176 | ILE | 0 | -0.045 | 0.009 | 47.950 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 177 | SER | 0 | 0.015 | 0.002 | 50.477 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 178 | GLY | 0 | 0.044 | 0.013 | 51.528 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 179 | THR | 0 | -0.011 | -0.015 | 49.265 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 180 | PHE | 0 | 0.007 | -0.015 | 51.425 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 181 | ASN | 0 | -0.033 | -0.008 | 54.699 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 182 | PHE | 0 | 0.083 | 0.042 | 50.514 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 183 | MET | 0 | -0.034 | -0.021 | 53.369 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 184 | ILE | 0 | -0.028 | -0.017 | 55.605 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 185 | VAL | 0 | 0.051 | 0.028 | 57.037 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 186 | PHE | 0 | 0.017 | 0.006 | 52.301 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 187 | GLN | 0 | -0.097 | -0.078 | 57.203 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 188 | ALA | 0 | 0.018 | -0.003 | 60.171 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 189 | GLU | -1 | -0.848 | -0.903 | 57.908 | -5.268 | -5.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 190 | HIS | 1 | 0.821 | 0.883 | 56.507 | 5.463 | 5.463 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 191 | ASN | 0 | 0.007 | 0.003 | 60.099 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 192 | ILE | 0 | 0.066 | 0.027 | 54.599 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 193 | LEU | 0 | -0.030 | -0.015 | 59.174 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 194 | MET | 0 | -0.057 | -0.018 | 61.142 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 195 | HIS | 0 | 0.103 | 0.042 | 56.643 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 196 | PRO | 0 | -0.008 | 0.002 | 58.659 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 197 | PHE | 0 | -0.030 | -0.018 | 53.529 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 198 | HIS | 0 | 0.057 | 0.027 | 53.993 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 199 | GLN | 0 | -0.039 | -0.016 | 55.669 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 200 | LEU | 0 | 0.004 | -0.002 | 54.307 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 201 | GLY | 0 | 0.051 | 0.040 | 52.089 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 202 | VAL | 0 | -0.022 | -0.014 | 52.944 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 203 | ALA | 0 | 0.007 | 0.005 | 55.588 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 204 | GLY | 0 | 0.030 | 0.022 | 51.640 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 205 | VAL | 0 | -0.011 | -0.006 | 49.957 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 206 | PHE | 0 | -0.008 | -0.009 | 52.057 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 207 | GLY | 0 | 0.013 | 0.013 | 54.970 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 208 | GLY | 0 | 0.017 | 0.005 | 50.534 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 209 | ALA | 0 | -0.015 | -0.005 | 51.100 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 210 | LEU | 0 | 0.004 | 0.008 | 52.523 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 211 | PHE | 0 | 0.008 | -0.020 | 51.955 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 212 | CYS | 0 | -0.031 | -0.003 | 48.483 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 213 | ALA | 0 | 0.014 | 0.009 | 50.611 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 214 | MET | 0 | -0.018 | -0.015 | 53.572 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 215 | HIS | 0 | -0.008 | 0.001 | 46.501 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 216 | GLY | 0 | 0.057 | 0.027 | 50.127 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 217 | SER | 0 | -0.009 | 0.014 | 50.961 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 218 | LEU | 0 | 0.000 | 0.000 | 54.065 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 219 | VAL | 0 | -0.009 | 0.011 | 48.348 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 220 | THR | 0 | -0.001 | -0.018 | 51.800 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 221 | SER | 0 | -0.079 | -0.051 | 53.074 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 222 | SER | 0 | -0.078 | -0.051 | 54.007 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 223 | LEU | 0 | 0.010 | 0.013 | 49.870 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 224 | ILE | 0 | -0.009 | 0.008 | 50.614 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 225 | ARG | 1 | 0.910 | 0.952 | 52.825 | 5.333 | 5.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 226 | GLU | -1 | -0.908 | -0.962 | 49.290 | -6.359 | -6.359 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 227 | THR | 0 | -0.035 | -0.008 | 50.800 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 228 | THR | 0 | -0.091 | -0.071 | 53.409 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 229 | GLU | -1 | -0.921 | -0.975 | 56.115 | -5.412 | -5.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 230 | THR | 0 | -0.087 | -0.036 | 57.316 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 231 | GLU | -1 | -0.841 | -0.887 | 51.917 | -6.094 | -6.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 232 | SER | 0 | -0.033 | -0.011 | 49.527 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 233 | ALA | 0 | 0.093 | 0.028 | 50.506 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 234 | ASN | 0 | -0.027 | -0.025 | 46.140 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 235 | TYR | 0 | -0.031 | -0.016 | 46.026 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 236 | GLY | 0 | 0.010 | 0.019 | 46.738 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 237 | TYR | 0 | -0.008 | 0.017 | 39.934 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 238 | LYS | 1 | 0.935 | 0.961 | 40.506 | 7.249 | 7.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 239 | PHE | 0 | -0.015 | -0.028 | 32.609 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 240 | GLY | 0 | -0.028 | -0.013 | 36.063 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 241 | GLN | 0 | -0.026 | 0.003 | 37.012 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 242 | GLU | -1 | -0.942 | -0.971 | 39.140 | -8.042 | -8.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 243 | GLU | -1 | -0.976 | -0.984 | 41.278 | -6.638 | -6.638 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 244 | GLU | -1 | -0.897 | -0.947 | 44.246 | -6.964 | -6.964 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 245 | THR | 0 | 0.025 | 0.003 | 45.849 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 246 | TYR | 0 | -0.028 | -0.016 | 47.036 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 247 | ASN | 0 | 0.037 | 0.017 | 50.797 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 248 | ILE | 0 | 0.027 | 0.006 | 48.330 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 249 | VAL | 0 | -0.004 | -0.002 | 52.874 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 250 | ALA | 0 | -0.006 | -0.001 | 56.185 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 251 | ALA | 0 | 0.024 | 0.019 | 54.712 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 252 | HIS | 0 | -0.061 | -0.029 | 56.327 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 253 | GLY | 0 | 0.001 | 0.002 | 57.891 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 254 | TYR | 0 | 0.022 | 0.008 | 59.835 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 255 | PHE | 0 | 0.039 | 0.012 | 57.510 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 256 | GLY | 0 | -0.015 | -0.014 | 60.731 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 257 | ARG | 1 | 0.802 | 0.870 | 62.592 | 4.984 | 4.984 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 258 | LEU | 0 | -0.036 | 0.010 | 62.093 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 259 | ILE | 0 | -0.007 | 0.004 | 61.830 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 260 | PHE | 0 | 0.027 | 0.001 | 64.621 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 261 | GLN | 0 | 0.041 | 0.027 | 63.649 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 262 | TYR | 0 | 0.003 | -0.017 | 61.681 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 263 | ALA | 0 | -0.018 | 0.015 | 61.387 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 264 | SER | 0 | 0.007 | 0.008 | 57.773 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 265 | PHE | 0 | -0.015 | -0.004 | 52.477 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 266 | ASN | 0 | 0.045 | 0.021 | 54.698 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 267 | ASN | 0 | 0.023 | 0.017 | 48.968 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 268 | SER | 0 | 0.116 | 0.045 | 46.749 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 269 | ARG | 1 | 0.965 | 0.988 | 41.556 | 7.289 | 7.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 270 | SER | 0 | -0.006 | -0.002 | 46.183 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 271 | LEU | 0 | 0.048 | 0.032 | 49.207 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 272 | HIS | 0 | -0.002 | -0.026 | 44.188 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 273 | PHE | 0 | -0.039 | -0.009 | 44.499 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 274 | PHE | 0 | 0.010 | 0.006 | 46.144 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 275 | LEU | 0 | -0.020 | -0.011 | 46.902 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 276 | ALA | 0 | -0.016 | -0.003 | 43.161 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 277 | ALA | 0 | -0.021 | -0.013 | 45.132 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 278 | TRP | 0 | -0.029 | -0.015 | 47.205 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 279 | PRO | 0 | 0.019 | 0.006 | 46.447 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 280 | VAL | 0 | -0.016 | 0.004 | 43.091 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 281 | VAL | 0 | 0.006 | 0.000 | 45.806 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 282 | GLY | 0 | 0.043 | 0.020 | 48.468 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 283 | VAL | 0 | -0.005 | -0.011 | 45.546 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 284 | TRP | 0 | -0.009 | -0.007 | 41.764 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 285 | PHE | 0 | -0.021 | 0.005 | 47.077 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 286 | THR | 0 | 0.036 | 0.017 | 49.247 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 287 | ALA | 0 | -0.029 | 0.002 | 45.586 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 288 | LEU | 0 | 0.010 | 0.006 | 47.276 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 289 | GLY | 0 | 0.012 | 0.010 | 49.546 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 290 | ILE | 0 | -0.022 | -0.009 | 49.047 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 291 | SER | 0 | -0.005 | -0.027 | 47.411 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 292 | THR | 0 | -0.088 | -0.043 | 49.644 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 293 | MET | 0 | -0.060 | -0.023 | 53.160 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 294 | ALA | 0 | 0.013 | 0.027 | 50.678 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 295 | PHE | 0 | -0.025 | -0.007 | 48.697 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 296 | ASN | 0 | 0.006 | 0.007 | 54.493 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 297 | LEU | 0 | -0.015 | 0.009 | 56.955 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 298 | ASN | 0 | 0.027 | 0.011 | 57.976 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 299 | GLY | 0 | 0.012 | 0.004 | 60.213 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 300 | PHE | 0 | -0.066 | -0.032 | 61.606 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 301 | ASN | 0 | 0.039 | 0.018 | 65.117 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 302 | PHE | 0 | 0.014 | -0.001 | 68.053 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 303 | ASN | 0 | -0.010 | -0.005 | 69.702 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 304 | HIS | 0 | -0.079 | -0.051 | 73.225 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 305 | SER | 0 | -0.002 | -0.003 | 74.319 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 306 | VAL | 0 | -0.068 | -0.042 | 77.019 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 307 | ILE | 0 | 0.024 | 0.030 | 80.099 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 308 | ASP | -1 | -0.773 | -0.884 | 82.706 | -3.604 | -3.604 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 309 | ALA | 0 | -0.022 | -0.021 | 86.287 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 310 | LYS | 1 | 0.854 | 0.939 | 89.383 | 3.532 | 3.532 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 311 | GLY | 0 | 0.020 | 0.010 | 86.165 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 312 | ASN | 0 | -0.081 | -0.064 | 85.536 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 313 | VAL | 0 | 0.020 | 0.013 | 79.330 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 314 | ILE | 0 | -0.027 | -0.007 | 81.688 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 315 | ASN | 0 | -0.021 | -0.003 | 77.811 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 316 | THR | 0 | -0.006 | -0.003 | 74.457 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 317 | TRP | 0 | 0.039 | -0.008 | 71.790 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 318 | ALA | 0 | 0.027 | 0.024 | 70.199 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 319 | ASP | -1 | -0.715 | -0.852 | 70.829 | -4.262 | -4.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 320 | ILE | 0 | -0.061 | -0.025 | 72.409 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 321 | ILE | 0 | 0.025 | 0.012 | 66.586 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 322 | ASN | 0 | 0.038 | 0.040 | 68.649 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 323 | ARG | 1 | 0.908 | 0.954 | 69.812 | 4.173 | 4.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 324 | ALA | 0 | 0.005 | 0.004 | 68.245 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 325 | ASN | 0 | 0.011 | -0.005 | 64.347 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 326 | LEU | 0 | 0.028 | 0.019 | 66.575 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 327 | GLY | 0 | -0.026 | -0.004 | 68.797 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 328 | MET | 0 | -0.068 | -0.027 | 63.276 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 329 | GLU | -1 | -0.900 | -0.952 | 64.400 | -4.704 | -4.704 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 330 | VAL | 0 | -0.035 | -0.010 | 65.468 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 331 | MET | 0 | -0.045 | -0.019 | 65.892 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 332 | HIS | 1 | 0.786 | 0.894 | 59.544 | 5.036 | 5.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 333 | GLU | -1 | -0.780 | -0.904 | 58.426 | -5.201 | -5.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 334 | ARG | 1 | 0.785 | 0.882 | 61.438 | 4.967 | 4.967 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 335 | ASN | 0 | -0.066 | -0.048 | 63.163 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 336 | ALA | 0 | 0.008 | 0.000 | 60.333 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 337 | HIS | 1 | 0.857 | 0.950 | 61.457 | 4.989 | 4.989 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 338 | ASN | 0 | 0.016 | 0.004 | 64.745 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 339 | PHE | 0 | -0.039 | -0.028 | 64.997 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 340 | PRO | 0 | -0.024 | -0.024 | 68.022 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 341 | LEU | 0 | -0.030 | -0.002 | 66.956 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 342 | ASP | -1 | -0.845 | -0.933 | 61.965 | -5.060 | -5.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 343 | LEU | 0 | -0.083 | -0.054 | 61.644 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 344 | ALA | -1 | -0.866 | -0.898 | 57.029 | -5.453 | -5.453 | 0.000 | 0.000 | 0.000 | 0.000 |