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: MZ7YZ
Calculation Name: 2AXT-B-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: B
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 | 488 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -8345195.543881 |
|---|---|
| FMO2-HF: Nuclear repulsion | 8157912.082394 |
| FMO2-HF: Total energy | -187283.461487 |
| FMO2-MP2: Total energy | -187836.457997 |
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(B:2:GLY)
Summations of interaction energy for
fragment #1(B:2:GLY)
| 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. |
| -29.19 | -28.348 | -0.007 | -0.271 | -0.564 | 0 |
Interaction energy analysis for fragmet #1(B:2:GLY)
| 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 | B | 4 | PRO | 0 | 0.028 | 0.008 | 3.834 | 2.788 | 3.630 | -0.007 | -0.271 | -0.564 | 0.000 |
| 4 | B | 5 | TRP | 0 | 0.108 | 0.041 | 6.381 | 1.898 | 1.898 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | B | 6 | TYR | 0 | 0.026 | 0.009 | 8.942 | 0.924 | 0.924 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | B | 7 | ARG | 1 | 0.930 | 0.973 | 8.406 | 32.425 | 32.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | B | 8 | VAL | 0 | 0.027 | 0.035 | 7.989 | -0.503 | -0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | B | 9 | HIS | 0 | 0.057 | 0.021 | 9.820 | -0.649 | -0.649 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | B | 10 | THR | 0 | -0.040 | -0.048 | 10.472 | 1.654 | 1.654 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | B | 11 | VAL | 0 | -0.053 | -0.023 | 10.387 | 0.660 | 0.660 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | B | 12 | LEU | 0 | 0.029 | 0.013 | 12.202 | 1.044 | 1.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | B | 13 | ILE | 0 | -0.038 | -0.015 | 14.946 | 1.130 | 1.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | B | 14 | ASN | 0 | -0.007 | -0.010 | 15.524 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | B | 15 | ASP | -1 | -0.806 | -0.900 | 17.052 | -16.316 | -16.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | B | 16 | PRO | 0 | 0.012 | -0.005 | 18.962 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | B | 17 | GLY | 0 | 0.065 | 0.051 | 22.047 | 0.404 | 0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | B | 18 | ARG | 1 | 0.857 | 0.921 | 16.024 | 17.117 | 17.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | B | 19 | LEU | 0 | -0.042 | -0.011 | 19.344 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | B | 20 | ILE | 0 | 0.014 | 0.008 | 20.645 | 0.321 | 0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | B | 21 | ALA | 0 | -0.003 | 0.002 | 21.206 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | B | 22 | ALA | 0 | -0.002 | -0.001 | 19.122 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | B | 23 | HIS | 0 | -0.010 | -0.009 | 21.205 | 0.708 | 0.708 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | B | 24 | LEU | 0 | -0.015 | 0.014 | 24.355 | 0.474 | 0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | B | 25 | MET | 0 | 0.012 | 0.012 | 22.144 | 0.525 | 0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | B | 26 | HIS | 0 | -0.016 | -0.008 | 23.475 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | B | 27 | THR | 0 | -0.011 | -0.028 | 25.110 | 0.424 | 0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | B | 28 | ALA | 0 | -0.020 | -0.006 | 27.588 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | B | 29 | LEU | 0 | 0.000 | 0.000 | 23.973 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | B | 30 | VAL | 0 | -0.012 | 0.003 | 28.380 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | B | 31 | ALA | 0 | 0.009 | 0.006 | 30.658 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | B | 32 | GLY | 0 | 0.050 | 0.016 | 31.891 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | B | 33 | TRP | 0 | -0.019 | 0.001 | 31.338 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | B | 34 | ALA | 0 | 0.024 | 0.010 | 33.212 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | B | 35 | GLY | 0 | 0.025 | 0.007 | 36.297 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | B | 36 | SER | 0 | -0.037 | -0.039 | 34.785 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | B | 37 | MET | 0 | -0.057 | -0.013 | 36.514 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | B | 38 | ALA | 0 | 0.032 | 0.015 | 38.271 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | B | 39 | LEU | 0 | -0.009 | -0.013 | 39.585 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | B | 40 | TYR | 0 | -0.012 | -0.002 | 39.395 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | B | 41 | GLU | -1 | -0.723 | -0.846 | 41.488 | -7.391 | -7.391 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | B | 42 | LEU | 0 | -0.018 | -0.017 | 43.977 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | B | 43 | ALA | 0 | -0.054 | -0.011 | 44.095 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | B | 44 | THR | 0 | -0.087 | -0.068 | 44.174 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | B | 45 | PHE | 0 | -0.031 | -0.011 | 47.020 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | B | 46 | ASP | -1 | -0.829 | -0.887 | 49.190 | -5.721 | -5.721 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | B | 47 | PRO | 0 | -0.035 | -0.021 | 52.938 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | B | 48 | SER | 0 | -0.082 | -0.063 | 55.091 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | B | 49 | ASP | -1 | -0.722 | -0.862 | 57.415 | -5.280 | -5.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | B | 50 | PRO | 0 | -0.035 | -0.007 | 56.930 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | B | 51 | VAL | 0 | -0.083 | -0.048 | 58.005 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | B | 52 | LEU | 0 | -0.031 | -0.031 | 58.739 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | B | 53 | ASN | 0 | 0.037 | 0.022 | 53.833 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | B | 54 | PRO | 0 | 0.052 | 0.042 | 53.733 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | B | 55 | MET | 0 | 0.019 | 0.013 | 48.871 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | B | 56 | TRP | 0 | -0.051 | -0.014 | 47.996 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | B | 57 | ARG | 1 | 0.791 | 0.863 | 48.457 | 5.894 | 5.894 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | B | 58 | GLN | 0 | -0.003 | -0.017 | 48.834 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | B | 59 | GLY | 0 | -0.052 | -0.027 | 44.953 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | B | 60 | MET | 0 | -0.051 | 0.009 | 43.487 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | B | 61 | PHE | 0 | -0.061 | -0.051 | 37.082 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | B | 62 | VAL | 0 | -0.018 | -0.039 | 39.036 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | B | 63 | LEU | 0 | 0.015 | 0.005 | 42.028 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | B | 64 | PRO | 0 | 0.025 | 0.007 | 44.478 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | B | 65 | PHE | 0 | -0.049 | -0.033 | 41.225 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | B | 66 | MET | 0 | -0.054 | -0.009 | 43.898 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | B | 67 | ALA | 0 | 0.055 | 0.031 | 46.178 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | B | 68 | ARG | 1 | 0.865 | 0.928 | 43.403 | 7.234 | 7.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | B | 69 | LEU | 0 | -0.023 | -0.018 | 44.422 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | B | 70 | GLY | 0 | 0.064 | 0.027 | 48.792 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | B | 71 | VAL | 0 | -0.044 | -0.010 | 47.372 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | B | 72 | THR | 0 | 0.023 | -0.004 | 50.003 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | B | 73 | GLY | 0 | 0.041 | 0.035 | 52.469 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | B | 74 | SER | 0 | -0.040 | -0.040 | 51.395 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | B | 75 | TRP | 0 | -0.034 | -0.046 | 47.758 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | B | 76 | SER | 0 | -0.079 | -0.041 | 52.941 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | B | 77 | GLY | 0 | 0.006 | 0.014 | 55.527 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | B | 78 | TRP | 0 | 0.023 | 0.010 | 51.035 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | B | 79 | SER | 0 | 0.040 | 0.003 | 55.875 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | B | 80 | ILE | 0 | -0.028 | -0.024 | 51.674 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | B | 81 | THR | 0 | -0.081 | -0.079 | 55.137 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | B | 82 | GLY | 0 | -0.004 | 0.008 | 58.419 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | B | 83 | GLU | -1 | -0.917 | -0.916 | 60.257 | -5.213 | -5.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | B | 84 | THR | 0 | -0.031 | -0.034 | 61.162 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | B | 85 | GLY | 0 | -0.010 | 0.001 | 62.124 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | B | 86 | ILE | 0 | -0.014 | 0.009 | 57.402 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | B | 87 | ASP | -1 | -0.910 | -0.969 | 58.343 | -5.369 | -5.369 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | B | 88 | PRO | 0 | -0.036 | -0.004 | 53.459 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | B | 89 | GLY | 0 | 0.026 | 0.016 | 54.428 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | B | 90 | PHE | 0 | -0.011 | -0.016 | 45.580 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | B | 91 | TRP | 0 | -0.026 | -0.021 | 44.481 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | B | 92 | SER | 0 | 0.058 | 0.020 | 49.821 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | B | 93 | PHE | 0 | 0.031 | -0.009 | 47.020 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | B | 94 | GLU | -1 | -0.749 | -0.812 | 45.578 | -6.594 | -6.594 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | B | 95 | GLY | 0 | 0.035 | 0.030 | 45.123 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | B | 96 | VAL | 0 | -0.022 | -0.017 | 42.560 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | B | 97 | ALA | 0 | 0.013 | 0.018 | 41.185 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | B | 98 | LEU | 0 | 0.001 | -0.002 | 40.274 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | B | 99 | ALA | 0 | 0.007 | -0.001 | 40.521 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | B | 100 | HIS | 0 | -0.060 | -0.029 | 36.752 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | B | 101 | ILE | 0 | 0.017 | 0.022 | 36.066 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | B | 102 | VAL | 0 | -0.007 | 0.004 | 35.890 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | B | 103 | LEU | 0 | -0.007 | -0.002 | 34.671 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | B | 104 | SER | 0 | -0.048 | -0.037 | 31.860 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | B | 105 | GLY | 0 | 0.043 | 0.020 | 31.341 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | B | 106 | LEU | 0 | -0.010 | -0.011 | 32.179 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | B | 107 | LEU | 0 | -0.004 | -0.001 | 29.841 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | B | 108 | PHE | 0 | 0.039 | 0.016 | 25.457 | -0.451 | -0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | B | 109 | LEU | 0 | 0.001 | -0.001 | 27.473 | -0.383 | -0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | B | 110 | ALA | 0 | 0.003 | 0.003 | 28.878 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | B | 111 | ALA | 0 | -0.007 | -0.008 | 24.337 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | B | 112 | CYS | 0 | -0.050 | -0.026 | 24.167 | -0.626 | -0.626 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | B | 113 | TRP | 0 | -0.005 | 0.002 | 24.820 | -0.370 | -0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | B | 114 | HIS | 0 | 0.034 | 0.003 | 24.658 | -0.392 | -0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | B | 115 | TRP | 0 | -0.004 | 0.007 | 15.489 | -0.665 | -0.665 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | B | 116 | VAL | 0 | -0.017 | -0.006 | 21.043 | -0.704 | -0.704 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | B | 117 | TYR | 0 | -0.048 | -0.028 | 23.244 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | B | 118 | TRP | 0 | -0.023 | -0.001 | 19.400 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | B | 119 | ASP | -1 | -0.824 | -0.886 | 22.258 | -13.281 | -13.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | B | 120 | LEU | 0 | -0.021 | -0.011 | 23.826 | 0.608 | 0.608 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | B | 121 | GLU | -1 | -0.894 | -0.949 | 27.198 | -10.298 | -10.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | B | 122 | LEU | 0 | -0.048 | -0.027 | 29.536 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | B | 123 | PHE | 0 | -0.033 | -0.018 | 24.702 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | B | 124 | ARG | 1 | 0.846 | 0.898 | 21.875 | 12.696 | 12.696 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | B | 125 | ASP | -1 | -0.844 | -0.905 | 26.987 | -10.264 | -10.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | B | 126 | PRO | 0 | 0.012 | -0.004 | 29.068 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | B | 127 | ARG | 1 | 0.866 | 0.950 | 31.155 | 9.649 | 9.649 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | B | 128 | THR | 0 | -0.050 | -0.033 | 26.332 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | B | 129 | GLY | 0 | 0.039 | 0.020 | 25.279 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | B | 130 | GLU | -1 | -0.957 | -0.982 | 22.283 | -13.911 | -13.911 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | B | 131 | PRO | 0 | -0.033 | -0.025 | 20.076 | 0.513 | 0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | B | 132 | ALA | 0 | -0.019 | -0.006 | 23.176 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | B | 133 | LEU | 0 | 0.063 | 0.022 | 24.823 | 0.310 | 0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | B | 134 | ASP | -1 | -0.766 | -0.840 | 27.550 | -9.545 | -9.545 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | B | 135 | LEU | 0 | 0.007 | -0.005 | 26.052 | 0.381 | 0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | B | 136 | PRO | 0 | -0.032 | -0.014 | 30.359 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | B | 137 | LYS | 1 | 0.944 | 0.971 | 33.998 | 9.145 | 9.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | B | 138 | MET | 0 | -0.031 | -0.007 | 27.432 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | B | 139 | PHE | 0 | 0.031 | 0.015 | 32.823 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | B | 140 | GLY | 0 | 0.047 | 0.015 | 34.126 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | B | 141 | ILE | 0 | -0.004 | -0.010 | 35.559 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | B | 142 | HIS | 0 | -0.007 | -0.007 | 30.531 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | B | 143 | LEU | 0 | -0.016 | 0.007 | 36.126 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | B | 144 | PHE | 0 | -0.006 | 0.003 | 38.691 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | B | 145 | LEU | 0 | -0.021 | -0.012 | 37.317 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | B | 146 | ALA | 0 | 0.002 | 0.005 | 38.170 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | B | 147 | GLY | 0 | 0.021 | 0.008 | 40.215 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | B | 148 | LEU | 0 | 0.003 | -0.001 | 43.630 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | B | 149 | LEU | 0 | -0.011 | -0.001 | 40.359 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | B | 150 | CYS | 0 | -0.076 | -0.021 | 43.349 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | B | 151 | PHE | 0 | 0.015 | 0.007 | 45.005 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | B | 152 | GLY | 0 | -0.014 | -0.003 | 47.544 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | B | 153 | PHE | 0 | 0.005 | 0.001 | 45.848 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | B | 154 | GLY | 0 | 0.053 | 0.019 | 47.965 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | B | 155 | ALA | 0 | -0.017 | -0.007 | 50.655 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | B | 156 | PHE | 0 | -0.049 | -0.023 | 50.813 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | B | 157 | HIS | 0 | 0.015 | 0.015 | 48.406 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | B | 158 | LEU | 0 | -0.005 | 0.003 | 48.935 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | B | 159 | THR | 0 | -0.014 | -0.026 | 52.549 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | B | 160 | GLY | 0 | -0.026 | -0.009 | 54.943 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | B | 161 | LEU | 0 | -0.080 | -0.024 | 56.385 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | B | 162 | PHE | 0 | -0.074 | -0.055 | 51.740 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | B | 163 | GLY | 0 | 0.020 | 0.017 | 52.760 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | B | 164 | PRO | 0 | -0.019 | 0.007 | 51.373 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | B | 165 | GLY | 0 | 0.053 | 0.023 | 53.551 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | B | 166 | MET | 0 | -0.046 | -0.020 | 51.179 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | B | 167 | TRP | 0 | -0.046 | -0.016 | 52.071 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | B | 168 | VAL | 0 | -0.031 | -0.013 | 53.875 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | B | 169 | SER | 0 | -0.007 | -0.036 | 56.832 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | B | 170 | ASP | -1 | -0.764 | -0.853 | 58.893 | -5.211 | -5.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | B | 171 | PRO | 0 | 0.001 | -0.016 | 59.883 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | B | 172 | TYR | 0 | -0.030 | -0.007 | 60.135 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | B | 173 | GLY | 0 | 0.021 | 0.027 | 58.094 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | B | 174 | LEU | 0 | -0.013 | -0.018 | 58.910 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | B | 175 | THR | 0 | -0.018 | -0.026 | 61.519 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | B | 176 | GLY | 0 | -0.009 | -0.007 | 57.618 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | B | 177 | SER | 0 | 0.007 | 0.011 | 57.856 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | B | 178 | VAL | 0 | -0.022 | 0.001 | 53.833 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | B | 179 | GLN | 0 | 0.001 | -0.008 | 56.419 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | B | 180 | PRO | 0 | 0.009 | -0.002 | 56.764 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | B | 181 | VAL | 0 | -0.041 | -0.004 | 55.586 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | B | 182 | ALA | 0 | 0.016 | 0.008 | 57.152 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | B | 183 | PRO | 0 | -0.009 | -0.015 | 56.140 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | B | 184 | GLU | -1 | -0.900 | -0.940 | 57.082 | -5.265 | -5.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | B | 185 | TRP | 0 | -0.009 | -0.021 | 54.591 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | B | 186 | GLY | 0 | 0.023 | 0.021 | 58.885 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | B | 187 | PRO | 0 | -0.008 | -0.016 | 58.683 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | B | 188 | ASP | -1 | -0.810 | -0.883 | 58.020 | -5.555 | -5.555 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | B | 189 | GLY | 0 | 0.060 | 0.038 | 56.661 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | B | 190 | PHE | 0 | -0.060 | -0.039 | 51.636 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | B | 191 | ASN | 0 | -0.042 | -0.024 | 53.661 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | B | 192 | PRO | 0 | -0.017 | -0.008 | 50.799 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | B | 193 | TYR | 0 | -0.028 | -0.019 | 52.428 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | B | 194 | ASN | 0 | -0.022 | -0.013 | 55.237 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | B | 195 | PRO | 0 | 0.023 | -0.009 | 54.086 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | B | 196 | GLY | 0 | 0.088 | 0.047 | 54.270 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | B | 197 | GLY | 0 | 0.056 | 0.019 | 54.486 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | B | 198 | VAL | 0 | -0.041 | -0.009 | 48.923 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | B | 199 | VAL | 0 | -0.009 | 0.007 | 50.377 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | B | 200 | ALA | 0 | 0.013 | 0.004 | 52.117 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | B | 201 | HIS | 0 | -0.009 | -0.002 | 44.927 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | B | 202 | HIS | 0 | -0.057 | -0.042 | 45.385 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | B | 203 | ILE | 0 | 0.047 | 0.035 | 48.366 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | B | 204 | ALA | 0 | 0.001 | -0.001 | 50.508 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | B | 205 | ALA | 0 | 0.007 | -0.006 | 45.502 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | B | 206 | GLY | 0 | 0.039 | 0.018 | 45.813 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | B | 207 | ILE | 0 | -0.004 | -0.005 | 46.594 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | B | 208 | VAL | 0 | -0.019 | -0.016 | 45.791 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | B | 209 | GLY | 0 | 0.040 | 0.021 | 43.463 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | B | 210 | ILE | 0 | -0.026 | -0.009 | 43.370 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | B | 211 | ILE | 0 | -0.002 | -0.003 | 45.171 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | B | 212 | ALA | 0 | 0.021 | 0.006 | 42.599 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | B | 213 | GLY | 0 | 0.043 | 0.022 | 40.682 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | B | 214 | LEU | 0 | -0.002 | -0.012 | 41.406 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | B | 215 | PHE | 0 | -0.012 | -0.006 | 42.033 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | B | 216 | HIS | 0 | -0.048 | -0.036 | 38.042 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | B | 217 | ILE | 0 | -0.049 | -0.012 | 38.745 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | B | 218 | LEU | 0 | -0.049 | -0.012 | 40.333 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | B | 219 | VAL | 0 | -0.041 | -0.007 | 41.919 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | B | 220 | ARG | 1 | 0.828 | 0.885 | 34.364 | 8.794 | 8.794 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | B | 221 | PRO | 0 | 0.028 | 0.018 | 34.771 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | B | 222 | PRO | 0 | 0.060 | 0.015 | 37.765 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | B | 223 | GLN | 0 | 0.073 | 0.027 | 35.642 | -0.456 | -0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | B | 224 | ARG | 1 | 0.916 | 0.942 | 34.085 | 8.849 | 8.849 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | B | 225 | LEU | 0 | 0.057 | 0.025 | 35.370 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | B | 226 | TYR | 0 | 0.039 | 0.018 | 29.602 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | B | 227 | LYS | 1 | 0.950 | 0.972 | 30.621 | 9.120 | 9.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | B | 228 | ALA | 0 | -0.048 | -0.012 | 30.212 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | B | 229 | LEU | 0 | 0.027 | 0.007 | 30.333 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | B | 230 | ARG | 1 | 0.899 | 0.970 | 25.638 | 11.809 | 11.809 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | B | 231 | MET | 0 | 0.053 | 0.034 | 26.675 | -0.337 | -0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | B | 232 | GLY | 0 | -0.021 | 0.000 | 26.634 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | B | 233 | ASN | 0 | 0.022 | 0.012 | 21.152 | -0.786 | -0.786 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | B | 234 | ILE | 0 | 0.070 | 0.029 | 21.192 | 0.495 | 0.495 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | B | 235 | GLU | -1 | -0.795 | -0.879 | 18.798 | -17.302 | -17.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | B | 236 | THR | 0 | -0.001 | -0.002 | 22.432 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | B | 237 | VAL | 0 | 0.022 | 0.018 | 26.012 | 0.446 | 0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | B | 238 | LEU | 0 | -0.006 | 0.026 | 20.963 | 0.365 | 0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | B | 239 | SER | 0 | 0.002 | -0.023 | 24.391 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | B | 240 | SER | 0 | -0.041 | -0.022 | 26.173 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | B | 241 | SER | 0 | -0.003 | -0.017 | 27.780 | 0.461 | 0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | B | 242 | ILE | 0 | -0.016 | -0.011 | 23.732 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | B | 243 | ALA | 0 | -0.001 | 0.001 | 28.396 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | B | 244 | ALA | 0 | 0.006 | 0.005 | 31.405 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | B | 245 | VAL | 0 | 0.003 | 0.003 | 29.951 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | B | 246 | PHE | 0 | 0.011 | 0.006 | 30.381 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | B | 247 | PHE | 0 | -0.016 | 0.001 | 32.931 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | B | 248 | ALA | 0 | 0.038 | 0.013 | 35.745 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | B | 249 | ALA | 0 | -0.006 | 0.005 | 34.059 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | B | 250 | PHE | 0 | 0.019 | -0.010 | 34.787 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | B | 251 | VAL | 0 | 0.001 | 0.016 | 38.364 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | B | 252 | VAL | 0 | -0.004 | 0.005 | 38.259 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | B | 253 | ALA | 0 | 0.002 | 0.008 | 38.577 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | B | 254 | GLY | 0 | 0.009 | 0.000 | 40.658 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | B | 255 | THR | 0 | -0.051 | -0.050 | 43.807 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | B | 256 | MET | 0 | -0.018 | 0.049 | 42.704 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | B | 257 | TRP | 0 | -0.013 | -0.007 | 44.298 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | B | 258 | TYR | 0 | -0.040 | -0.031 | 46.092 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | B | 259 | GLY | 0 | 0.044 | 0.022 | 48.955 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | B | 260 | SER | 0 | 0.029 | -0.005 | 48.362 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | B | 261 | ALA | 0 | 0.022 | 0.024 | 50.899 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | B | 262 | THR | 0 | -0.036 | -0.013 | 45.633 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | B | 263 | THR | 0 | -0.065 | -0.050 | 46.661 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | B | 264 | PRO | 0 | 0.060 | 0.028 | 48.855 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | B | 265 | ILE | 0 | -0.020 | -0.013 | 51.171 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | B | 266 | GLU | -1 | -0.707 | -0.818 | 53.211 | -5.589 | -5.589 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | B | 267 | LEU | 0 | -0.045 | -0.010 | 49.125 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | B | 268 | PHE | 0 | 0.009 | -0.015 | 44.011 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | B | 269 | GLY | 0 | 0.069 | 0.032 | 48.537 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | B | 270 | PRO | 0 | 0.043 | 0.026 | 50.710 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | B | 271 | THR | 0 | -0.008 | 0.002 | 50.206 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | B | 272 | ARG | 1 | 0.819 | 0.880 | 49.113 | 6.475 | 6.475 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | B | 273 | TYR | 0 | 0.051 | 0.015 | 49.058 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | B | 274 | GLN | 0 | 0.031 | 0.037 | 54.317 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | B | 275 | TRP | 0 | 0.002 | 0.003 | 55.430 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | B | 276 | ASP | -1 | -0.847 | -0.901 | 53.686 | -5.959 | -5.959 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | B | 277 | SER | 0 | -0.037 | -0.034 | 57.213 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | B | 278 | SER | 0 | -0.033 | -0.026 | 59.997 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | B | 279 | TYR | 0 | -0.052 | -0.037 | 59.722 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | B | 280 | PHE | 0 | 0.066 | 0.021 | 57.231 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | B | 281 | GLN | 0 | 0.035 | 0.026 | 62.776 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | B | 282 | GLN | 0 | -0.058 | -0.020 | 63.722 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | B | 283 | GLU | -1 | -0.738 | -0.838 | 65.485 | -4.682 | -4.682 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | B | 284 | ILE | 0 | -0.003 | 0.004 | 64.851 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | B | 285 | ASN | 0 | -0.031 | -0.032 | 68.658 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | B | 286 | ARG | 1 | 0.853 | 0.925 | 69.771 | 4.698 | 4.698 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | B | 287 | ARG | 1 | 0.865 | 0.921 | 67.503 | 4.814 | 4.814 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | B | 288 | VAL | 0 | 0.043 | 0.040 | 72.416 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | B | 289 | GLN | 0 | 0.006 | -0.008 | 74.787 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | B | 290 | ALA | 0 | -0.001 | 0.005 | 75.976 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | B | 291 | SER | 0 | -0.010 | -0.009 | 76.026 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | B | 292 | LEU | 0 | -0.027 | -0.015 | 78.504 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | B | 293 | ALA | 0 | -0.045 | -0.020 | 80.651 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | B | 294 | SER | 0 | -0.082 | -0.048 | 80.526 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | B | 295 | GLY | 0 | -0.048 | -0.012 | 82.946 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | B | 296 | ALA | 0 | 0.004 | 0.013 | 80.649 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | B | 297 | THR | 0 | -0.042 | -0.053 | 82.450 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | B | 298 | LEU | 0 | -0.026 | -0.018 | 77.558 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | B | 299 | GLU | -1 | -0.830 | -0.918 | 77.818 | -4.098 | -4.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | B | 300 | GLU | -1 | -0.828 | -0.865 | 77.145 | -3.978 | -3.978 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | B | 301 | ALA | 0 | -0.010 | -0.011 | 77.052 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | B | 302 | TRP | 0 | -0.006 | -0.022 | 69.655 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | B | 303 | SER | 0 | -0.004 | -0.034 | 72.543 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | B | 304 | ALA | 0 | -0.023 | 0.014 | 73.340 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | B | 305 | ILE | 0 | -0.087 | -0.037 | 67.839 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | B | 306 | PRO | 0 | -0.011 | 0.007 | 66.188 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | B | 307 | GLU | -1 | -0.784 | -0.914 | 64.467 | -4.967 | -4.967 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | B | 308 | LYS | 1 | 0.851 | 0.922 | 58.428 | 5.421 | 5.421 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | B | 309 | LEU | 0 | -0.026 | -0.012 | 60.921 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | B | 310 | ALA | 0 | 0.026 | 0.006 | 62.375 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | B | 311 | PHE | 0 | 0.030 | 0.018 | 56.225 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | B | 312 | TYR | 0 | -0.049 | -0.036 | 55.854 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | B | 313 | ASP | -1 | -0.801 | -0.869 | 58.434 | -5.205 | -5.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | B | 314 | TYR | 0 | -0.016 | -0.031 | 56.227 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | B | 315 | ILE | 0 | -0.039 | -0.025 | 54.558 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | B | 316 | GLY | 0 | -0.010 | -0.018 | 53.611 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | B | 317 | ASN | 0 | -0.015 | -0.011 | 52.765 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | B | 318 | ASN | 0 | -0.017 | -0.007 | 51.588 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | B | 319 | PRO | 0 | -0.011 | -0.013 | 46.714 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | B | 320 | ALA | 0 | -0.044 | -0.016 | 46.753 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | B | 321 | LYS | 1 | 0.804 | 0.929 | 48.417 | 6.194 | 6.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | B | 322 | GLY | 0 | 0.065 | 0.025 | 45.796 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | B | 323 | GLY | 0 | 0.007 | -0.013 | 43.177 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | B | 324 | LEU | 0 | -0.020 | 0.005 | 35.268 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | B | 325 | PHE | 0 | 0.044 | 0.007 | 34.425 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | B | 326 | ARG | 1 | 0.790 | 0.894 | 39.508 | 6.877 | 6.877 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | B | 327 | THR | 0 | -0.006 | -0.011 | 38.165 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | B | 328 | GLY | 0 | 0.037 | 0.024 | 41.407 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | B | 329 | PRO | 0 | 0.014 | 0.017 | 43.421 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | B | 330 | MET | 0 | -0.024 | 0.005 | 46.260 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | B | 331 | ASN | 0 | 0.058 | 0.039 | 49.039 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | B | 332 | LYS | 1 | 0.861 | 0.939 | 46.161 | 6.731 | 6.731 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | B | 333 | GLY | 0 | -0.019 | 0.001 | 49.305 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | B | 334 | ASP | -1 | -0.813 | -0.869 | 50.645 | -5.892 | -5.892 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | B | 335 | GLY | 0 | 0.052 | 0.026 | 53.617 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | B | 336 | ILE | 0 | 0.003 | -0.006 | 53.804 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | B | 337 | ALA | 0 | -0.027 | -0.008 | 55.829 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | B | 338 | GLN | 0 | -0.008 | -0.006 | 58.658 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | B | 339 | ALA | 0 | 0.084 | 0.036 | 61.918 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | B | 340 | TRP | 0 | -0.076 | -0.048 | 64.271 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | B | 341 | LYS | 1 | 0.757 | 0.852 | 65.617 | 4.868 | 4.868 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | B | 342 | GLY | 0 | 0.061 | 0.037 | 68.250 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | B | 343 | HIS | 1 | 0.795 | 0.892 | 69.103 | 4.561 | 4.561 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | B | 344 | ALA | 0 | -0.008 | 0.000 | 69.810 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | B | 345 | VAL | 0 | -0.045 | -0.021 | 71.512 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | B | 346 | PHE | 0 | 0.035 | 0.003 | 69.579 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | B | 347 | ARG | 1 | 0.952 | 0.980 | 74.893 | 4.086 | 4.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | B | 348 | ASN | 0 | 0.008 | -0.003 | 78.467 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | B | 349 | LYS | 1 | 0.970 | 0.988 | 79.988 | 3.815 | 3.815 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | B | 350 | GLU | -1 | -0.915 | -0.961 | 83.454 | -3.814 | -3.814 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | B | 351 | GLY | 0 | -0.014 | 0.007 | 82.996 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | B | 352 | GLU | -1 | -0.824 | -0.894 | 80.537 | -4.014 | -4.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | B | 353 | GLU | -1 | -0.907 | -0.969 | 75.714 | -4.292 | -4.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | B | 354 | LEU | 0 | -0.047 | -0.023 | 74.056 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | B | 355 | PHE | 0 | -0.018 | -0.008 | 70.480 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | B | 356 | VAL | 0 | 0.013 | 0.003 | 66.040 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | B | 357 | ARG | 1 | 0.871 | 0.940 | 61.112 | 5.137 | 5.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | B | 358 | ARG | 1 | 0.835 | 0.893 | 61.281 | 5.080 | 5.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | B | 359 | MET | 0 | 0.001 | 0.016 | 55.836 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | B | 360 | PRO | 0 | -0.010 | -0.002 | 56.405 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | B | 361 | ALA | 0 | 0.029 | 0.017 | 52.465 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | B | 362 | PHE | 0 | -0.027 | -0.032 | 49.229 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | B | 363 | PHE | 0 | -0.005 | 0.013 | 51.391 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | B | 364 | GLU | -1 | -0.793 | -0.884 | 49.222 | -6.510 | -6.510 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | B | 365 | SER | 0 | 0.008 | -0.001 | 52.549 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | B | 366 | PHE | 0 | 0.002 | -0.016 | 56.163 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | B | 367 | PRO | 0 | 0.000 | 0.011 | 59.297 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | B | 368 | VAL | 0 | 0.018 | 0.002 | 62.968 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | B | 369 | ILE | 0 | -0.013 | -0.009 | 65.895 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | B | 370 | LEU | 0 | 0.006 | 0.006 | 68.180 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | B | 371 | THR | 0 | 0.008 | 0.007 | 70.473 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | B | 372 | ASP | -1 | -0.772 | -0.887 | 73.032 | -4.223 | -4.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | B | 373 | LYS | 1 | 0.851 | 0.916 | 74.435 | 4.128 | 4.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | B | 374 | ASN | 0 | -0.056 | -0.030 | 75.096 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | B | 375 | GLY | 0 | -0.002 | 0.014 | 72.190 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | B | 376 | VAL | 0 | -0.033 | -0.015 | 72.649 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | B | 377 | VAL | 0 | -0.005 | -0.012 | 71.460 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | B | 378 | LYS | 1 | 0.790 | 0.884 | 73.998 | 4.116 | 4.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | B | 379 | ALA | 0 | 0.010 | -0.012 | 73.982 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | B | 380 | ASP | -1 | -0.907 | -0.950 | 69.671 | -4.601 | -4.601 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | B | 381 | ILE | 0 | -0.001 | -0.005 | 67.326 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | B | 382 | PRO | 0 | 0.028 | 0.026 | 68.213 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | B | 383 | PHE | 0 | 0.002 | 0.001 | 62.311 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | B | 384 | ARG | 1 | 0.968 | 0.969 | 67.417 | 4.715 | 4.715 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | B | 385 | ARG | 1 | 0.962 | 0.965 | 67.420 | 4.713 | 4.713 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | B | 386 | ALA | 0 | -0.004 | 0.012 | 73.170 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | B | 387 | GLU | -1 | -0.922 | -0.951 | 74.702 | -4.255 | -4.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | B | 388 | SER | 0 | -0.031 | -0.025 | 74.712 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | B | 389 | LYS | 1 | 0.937 | 0.988 | 75.648 | 4.257 | 4.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | B | 390 | TYR | 0 | 0.044 | 0.026 | 74.125 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | B | 391 | SER | 0 | 0.001 | 0.012 | 73.971 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | B | 392 | PHE | 0 | 0.069 | 0.013 | 70.915 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | B | 393 | GLU | -1 | -0.816 | -0.894 | 75.221 | -4.331 | -4.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | B | 394 | GLN | 0 | -0.052 | -0.024 | 77.971 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | B | 395 | GLN | 0 | -0.030 | -0.020 | 77.546 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | B | 396 | GLY | 0 | -0.043 | -0.023 | 79.864 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | B | 397 | VAL | 0 | -0.053 | -0.021 | 74.634 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | B | 398 | THR | 0 | -0.037 | -0.009 | 77.602 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | B | 399 | VAL | 0 | -0.005 | -0.015 | 72.196 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | B | 400 | SER | 0 | -0.004 | -0.005 | 75.602 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | B | 401 | PHE | 0 | 0.020 | 0.009 | 69.451 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | B | 402 | TYR | 0 | -0.008 | 0.003 | 73.798 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | B | 403 | GLY | 0 | 0.046 | 0.020 | 72.835 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | B | 404 | GLY | 0 | -0.005 | -0.006 | 70.168 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | B | 405 | GLU | -1 | -0.842 | -0.922 | 68.346 | -4.644 | -4.644 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | B | 406 | LEU | 0 | -0.063 | -0.016 | 70.418 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | B | 407 | ASN | 0 | -0.006 | -0.016 | 73.477 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | B | 408 | GLY | 0 | 0.048 | 0.034 | 75.811 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | B | 409 | GLN | 0 | -0.083 | -0.035 | 75.517 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | B | 410 | THR | 0 | -0.015 | -0.011 | 77.136 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | B | 411 | PHE | 0 | -0.020 | -0.007 | 74.234 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | B | 412 | THR | 0 | 0.038 | -0.004 | 77.479 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | B | 413 | ASP | -1 | -0.784 | -0.867 | 75.029 | -4.282 | -4.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | B | 414 | PRO | 0 | 0.049 | 0.024 | 75.413 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | B | 415 | PRO | 0 | -0.052 | -0.035 | 71.783 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | B | 416 | THR | 0 | -0.002 | -0.013 | 70.775 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | B | 417 | VAL | 0 | -0.015 | 0.004 | 71.051 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | B | 418 | LYS | 1 | 0.820 | 0.883 | 69.456 | 4.374 | 4.374 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | B | 419 | SER | 0 | -0.093 | -0.046 | 66.921 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | B | 420 | TYR | 0 | 0.077 | 0.036 | 66.316 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | B | 421 | ALA | 0 | 0.027 | 0.016 | 67.122 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | B | 422 | ARG | 1 | 0.893 | 0.936 | 63.508 | 4.882 | 4.882 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | B | 423 | LYS | 1 | 0.933 | 0.981 | 60.697 | 5.113 | 5.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | B | 424 | ALA | 0 | 0.089 | 0.051 | 62.882 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | B | 425 | ILE | 0 | -0.063 | -0.016 | 60.026 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | B | 426 | PHE | 0 | -0.017 | -0.025 | 57.797 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | B | 427 | GLY | 0 | -0.002 | 0.013 | 60.000 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | B | 428 | GLU | -1 | -0.778 | -0.868 | 62.667 | -4.733 | -4.733 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | B | 429 | ILE | 0 | -0.055 | -0.023 | 62.696 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | B | 430 | PHE | 0 | 0.006 | 0.008 | 61.061 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | B | 431 | GLU | -1 | -0.865 | -0.914 | 62.860 | -4.893 | -4.893 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | B | 432 | PHE | 0 | -0.032 | -0.023 | 56.875 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | B | 433 | ASP | -1 | -0.767 | -0.839 | 57.613 | -5.533 | -5.533 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | B | 434 | THR | 0 | -0.002 | -0.016 | 55.597 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | B | 435 | GLU | -1 | -0.947 | -0.958 | 54.965 | -5.587 | -5.587 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | B | 436 | THR | 0 | -0.052 | -0.062 | 53.825 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | B | 437 | LEU | 0 | -0.019 | -0.009 | 49.496 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | B | 438 | ASN | 0 | -0.064 | -0.039 | 49.995 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | B | 439 | SER | 0 | -0.038 | -0.017 | 50.580 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | B | 440 | ASP | -1 | -0.798 | -0.893 | 48.375 | -6.478 | -6.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | B | 441 | GLY | 0 | -0.010 | 0.003 | 51.911 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | B | 442 | ILE | 0 | -0.116 | -0.055 | 48.279 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | B | 443 | PHE | 0 | 0.001 | 0.000 | 49.568 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | B | 444 | ARG | 1 | 0.810 | 0.878 | 45.107 | 6.685 | 6.685 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | B | 445 | THR | 0 | 0.037 | 0.019 | 43.052 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | B | 446 | SER | 0 | 0.051 | 0.025 | 45.585 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | B | 447 | PRO | 0 | 0.032 | -0.002 | 43.188 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | B | 448 | ARG | 1 | 0.818 | 0.913 | 42.835 | 6.402 | 6.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | B | 449 | GLY | 0 | 0.018 | 0.020 | 43.411 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | B | 450 | TRP | 0 | -0.024 | -0.001 | 37.819 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | B | 451 | PHE | 0 | 0.045 | 0.022 | 38.502 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | B | 452 | THR | 0 | -0.015 | -0.016 | 38.440 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | B | 453 | PHE | 0 | -0.010 | -0.010 | 34.867 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | B | 454 | ALA | 0 | 0.021 | 0.014 | 34.381 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | B | 455 | HIS | 0 | -0.029 | -0.020 | 33.709 | -0.452 | -0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | B | 456 | ALA | 0 | 0.010 | 0.005 | 34.791 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | B | 457 | VAL | 0 | -0.020 | -0.005 | 30.716 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | B | 458 | PHE | 0 | -0.006 | -0.017 | 28.767 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | B | 459 | ALA | 0 | 0.019 | 0.016 | 30.017 | -0.382 | -0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | B | 460 | LEU | 0 | 0.002 | 0.000 | 31.348 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | B | 461 | LEU | 0 | -0.018 | -0.007 | 25.951 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | B | 462 | PHE | 0 | -0.003 | -0.011 | 26.447 | -0.568 | -0.568 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | B | 463 | PHE | 0 | -0.012 | 0.002 | 27.623 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | B | 464 | PHE | 0 | 0.018 | 0.012 | 21.483 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | B | 465 | GLY | 0 | 0.024 | 0.006 | 23.164 | -0.474 | -0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | B | 466 | HIS | 0 | -0.057 | -0.037 | 23.738 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | B | 467 | ILE | 0 | 0.024 | 0.013 | 25.710 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | B | 468 | TRP | 0 | -0.025 | -0.003 | 15.929 | -0.390 | -0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | B | 469 | HIS | 0 | -0.031 | -0.040 | 17.940 | -0.435 | -0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | B | 470 | GLY | 0 | 0.036 | 0.034 | 22.144 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | B | 471 | ALA | 0 | 0.001 | -0.001 | 23.169 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | B | 472 | ARG | 1 | 0.827 | 0.901 | 14.234 | 19.999 | 19.999 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | B | 473 | THR | 0 | -0.049 | -0.038 | 20.503 | -0.429 | -0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | B | 474 | LEU | 0 | -0.092 | -0.060 | 22.729 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | B | 475 | PHE | 0 | 0.036 | 0.029 | 21.732 | 0.513 | 0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | B | 476 | ARG | 1 | 0.919 | 0.967 | 18.485 | 14.148 | 14.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | B | 477 | ASP | -1 | -0.964 | -0.993 | 17.930 | -15.188 | -15.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | B | 478 | VAL | 0 | 0.087 | 0.053 | 19.282 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | B | 479 | PHE | 0 | -0.051 | -0.017 | 12.448 | -1.178 | -1.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | B | 480 | SER | 0 | -0.056 | -0.035 | 13.276 | -2.021 | -2.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | B | 481 | GLY | 0 | -0.027 | -0.004 | 14.342 | -0.836 | -0.836 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | B | 482 | ILE | 0 | -0.011 | -0.010 | 16.973 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | B | 483 | ASP | -1 | -0.907 | -0.953 | 19.943 | -14.541 | -14.541 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | B | 484 | PRO | 0 | -0.061 | -0.043 | 19.895 | 0.454 | 0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | B | 485 | GLU | -1 | -0.978 | -0.983 | 22.641 | -11.202 | -11.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | B | 486 | LEU | 0 | 0.017 | 0.027 | 26.145 | 0.386 | 0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | B | 487 | SER | 0 | -0.006 | -0.030 | 27.947 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | B | 488 | PRO | 0 | -0.121 | -0.071 | 31.668 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | B | 489 | GLU | -2 | -1.886 | -1.907 | 28.456 | -20.853 | -20.853 | 0.000 | 0.000 | 0.000 | 0.000 |