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: KRJ13
Calculation Name: 3Q5H-B-Xray74
Preferred Name: Renin
Target Type: SINGLE PROTEIN
Ligand Name: methyl (2-{(r)-(3-chlorophenyl)[(3r)-1-({(2s)-1-(methylamino)-3-[(3r)-tetrahydro-2h-pyran-3-yl]propan-2-yl}carbamoyl)piperidin-3-yl]methoxy}ethyl)carbamate | 2-acetamido-2-deoxy-beta-d-glucopyranose | chloride ion
Ligand 3-letter code: RX6 | NAG | CL
Ligand of Interest (LOI): RX6
Structure Source: PDB
PDB ID: 3Q5H
Chain ID: B
ChEMBL ID: CHEMBL286
UniProt ID: P00797
Base Structure: X-ray
Registration Date: 2019-08-29
Reference:
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptH |
| Protonation | MOE:Protonate 3D (modified ligand charge) |
| Complement | MOE:Homology Modeling |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 331 |
| LigandResidueName | RX6 |
| LigandFragmentNumber | 331 |
| LigandCharge | |
| Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -5262681.875462 |
|---|---|
| FMO2-HF: Nuclear repulsion | 5131331.220805 |
| FMO2-HF: Total energy | -131350.654658 |
| FMO2-MP2: Total energy | -131730.098162 |
3D Structure
Ligand structure
RX6
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. |
| -164.604 | -132.123 | 113.936 | -48.174 | -98.242 | 0.127 |
Interactive mode: IFIE and PIEDA for fragment #331(B:335:RX6 )
Summations of interaction energy for
fragment #331(B:335:RX6 )
| 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. |
| -164.604 | -132.123 | 113.936 | -48.174 | -98.242 | -0.127 |
Interaction energy analysis for fragmet #331(B:335:RX6 )
| 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]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | B | 2 | SER | 1 | 0.770 | 0.881 | 17.803 | 0.832 | 0.832 | 0.000 | 0.000 | 0.000 | 0.000 |
| 2 | B | 3 | SER | 0 | 0.066 | 0.030 | 15.279 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 3 | B | 4 | VAL | 0 | -0.008 | 0.004 | 11.472 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 4 | B | 5 | ILE | 0 | 0.023 | 0.011 | 11.583 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | B | 6 | LEU | 0 | -0.057 | -0.040 | 5.746 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | B | 7 | THR | 0 | -0.010 | -0.003 | 8.772 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | B | 8 | ASN | 0 | -0.028 | -0.001 | 6.816 | 0.739 | 0.739 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | B | 9 | TYR | 0 | 0.045 | 0.011 | 5.640 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | B | 10 | MET | 0 | 0.001 | -0.007 | 6.920 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | B | 11 | ASP | -1 | -0.738 | -0.841 | 6.360 | -1.404 | -1.404 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | B | 12 | THR | 0 | -0.111 | -0.067 | 4.304 | -1.498 | -1.054 | 0.000 | -0.057 | -0.387 | 0.000 |
| 12 | B | 13 | GLN | 0 | 0.005 | 0.006 | 2.243 | -8.671 | -4.781 | 7.203 | -4.190 | -6.903 | 0.003 |
| 13 | B | 14 | TYR | 0 | 0.009 | 0.017 | 1.980 | -8.335 | -11.126 | 8.293 | -0.922 | -4.579 | 0.023 |
| 14 | B | 15 | TYR | 0 | -0.041 | -0.040 | 3.818 | -1.181 | -0.463 | 0.013 | -0.146 | -0.583 | 0.000 |
| 15 | B | 16 | GLY | 0 | 0.028 | 0.006 | 6.341 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | B | 17 | GLU | -1 | -0.943 | -0.959 | 10.025 | -0.630 | -0.630 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | B | 18 | ILE | 0 | -0.032 | -0.008 | 11.531 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | B | 19 | GLY | 0 | 0.020 | 0.008 | 14.410 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | B | 20 | ILE | 0 | -0.027 | -0.026 | 13.015 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | B | 21 | GLY | 0 | 0.037 | 0.027 | 17.549 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | B | 22 | THR | 0 | -0.131 | -0.032 | 21.096 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | B | 23 | PRO | 0 | 0.088 | 0.005 | 24.562 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | B | 24 | PRO | 0 | -0.021 | 0.001 | 20.364 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | B | 25 | GLN | 0 | 0.010 | -0.004 | 17.764 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | B | 26 | THR | 0 | 0.003 | 0.007 | 15.399 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | B | 27 | PHE | 0 | -0.060 | -0.046 | 10.998 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | B | 28 | LYS | 1 | 0.860 | 0.928 | 8.893 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | B | 29 | VAL | 0 | -0.031 | -0.029 | 7.143 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | B | 30 | VAL | 0 | 0.048 | 0.041 | 2.370 | -1.727 | -0.317 | 3.113 | -0.923 | -3.601 | 0.001 |
| 30 | B | 31 | PHE | 0 | 0.011 | 0.003 | 5.129 | -0.605 | -0.422 | -0.001 | -0.008 | -0.174 | 0.000 |
| 31 | B | 32 | ASP | -1 | -0.705 | -0.830 | 2.069 | -28.277 | -27.160 | 8.335 | -3.825 | -5.627 | -0.043 |
| 32 | B | 33 | THR | 0 | -0.028 | -0.017 | 4.761 | 0.480 | 0.655 | -0.001 | -0.009 | -0.165 | 0.000 |
| 33 | B | 34 | GLY | 0 | 0.026 | 0.019 | 2.766 | 0.553 | 1.782 | 0.469 | -0.641 | -1.057 | 0.005 |
| 34 | B | 35 | SER | 0 | -0.100 | -0.067 | 2.615 | -0.059 | 1.458 | 1.173 | -0.838 | -1.852 | -0.014 |
| 35 | B | 36 | SER | 0 | 0.003 | -0.017 | 4.264 | -0.074 | 0.004 | 0.001 | -0.026 | -0.053 | 0.000 |
| 36 | B | 37 | ASN | 0 | 0.022 | 0.004 | 7.727 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | B | 38 | VAL | 0 | 0.023 | 0.019 | 7.632 | -0.643 | -0.643 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | B | 39 | TRP | 0 | -0.040 | -0.006 | 3.700 | 0.214 | 0.742 | 0.005 | -0.067 | -0.465 | 0.000 |
| 39 | B | 40 | VAL | 0 | 0.036 | 0.024 | 7.970 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | B | 41 | PRO | 0 | 0.023 | 0.012 | 9.295 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | B | 42 | SER | 0 | -0.009 | -0.027 | 11.398 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | B | 43 | SER | 0 | -0.003 | -0.029 | 15.026 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | B | 44 | LYS | 1 | 0.890 | 0.953 | 18.223 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | B | 52 | CYS | 0 | -0.047 | -0.007 | 10.254 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | B | 46 | SER | 0 | -0.001 | -0.005 | 16.692 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | B | 47 | ARG | 1 | 1.030 | 1.005 | 16.780 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | B | 48 | LEU | 0 | -0.038 | -0.020 | 16.647 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | B | 49 | TYR | 0 | -0.049 | -0.037 | 11.942 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | B | 50 | THR | 0 | 0.007 | -0.005 | 11.824 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | B | 51 | ALA | 0 | 0.058 | 0.026 | 8.292 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | B | 53 | VAL | 0 | -0.087 | -0.040 | 12.842 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | B | 54 | TYR | 0 | -0.107 | -0.056 | 9.809 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | B | 55 | HIS | 0 | -0.006 | -0.003 | 6.730 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | B | 56 | LYS | 1 | 0.829 | 0.924 | 11.816 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | B | 57 | LEU | 0 | -0.019 | -0.011 | 12.888 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | B | 58 | PHE | 0 | -0.012 | 0.002 | 14.898 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | B | 59 | ASP | -1 | -0.795 | -0.877 | 16.516 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | B | 60 | ALA | 0 | -0.032 | -0.023 | 20.127 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | B | 61 | SER | 0 | -0.136 | -0.084 | 21.523 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | B | 62 | ASP | -1 | -0.909 | -0.949 | 22.510 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | B | 63 | SER | 0 | -0.022 | -0.021 | 22.296 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | B | 64 | SER | 0 | -0.053 | -0.020 | 24.354 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | B | 65 | SER | 0 | -0.099 | -0.055 | 24.081 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | B | 66 | TYR | 0 | -0.021 | -0.013 | 19.009 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | B | 67 | LYS | 1 | 0.827 | 0.901 | 21.873 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | B | 68 | HIS | 0 | -0.013 | 0.011 | 20.304 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | B | 69 | ASN | 0 | -0.020 | -0.017 | 20.502 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | B | 70 | GLY | 0 | -0.013 | 0.004 | 20.594 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | B | 71 | THR | 0 | -0.042 | -0.041 | 19.362 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | B | 72 | GLU | -1 | -0.926 | -0.954 | 17.394 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | B | 73 | LEU | 0 | 0.009 | 0.002 | 10.838 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | B | 74 | THR | 0 | -0.067 | -0.055 | 10.641 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | B | 75 | LEU | 0 | 0.011 | 0.024 | 6.387 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | B | 76 | ARG | 1 | 0.853 | 0.914 | 7.376 | -1.538 | -1.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | B | 77 | TYR | 0 | 0.026 | 0.016 | 2.447 | -4.879 | -1.366 | 4.190 | -1.546 | -6.156 | -0.007 |
| 76 | B | 78 | SER | 0 | -0.005 | -0.028 | 1.675 | -18.905 | -23.006 | 15.564 | -6.331 | -5.132 | 0.042 |
| 77 | B | 79 | THR | 0 | -0.016 | -0.002 | 2.045 | -15.260 | -11.571 | 7.955 | -3.592 | -8.052 | 0.028 |
| 78 | B | 80 | GLY | 0 | 0.014 | 0.005 | 4.549 | -2.445 | -2.129 | 0.000 | -0.034 | -0.281 | 0.000 |
| 79 | B | 81 | THR | 0 | -0.082 | -0.041 | 6.207 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | B | 82 | VAL | 0 | 0.043 | 0.032 | 4.710 | 0.119 | 0.262 | -0.001 | -0.004 | -0.139 | 0.000 |
| 81 | B | 83 | SER | 0 | -0.009 | -0.040 | 7.499 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | B | 84 | GLY | 0 | 0.026 | 0.020 | 10.927 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | B | 85 | PHE | 0 | -0.025 | 0.007 | 13.648 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | B | 86 | LEU | 0 | -0.009 | 0.005 | 14.863 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | B | 87 | SER | 0 | -0.028 | -0.049 | 16.880 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | B | 88 | GLN | 0 | -0.013 | -0.009 | 17.819 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | B | 89 | ASP | -1 | -0.698 | -0.832 | 19.029 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | B | 90 | ILE | 0 | -0.041 | -0.024 | 19.719 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | B | 91 | ILE | 0 | 0.020 | 0.009 | 13.970 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | B | 92 | THR | 0 | -0.073 | -0.027 | 17.879 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | B | 93 | VAL | 0 | 0.050 | 0.008 | 13.926 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | B | 94 | GLY | 0 | 0.066 | 0.038 | 16.530 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | B | 95 | GLY | 0 | -0.019 | -0.006 | 17.728 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | B | 96 | ILE | 0 | -0.018 | -0.024 | 18.245 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | B | 97 | THR | 0 | 0.031 | 0.015 | 20.312 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | B | 98 | VAL | 0 | 0.001 | 0.006 | 18.286 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | B | 99 | THR | 0 | 0.000 | 0.012 | 19.791 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | B | 100 | GLN | 0 | 0.037 | 0.025 | 14.481 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | B | 101 | MET | 0 | 0.000 | 0.006 | 17.384 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | B | 102 | PHE | 0 | -0.039 | -0.024 | 12.597 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | B | 103 | GLY | 0 | 0.033 | 0.011 | 11.797 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | B | 104 | GLU | -1 | -0.707 | -0.805 | 11.637 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | B | 105 | VAL | 0 | -0.030 | -0.013 | 8.478 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | B | 106 | THR | 0 | -0.009 | -0.034 | 11.804 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | B | 107 | GLU | -1 | -0.804 | -0.863 | 11.191 | 1.404 | 1.404 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | B | 108 | MET | 0 | 0.051 | 0.022 | 6.826 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | B | 109 | PRO | 0 | -0.027 | -0.007 | 7.577 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | B | 110 | ALA | 0 | 0.020 | -0.007 | 7.585 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | B | 111 | LEU | 0 | -0.016 | 0.021 | 6.104 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | B | 112 | PRO | 0 | 0.028 | -0.005 | 2.737 | -1.948 | -1.313 | 2.782 | -0.813 | -2.605 | 0.005 |
| 111 | B | 113 | PHE | 0 | 0.074 | 0.011 | 2.995 | -5.425 | -2.235 | 0.755 | -1.172 | -2.773 | -0.011 |
| 112 | B | 114 | MET | 0 | -0.016 | 0.008 | 4.897 | -0.784 | -0.662 | 0.000 | -0.006 | -0.116 | 0.000 |
| 113 | B | 115 | LEU | 0 | -0.089 | -0.031 | 2.947 | -0.796 | -0.028 | 0.080 | -0.130 | -0.719 | 0.000 |
| 114 | B | 116 | ALA | 0 | 0.021 | 0.014 | 2.941 | -4.790 | -2.535 | 0.435 | -0.956 | -1.734 | -0.006 |
| 115 | B | 117 | GLU | -1 | -0.772 | -0.840 | 4.598 | -0.171 | -0.014 | 0.000 | -0.020 | -0.138 | 0.000 |
| 116 | B | 118 | PHE | 0 | -0.009 | -0.016 | 2.261 | -5.361 | -1.675 | 3.973 | -1.500 | -6.159 | -0.010 |
| 117 | B | 119 | ASP | -1 | -0.761 | -0.862 | 6.959 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | B | 120 | GLY | 0 | 0.015 | -0.011 | 5.192 | 0.421 | 0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | B | 121 | VAL | 0 | -0.048 | -0.016 | 2.329 | -1.644 | -0.850 | 1.217 | -0.327 | -1.685 | -0.003 |
| 120 | B | 122 | VAL | 0 | 0.016 | -0.001 | 5.087 | 0.869 | 0.954 | -0.001 | -0.007 | -0.077 | 0.000 |
| 121 | B | 123 | GLY | 0 | -0.003 | 0.010 | 6.565 | -0.831 | -0.831 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | B | 124 | MET | 0 | -0.053 | -0.032 | 6.944 | 1.018 | 1.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | B | 125 | GLY | 0 | 0.029 | 0.036 | 7.331 | 0.401 | 0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | B | 126 | PHE | 0 | -0.048 | -0.018 | 8.237 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | B | 127 | ILE | 0 | 0.026 | 0.011 | 10.556 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | B | 128 | GLU | -1 | -0.807 | -0.917 | 13.081 | -0.527 | -0.527 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | B | 129 | GLN | 0 | -0.019 | -0.012 | 6.168 | 0.415 | 0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | B | 130 | ALA | 0 | -0.006 | 0.022 | 8.930 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | B | 131 | ILE | 0 | 0.001 | 0.003 | 9.221 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | B | 132 | GLY | 0 | 0.023 | -0.002 | 11.920 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | B | 133 | ARG | 1 | 0.764 | 0.864 | 12.525 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | B | 134 | VAL | 0 | -0.022 | 0.000 | 13.719 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | B | 135 | THR | 0 | 0.010 | 0.010 | 13.516 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | B | 136 | PRO | 0 | 0.045 | 0.041 | 11.113 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | B | 137 | ILE | 0 | 0.026 | 0.014 | 12.569 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | B | 138 | PHE | 0 | 0.021 | -0.003 | 13.698 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | B | 139 | ASP | -1 | -0.717 | -0.856 | 14.473 | -0.963 | -0.963 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | B | 140 | ASN | 0 | -0.022 | -0.017 | 16.651 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | B | 141 | ILE | 0 | -0.001 | 0.012 | 17.105 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | B | 142 | ILE | 0 | -0.010 | 0.003 | 17.935 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | B | 143 | SER | 0 | -0.082 | -0.038 | 21.432 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | B | 144 | GLN | 0 | -0.052 | -0.037 | 23.123 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | B | 145 | GLY | 0 | 0.002 | 0.014 | 24.816 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | B | 146 | VAL | 0 | -0.049 | -0.038 | 21.716 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | B | 147 | LEU | 0 | -0.036 | -0.008 | 19.602 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | B | 148 | LYS | 1 | 0.815 | 0.907 | 20.166 | 0.760 | 0.760 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | B | 149 | GLU | -1 | -0.798 | -0.885 | 22.247 | -0.463 | -0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | B | 150 | ASP | -1 | -0.834 | -0.918 | 19.467 | -0.680 | -0.680 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | B | 151 | VAL | 0 | -0.060 | -0.041 | 17.215 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | B | 152 | PHE | 0 | -0.008 | 0.000 | 10.869 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | B | 153 | SER | 0 | 0.017 | -0.007 | 12.229 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | B | 154 | PHE | 0 | 0.013 | 0.001 | 5.352 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | B | 155 | TYR | 0 | -0.028 | -0.034 | 9.412 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | B | 156 | TYR | 0 | -0.061 | -0.057 | 2.439 | -0.531 | 0.861 | 1.394 | -0.874 | -1.912 | -0.004 |
| 155 | B | 157 | ASN | 0 | 0.072 | 0.052 | 7.804 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | B | 158 | ARG | 1 | 0.732 | 0.840 | 8.330 | 0.906 | 0.906 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | B | 159 | ASP | -1 | -0.881 | -0.967 | 10.019 | -0.506 | -0.506 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | B | 160 | SER | 0 | -0.123 | -0.039 | 11.296 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | B | 161 | GLU | -1 | -0.790 | -0.907 | 14.716 | -0.429 | -0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | B | 162 | ASN | 0 | -0.084 | -0.048 | 17.658 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | B | 163 | SER | 0 | -0.013 | -0.001 | 17.691 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | B | 164 | GLN | 0 | -0.067 | -0.054 | 18.386 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | B | 165 | SER | 0 | -0.005 | -0.012 | 15.485 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | B | 166 | LEU | 0 | -0.015 | 0.003 | 13.728 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | B | 167 | GLY | 0 | 0.066 | 0.038 | 10.032 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | B | 168 | GLY | 0 | 0.071 | 0.016 | 8.005 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | B | 169 | GLN | 0 | -0.072 | -0.032 | 9.090 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | B | 170 | ILE | 0 | 0.015 | 0.028 | 7.129 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | B | 171 | VAL | 0 | -0.044 | -0.015 | 10.819 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | B | 172 | LEU | 0 | 0.041 | 0.013 | 12.921 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | B | 173 | GLY | 0 | 0.049 | 0.009 | 15.771 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | B | 174 | GLY | 0 | -0.015 | -0.017 | 17.399 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | B | 175 | SER | 0 | -0.034 | -0.013 | 16.380 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | B | 176 | ASP | -1 | -0.762 | -0.858 | 16.069 | -0.623 | -0.623 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | B | 177 | PRO | 0 | 0.002 | 0.007 | 17.612 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | B | 178 | GLN | 0 | -0.076 | -0.045 | 18.416 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | B | 179 | HIS | 0 | -0.019 | -0.017 | 14.186 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | B | 180 | TYR | 0 | -0.040 | -0.003 | 15.040 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | B | 181 | GLU | -1 | -0.895 | -0.931 | 17.056 | -0.445 | -0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | B | 182 | GLY | 0 | 0.009 | 0.003 | 19.529 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | B | 183 | ASN | 0 | -0.050 | -0.037 | 21.871 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | B | 184 | PHE | 0 | 0.023 | 0.011 | 15.157 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | B | 185 | HIS | 0 | -0.036 | 0.002 | 19.073 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | B | 186 | TYR | 0 | -0.021 | -0.035 | 18.131 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | B | 187 | ILE | 0 | -0.033 | -0.016 | 17.072 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | B | 188 | ASN | 0 | -0.042 | -0.027 | 18.517 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | B | 189 | LEU | 0 | -0.032 | 0.002 | 13.264 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | B | 190 | ILE | 0 | -0.025 | -0.016 | 15.707 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | B | 191 | LYS | 1 | 0.767 | 0.889 | 10.826 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | B | 192 | THR | 0 | 0.056 | 0.040 | 13.927 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | B | 193 | GLY | 0 | -0.014 | -0.006 | 11.008 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | B | 194 | VAL | 0 | -0.010 | -0.020 | 6.723 | -0.289 | -0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | B | 195 | TRP | 0 | 0.008 | -0.010 | 8.343 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | B | 196 | GLN | 0 | -0.013 | -0.005 | 9.504 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | B | 197 | ILE | 0 | 0.028 | 0.013 | 11.902 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | B | 198 | GLN | 0 | 0.015 | -0.011 | 14.833 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | B | 199 | MET | 0 | -0.019 | 0.008 | 14.420 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | B | 200 | LYS | 1 | 0.795 | 0.879 | 18.041 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | B | 201 | GLY | 0 | 0.073 | 0.030 | 19.599 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | B | 202 | VAL | 0 | -0.001 | 0.019 | 15.732 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | B | 203 | SER | 0 | 0.005 | -0.001 | 19.049 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | B | 204 | VAL | 0 | 0.040 | 0.025 | 21.312 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | B | 205 | GLY | 0 | 0.025 | 0.024 | 22.584 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | B | 206 | SER | 0 | 0.029 | -0.003 | 23.345 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | B | 207 | SER | 0 | -0.056 | -0.031 | 25.704 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | B | 208 | THR | 0 | -0.083 | -0.042 | 22.591 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | B | 209 | LEU | 0 | -0.034 | -0.006 | 22.376 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | B | 210 | LEU | 0 | 0.035 | 0.009 | 16.070 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | B | 215 | CYS | 0 | -0.131 | -0.029 | 15.675 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | B | 212 | GLU | -1 | -0.805 | -0.902 | 19.553 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | B | 213 | ASP | -1 | -0.904 | -0.944 | 23.295 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | B | 214 | GLY | 0 | -0.019 | -0.037 | 20.766 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | B | 216 | LEU | 0 | 0.029 | 0.023 | 13.160 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | B | 217 | ALA | 0 | 0.025 | 0.013 | 11.292 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | B | 218 | LEU | 0 | -0.020 | -0.016 | 5.388 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | B | 219 | VAL | 0 | 0.012 | 0.007 | 8.061 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | B | 220 | ASP | -1 | -0.796 | -0.912 | 2.338 | -4.618 | -5.654 | 7.962 | -2.248 | -4.678 | -0.031 |
| 218 | B | 221 | THR | 0 | 0.011 | -0.017 | 3.745 | -1.490 | -1.109 | 0.003 | -0.067 | -0.316 | 0.000 |
| 219 | B | 222 | GLY | 0 | 0.075 | 0.057 | 2.425 | -2.838 | 0.034 | 4.169 | -2.510 | -4.531 | -0.011 |
| 220 | B | 223 | ALA | 0 | -0.038 | 0.025 | 1.763 | -33.809 | -39.575 | 28.447 | -10.049 | -12.632 | -0.090 |
| 221 | B | 224 | SER | 0 | -0.012 | -0.032 | 2.212 | -5.367 | 0.055 | 2.667 | -2.020 | -6.068 | -0.013 |
| 222 | B | 225 | TYR | 0 | -0.029 | -0.012 | 3.321 | -0.519 | 0.841 | 0.029 | -0.172 | -1.218 | 0.000 |
| 223 | B | 226 | ILE | 0 | 0.001 | 0.026 | 5.889 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | B | 227 | SER | 0 | -0.011 | -0.014 | 5.658 | 0.706 | 0.706 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | B | 228 | GLY | 0 | 0.085 | 0.029 | 7.787 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | B | 229 | SER | 0 | 0.029 | 0.027 | 9.444 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | B | 230 | THR | 0 | 0.015 | -0.035 | 11.476 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | B | 231 | SER | 0 | 0.021 | 0.016 | 12.700 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | B | 232 | SER | 0 | -0.036 | -0.022 | 12.991 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | B | 233 | ILE | 0 | 0.000 | -0.013 | 10.102 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | B | 234 | GLU | -1 | -0.966 | -0.976 | 13.564 | 0.508 | 0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | B | 235 | LYS | 1 | 0.855 | 0.925 | 16.868 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | B | 236 | LEU | 0 | 0.024 | 0.022 | 12.908 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | B | 237 | MET | 0 | -0.084 | -0.021 | 14.058 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | B | 238 | GLU | -1 | -0.870 | -0.920 | 17.929 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | B | 239 | ALA | 0 | 0.000 | -0.008 | 19.062 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | B | 240 | LEU | 0 | 0.022 | 0.009 | 15.579 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | B | 241 | GLY | 0 | -0.027 | 0.010 | 19.378 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | B | 242 | ALA | 0 | -0.047 | -0.021 | 16.277 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | B | 243 | LYS | 1 | 0.825 | 0.882 | 17.468 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | B | 244 | LYS | 1 | 0.873 | 0.929 | 11.213 | -0.677 | -0.677 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | B | 245 | ARG | 1 | 0.729 | 0.825 | 12.908 | 0.461 | 0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | B | 246 | LEU | 0 | 0.001 | 0.000 | 13.595 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | B | 247 | PHE | 0 | 0.010 | -0.001 | 9.434 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | B | 248 | ASP | -1 | -0.696 | -0.802 | 9.393 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | B | 249 | TYR | 0 | 0.046 | 0.009 | 9.137 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | B | 250 | VAL | 0 | -0.041 | -0.014 | 12.239 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | B | 251 | VAL | 0 | 0.065 | 0.046 | 15.254 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | B | 252 | LYS | 1 | 0.825 | 0.888 | 18.715 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | B | 290 | CYS | 0 | -0.079 | -0.024 | 16.299 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | B | 254 | ASN | 0 | 0.053 | 0.014 | 21.419 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | B | 255 | GLU | -1 | -0.793 | -0.878 | 22.011 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | B | 256 | GLY | 0 | 0.015 | 0.022 | 19.346 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | B | 257 | PRO | 0 | 0.050 | 0.003 | 19.452 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | B | 258 | THR | 0 | -0.097 | -0.052 | 21.094 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | B | 259 | LEU | 0 | -0.012 | 0.013 | 17.476 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | B | 260 | PRO | 0 | 0.026 | 0.009 | 20.175 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | B | 261 | ASP | -1 | -0.797 | -0.932 | 18.390 | -0.553 | -0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | B | 262 | ILE | 0 | -0.062 | -0.031 | 17.387 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | B | 263 | SER | 0 | -0.032 | -0.030 | 17.399 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | B | 264 | PHE | 0 | 0.033 | 0.013 | 13.934 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | B | 265 | HIS | 0 | -0.031 | -0.010 | 17.455 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | B | 266 | LEU | 0 | 0.025 | 0.015 | 14.486 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | B | 267 | GLY | 0 | 0.012 | 0.000 | 18.705 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | B | 268 | GLY | 0 | -0.033 | -0.017 | 20.807 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | B | 269 | LYS | 1 | 0.836 | 0.912 | 20.513 | 0.426 | 0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | B | 270 | GLU | -1 | -0.806 | -0.878 | 20.337 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | B | 271 | TYR | 0 | -0.025 | -0.014 | 15.053 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | B | 272 | THR | 0 | -0.020 | -0.017 | 16.269 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | B | 273 | LEU | 0 | -0.011 | 0.019 | 11.654 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | B | 274 | THR | 0 | -0.021 | -0.029 | 15.504 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | B | 275 | SER | 0 | -0.018 | -0.024 | 15.264 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | B | 276 | ALA | 0 | 0.024 | 0.015 | 15.122 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | B | 277 | ASP | -1 | -0.737 | -0.828 | 12.083 | -0.869 | -0.869 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | B | 278 | TYR | 0 | -0.003 | -0.009 | 10.557 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | B | 279 | VAL | 0 | -0.038 | 0.008 | 12.179 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | B | 280 | PHE | 0 | 0.035 | 0.034 | 8.576 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | B | 281 | GLN | 0 | -0.008 | -0.021 | 14.537 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | B | 282 | GLU | -1 | -0.716 | -0.808 | 14.322 | -0.528 | -0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | B | 283 | SER | 0 | -0.042 | -0.051 | 17.174 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | B | 284 | TYR | 0 | 0.098 | 0.027 | 20.621 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | B | 285 | SER | 0 | -0.022 | 0.001 | 23.350 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | B | 286 | SER | 0 | 0.055 | 0.013 | 24.158 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | B | 287 | LYS | 1 | 0.882 | 0.941 | 26.235 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | B | 288 | LYS | 1 | 0.801 | 0.891 | 17.166 | 0.386 | 0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | B | 289 | LEU | 0 | 0.028 | 0.023 | 18.039 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | B | 291 | THR | 0 | 0.025 | 0.001 | 9.859 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | B | 292 | LEU | 0 | -0.012 | 0.000 | 11.731 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | B | 293 | ALA | 0 | 0.002 | 0.005 | 8.478 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | B | 294 | ILE | 0 | -0.004 | -0.015 | 7.915 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | B | 295 | HIS | 0 | -0.007 | -0.030 | 2.618 | -4.964 | -3.579 | 1.235 | -0.480 | -2.139 | -0.004 |
| 292 | B | 296 | ALA | 0 | 0.006 | 0.002 | 6.620 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | B | 297 | MET | 0 | 0.011 | 0.012 | 3.016 | -0.993 | 1.626 | 0.373 | -0.978 | -2.014 | 0.009 |
| 294 | B | 298 | ASP | -1 | -0.820 | -0.874 | 6.911 | 1.713 | 1.713 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | B | 299 | ILE | 0 | -0.025 | -0.003 | 5.627 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | B | 300 | PRO | 0 | 0.051 | 0.024 | 7.595 | -0.722 | -0.722 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | B | 301 | PRO | 0 | -0.003 | 0.007 | 9.088 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | B | 302 | PRO | 0 | 0.005 | 0.002 | 9.570 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | B | 303 | THR | 0 | 0.069 | 0.023 | 4.613 | -0.507 | -0.430 | -0.001 | -0.003 | -0.073 | 0.000 |
| 300 | B | 304 | GLY | 0 | 0.005 | 0.026 | 8.048 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | B | 305 | PRO | 0 | -0.055 | -0.031 | 9.839 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | B | 306 | THR | 0 | -0.058 | -0.063 | 7.977 | -0.362 | -0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | B | 307 | TRP | 0 | 0.076 | 0.032 | 9.858 | 0.455 | 0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | B | 308 | ALA | 0 | -0.019 | 0.006 | 5.494 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | B | 309 | LEU | 0 | -0.031 | -0.023 | 7.478 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | B | 310 | GLY | 0 | 0.078 | 0.045 | 4.786 | -0.349 | -0.280 | -0.001 | -0.010 | -0.059 | 0.000 |
| 307 | B | 311 | ALA | 0 | 0.005 | -0.006 | 2.287 | 0.527 | 0.340 | 2.102 | -0.630 | -1.285 | 0.004 |
| 308 | B | 312 | THR | 0 | -0.064 | -0.050 | 4.019 | 0.549 | 0.692 | 0.005 | -0.043 | -0.105 | 0.000 |
| 309 | B | 313 | PHE | 0 | -0.019 | -0.011 | 7.214 | 0.436 | 0.436 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | B | 314 | ILE | 0 | -0.017 | -0.019 | 4.964 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | B | 315 | ARG | 1 | 0.828 | 0.933 | 5.435 | 1.932 | 1.932 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | B | 316 | LYS | 1 | 0.810 | 0.920 | 8.696 | 0.886 | 0.886 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | B | 317 | PHE | 0 | -0.029 | -0.019 | 10.699 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | B | 318 | TYR | 0 | 0.077 | 0.036 | 10.542 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | B | 319 | THR | 0 | -0.019 | -0.024 | 9.673 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | B | 320 | GLU | -1 | -0.771 | -0.846 | 11.683 | -0.917 | -0.917 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | B | 321 | PHE | 0 | 0.003 | -0.005 | 8.739 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | B | 322 | ASP | -1 | -0.735 | -0.851 | 14.703 | -0.642 | -0.642 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | B | 323 | ARG | 1 | 0.793 | 0.865 | 13.537 | 0.955 | 0.955 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | B | 324 | ARG | 1 | 0.836 | 0.922 | 17.162 | 0.556 | 0.556 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | B | 325 | ASN | 0 | -0.118 | -0.080 | 20.794 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | B | 326 | ASN | 0 | -0.042 | -0.023 | 17.273 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | B | 327 | ARG | 1 | 0.786 | 0.889 | 17.726 | 0.814 | 0.814 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | B | 328 | ILE | 0 | 0.052 | 0.028 | 12.566 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | B | 329 | GLY | 0 | -0.013 | -0.019 | 14.835 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | B | 330 | PHE | 0 | -0.002 | 0.014 | 11.060 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | B | 331 | ALA | 0 | 0.013 | 0.021 | 14.964 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | B | 332 | LEU | 0 | -0.025 | -0.005 | 14.950 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | B | 333 | ALA | 0 | 0.004 | -0.009 | 12.151 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | B | 334 | ARG | 0 | -0.002 | 0.018 | 14.212 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |