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: 3G5LL
Calculation Name: 2AFH-E-Xray549
Preferred Name:
Target Type:
Ligand Name: fe(7)-mo-s(9)-n cluster | fe(8)-s(7) cluster | iron/sulfur cluster | 3-hydroxy-3-carboxy-adipic acid | hexaethylene glycol | 2-amino-2-hydroxymethyl-propane-1,3-diol | pentaethylene glycol | tetraethylene glycol | triethylene glycol | di(hydroxyethyl)ether | calcium ion
Ligand 3-letter code: CFN | CLF | SF4 | HCA | P6G | TRS | 1PE | PG4 | PGE | PEG | CA
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2AFH
Chain ID: E
UniProt ID: P07328
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 | 289 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -3900447.35208 |
|---|---|
| FMO2-HF: Nuclear repulsion | 3786656.916302 |
| FMO2-HF: Total energy | -113790.435777 |
| FMO2-MP2: Total energy | -114109.24012 |
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(E:1:ALA)
Summations of interaction energy for
fragment #1(E:1:ALA)
| 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. |
| -269.296 | -265.755 | 6.604 | -5.378 | -4.768 | -0.064 |
Interaction energy analysis for fragmet #1(E:1:ALA)
| 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 | E | 3 | ARG | 1 | 0.740 | 0.818 | 3.861 | 38.527 | 39.736 | -0.012 | -0.455 | -0.742 | -0.001 |
| 117 | E | 117 | ASP | -1 | -0.894 | -0.958 | 2.136 | -90.284 | -87.998 | 6.618 | -4.903 | -4.002 | -0.063 |
| 118 | E | 118 | ASP | -1 | -0.869 | -0.934 | 4.921 | -34.334 | -34.280 | -0.001 | -0.003 | -0.050 | 0.000 |
| 120 | E | 120 | ASP | -1 | -0.852 | -0.918 | 4.799 | -53.097 | -53.105 | -0.001 | -0.017 | 0.026 | 0.000 |
| 4 | E | 4 | GLN | 0 | 0.084 | 0.073 | 6.044 | 6.388 | 6.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | E | 5 | CYS | 0 | -0.029 | -0.008 | 8.869 | 1.453 | 1.453 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | E | 6 | ALA | 0 | 0.015 | -0.001 | 11.995 | 0.632 | 0.632 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | E | 7 | ILE | 0 | -0.050 | -0.011 | 15.782 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | E | 8 | TYR | 0 | 0.032 | -0.001 | 18.382 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | E | 9 | GLY | 0 | 0.043 | 0.007 | 21.736 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | E | 10 | LYS | 1 | 0.871 | 0.965 | 25.315 | 9.614 | 9.614 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | E | 11 | GLY | 0 | 0.052 | 0.014 | 28.903 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | E | 12 | GLY | 0 | -0.051 | -0.033 | 30.844 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | E | 13 | ILE | 0 | -0.020 | 0.008 | 28.303 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | E | 14 | GLY | 0 | 0.040 | 0.021 | 29.424 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | E | 15 | LYS | 1 | 0.819 | 0.915 | 23.019 | 12.834 | 12.834 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | E | 16 | SER | 0 | 0.060 | 0.004 | 23.793 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | E | 17 | THR | 0 | -0.033 | -0.024 | 24.115 | -0.486 | -0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | E | 18 | THR | 0 | -0.034 | -0.027 | 22.443 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | E | 19 | THR | 0 | -0.005 | -0.019 | 18.841 | -0.506 | -0.506 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | E | 20 | GLN | 0 | 0.024 | 0.012 | 19.526 | -0.714 | -0.714 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | E | 21 | ASN | 0 | -0.012 | -0.020 | 20.858 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | E | 22 | LEU | 0 | 0.006 | 0.018 | 16.111 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | E | 23 | VAL | 0 | 0.042 | 0.010 | 15.365 | -0.764 | -0.764 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | E | 24 | ALA | 0 | 0.006 | 0.005 | 16.646 | -0.690 | -0.690 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | E | 25 | ALA | 0 | 0.020 | 0.003 | 18.681 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | E | 26 | LEU | 0 | -0.040 | -0.018 | 12.256 | -0.444 | -0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | E | 27 | ALA | 0 | 0.011 | 0.019 | 14.127 | -0.986 | -0.986 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | E | 28 | GLU | -1 | -0.814 | -0.879 | 15.598 | -14.561 | -14.561 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | E | 29 | MET | 0 | -0.137 | -0.062 | 14.276 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | E | 30 | GLY | 0 | -0.007 | -0.002 | 13.722 | -0.847 | -0.847 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | E | 31 | LYS | 1 | 0.880 | 0.952 | 7.902 | 31.443 | 31.443 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | E | 32 | LYS | 1 | 0.857 | 0.920 | 8.676 | 30.953 | 30.953 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | E | 33 | VAL | 0 | -0.028 | -0.018 | 9.240 | -3.054 | -3.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | E | 34 | MET | 0 | 0.024 | 0.022 | 11.766 | 1.866 | 1.866 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | E | 35 | ILE | 0 | -0.051 | -0.032 | 13.795 | -0.611 | -0.611 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | E | 36 | VAL | 0 | 0.062 | 0.026 | 15.212 | 0.486 | 0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | E | 37 | GLY | 0 | 0.030 | 0.021 | 17.981 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | E | 38 | CYS | 0 | -0.051 | -0.016 | 19.844 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | E | 39 | ASP | -1 | -0.817 | -0.909 | 22.679 | -11.246 | -11.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | E | 40 | PRO | 0 | -0.023 | -0.025 | 25.882 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | E | 41 | LYS | 1 | 0.822 | 0.911 | 29.158 | 10.190 | 10.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | E | 42 | ALA | 0 | -0.060 | -0.036 | 27.883 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | E | 43 | ASP | -1 | -0.872 | -0.920 | 26.708 | -11.601 | -11.601 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | E | 44 | SER | 0 | -0.043 | -0.046 | 21.826 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | E | 45 | THR | 0 | 0.005 | -0.015 | 21.099 | -0.448 | -0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | E | 46 | ARG | 1 | 0.972 | 0.999 | 23.358 | 10.820 | 10.820 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | E | 47 | LEU | 0 | -0.086 | -0.049 | 25.081 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | E | 48 | ILE | 0 | -0.013 | -0.005 | 19.774 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | E | 49 | LEU | 0 | 0.048 | 0.020 | 22.246 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | E | 50 | HIS | 1 | 0.738 | 0.866 | 25.159 | 12.349 | 12.349 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | E | 51 | SER | 0 | 0.036 | 0.030 | 27.950 | 0.496 | 0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | E | 52 | LYS | 1 | 0.894 | 0.928 | 29.975 | 9.047 | 9.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | E | 53 | ALA | 0 | 0.030 | 0.001 | 30.203 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | E | 54 | GLN | 0 | -0.028 | 0.000 | 22.602 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | E | 55 | ASN | 0 | 0.018 | 0.017 | 28.004 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | E | 56 | THR | 0 | -0.020 | -0.013 | 26.388 | -0.494 | -0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | E | 57 | ILE | 0 | 0.040 | 0.025 | 21.361 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | E | 58 | MET | 0 | -0.028 | -0.010 | 25.874 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | E | 59 | GLU | -1 | -0.904 | -0.943 | 28.565 | -9.906 | -9.906 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | E | 60 | MET | 0 | 0.001 | -0.017 | 26.385 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | E | 61 | ALA | 0 | 0.033 | 0.021 | 28.294 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | E | 62 | ALA | 0 | -0.033 | -0.007 | 30.172 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | E | 63 | GLU | -1 | -1.007 | -1.002 | 33.038 | -8.621 | -8.621 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | E | 64 | ALA | 0 | -0.019 | -0.006 | 31.640 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | E | 65 | GLY | 0 | -0.076 | -0.011 | 33.790 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | E | 66 | THR | 0 | -0.096 | -0.076 | 29.935 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | E | 67 | VAL | 0 | 0.010 | -0.024 | 24.870 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | E | 68 | GLU | -1 | -0.970 | -0.981 | 25.917 | -11.214 | -11.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | E | 69 | ASP | -1 | -0.867 | -0.904 | 26.958 | -10.180 | -10.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | E | 70 | LEU | 0 | -0.075 | -0.029 | 25.644 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | E | 71 | GLU | -1 | -0.862 | -0.931 | 24.716 | -11.878 | -11.878 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | E | 72 | LEU | 0 | -0.025 | -0.016 | 17.856 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | E | 73 | GLU | -1 | -0.973 | -0.995 | 21.713 | -13.734 | -13.734 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | E | 74 | ASP | -1 | -0.909 | -0.951 | 23.336 | -11.125 | -11.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | E | 75 | VAL | 0 | -0.075 | -0.037 | 21.164 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | E | 76 | LEU | 0 | -0.054 | -0.033 | 15.837 | -0.367 | -0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | E | 77 | LYS | 1 | 0.896 | 0.968 | 20.539 | 12.586 | 12.586 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | E | 78 | ALA | 0 | 0.016 | 0.001 | 19.106 | -0.841 | -0.841 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | E | 79 | GLY | 0 | 0.008 | 0.000 | 19.716 | 0.939 | 0.939 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | E | 80 | TYR | 0 | -0.041 | -0.020 | 20.211 | -0.479 | -0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | E | 81 | GLY | 0 | -0.017 | -0.022 | 18.477 | -0.631 | -0.631 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | E | 82 | GLY | 0 | -0.012 | 0.002 | 16.674 | -0.956 | -0.956 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | E | 83 | VAL | 0 | -0.040 | -0.008 | 14.987 | -1.050 | -1.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | E | 84 | LYS | 1 | 0.956 | 0.979 | 13.182 | 23.696 | 23.696 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | E | 85 | CYS | 0 | -0.039 | -0.018 | 16.723 | -0.479 | -0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | E | 86 | VAL | 0 | 0.079 | 0.055 | 17.851 | 0.548 | 0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | E | 87 | GLU | -1 | -0.803 | -0.900 | 20.691 | -13.724 | -13.724 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | E | 88 | SER | 0 | 0.028 | -0.011 | 21.544 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | E | 89 | GLY | 0 | 0.025 | 0.021 | 23.458 | 0.398 | 0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | E | 90 | GLY | 0 | -0.025 | -0.024 | 26.953 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | E | 91 | PRO | 0 | -0.056 | -0.015 | 28.853 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | E | 92 | GLU | -1 | -0.843 | -0.928 | 30.901 | -8.591 | -8.591 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | E | 93 | PRO | 0 | -0.025 | -0.031 | 34.190 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | E | 94 | GLY | 0 | -0.014 | 0.001 | 36.822 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | E | 95 | VAL | 0 | -0.020 | -0.009 | 35.832 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | E | 96 | GLY | 0 | -0.010 | 0.015 | 32.478 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | E | 97 | CYS | -1 | -0.923 | -0.904 | 28.513 | -10.863 | -10.863 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | E | 98 | ALA | 0 | 0.025 | 0.002 | 26.755 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | E | 99 | GLY | 0 | 0.046 | 0.003 | 23.988 | -0.465 | -0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | E | 100 | ARG | 1 | 0.930 | 0.906 | 23.479 | 10.156 | 10.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | E | 101 | GLY | 0 | 0.049 | 0.047 | 24.578 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | E | 102 | VAL | 0 | 0.004 | -0.012 | 19.251 | -0.395 | -0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | E | 103 | ILE | 0 | -0.029 | -0.020 | 19.785 | -0.632 | -0.632 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | E | 104 | THR | 0 | -0.010 | -0.020 | 20.434 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | E | 105 | ALA | 0 | 0.007 | -0.002 | 19.762 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | E | 106 | ILE | 0 | -0.044 | -0.027 | 14.902 | -0.636 | -0.636 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | E | 107 | ASN | 0 | 0.017 | 0.000 | 16.462 | -1.259 | -1.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | E | 108 | PHE | 0 | 0.046 | 0.039 | 18.365 | -0.530 | -0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | E | 109 | LEU | 0 | -0.011 | -0.014 | 15.101 | -0.425 | -0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | E | 110 | GLU | -1 | -0.894 | -0.966 | 12.537 | -22.517 | -22.517 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | E | 111 | GLU | -1 | -0.973 | -0.972 | 14.651 | -15.029 | -15.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | E | 112 | GLU | -1 | -0.892 | -0.946 | 17.688 | -14.662 | -14.662 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | E | 113 | GLY | 0 | -0.023 | -0.003 | 13.848 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | E | 114 | ALA | 0 | -0.053 | -0.033 | 13.365 | -1.098 | -1.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | E | 115 | TYR | 0 | -0.082 | -0.058 | 9.141 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | E | 116 | GLU | -1 | -0.846 | -0.914 | 8.263 | -30.225 | -30.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | E | 119 | LEU | 0 | -0.061 | -0.034 | 7.049 | 2.509 | 2.509 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | E | 121 | PHE | 0 | -0.069 | -0.051 | 5.876 | -3.732 | -3.732 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | E | 122 | VAL | 0 | 0.045 | 0.032 | 8.623 | 1.720 | 1.720 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | E | 123 | PHE | 0 | -0.023 | -0.021 | 11.167 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | E | 124 | TYR | 0 | 0.068 | 0.018 | 12.579 | 1.770 | 1.770 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | E | 125 | ASP | -1 | -0.787 | -0.849 | 16.849 | -13.975 | -13.975 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | E | 126 | VAL | 0 | 0.012 | -0.003 | 19.678 | 0.607 | 0.607 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | E | 127 | LEU | 0 | -0.048 | -0.009 | 22.383 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | E | 128 | GLY | 0 | -0.001 | -0.018 | 25.679 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | E | 129 | ASP | -1 | -0.794 | -0.889 | 26.594 | -9.875 | -9.875 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | E | 130 | VAL | 0 | -0.003 | -0.007 | 29.398 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | E | 131 | VAL | 0 | 0.012 | 0.020 | 24.952 | -0.290 | -0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | E | 132 | CYS | 0 | -0.036 | 0.003 | 27.576 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | E | 133 | GLY | 0 | 0.012 | -0.014 | 25.649 | -0.405 | -0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | E | 134 | GLY | 0 | 0.038 | 0.016 | 24.769 | -0.337 | -0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | E | 135 | PHE | 0 | 0.088 | 0.019 | 24.058 | -0.379 | -0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | E | 136 | ALA | 0 | -0.009 | 0.009 | 21.996 | -0.609 | -0.609 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | E | 137 | MET | 0 | 0.008 | 0.027 | 20.130 | -0.574 | -0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | E | 138 | PRO | 0 | 0.051 | 0.017 | 16.374 | -0.459 | -0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | E | 139 | ILE | 0 | -0.025 | 0.001 | 15.523 | -1.121 | -1.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | E | 140 | ARG | 1 | 0.849 | 0.938 | 17.080 | 13.064 | 13.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | E | 141 | GLU | -1 | -0.878 | -0.948 | 16.595 | -14.740 | -14.740 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | E | 142 | ASN | 0 | -0.046 | -0.024 | 11.474 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | E | 143 | LYS | 1 | 0.892 | 0.966 | 11.323 | 19.263 | 19.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | E | 144 | ALA | 0 | -0.027 | -0.020 | 10.767 | -2.171 | -2.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | E | 145 | GLN | 0 | -0.045 | -0.035 | 8.307 | 1.837 | 1.837 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | E | 146 | GLU | -1 | -0.783 | -0.847 | 8.917 | -27.697 | -27.697 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | E | 147 | ILE | 0 | -0.023 | -0.009 | 12.489 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | E | 148 | TYR | 0 | -0.004 | -0.019 | 12.628 | 0.884 | 0.884 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | E | 149 | ILE | 0 | 0.011 | 0.005 | 18.246 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | E | 150 | VAL | 0 | -0.012 | 0.001 | 22.016 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | E | 151 | CYS | 0 | -0.074 | -0.039 | 24.452 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | E | 152 | SER | 0 | 0.025 | -0.016 | 27.863 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | E | 153 | GLY | 0 | 0.038 | 0.016 | 31.241 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | E | 154 | GLU | -1 | -0.869 | -0.946 | 34.039 | -8.719 | -8.719 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | E | 155 | MET | 0 | 0.097 | 0.067 | 34.436 | -0.415 | -0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | E | 156 | MET | 0 | -0.016 | -0.022 | 34.759 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | E | 157 | ALA | 0 | -0.037 | -0.032 | 30.569 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | E | 158 | MET | 0 | -0.005 | 0.011 | 29.804 | -0.380 | -0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | E | 159 | TYR | 0 | 0.056 | 0.028 | 30.680 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | E | 160 | ALA | 0 | -0.019 | -0.018 | 28.671 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | E | 161 | ALA | 0 | 0.007 | 0.009 | 26.121 | -0.394 | -0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | E | 162 | ASN | 0 | 0.028 | 0.019 | 26.072 | -0.673 | -0.673 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | E | 163 | ASN | 0 | -0.019 | -0.014 | 27.818 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | E | 164 | ILE | 0 | 0.004 | -0.006 | 22.132 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | E | 165 | SER | 0 | -0.005 | -0.008 | 23.251 | -0.603 | -0.603 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | E | 166 | LYS | 1 | 0.930 | 0.962 | 24.137 | 9.492 | 9.492 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | E | 167 | GLY | 0 | -0.017 | -0.005 | 24.026 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | E | 168 | ILE | 0 | 0.014 | 0.003 | 18.665 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | E | 169 | VAL | 0 | 0.002 | 0.002 | 20.873 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | E | 170 | LYS | 1 | 0.857 | 0.939 | 23.282 | 10.830 | 10.830 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | E | 171 | TYR | 0 | 0.047 | 0.015 | 18.932 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | E | 172 | ALA | 0 | 0.036 | 0.025 | 18.051 | -0.582 | -0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | E | 173 | ASN | 0 | -0.046 | -0.026 | 18.675 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | E | 174 | SER | 0 | -0.065 | -0.034 | 19.708 | 0.613 | 0.613 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | E | 175 | GLY | 0 | 0.016 | 0.012 | 15.555 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | E | 176 | SER | 0 | -0.061 | -0.025 | 11.346 | 0.552 | 0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | E | 177 | VAL | 0 | 0.001 | 0.028 | 12.630 | -0.826 | -0.826 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | E | 178 | ARG | 1 | 0.843 | 0.914 | 13.976 | 18.529 | 18.529 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | E | 179 | LEU | 0 | -0.009 | 0.004 | 15.427 | -0.577 | -0.577 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | E | 180 | GLY | 0 | 0.023 | 0.015 | 15.495 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | E | 181 | GLY | 0 | 0.026 | 0.005 | 16.290 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | E | 182 | LEU | 0 | -0.013 | -0.005 | 19.812 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | E | 183 | ILE | 0 | -0.008 | -0.015 | 19.320 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | E | 184 | CYS | 0 | 0.034 | 0.025 | 23.641 | 0.393 | 0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | E | 185 | ASN | 0 | -0.027 | 0.004 | 26.559 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | E | 186 | SER | 0 | -0.001 | 0.019 | 28.790 | 0.430 | 0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | E | 187 | ARG | 1 | 0.916 | 0.940 | 32.115 | 8.751 | 8.751 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | E | 188 | ASN | 0 | -0.065 | -0.031 | 35.377 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | E | 189 | THR | 0 | -0.024 | -0.007 | 36.724 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | E | 190 | ASP | -1 | -0.876 | -0.945 | 37.671 | -7.888 | -7.888 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | E | 191 | ARG | 1 | 0.889 | 0.932 | 37.356 | 8.002 | 8.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | E | 192 | GLU | -1 | -0.746 | -0.874 | 32.901 | -9.534 | -9.534 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | E | 193 | ASP | -1 | -0.880 | -0.953 | 31.303 | -9.712 | -9.712 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | E | 194 | GLU | -1 | -0.856 | -0.914 | 31.399 | -8.685 | -8.685 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | E | 195 | LEU | 0 | 0.021 | 0.036 | 33.255 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | E | 196 | ILE | 0 | -0.007 | -0.028 | 27.572 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | E | 197 | ILE | 0 | -0.028 | -0.013 | 28.463 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | E | 198 | ALA | 0 | 0.003 | 0.005 | 29.583 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | E | 199 | LEU | 0 | -0.008 | -0.004 | 28.566 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | E | 200 | ALA | 0 | -0.014 | -0.010 | 25.284 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | E | 201 | ASN | 0 | -0.004 | -0.012 | 26.463 | -0.535 | -0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | E | 202 | LYS | 1 | 0.932 | 0.976 | 28.701 | 8.916 | 8.916 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | E | 203 | LEU | 0 | -0.027 | 0.001 | 25.190 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | E | 204 | GLY | 0 | -0.004 | 0.011 | 25.210 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | E | 205 | THR | 0 | -0.046 | -0.029 | 20.330 | -0.668 | -0.668 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | E | 206 | GLN | 0 | -0.009 | -0.005 | 17.947 | 0.904 | 0.904 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | E | 207 | MET | 0 | -0.011 | 0.006 | 22.700 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | E | 208 | ILE | 0 | -0.040 | -0.003 | 17.028 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | E | 209 | HIS | 0 | -0.003 | -0.015 | 21.594 | -0.521 | -0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | E | 210 | PHE | 0 | 0.063 | 0.031 | 23.758 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | E | 211 | VAL | 0 | -0.005 | 0.001 | 24.709 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | E | 212 | PRO | 0 | 0.025 | 0.011 | 27.322 | 0.373 | 0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | E | 213 | ARG | 1 | 0.913 | 0.969 | 30.651 | 8.831 | 8.831 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | E | 214 | ASP | -1 | -0.805 | -0.908 | 31.972 | -9.353 | -9.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | E | 215 | ASN | 0 | 0.034 | 0.009 | 33.267 | -0.268 | -0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | E | 216 | VAL | 0 | -0.073 | -0.044 | 30.758 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | E | 217 | VAL | 0 | 0.008 | 0.010 | 29.124 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | E | 218 | GLN | 0 | 0.018 | 0.003 | 31.223 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | E | 219 | ARG | 1 | 0.876 | 0.935 | 34.259 | 9.192 | 9.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | E | 220 | ALA | 0 | 0.005 | 0.010 | 29.442 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | E | 221 | GLU | -1 | -0.794 | -0.885 | 30.150 | -10.418 | -10.418 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | E | 222 | ILE | 0 | -0.050 | -0.028 | 31.780 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | E | 223 | ARG | 1 | 0.852 | 0.935 | 32.828 | 9.325 | 9.325 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | E | 224 | ARG | 1 | 0.887 | 0.963 | 30.424 | 9.381 | 9.381 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | E | 225 | MET | 0 | 0.004 | 0.017 | 27.273 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | E | 226 | THR | 0 | 0.048 | 0.028 | 22.869 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | E | 227 | VAL | 0 | -0.010 | -0.022 | 26.071 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | E | 228 | ILE | 0 | -0.050 | -0.013 | 21.199 | 0.437 | 0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | E | 229 | GLU | -1 | -0.799 | -0.878 | 24.636 | -12.484 | -12.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | E | 230 | TYR | 0 | -0.076 | -0.043 | 26.132 | 0.579 | 0.579 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | E | 231 | ASP | -1 | -0.870 | -0.966 | 29.020 | -9.477 | -9.477 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | E | 232 | PRO | 0 | 0.035 | 0.028 | 25.779 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | E | 233 | LYS | 1 | 0.927 | 0.956 | 27.508 | 9.891 | 9.891 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | E | 234 | ALA | 0 | 0.005 | 0.022 | 30.400 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | E | 235 | LYS | 1 | 0.982 | 0.979 | 29.277 | 9.161 | 9.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | E | 236 | GLN | 0 | 0.051 | 0.012 | 27.659 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | E | 237 | ALA | 0 | -0.011 | 0.004 | 25.511 | -0.479 | -0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | E | 238 | ASP | -1 | -0.865 | -0.926 | 24.022 | -12.745 | -12.745 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | E | 239 | GLU | -1 | -0.893 | -0.931 | 24.003 | -11.968 | -11.968 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | E | 240 | TYR | 0 | 0.011 | -0.006 | 21.858 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | E | 241 | ARG | 1 | 0.723 | 0.815 | 19.751 | 12.408 | 12.408 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | E | 242 | ALA | 0 | -0.042 | -0.012 | 19.274 | -0.856 | -0.856 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | E | 243 | LEU | 0 | -0.023 | -0.010 | 18.929 | -0.423 | -0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | E | 244 | ALA | 0 | 0.043 | 0.008 | 16.105 | -0.865 | -0.865 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | E | 245 | ARG | 1 | 0.937 | 0.966 | 14.787 | 14.274 | 14.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | E | 246 | LYS | 1 | 0.865 | 0.919 | 14.881 | 13.170 | 13.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | E | 247 | VAL | 0 | 0.022 | 0.021 | 12.529 | -0.390 | -0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | E | 248 | VAL | 0 | -0.043 | -0.015 | 9.865 | -2.174 | -2.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | E | 249 | ASP | -1 | -0.938 | -0.973 | 10.599 | -23.553 | -23.553 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | E | 250 | ASN | 0 | -0.048 | -0.022 | 13.176 | 1.408 | 1.408 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | E | 251 | LYS | 1 | 0.931 | 0.952 | 11.986 | 20.706 | 20.706 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | E | 252 | LEU | 0 | -0.032 | 0.003 | 13.965 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | E | 253 | LEU | 0 | 0.000 | 0.007 | 10.600 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | E | 254 | VAL | 0 | 0.004 | 0.000 | 15.169 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | E | 255 | ILE | 0 | -0.008 | -0.011 | 18.365 | -0.447 | -0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | E | 256 | PRO | 0 | -0.025 | 0.000 | 20.509 | 0.347 | 0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | E | 257 | ASN | 0 | -0.010 | -0.016 | 23.272 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | E | 258 | PRO | 0 | -0.060 | -0.038 | 26.375 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | E | 259 | ILE | 0 | 0.022 | 0.029 | 28.768 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | E | 260 | THR | 0 | -0.061 | -0.069 | 32.396 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | E | 261 | MET | 0 | -0.044 | -0.023 | 35.267 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | E | 262 | ASP | -1 | -0.799 | -0.892 | 37.724 | -7.583 | -7.583 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | E | 263 | GLU | -1 | -0.835 | -0.898 | 35.262 | -8.865 | -8.865 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | E | 264 | LEU | 0 | -0.074 | -0.040 | 33.613 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | E | 265 | GLU | -1 | -0.878 | -0.959 | 36.505 | -7.604 | -7.604 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | E | 266 | GLU | -1 | -0.880 | -0.945 | 40.000 | -7.140 | -7.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | E | 267 | LEU | 0 | -0.067 | -0.023 | 33.877 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | E | 268 | LEU | 0 | -0.017 | -0.039 | 36.815 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | E | 269 | MET | 0 | -0.008 | 0.018 | 39.632 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | E | 270 | GLU | -1 | -0.983 | -0.985 | 38.880 | -8.079 | -8.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | E | 271 | PHE | 0 | -0.083 | -0.062 | 36.467 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | E | 272 | GLY | 0 | -0.014 | 0.006 | 41.022 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | E | 273 | ILE | 0 | -0.097 | -0.047 | 38.945 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | E | 274 | MET | 0 | -0.057 | -0.025 | 42.080 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | E | 275 | GLU | -1 | -0.952 | -0.971 | 43.783 | -6.241 | -6.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | E | 276 | VAL | 0 | -0.019 | -0.025 | 47.095 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | E | 277 | GLU | -1 | -0.930 | -0.964 | 48.678 | -6.259 | -6.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | E | 278 | ASP | -1 | -0.830 | -0.911 | 50.609 | -5.597 | -5.597 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | E | 279 | GLU | -1 | -0.900 | -0.965 | 51.300 | -6.075 | -6.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | E | 280 | SER | 0 | -0.127 | -0.071 | 54.426 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | E | 281 | ILE | 0 | -0.034 | -0.026 | 56.155 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | E | 282 | VAL | 0 | 0.015 | 0.027 | 52.737 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | E | 283 | GLY | 0 | -0.081 | -0.044 | 55.652 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | E | 284 | LYS | 1 | 0.821 | 0.936 | 57.447 | 5.201 | 5.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | E | 285 | THR | 0 | -0.054 | -0.051 | 59.782 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | E | 286 | ALA | 0 | 0.011 | -0.009 | 61.718 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | E | 287 | GLU | -1 | -1.014 | -0.996 | 63.218 | -4.583 | -4.583 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | E | 288 | GLU | -1 | -0.892 | -0.936 | 64.004 | -4.952 | -4.952 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | E | 289 | VAL | -1 | -0.954 | -0.960 | 61.801 | -5.051 | -5.051 | 0.000 | 0.000 | 0.000 | 0.000 |