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: LG799
Calculation Name: 3OCF-C-Xray547
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 3OCF
Chain ID: C
UniProt ID: Q2YLW1
Base Structure: X-ray
Registration Date: 2025-10-04
Reference: Sci Data 11, 1164 (2024).
DOI: https://doi.org/10.1038/s41597-024-03999-2
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptAll |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Homology Modeling |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE. |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 454 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -7220261.451553 |
|---|---|
| FMO2-HF: Nuclear repulsion | 7048951.072633 |
| FMO2-HF: Total energy | -171310.37892 |
| FMO2-MP2: Total energy | -171808.939458 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)
Summations of interaction energy for
fragment #1(A:2:THR)
| 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. |
| -197.712 | -187.979 | 7.872 | -7.374 | -10.234 | -0.064 |
Interaction energy analysis for fragmet #1(A:2:THR)
| frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3 | A | 4 | ARG | 1 | 0.891 | 0.950 | 2.832 | 29.055 | 31.657 | 0.301 | -1.309 | -1.594 | -0.010 |
| 4 | A | 5 | GLU | -1 | -0.748 | -0.846 | 5.111 | -27.622 | -27.585 | -0.001 | -0.003 | -0.034 | 0.000 |
| 12 | A | 13 | ASP | -1 | -0.892 | -0.931 | 1.965 | -56.249 | -55.913 | 2.942 | -1.390 | -1.889 | 0.001 |
| 13 | A | 14 | ILE | 0 | 0.027 | 0.010 | 2.686 | 1.414 | 3.148 | 0.429 | -0.676 | -1.487 | -0.007 |
| 14 | A | 15 | PRO | 0 | -0.006 | -0.017 | 2.496 | -27.267 | -23.216 | 4.019 | -3.620 | -4.450 | -0.043 |
| 15 | A | 16 | MET | 0 | -0.027 | -0.020 | 2.749 | 1.594 | 2.501 | 0.180 | -0.334 | -0.754 | -0.005 |
| 16 | A | 17 | ASP | -1 | -0.915 | -0.959 | 4.150 | -24.201 | -24.135 | 0.002 | -0.042 | -0.026 | 0.000 |
| 5 | A | 6 | GLN | 0 | -0.028 | -0.042 | 8.023 | 0.910 | 0.910 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 7 | ASP | -1 | -0.717 | -0.827 | 11.287 | -19.615 | -19.615 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 8 | SER | 0 | 0.018 | 0.000 | 14.499 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 9 | LEU | 0 | -0.054 | -0.019 | 15.810 | 0.843 | 0.843 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 10 | GLY | 0 | -0.010 | 0.003 | 14.093 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 11 | GLU | -1 | -0.884 | -0.959 | 9.009 | -27.068 | -27.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 12 | ARG | 1 | 0.788 | 0.850 | 7.056 | 28.675 | 28.675 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 18 | ALA | 0 | 0.035 | 0.039 | 6.895 | 3.120 | 3.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 19 | TYR | 0 | -0.006 | -0.050 | 8.722 | -1.736 | -1.736 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 20 | PHE | 0 | -0.001 | 0.012 | 8.621 | 0.607 | 0.607 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 21 | GLY | 0 | 0.032 | 0.006 | 9.129 | -2.999 | -2.999 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 22 | ILE | 0 | -0.047 | -0.022 | 9.071 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 23 | GLN | 0 | 0.015 | 0.001 | 10.105 | 0.884 | 0.884 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 24 | THR | 0 | -0.019 | -0.036 | 12.328 | 1.596 | 1.596 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 25 | LEU | 0 | -0.032 | -0.011 | 6.765 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 26 | ARG | 1 | 0.843 | 0.884 | 10.827 | 21.719 | 21.719 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 27 | ALA | 0 | -0.014 | 0.000 | 13.356 | 1.126 | 1.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 28 | VAL | 0 | -0.024 | -0.014 | 12.455 | 0.901 | 0.901 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 29 | GLU | -1 | -0.843 | -0.888 | 10.999 | -22.433 | -22.433 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 30 | ASN | 0 | -0.051 | -0.027 | 14.441 | 0.985 | 0.985 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 31 | PHE | 0 | -0.013 | -0.019 | 17.693 | 0.971 | 0.971 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 32 | SER | 0 | -0.021 | 0.011 | 16.844 | 0.579 | 0.579 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 33 | LEU | 0 | -0.050 | -0.032 | 18.910 | 0.419 | 0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 34 | SER | 0 | -0.050 | -0.052 | 22.252 | 0.528 | 0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 35 | ASP | -1 | -0.921 | -0.943 | 19.978 | -13.689 | -13.689 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 36 | VAL | 0 | -0.074 | -0.031 | 21.408 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 37 | ALA | 0 | 0.027 | 0.006 | 18.711 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 38 | LEU | 0 | -0.016 | -0.010 | 19.444 | 0.651 | 0.651 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 39 | ASN | 0 | -0.010 | -0.010 | 18.003 | 1.109 | 1.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 40 | HIS | 0 | 0.041 | 0.036 | 21.346 | 0.617 | 0.617 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 41 | ILE | 0 | -0.046 | -0.016 | 24.338 | 0.754 | 0.754 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 42 | PRO | 0 | 0.058 | 0.022 | 24.670 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 43 | ALA | 0 | -0.015 | -0.005 | 25.687 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 44 | LEU | 0 | 0.033 | 0.014 | 25.591 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 45 | VAL | 0 | -0.005 | 0.010 | 21.682 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 46 | ARG | 1 | 0.870 | 0.923 | 24.225 | 10.545 | 10.545 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 47 | ALA | 0 | 0.027 | 0.021 | 26.926 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 48 | LEU | 0 | -0.021 | -0.019 | 23.123 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 49 | ALA | 0 | 0.009 | 0.010 | 24.097 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 50 | MET | 0 | -0.011 | 0.006 | 25.531 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 51 | VAL | 0 | 0.013 | 0.004 | 28.445 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 52 | LYS | 1 | 0.770 | 0.880 | 23.294 | 13.001 | 13.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 53 | LYS | 1 | 0.868 | 0.921 | 26.646 | 10.373 | 10.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 54 | ALA | 0 | -0.008 | 0.010 | 28.411 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 55 | ALA | 0 | 0.050 | 0.024 | 28.727 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 56 | ALA | 0 | -0.012 | 0.008 | 26.837 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 57 | THR | 0 | -0.019 | -0.028 | 28.901 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 58 | ALA | 0 | -0.002 | 0.001 | 32.190 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 59 | ASN | 0 | 0.016 | -0.019 | 29.871 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 60 | TYR | 0 | -0.082 | -0.050 | 31.515 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 61 | LYS | 1 | 0.797 | 0.891 | 33.208 | 8.542 | 8.542 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 62 | LEU | 0 | -0.034 | 0.000 | 35.716 | 0.295 | 0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 63 | ARG | 1 | 0.872 | 0.931 | 35.559 | 8.317 | 8.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 64 | GLN | 0 | -0.016 | -0.010 | 30.596 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 65 | LEU | 0 | 0.019 | 0.010 | 25.972 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 66 | PRO | 0 | -0.030 | -0.025 | 27.727 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 67 | GLU | -1 | -0.828 | -0.896 | 28.587 | -9.790 | -9.790 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 68 | PRO | 0 | -0.011 | -0.008 | 26.055 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 69 | LYS | 1 | 0.830 | 0.911 | 22.206 | 13.300 | 13.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 70 | TYR | 0 | 0.024 | 0.008 | 24.902 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 71 | ALA | 0 | 0.016 | 0.012 | 27.061 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 72 | ALA | 0 | -0.012 | 0.002 | 21.904 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 73 | ILE | 0 | 0.026 | 0.001 | 21.921 | -0.456 | -0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 74 | VAL | 0 | 0.011 | 0.013 | 23.546 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 75 | ALA | 0 | 0.027 | 0.017 | 24.158 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 76 | ALA | 0 | -0.016 | -0.007 | 20.016 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 77 | CYS | 0 | -0.076 | -0.035 | 21.801 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 78 | ASP | -1 | -0.754 | -0.873 | 24.140 | -10.665 | -10.665 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 79 | ASP | -1 | -0.796 | -0.864 | 21.566 | -13.872 | -13.872 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 80 | ILE | 0 | -0.042 | -0.013 | 19.466 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 81 | ILE | 0 | -0.044 | -0.016 | 23.253 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 82 | ASP | -1 | -0.894 | -0.941 | 26.571 | -10.373 | -10.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 83 | GLY | 0 | -0.070 | -0.031 | 24.827 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 84 | LEU | 0 | -0.023 | -0.014 | 19.709 | -0.398 | -0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 85 | LEU | 0 | -0.002 | -0.014 | 15.692 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 86 | MET | 0 | 0.017 | 0.027 | 17.841 | -0.407 | -0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 87 | GLU | -1 | -0.827 | -0.923 | 15.044 | -17.949 | -17.949 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 88 | GLN | 0 | -0.030 | -0.017 | 12.149 | -2.431 | -2.431 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 89 | PHE | 0 | -0.002 | 0.000 | 14.693 | -0.494 | -0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 90 | VAL | 0 | 0.003 | -0.003 | 12.303 | 0.809 | 0.809 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 91 | VAL | 0 | -0.023 | -0.001 | 15.643 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 92 | ASP | -1 | -0.692 | -0.822 | 17.435 | -12.718 | -12.718 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 93 | VAL | 0 | 0.000 | -0.005 | 20.289 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 94 | PHE | 0 | -0.063 | -0.031 | 23.811 | 0.534 | 0.534 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 95 | GLN | 0 | -0.043 | 0.006 | 21.411 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 96 | GLY | 0 | 0.053 | 0.027 | 22.995 | 0.553 | 0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 97 | GLY | 0 | -0.010 | -0.020 | 23.539 | -0.375 | -0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 98 | ALA | 0 | 0.013 | 0.010 | 25.103 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 99 | GLY | 0 | 0.077 | 0.046 | 24.695 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 100 | THR | 0 | -0.040 | -0.028 | 21.383 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 101 | SER | 0 | 0.000 | 0.003 | 18.756 | -0.621 | -0.621 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 102 | SER | 0 | 0.009 | -0.016 | 18.806 | -0.721 | -0.721 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 103 | ASN | 0 | -0.005 | 0.007 | 20.788 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 104 | MET | 0 | -0.015 | 0.015 | 16.772 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 105 | ASN | 0 | 0.018 | -0.002 | 15.322 | -0.583 | -0.583 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 106 | ALA | 0 | 0.020 | 0.009 | 16.977 | -0.545 | -0.545 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 107 | ASN | 0 | 0.006 | -0.014 | 18.632 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 108 | GLU | -1 | -0.766 | -0.866 | 13.021 | -22.563 | -22.563 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 109 | VAL | 0 | -0.015 | 0.008 | 14.350 | -0.848 | -0.848 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 110 | ILE | 0 | 0.037 | 0.008 | 15.578 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 111 | ALA | 0 | 0.002 | 0.009 | 15.871 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 112 | ASN | 0 | -0.014 | -0.036 | 11.491 | -0.670 | -0.670 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 113 | ARG | 1 | 0.821 | 0.897 | 14.033 | 15.867 | 15.867 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 114 | ALA | 0 | 0.023 | 0.013 | 16.670 | 0.601 | 0.601 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 115 | LEU | 0 | -0.087 | -0.036 | 13.998 | 0.633 | 0.633 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 116 | GLU | -1 | -0.748 | -0.812 | 14.130 | -20.326 | -20.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 117 | HIS | 0 | -0.025 | -0.026 | 16.582 | 0.598 | 0.598 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 118 | LEU | 0 | -0.075 | -0.024 | 19.537 | 0.764 | 0.764 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 119 | GLY | 0 | -0.013 | 0.000 | 18.672 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 120 | ARG | 1 | 0.804 | 0.900 | 15.808 | 15.399 | 15.399 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 121 | PRO | 0 | -0.018 | -0.008 | 10.726 | -0.493 | -0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 122 | ARG | 1 | 0.831 | 0.891 | 8.359 | 27.255 | 27.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 123 | GLY | 0 | 0.016 | 0.006 | 9.381 | -2.817 | -2.817 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 124 | ASP | -1 | -0.816 | -0.875 | 10.639 | -17.886 | -17.886 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 125 | TYR | 0 | -0.053 | -0.061 | 10.629 | 1.708 | 1.708 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 126 | GLN | 0 | -0.021 | -0.012 | 14.395 | 0.633 | 0.633 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 127 | THR | 0 | -0.070 | -0.041 | 17.853 | 1.460 | 1.460 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 128 | ILE | 0 | -0.028 | -0.022 | 18.004 | 1.049 | 1.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 129 | HIS | 0 | 0.092 | 0.051 | 17.210 | -1.257 | -1.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 130 | PRO | 0 | -0.006 | -0.004 | 14.715 | 0.899 | 0.899 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 131 | ASN | 0 | -0.049 | -0.044 | 17.482 | 1.229 | 1.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 132 | ASP | -1 | -0.883 | -0.949 | 20.500 | -13.157 | -13.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 133 | ASP | -1 | -0.810 | -0.887 | 21.682 | -13.308 | -13.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 134 | VAL | 0 | -0.016 | -0.005 | 19.645 | 0.557 | 0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 135 | ASN | 0 | -0.006 | -0.007 | 22.202 | 0.468 | 0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 136 | MET | 0 | 0.008 | 0.032 | 23.914 | 0.505 | 0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 137 | SER | 0 | -0.011 | -0.017 | 26.592 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 138 | GLN | 0 | 0.023 | 0.032 | 26.533 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 139 | SER | 0 | 0.041 | -0.007 | 26.528 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 140 | THR | 0 | 0.044 | 0.000 | 24.971 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 141 | ASN | 0 | 0.037 | 0.015 | 27.207 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 142 | ASP | -1 | -0.782 | -0.874 | 30.573 | -9.311 | -9.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 143 | VAL | 0 | 0.046 | 0.032 | 26.091 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 144 | TYR | 0 | 0.042 | 0.018 | 25.142 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 145 | PRO | 0 | 0.030 | 0.032 | 28.671 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 146 | THR | 0 | 0.013 | -0.006 | 32.144 | 0.389 | 0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 147 | ALA | 0 | 0.015 | 0.006 | 28.344 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 148 | VAL | 0 | 0.007 | -0.008 | 29.520 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 149 | ARG | 1 | 0.825 | 0.933 | 31.434 | 8.668 | 8.668 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 150 | LEU | 0 | 0.035 | 0.015 | 31.889 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 151 | ALA | 0 | 0.021 | 0.011 | 30.212 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 152 | LEU | 0 | -0.016 | 0.001 | 32.212 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 153 | LEU | 0 | -0.022 | 0.002 | 35.442 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 154 | LEU | 0 | 0.002 | -0.008 | 31.832 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 155 | SER | 0 | -0.047 | -0.033 | 33.668 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 156 | GLN | 0 | -0.002 | -0.021 | 35.956 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 157 | ASN | 0 | 0.031 | 0.016 | 39.460 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 158 | GLN | 0 | -0.020 | 0.006 | 34.193 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 159 | VAL | 0 | 0.015 | 0.008 | 39.097 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 160 | GLN | 0 | 0.045 | 0.010 | 41.482 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 161 | THR | 0 | -0.026 | -0.014 | 42.517 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 162 | ALA | 0 | -0.015 | -0.003 | 42.256 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 163 | LEU | 0 | -0.002 | 0.004 | 44.337 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 164 | HIS | 0 | -0.021 | -0.031 | 47.062 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 165 | ARG | 1 | 0.743 | 0.859 | 46.218 | 6.662 | 6.662 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 166 | LEU | 0 | -0.013 | -0.007 | 47.904 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 167 | ILE | 0 | -0.012 | 0.006 | 49.784 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 168 | ALA | 0 | 0.014 | 0.007 | 52.215 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 169 | ALA | 0 | 0.001 | 0.010 | 51.753 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 170 | PHE | 0 | -0.005 | -0.020 | 51.792 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 171 | GLU | -1 | -0.819 | -0.905 | 55.860 | -5.470 | -5.470 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 172 | ALA | 0 | -0.096 | -0.038 | 56.824 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 173 | LYS | 1 | 0.812 | 0.891 | 56.884 | 5.565 | 5.565 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 174 | GLY | 0 | -0.002 | 0.006 | 59.599 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 175 | ARG | 1 | 0.886 | 0.939 | 58.489 | 5.416 | 5.416 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 176 | GLU | -1 | -0.865 | -0.904 | 60.747 | -5.168 | -5.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 177 | PHE | 0 | -0.014 | -0.028 | 59.940 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 178 | ALA | 0 | 0.008 | 0.013 | 65.095 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 179 | THR | 0 | 0.031 | 0.006 | 67.529 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 180 | VAL | 0 | -0.015 | -0.004 | 66.752 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 181 | ILE | 0 | 0.010 | 0.012 | 68.634 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 182 | LYS | 1 | 0.781 | 0.867 | 63.818 | 4.917 | 4.917 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 183 | ILE | 0 | -0.001 | 0.014 | 69.201 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 184 | GLY | 0 | 0.019 | 0.012 | 67.494 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 185 | ARG | 1 | 0.828 | 0.885 | 65.530 | 4.799 | 4.799 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 186 | THR | 0 | 0.002 | -0.002 | 65.997 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 187 | GLN | 0 | -0.044 | -0.042 | 64.967 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 188 | LEU | 0 | -0.019 | -0.016 | 61.482 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 189 | GLN | 0 | 0.011 | 0.029 | 65.579 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 190 | ASP | -1 | -0.870 | -0.937 | 69.160 | -4.561 | -4.561 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 191 | ALA | 0 | -0.037 | -0.009 | 70.700 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 192 | VAL | 0 | -0.006 | 0.007 | 71.887 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 193 | PRO | 0 | 0.016 | 0.011 | 71.763 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 194 | ILE | 0 | -0.025 | 0.009 | 66.291 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 195 | THR | 0 | 0.019 | 0.004 | 68.118 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 196 | LEU | 0 | 0.002 | -0.001 | 62.062 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 197 | GLY | 0 | 0.003 | 0.013 | 63.165 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 198 | GLN | 0 | 0.046 | 0.011 | 63.291 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 199 | GLU | -1 | -0.850 | -0.904 | 60.950 | -5.129 | -5.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 200 | PHE | 0 | 0.024 | -0.006 | 56.630 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 201 | GLU | -1 | -0.762 | -0.879 | 58.531 | -5.416 | -5.416 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 202 | ALA | 0 | -0.020 | -0.003 | 59.621 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 203 | PHE | 0 | -0.043 | -0.028 | 55.106 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 204 | ALA | 0 | 0.016 | 0.011 | 54.867 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 205 | ALA | 0 | -0.006 | -0.009 | 55.322 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 206 | THR | 0 | 0.015 | 0.012 | 54.288 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 207 | LEU | 0 | 0.019 | 0.017 | 49.663 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 208 | ARG | 1 | 0.819 | 0.880 | 51.712 | 5.349 | 5.349 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 209 | GLU | -1 | -0.932 | -0.955 | 53.671 | -5.600 | -5.600 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 210 | ASP | -1 | -0.841 | -0.912 | 48.727 | -6.267 | -6.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 211 | THR | 0 | -0.016 | -0.008 | 48.931 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 212 | ALA | 0 | 0.022 | 0.017 | 48.704 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 213 | ARG | 1 | 0.834 | 0.909 | 49.403 | 6.039 | 6.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 214 | LEU | 0 | 0.014 | 0.011 | 42.954 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 215 | GLU | -1 | -0.846 | -0.913 | 44.588 | -7.271 | -7.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 216 | GLU | -1 | -0.854 | -0.924 | 45.763 | -6.150 | -6.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 217 | VAL | 0 | -0.019 | -0.008 | 44.143 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 218 | ALA | 0 | 0.000 | 0.005 | 41.498 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 219 | ALA | 0 | -0.029 | -0.025 | 41.882 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 220 | LEU | 0 | 0.007 | 0.005 | 43.231 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 221 | PHE | 0 | -0.021 | -0.018 | 38.070 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 222 | ARG | 1 | 0.857 | 0.927 | 38.852 | 7.138 | 7.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 223 | GLU | -1 | -0.896 | -0.917 | 41.074 | -7.120 | -7.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 224 | VAL | 0 | -0.022 | -0.013 | 36.547 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 225 | ASN | 0 | 0.033 | -0.016 | 34.734 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 226 | LEU | 0 | -0.027 | -0.013 | 31.800 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 227 | GLY | 0 | 0.034 | -0.006 | 33.430 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 228 | GLY | 0 | 0.038 | 0.010 | 34.684 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 229 | THR | 0 | -0.067 | -0.038 | 33.744 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 230 | ALA | 0 | -0.038 | -0.005 | 30.176 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 231 | ILE | 0 | 0.004 | 0.035 | 31.646 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 232 | GLY | 0 | 0.025 | 0.016 | 33.468 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 233 | THR | 0 | -0.119 | -0.062 | 31.058 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 234 | ARG | 1 | 0.788 | 0.892 | 24.273 | 11.536 | 11.536 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 235 | ILE | 0 | -0.072 | -0.031 | 31.353 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 236 | ASN | 0 | 0.016 | 0.021 | 33.805 | 0.454 | 0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 237 | ALA | 0 | 0.022 | 0.005 | 36.505 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 238 | SER | 0 | 0.034 | 0.011 | 39.110 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 239 | HIS | 0 | 0.010 | 0.000 | 40.255 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 240 | ALA | 0 | -0.028 | -0.025 | 40.049 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 241 | TYR | -1 | -0.831 | -0.913 | 31.105 | -9.993 | -9.993 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 242 | ALA | 0 | 0.008 | 0.006 | 37.199 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 243 | GLU | -1 | -0.970 | -0.966 | 38.169 | -7.147 | -7.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 244 | GLN | 0 | 0.014 | 0.000 | 37.574 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 245 | ALA | 0 | 0.037 | 0.003 | 33.911 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 246 | ILE | 0 | -0.012 | -0.002 | 35.437 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 247 | VAL | 0 | 0.006 | 0.014 | 37.906 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 248 | GLU | -1 | -0.831 | -0.916 | 34.728 | -8.494 | -8.494 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 249 | LEU | 0 | 0.007 | 0.001 | 32.348 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 250 | SER | 0 | -0.001 | -0.006 | 35.239 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 251 | GLN | 0 | -0.060 | -0.031 | 35.860 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 252 | ILE | 0 | -0.040 | -0.011 | 31.220 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 253 | SER | 0 | -0.036 | -0.044 | 33.703 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 254 | GLY | 0 | -0.027 | 0.001 | 34.992 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 255 | ILE | 0 | -0.078 | -0.041 | 36.861 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 256 | GLU | -1 | -0.839 | -0.899 | 39.445 | -7.528 | -7.528 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 257 | LEU | 0 | -0.043 | -0.024 | 36.610 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 258 | LYS | 1 | 0.937 | 0.965 | 41.187 | 7.020 | 7.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 259 | ALA | 0 | 0.059 | 0.035 | 41.069 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 260 | THR | 0 | -0.044 | -0.043 | 40.930 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 261 | GLY | 0 | -0.029 | -0.005 | 43.264 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 262 | ASN | 0 | -0.020 | -0.018 | 44.764 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 263 | LEU | 0 | 0.042 | 0.010 | 38.673 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 264 | VAL | 0 | -0.023 | -0.003 | 40.197 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 265 | GLU | -1 | -0.920 | -0.944 | 41.632 | -6.931 | -6.931 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 266 | ALA | 0 | 0.036 | 0.003 | 39.700 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 267 | SER | 0 | -0.105 | -0.052 | 37.065 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 268 | TRP | 0 | -0.013 | -0.012 | 36.494 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 269 | ASP | -1 | -0.856 | -0.920 | 38.583 | -7.425 | -7.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 270 | THR | 0 | -0.001 | -0.014 | 36.874 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 271 | GLY | 0 | 0.047 | 0.027 | 39.598 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 272 | ALA | 0 | 0.015 | 0.015 | 40.799 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 273 | PHE | 0 | -0.016 | -0.008 | 35.150 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 274 | VAL | 0 | 0.020 | 0.015 | 39.659 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 275 | THR | 0 | -0.034 | -0.024 | 42.157 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 276 | PHE | 0 | 0.018 | -0.004 | 39.044 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 277 | SER | 0 | -0.034 | -0.037 | 39.869 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 278 | GLY | 0 | 0.052 | 0.022 | 41.542 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 279 | ILE | 0 | -0.039 | -0.029 | 44.804 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 280 | LEU | 0 | -0.006 | 0.002 | 39.091 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 281 | ARG | 1 | 0.906 | 0.957 | 43.378 | 6.765 | 6.765 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 282 | ARG | 1 | 0.823 | 0.894 | 45.033 | 6.210 | 6.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 283 | ILE | 0 | 0.032 | 0.016 | 44.982 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 284 | ALA | 0 | 0.012 | 0.006 | 44.070 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 285 | VAL | 0 | -0.016 | -0.014 | 46.125 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 286 | LYS | 1 | 0.803 | 0.891 | 49.454 | 6.093 | 6.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 287 | LEU | 0 | 0.026 | 0.012 | 45.206 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 288 | SER | 0 | 0.028 | 0.009 | 47.849 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 289 | LYS | 1 | 0.779 | 0.880 | 49.398 | 5.531 | 5.531 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 290 | ILE | 0 | 0.037 | 0.020 | 52.152 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 291 | ALA | 0 | -0.002 | 0.005 | 49.388 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 292 | ASN | 0 | -0.019 | -0.016 | 51.451 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 293 | ASP | -1 | -0.770 | -0.859 | 53.657 | -5.400 | -5.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 294 | LEU | 0 | 0.014 | 0.009 | 52.421 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 295 | ARG | 1 | 0.850 | 0.938 | 50.384 | 6.157 | 6.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 296 | LEU | 0 | -0.005 | 0.011 | 54.969 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 297 | LEU | 0 | 0.028 | 0.014 | 58.404 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 298 | SER | 0 | -0.028 | -0.030 | 56.229 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 299 | SER | 0 | -0.040 | -0.014 | 58.691 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 300 | GLY | 0 | 0.030 | 0.011 | 59.569 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 301 | PRO | 0 | -0.041 | -0.018 | 60.418 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 302 | ARG | 1 | 0.943 | 0.958 | 62.568 | 4.784 | 4.784 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 303 | SER | 0 | 0.016 | 0.000 | 64.647 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 304 | GLY | 0 | 0.031 | 0.017 | 62.919 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 305 | LEU | 0 | -0.011 | 0.007 | 62.406 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 306 | GLY | 0 | 0.005 | 0.004 | 62.729 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 307 | GLU | -1 | -0.761 | -0.857 | 63.172 | -4.797 | -4.797 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 308 | ILE | 0 | -0.013 | -0.008 | 57.639 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 309 | ARG | 1 | 0.790 | 0.878 | 58.899 | 5.102 | 5.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 310 | LEU | 0 | 0.031 | 0.004 | 52.793 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 311 | PRO | 0 | 0.031 | 0.017 | 51.452 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 312 | ALA | 0 | 0.000 | 0.002 | 51.819 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 313 | VAL | 0 | -0.029 | -0.014 | 46.885 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 314 | GLN | 0 | -0.007 | -0.001 | 46.516 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 315 | PRO | 0 | 0.000 | 0.008 | 47.219 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 316 | GLY | 0 | 0.059 | 0.030 | 50.285 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 317 | SER | 0 | -0.008 | -0.013 | 53.104 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 318 | SER | 0 | 0.030 | 0.005 | 54.957 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 319 | ILE | 0 | 0.001 | 0.006 | 58.082 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 320 | MET | 0 | -0.059 | -0.030 | 57.102 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 321 | PRO | 0 | 0.040 | 0.022 | 58.273 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 322 | GLY | 0 | 0.009 | -0.006 | 59.524 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 323 | LYS | 1 | 0.910 | 0.964 | 54.403 | 5.711 | 5.711 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 324 | VAL | 0 | 0.018 | 0.007 | 53.372 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 325 | ASN | 0 | -0.020 | -0.003 | 50.443 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 326 | PRO | 0 | 0.043 | 0.035 | 50.885 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 327 | VAL | 0 | 0.039 | -0.009 | 45.775 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 328 | ILE | 0 | -0.029 | 0.015 | 44.745 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 329 | PRO | 0 | 0.050 | 0.010 | 46.097 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 330 | GLU | -1 | -0.891 | -0.941 | 46.714 | -6.445 | -6.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 331 | SER | 0 | -0.046 | -0.027 | 41.763 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 332 | VAL | 0 | 0.027 | 0.011 | 42.567 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 333 | ASN | 0 | -0.003 | -0.003 | 44.589 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 334 | GLN | 0 | -0.016 | -0.011 | 41.167 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 335 | VAL | 0 | -0.005 | 0.004 | 38.979 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 336 | CYS | 0 | -0.058 | -0.023 | 41.039 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 337 | TYR | 0 | 0.007 | -0.010 | 43.153 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 338 | GLN | 0 | -0.023 | -0.003 | 36.112 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 339 | VAL | 0 | -0.008 | -0.009 | 38.924 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 340 | ILE | 0 | -0.014 | -0.009 | 40.317 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 341 | GLY | 0 | 0.012 | 0.011 | 39.618 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 342 | ASN | 0 | 0.007 | 0.005 | 35.543 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 343 | ASP | -1 | -0.796 | -0.869 | 37.736 | -7.270 | -7.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 344 | LEU | 0 | -0.005 | 0.018 | 40.695 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 345 | THR | 0 | -0.010 | -0.016 | 34.207 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 346 | VAL | 0 | -0.033 | -0.023 | 36.089 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 347 | THR | 0 | -0.039 | -0.028 | 37.654 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 348 | MET | 0 | -0.020 | -0.019 | 38.362 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 349 | ALA | 0 | 0.002 | 0.014 | 34.569 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 350 | ALA | 0 | -0.009 | -0.006 | 36.371 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 351 | GLU | -1 | -0.948 | -0.963 | 38.869 | -7.349 | -7.349 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 352 | SER | 0 | -0.025 | -0.010 | 37.232 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 353 | GLY | 0 | -0.027 | -0.009 | 37.142 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 354 | GLN | 0 | -0.052 | -0.038 | 36.017 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 355 | LEU | 0 | -0.020 | -0.018 | 37.666 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 356 | GLN | 0 | 0.001 | 0.004 | 37.785 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 357 | LEU | 0 | 0.001 | 0.004 | 30.900 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 358 | ASN | 0 | 0.016 | 0.010 | 34.561 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 359 | ALA | 0 | -0.021 | -0.014 | 30.605 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 360 | PHE | 0 | 0.003 | -0.004 | 29.825 | -0.462 | -0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 361 | GLU | -1 | -0.775 | -0.906 | 30.952 | -9.217 | -9.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 362 | PRO | 0 | -0.008 | -0.002 | 26.067 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 363 | LEU | 0 | 0.034 | 0.029 | 28.226 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 364 | ILE | 0 | 0.017 | 0.016 | 30.252 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 365 | VAL | 0 | 0.017 | 0.005 | 28.717 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 366 | TYR | 0 | 0.037 | 0.026 | 27.908 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 367 | ASN | 0 | 0.014 | -0.002 | 29.847 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 368 | ILE | 0 | 0.012 | 0.023 | 33.306 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 369 | LEU | 0 | 0.016 | 0.011 | 29.550 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 370 | SER | 0 | -0.055 | -0.034 | 30.886 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 371 | SER | 0 | -0.006 | -0.021 | 33.018 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 372 | MET | 0 | -0.050 | 0.003 | 35.807 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 373 | ARG | 1 | 0.903 | 0.947 | 28.239 | 10.439 | 10.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 374 | LEU | 0 | -0.035 | -0.025 | 34.820 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 375 | LEU | 0 | 0.052 | 0.023 | 37.390 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 376 | GLY | 0 | 0.042 | 0.025 | 39.439 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 377 | ARG | 1 | 0.931 | 0.965 | 32.655 | 9.129 | 9.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 378 | ALA | 0 | -0.001 | 0.009 | 39.618 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 379 | MET | 0 | -0.001 | -0.002 | 42.293 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 380 | THR | 0 | 0.023 | 0.002 | 42.082 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 381 | ASN | 0 | -0.026 | -0.024 | 40.062 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 382 | LEU | 0 | -0.017 | -0.004 | 44.263 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 383 | ALA | 0 | 0.038 | 0.025 | 47.296 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 384 | GLU | -1 | -0.844 | -0.924 | 44.353 | -6.928 | -6.928 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 385 | ARG | 1 | 0.861 | 0.936 | 43.312 | 7.103 | 7.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 386 | CYS | 0 | -0.061 | -0.036 | 47.777 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 387 | VAL | 0 | 0.036 | 0.022 | 50.782 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 388 | ASP | -1 | -0.768 | -0.877 | 50.930 | -6.089 | -6.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 389 | GLY | 0 | -0.026 | -0.019 | 53.397 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 390 | ILE | 0 | -0.034 | -0.011 | 54.310 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 391 | GLU | -1 | -0.863 | -0.903 | 56.927 | -5.263 | -5.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 392 | ALA | 0 | 0.040 | 0.022 | 60.530 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 393 | ASN | 0 | -0.085 | -0.050 | 62.920 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 394 | VAL | 0 | 0.042 | 0.023 | 65.900 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 395 | GLU | -1 | -0.819 | -0.930 | 68.885 | -4.414 | -4.414 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 396 | ARG | 1 | 0.787 | 0.918 | 66.958 | 4.780 | 4.780 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 397 | CYS | 0 | -0.064 | -0.027 | 66.752 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 398 | ARG | 1 | 0.900 | 0.938 | 69.268 | 4.241 | 4.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 399 | ALA | 0 | 0.003 | 0.007 | 72.676 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 400 | GLY | 0 | 0.087 | 0.047 | 71.571 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 401 | ALA | 0 | -0.052 | -0.026 | 72.628 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 402 | GLU | -1 | -0.831 | -0.926 | 74.054 | -4.058 | -4.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 403 | GLU | -1 | -0.956 | -0.991 | 74.172 | -4.228 | -4.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 404 | SER | 0 | -0.024 | 0.005 | 75.227 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 405 | ILE | 0 | 0.037 | 0.001 | 76.715 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 406 | SER | 0 | -0.027 | -0.034 | 75.965 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 407 | LEU | 0 | 0.048 | 0.024 | 78.696 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 408 | ALA | 0 | -0.012 | -0.001 | 80.989 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 409 | THR | 0 | -0.034 | -0.043 | 80.988 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 410 | ALA | 0 | 0.028 | 0.009 | 83.209 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 411 | LEU | 0 | 0.008 | 0.007 | 84.921 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 412 | VAL | 0 | -0.046 | -0.011 | 86.035 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 413 | PRO | 0 | -0.044 | -0.029 | 87.431 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 414 | VAL | 0 | 0.011 | 0.019 | 90.579 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 415 | VAL | 0 | -0.044 | -0.029 | 91.023 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 416 | GLY | 0 | 0.031 | 0.028 | 92.306 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 417 | TYR | 0 | 0.016 | -0.010 | 83.851 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 418 | ALA | 0 | 0.025 | 0.011 | 89.100 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 419 | ARG | 1 | 0.970 | 0.990 | 90.935 | 3.360 | 3.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 420 | ALA | 0 | 0.039 | 0.026 | 87.159 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 421 | ALA | 0 | 0.017 | 0.009 | 86.124 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 422 | GLU | -1 | -0.839 | -0.901 | 86.796 | -3.581 | -3.581 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 423 | ILE | 0 | -0.005 | -0.007 | 86.878 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 424 | ALA | 0 | 0.036 | 0.016 | 82.983 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 425 | LYS | 1 | 0.822 | 0.893 | 83.593 | 3.547 | 3.547 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 426 | GLN | 0 | 0.004 | -0.006 | 85.266 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 427 | ALA | 0 | 0.008 | 0.030 | 82.909 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 428 | LEU | 0 | 0.016 | 0.001 | 78.704 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 429 | ALA | 0 | -0.061 | -0.031 | 81.565 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 430 | SER | 0 | -0.079 | -0.056 | 84.251 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 431 | GLY | 0 | -0.002 | 0.008 | 80.678 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 432 | GLN | 0 | -0.058 | -0.019 | 80.989 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 433 | THR | 0 | 0.053 | -0.005 | 79.845 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 434 | VAL | 0 | -0.030 | -0.029 | 81.390 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 435 | MET | 0 | 0.002 | 0.008 | 83.382 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 436 | GLU | -1 | -0.808 | -0.870 | 83.614 | -3.788 | -3.788 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 437 | VAL | 0 | -0.017 | 0.000 | 86.113 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 438 | ALA | 0 | 0.018 | 0.017 | 88.044 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 439 | ILE | 0 | 0.035 | 0.021 | 89.100 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 440 | SER | 0 | -0.074 | -0.040 | 91.093 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 441 | LYS | 1 | 0.796 | 0.884 | 92.394 | 3.517 | 3.517 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 442 | GLY | 0 | -0.020 | -0.001 | 94.852 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 443 | LEU | 0 | -0.083 | -0.037 | 92.115 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 444 | ASP | -1 | -0.808 | -0.886 | 91.180 | -3.569 | -3.569 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 445 | ALA | 0 | 0.019 | 0.004 | 86.908 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 446 | SER | 0 | -0.004 | -0.031 | 86.483 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 447 | ALA | 0 | -0.015 | -0.012 | 85.777 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 448 | LEU | 0 | -0.010 | -0.012 | 82.965 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 449 | THR | 0 | -0.007 | -0.005 | 81.603 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 450 | ILE | 0 | 0.001 | 0.005 | 81.083 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 451 | MET | 0 | -0.074 | -0.023 | 78.192 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 452 | LEU | 0 | -0.044 | -0.021 | 76.878 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 453 | ASP | -1 | -0.895 | -0.951 | 77.324 | -4.110 | -4.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 454 | PRO | 0 | -0.114 | -0.057 | 72.365 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 455 | LEU | -1 | -0.975 | -0.960 | 73.238 | -4.283 | -4.283 | 0.000 | 0.000 | 0.000 | 0.000 |