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: N8RVQ
Calculation Name: 1AJS-A-Xray547
Preferred Name:
Target Type:
Ligand Name: 2-[(3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-ylmethyl)-amino]-2-methyl-succinic acid | (2s)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]hexanoic acid
Ligand 3-letter code: PLA | LLP
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1AJS
Chain ID: A
UniProt ID: P00503
Base Structure: X-ray
Registration Date: 2025-10-05
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 | 412 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -7363593.364248 |
|---|---|
| FMO2-HF: Nuclear repulsion | 7201981.18744 |
| FMO2-HF: Total energy | -161612.176808 |
| FMO2-MP2: Total energy | -162087.561883 |
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:1:ALA)
Summations of interaction energy for
fragment #1(A: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. |
| 9.389 | 10.61 | 0.012 | -0.539 | -0.693 | 0 |
Interaction energy analysis for fragmet #1(A: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 | A | 3 | PRO | 0 | 0.061 | 0.034 | 3.579 | -3.357 | -2.136 | 0.012 | -0.539 | -0.693 | 0.000 |
| 4 | A | 4 | SER | 0 | 0.018 | 0.006 | 6.236 | 2.637 | 2.637 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 5 | VAL | 0 | 0.033 | 0.005 | 8.019 | 0.854 | 0.854 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | PHE | 0 | -0.012 | -0.015 | 11.230 | 1.711 | 1.711 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | ALA | 0 | -0.047 | -0.024 | 9.554 | 0.875 | 0.875 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | GLU | -1 | -0.919 | -0.946 | 11.649 | -20.535 | -20.535 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | VAL | 0 | -0.049 | -0.017 | 15.065 | 1.384 | 1.384 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | PRO | 0 | -0.002 | 0.011 | 17.399 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | GLN | 0 | -0.017 | -0.012 | 20.070 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | ALA | 0 | 0.002 | 0.004 | 21.740 | 0.487 | 0.487 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | GLN | 0 | 0.020 | 0.001 | 24.902 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | PRO | 0 | -0.004 | 0.006 | 28.374 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | VAL | 0 | 0.057 | 0.017 | 29.921 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | LEU | 0 | 0.044 | 0.017 | 33.106 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | VAL | 0 | 0.016 | 0.000 | 35.559 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | PHE | 0 | 0.000 | -0.011 | 34.205 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | LYS | 1 | 0.830 | 0.904 | 30.925 | 9.651 | 9.651 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | LEU | 0 | 0.057 | 0.022 | 34.036 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | ILE | 0 | -0.061 | -0.024 | 37.062 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | ALA | 0 | -0.039 | -0.015 | 32.827 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | ASP | -1 | -0.764 | -0.864 | 33.483 | -9.184 | -9.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | PHE | 0 | 0.006 | 0.011 | 35.905 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | ARG | 1 | 0.804 | 0.892 | 33.879 | 8.940 | 8.940 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | GLU | -1 | -0.826 | -0.913 | 32.965 | -9.005 | -9.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | ASP | -1 | -0.780 | -0.831 | 36.354 | -7.540 | -7.540 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | PRO | 0 | 0.023 | 0.018 | 38.400 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | ASP | -1 | -0.805 | -0.865 | 41.225 | -6.630 | -6.630 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | PRO | 0 | -0.001 | -0.012 | 44.253 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | ARG | 1 | 0.786 | 0.864 | 46.453 | 6.713 | 6.713 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | LYS | 1 | 0.783 | 0.907 | 41.023 | 7.585 | 7.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | VAL | 0 | -0.003 | -0.010 | 46.093 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | ASN | 0 | -0.027 | -0.012 | 41.972 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | LEU | 0 | 0.023 | 0.014 | 45.288 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | GLY | 0 | 0.058 | 0.045 | 42.802 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | VAL | 0 | -0.013 | -0.004 | 41.356 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | GLY | 0 | 0.006 | 0.001 | 43.256 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | ALA | 0 | -0.044 | -0.034 | 44.834 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | TYR | 0 | 0.091 | 0.036 | 46.903 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | ARG | 1 | 0.858 | 0.936 | 44.160 | 6.624 | 6.624 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | THR | 0 | 0.048 | 0.027 | 51.182 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | ASP | -1 | -0.677 | -0.817 | 53.720 | -5.535 | -5.535 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | ASP | -1 | -0.870 | -0.932 | 54.347 | -5.577 | -5.577 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | CYS | 0 | -0.011 | -0.002 | 49.182 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | GLN | 0 | 0.013 | 0.013 | 49.019 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | PRO | 0 | -0.018 | -0.028 | 45.820 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | TRP | 0 | 0.008 | -0.002 | 48.589 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | VAL | 0 | -0.021 | -0.004 | 48.394 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | LEU | 0 | 0.017 | 0.012 | 51.059 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | PRO | 0 | 0.005 | 0.002 | 54.306 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | VAL | 0 | 0.047 | 0.032 | 56.190 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | VAL | 0 | -0.012 | 0.005 | 50.383 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | ARG | 1 | 0.982 | 0.993 | 49.825 | 6.066 | 6.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | LYS | 1 | 0.821 | 0.909 | 53.994 | 5.078 | 5.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | VAL | 0 | -0.026 | -0.012 | 53.440 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | GLU | -1 | -0.925 | -0.977 | 48.816 | -6.368 | -6.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | GLN | 0 | 0.000 | 0.001 | 52.086 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | ARG | 1 | 0.913 | 0.969 | 54.590 | 5.207 | 5.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | ILE | 0 | -0.066 | -0.032 | 49.862 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | ALA | 0 | -0.012 | -0.012 | 50.698 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | ASN | 0 | -0.018 | -0.007 | 51.646 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | ASN | 0 | -0.009 | 0.009 | 53.904 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | SER | 0 | 0.046 | 0.004 | 53.232 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 65 | SER | 0 | -0.001 | 0.013 | 54.096 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 66 | LEU | 0 | -0.096 | -0.029 | 50.252 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 67 | ASN | 0 | 0.057 | 0.026 | 47.911 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 68 | HIS | 0 | -0.009 | -0.020 | 42.783 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 69 | GLU | -1 | -0.890 | -0.926 | 43.046 | -7.080 | -7.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | TYR | 0 | -0.034 | -0.017 | 37.203 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 71 | LEU | 0 | -0.014 | 0.006 | 43.498 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 72 | PRO | 0 | 0.025 | 0.002 | 44.570 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 73 | ILE | 0 | 0.013 | 0.009 | 42.004 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 74 | LEU | 0 | -0.009 | -0.011 | 43.915 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 75 | GLY | 0 | 0.055 | 0.013 | 46.420 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 76 | LEU | 0 | -0.020 | -0.003 | 47.195 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | ALA | 0 | 0.033 | 0.016 | 50.090 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | GLU | -1 | -0.829 | -0.919 | 53.418 | -5.778 | -5.778 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | PHE | 0 | 0.004 | 0.002 | 48.347 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | ARG | 1 | 0.841 | 0.914 | 49.239 | 6.288 | 6.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | THR | 0 | -0.028 | -0.016 | 52.583 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | CYS | 0 | -0.039 | -0.021 | 55.945 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | ALA | 0 | -0.014 | 0.000 | 52.279 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | SER | 0 | 0.042 | -0.003 | 53.935 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | ARG | 1 | 0.927 | 0.984 | 55.721 | 5.237 | 5.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | LEU | 0 | 0.014 | 0.017 | 55.213 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | ALA | 0 | -0.003 | 0.004 | 55.224 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 88 | LEU | 0 | -0.014 | -0.021 | 57.363 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | GLY | 0 | 0.034 | 0.036 | 60.208 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | ASP | -1 | -0.912 | -0.999 | 63.194 | -5.019 | -5.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | ASP | -1 | -0.937 | -0.962 | 64.858 | -4.726 | -4.726 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | SER | 0 | -0.019 | 0.003 | 63.045 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | PRO | 0 | 0.048 | 0.026 | 65.123 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | ALA | 0 | 0.023 | 0.008 | 61.119 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | LEU | 0 | -0.031 | -0.014 | 59.368 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | GLN | 0 | -0.012 | -0.005 | 62.855 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | GLU | -1 | -0.848 | -0.911 | 64.923 | -4.810 | -4.810 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | LYS | 1 | 0.898 | 0.951 | 61.822 | 4.881 | 4.881 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | ARG | 1 | 0.818 | 0.894 | 59.596 | 4.982 | 4.982 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | VAL | 0 | 0.030 | 0.004 | 56.261 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 101 | GLY | 0 | -0.012 | -0.007 | 53.319 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 102 | GLY | 0 | 0.047 | 0.026 | 51.545 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | VAL | 0 | -0.052 | -0.013 | 45.282 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 104 | GLN | 0 | 0.061 | 0.045 | 44.792 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 105 | SER | 0 | -0.044 | -0.034 | 42.430 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 106 | LEU | 0 | 0.051 | 0.033 | 37.539 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 107 | GLY | 0 | -0.008 | 0.001 | 40.344 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 108 | GLY | 0 | 0.029 | 0.006 | 43.038 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 109 | THR | 0 | 0.029 | 0.000 | 37.771 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 110 | GLY | 0 | 0.025 | 0.022 | 39.628 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 111 | ALA | 0 | -0.023 | 0.003 | 40.571 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 112 | LEU | 0 | 0.035 | 0.008 | 42.076 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 113 | ARG | 1 | 0.884 | 0.931 | 33.445 | 8.933 | 8.933 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 114 | ILE | 0 | 0.010 | -0.002 | 39.562 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 115 | GLY | 0 | 0.037 | 0.013 | 41.896 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 116 | ALA | 0 | 0.025 | 0.007 | 40.895 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 117 | GLU | -1 | -0.762 | -0.861 | 36.619 | -8.584 | -8.584 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 118 | PHE | 0 | 0.000 | -0.009 | 40.800 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 119 | LEU | 0 | -0.015 | -0.009 | 44.233 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 120 | ALA | 0 | 0.056 | 0.039 | 40.623 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 121 | ARG | 1 | 0.825 | 0.901 | 36.157 | 8.168 | 8.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 122 | TRP | 0 | -0.032 | -0.018 | 43.346 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 123 | TYR | 0 | -0.021 | -0.009 | 46.991 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 124 | ASN | 0 | -0.008 | -0.003 | 48.216 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 125 | GLY | 0 | 0.075 | 0.045 | 49.360 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 126 | THR | 0 | -0.030 | -0.017 | 44.824 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 127 | ASN | 0 | -0.091 | -0.063 | 41.046 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 128 | ASN | 0 | 0.034 | 0.021 | 42.610 | -0.303 | -0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 129 | LYS | 1 | 0.811 | 0.902 | 38.414 | 7.946 | 7.946 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 130 | ASP | -1 | -0.885 | -0.948 | 42.496 | -7.632 | -7.632 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 131 | THR | 0 | -0.054 | -0.006 | 44.949 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 132 | PRO | 0 | 0.009 | -0.004 | 46.121 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 133 | VAL | 0 | -0.034 | -0.010 | 43.606 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 134 | TYR | 0 | 0.057 | 0.034 | 46.013 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 135 | VAL | 0 | -0.025 | -0.015 | 44.440 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 136 | SER | 0 | 0.027 | 0.004 | 47.736 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 137 | SER | 0 | -0.025 | 0.015 | 47.966 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 138 | PRO | 0 | 0.026 | -0.001 | 47.016 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 139 | THR | 0 | 0.067 | 0.033 | 44.265 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 140 | TRP | 0 | -0.069 | -0.035 | 39.887 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 141 | GLU | -1 | -0.851 | -0.945 | 37.327 | -8.341 | -8.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 142 | ASN | 0 | 0.018 | 0.006 | 36.891 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 143 | HIS | 0 | -0.056 | -0.027 | 39.015 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 144 | ASN | 0 | 0.059 | 0.029 | 39.388 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 145 | GLY | 0 | 0.051 | 0.050 | 36.000 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 146 | VAL | 0 | -0.028 | -0.009 | 36.110 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 147 | PHE | 0 | 0.017 | 0.000 | 37.873 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 148 | THR | 0 | 0.035 | 0.002 | 34.306 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 149 | THR | 0 | -0.094 | -0.061 | 32.151 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 150 | ALA | 0 | -0.050 | -0.013 | 34.630 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 151 | GLY | 0 | -0.009 | -0.005 | 36.140 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 152 | PHE | 0 | -0.050 | -0.037 | 36.993 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 153 | LYS | 1 | 0.937 | 0.973 | 38.517 | 8.064 | 8.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 154 | ASP | -1 | -0.785 | -0.852 | 40.479 | -7.027 | -7.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 155 | ILE | 0 | -0.026 | -0.009 | 39.513 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 156 | ARG | 1 | 0.808 | 0.873 | 43.454 | 6.579 | 6.579 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 157 | SER | 0 | -0.010 | -0.012 | 46.384 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 158 | TYR | 0 | -0.079 | -0.042 | 48.438 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 159 | ARG | 1 | 0.819 | 0.871 | 51.708 | 5.648 | 5.648 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 160 | TYR | 0 | -0.058 | -0.059 | 52.685 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 161 | TRP | 0 | 0.012 | 0.009 | 52.604 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 162 | ASP | -1 | -0.814 | -0.900 | 54.587 | -5.444 | -5.444 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 163 | THR | 0 | -0.046 | -0.062 | 53.058 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 164 | GLU | -1 | -0.886 | -0.919 | 56.056 | -5.559 | -5.559 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 165 | LYS | 1 | 0.839 | 0.909 | 59.645 | 5.145 | 5.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 166 | ARG | 1 | 0.851 | 0.944 | 56.353 | 5.556 | 5.556 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 167 | GLY | 0 | 0.050 | 0.019 | 58.447 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 168 | LEU | 0 | -0.028 | -0.005 | 57.465 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 169 | ASP | -1 | -0.803 | -0.900 | 57.133 | -5.401 | -5.401 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 170 | LEU | 0 | -0.026 | -0.020 | 58.628 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 171 | GLN | 0 | 0.014 | 0.005 | 61.041 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 172 | GLY | 0 | 0.007 | -0.007 | 57.865 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 173 | PHE | 0 | 0.003 | -0.001 | 55.246 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 174 | LEU | 0 | 0.009 | -0.006 | 57.569 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 175 | SER | 0 | -0.015 | 0.011 | 59.255 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 176 | ASP | -1 | -0.751 | -0.856 | 54.158 | -5.956 | -5.956 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 177 | LEU | 0 | -0.053 | -0.021 | 55.567 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 178 | GLU | -1 | -0.756 | -0.861 | 57.473 | -5.115 | -5.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 179 | ASN | 0 | -0.099 | -0.057 | 56.596 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 180 | ALA | 0 | -0.004 | 0.024 | 54.166 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 181 | PRO | 0 | -0.010 | -0.003 | 51.655 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 182 | GLU | -1 | -0.815 | -0.888 | 54.395 | -5.444 | -5.444 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 183 | PHE | 0 | -0.021 | -0.008 | 53.177 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 184 | SER | 0 | 0.003 | 0.002 | 50.658 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 185 | ILE | 0 | -0.034 | -0.014 | 46.532 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 186 | PHE | 0 | 0.023 | 0.006 | 49.567 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 187 | VAL | 0 | -0.010 | 0.006 | 45.692 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 188 | LEU | 0 | -0.010 | 0.013 | 49.151 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 189 | HIS | 0 | -0.004 | -0.010 | 47.810 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 190 | ALA | 0 | -0.015 | -0.014 | 52.083 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 191 | CYS | 0 | -0.057 | -0.039 | 54.224 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 192 | ALA | 0 | -0.046 | -0.030 | 53.514 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 193 | HIS | 0 | -0.039 | 0.021 | 49.977 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 194 | ASN | 0 | -0.012 | 0.018 | 44.735 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 195 | PRO | 0 | -0.031 | -0.034 | 46.763 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 196 | THR | 0 | 0.030 | -0.030 | 48.697 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 197 | GLY | 0 | 0.049 | 0.039 | 52.288 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 198 | THR | 0 | -0.011 | -0.007 | 54.440 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 199 | ASP | -1 | -0.770 | -0.860 | 55.977 | -5.767 | -5.767 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 200 | PRO | 0 | 0.015 | 0.012 | 57.404 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 201 | THR | 0 | 0.020 | -0.004 | 60.646 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 202 | PRO | 0 | -0.006 | -0.030 | 64.046 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 203 | GLU | -1 | -0.915 | -0.940 | 65.608 | -4.712 | -4.712 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 204 | GLN | 0 | 0.124 | 0.060 | 63.232 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 205 | TRP | 0 | 0.014 | -0.003 | 56.004 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 206 | LYS | 1 | 0.943 | 0.988 | 62.707 | 4.609 | 4.609 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 207 | GLN | 0 | -0.056 | -0.024 | 64.468 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 208 | ILE | 0 | 0.017 | 0.005 | 58.351 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 209 | ALA | 0 | 0.009 | 0.002 | 60.856 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 210 | SER | 0 | -0.019 | -0.006 | 62.160 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 211 | VAL | 0 | -0.005 | 0.000 | 60.313 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 212 | MET | 0 | -0.016 | -0.006 | 55.040 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 213 | LYS | 1 | 0.870 | 0.938 | 59.574 | 4.941 | 4.941 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 214 | ARG | 1 | 0.773 | 0.854 | 62.158 | 5.014 | 5.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 215 | ARG | 1 | 0.823 | 0.914 | 58.073 | 5.478 | 5.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 216 | PHE | 0 | -0.018 | -0.012 | 57.886 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 217 | LEU | 0 | -0.024 | 0.010 | 54.690 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 218 | PHE | 0 | 0.016 | 0.004 | 50.083 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 219 | PRO | 0 | -0.004 | 0.004 | 52.459 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 220 | PHE | 0 | 0.012 | -0.008 | 45.339 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 221 | PHE | 0 | 0.028 | 0.008 | 50.242 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 222 | ASP | -1 | -0.842 | -0.915 | 46.289 | -6.902 | -6.902 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 223 | SER | 0 | 0.046 | 0.005 | 49.335 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 224 | ALA | 0 | -0.083 | -0.046 | 47.160 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 225 | TYR | 0 | 0.014 | -0.016 | 47.032 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 226 | GLN | 0 | 0.006 | 0.002 | 52.008 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 227 | GLY | 0 | 0.024 | 0.011 | 55.220 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 228 | PHE | 0 | -0.039 | -0.037 | 52.202 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 229 | ALA | 0 | -0.010 | 0.003 | 56.191 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 230 | SER | 0 | -0.082 | -0.086 | 58.226 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 231 | GLY | 0 | 0.046 | 0.027 | 59.928 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 232 | ASN | 0 | -0.043 | -0.021 | 61.147 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 233 | LEU | 0 | 0.031 | 0.010 | 57.634 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 234 | GLU | -1 | -0.788 | -0.863 | 60.345 | -5.133 | -5.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 235 | LYS | 1 | 0.939 | 0.970 | 62.978 | 5.024 | 5.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 236 | ASP | -1 | -0.794 | -0.872 | 57.931 | -5.400 | -5.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 237 | ALA | 0 | 0.036 | 0.029 | 58.215 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 238 | TRP | 0 | -0.005 | 0.004 | 59.379 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 239 | ALA | 0 | 0.032 | 0.014 | 58.574 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 240 | ILE | 0 | 0.017 | 0.006 | 55.179 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 241 | ARG | 1 | 0.806 | 0.877 | 58.632 | 5.160 | 5.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 242 | TYR | 0 | -0.046 | -0.023 | 62.000 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 243 | PHE | 0 | 0.030 | 0.010 | 58.188 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 244 | VAL | 0 | -0.002 | -0.004 | 59.599 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 245 | SER | 0 | -0.077 | -0.042 | 62.001 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 246 | GLU | -1 | -0.851 | -0.913 | 63.813 | -4.722 | -4.722 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 247 | GLY | 0 | -0.029 | -0.009 | 63.643 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 248 | PHE | 0 | -0.060 | -0.036 | 58.332 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 249 | GLU | -1 | -0.856 | -0.899 | 56.434 | -5.501 | -5.501 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 250 | LEU | 0 | -0.018 | -0.010 | 54.120 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 251 | PHE | 0 | -0.049 | -0.011 | 47.064 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 252 | CYS | 0 | -0.012 | -0.003 | 51.117 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 253 | ALA | 0 | 0.010 | 0.013 | 46.212 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 254 | GLN | 0 | 0.029 | 0.010 | 48.178 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 255 | SER | 0 | -0.051 | -0.043 | 45.282 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 256 | PHE | 0 | 0.056 | 0.030 | 47.564 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 257 | SER | 0 | -0.083 | -0.035 | 44.221 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 258 | LYS | 1 | 0.907 | 0.971 | 45.297 | 6.803 | 6.803 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 259 | ASN | 0 | 0.023 | -0.003 | 49.078 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 260 | PHE | 0 | 0.072 | 0.034 | 50.363 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 261 | GLY | 0 | 0.024 | 0.019 | 48.725 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 262 | LEU | 0 | 0.000 | 0.014 | 46.236 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 263 | TYR | 0 | -0.003 | -0.017 | 42.559 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 264 | ASN | 0 | 0.008 | -0.003 | 39.720 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 265 | GLU | -1 | -0.864 | -0.930 | 40.005 | -7.471 | -7.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 266 | ARG | 1 | 0.771 | 0.887 | 38.211 | 7.807 | 7.807 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 267 | VAL | 0 | 0.083 | 0.056 | 41.715 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 268 | GLY | 0 | 0.010 | -0.004 | 45.227 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 269 | ASN | 0 | -0.027 | -0.017 | 46.189 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 270 | LEU | 0 | -0.031 | -0.007 | 45.664 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 271 | THR | 0 | 0.025 | 0.021 | 48.313 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 272 | VAL | 0 | -0.044 | -0.021 | 50.311 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 273 | VAL | 0 | 0.029 | 0.012 | 53.015 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 274 | ALA | 0 | 0.015 | 0.009 | 56.148 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 275 | LYS | 1 | 0.920 | 0.941 | 57.930 | 5.384 | 5.384 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 276 | GLU | -1 | -0.744 | -0.852 | 59.295 | -5.358 | -5.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 277 | PRO | 0 | 0.043 | 0.007 | 59.418 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 278 | ASP | -1 | -0.891 | -0.949 | 58.224 | -5.343 | -5.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 279 | SER | 0 | -0.034 | -0.049 | 55.936 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 280 | ILE | 0 | -0.043 | 0.005 | 54.146 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 281 | LEU | 0 | 0.000 | 0.002 | 53.045 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 282 | ARG | 1 | 0.845 | 0.934 | 52.215 | 5.534 | 5.534 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 283 | VAL | 0 | 0.031 | 0.026 | 49.357 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 284 | LEU | 0 | 0.030 | 0.005 | 48.372 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 285 | SER | 0 | -0.085 | -0.051 | 47.624 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 286 | GLN | 0 | 0.036 | 0.024 | 45.198 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 287 | MET | 0 | 0.023 | 0.016 | 43.700 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 288 | GLN | 0 | -0.007 | 0.001 | 43.050 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 289 | LYS | 1 | 0.842 | 0.913 | 41.100 | 7.117 | 7.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 290 | ILE | 0 | 0.025 | 0.022 | 39.038 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 291 | VAL | 0 | 0.029 | 0.019 | 38.155 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 292 | ARG | 1 | 0.925 | 0.971 | 37.774 | 7.396 | 7.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 293 | VAL | 0 | -0.021 | -0.014 | 34.196 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 294 | THR | 0 | -0.057 | -0.020 | 33.547 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 295 | TRP | 0 | -0.007 | -0.027 | 33.841 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 296 | SER | 0 | -0.009 | 0.022 | 35.806 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 297 | ASN | 0 | -0.033 | -0.034 | 37.750 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 298 | PRO | 0 | -0.020 | 0.015 | 39.631 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 299 | PRO | 0 | 0.078 | 0.031 | 39.766 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 300 | ALA | 0 | 0.046 | 0.000 | 41.706 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 301 | GLN | 0 | 0.044 | 0.032 | 44.049 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 302 | GLY | 0 | 0.066 | 0.008 | 45.056 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 303 | ALA | 0 | 0.009 | 0.005 | 46.607 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 304 | ARG | 1 | 0.905 | 0.945 | 47.330 | 6.645 | 6.645 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 305 | ILE | 0 | 0.017 | 0.014 | 48.375 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 306 | VAL | 0 | -0.018 | 0.004 | 50.290 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 307 | ALA | 0 | -0.007 | -0.004 | 52.417 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 308 | ARG | 1 | 0.904 | 0.966 | 54.346 | 5.815 | 5.815 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 309 | THR | 0 | -0.006 | -0.018 | 54.956 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 310 | LEU | 0 | -0.040 | -0.023 | 55.024 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 311 | SER | 0 | -0.062 | -0.045 | 58.228 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 312 | ASP | -1 | -0.805 | -0.900 | 60.492 | -4.922 | -4.922 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 313 | PRO | 0 | 0.034 | -0.005 | 62.421 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 314 | GLU | -1 | -0.866 | -0.914 | 64.459 | -4.871 | -4.871 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 315 | LEU | 0 | -0.056 | -0.030 | 58.784 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 316 | PHE | 0 | 0.052 | 0.023 | 59.904 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 317 | HIS | 0 | 0.008 | 0.014 | 61.578 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 318 | GLU | -1 | -0.847 | -0.918 | 60.876 | -5.199 | -5.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 319 | TRP | 0 | -0.026 | -0.034 | 54.668 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 320 | THR | 0 | -0.044 | -0.026 | 59.237 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 321 | GLY | 0 | 0.058 | 0.034 | 61.509 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 322 | ASN | 0 | -0.033 | -0.026 | 57.248 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 323 | VAL | 0 | 0.035 | 0.003 | 55.934 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 324 | LYS | 1 | 0.815 | 0.895 | 58.062 | 4.863 | 4.863 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 325 | THR | 0 | -0.009 | -0.014 | 59.264 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 326 | MET | 0 | -0.075 | -0.027 | 53.622 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 327 | ALA | 0 | 0.010 | 0.012 | 57.262 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 328 | ASP | -1 | -0.785 | -0.873 | 59.055 | -4.955 | -4.955 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 329 | ARG | 1 | 0.778 | 0.872 | 54.143 | 5.730 | 5.730 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 330 | ILE | 0 | -0.013 | -0.010 | 54.300 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 331 | LEU | 0 | 0.015 | 0.008 | 57.860 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 332 | SER | 0 | -0.004 | 0.016 | 61.365 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 333 | MET | 0 | 0.012 | -0.005 | 56.439 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 334 | ARG | 1 | 0.814 | 0.885 | 55.316 | 5.589 | 5.589 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 335 | SER | 0 | 0.005 | -0.003 | 59.513 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 336 | GLU | -1 | -0.886 | -0.928 | 60.654 | -4.952 | -4.952 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 337 | LEU | 0 | 0.013 | 0.008 | 55.208 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 338 | ARG | 1 | 0.825 | 0.902 | 59.323 | 4.931 | 4.931 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 339 | ALA | 0 | 0.029 | 0.015 | 61.631 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 340 | ARG | 1 | 0.814 | 0.876 | 60.092 | 5.203 | 5.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 341 | LEU | 0 | 0.002 | 0.013 | 57.011 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 342 | GLU | -1 | -0.819 | -0.890 | 61.158 | -4.870 | -4.870 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 343 | ALA | 0 | -0.036 | -0.014 | 64.768 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 344 | LEU | 0 | -0.039 | -0.033 | 59.545 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 345 | LYS | 1 | 0.886 | 0.954 | 63.438 | 4.637 | 4.637 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 346 | THR | 0 | -0.026 | -0.015 | 58.318 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 347 | PRO | 0 | 0.030 | 0.021 | 59.660 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 348 | GLY | 0 | 0.034 | 0.020 | 59.977 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 349 | THR | 0 | -0.009 | 0.001 | 61.539 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 350 | TRP | 0 | 0.035 | -0.014 | 55.642 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 351 | ASN | 0 | -0.030 | -0.023 | 61.168 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 352 | HIS | 0 | 0.020 | 0.011 | 56.089 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 353 | ILE | 0 | -0.025 | -0.015 | 55.904 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 354 | THR | 0 | -0.006 | -0.016 | 58.686 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 355 | ASP | -1 | -0.878 | -0.917 | 61.594 | -4.997 | -4.997 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 356 | GLN | 0 | -0.032 | 0.013 | 55.324 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 357 | ILE | 0 | -0.013 | -0.004 | 57.350 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 358 | GLY | 0 | 0.039 | 0.002 | 54.236 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 359 | MET | 0 | -0.075 | -0.034 | 49.576 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 360 | PHE | 0 | -0.022 | -0.010 | 46.554 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 361 | SER | 0 | 0.064 | 0.005 | 51.832 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 362 | PHE | 0 | -0.038 | -0.019 | 47.998 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 363 | THR | 0 | 0.014 | -0.029 | 50.789 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 364 | GLY | 0 | 0.015 | 0.016 | 51.872 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 365 | LEU | 0 | -0.011 | 0.011 | 49.890 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 366 | ASN | 0 | 0.045 | 0.029 | 48.610 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 367 | PRO | 0 | 0.046 | 0.001 | 43.258 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 368 | LYS | 1 | 0.908 | 0.941 | 44.276 | 6.346 | 6.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 369 | GLN | 0 | 0.003 | 0.013 | 45.843 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 370 | VAL | 0 | -0.027 | -0.014 | 43.138 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 371 | GLU | -1 | -0.921 | -0.963 | 40.533 | -7.707 | -7.707 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 372 | TYR | 0 | -0.018 | -0.031 | 43.225 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 373 | LEU | 0 | 0.012 | -0.008 | 46.038 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 374 | ILE | 0 | -0.005 | 0.009 | 39.852 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 375 | ASN | 0 | -0.045 | -0.022 | 39.476 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 376 | GLN | 0 | 0.000 | 0.004 | 42.230 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 377 | LYS | 1 | 0.792 | 0.908 | 45.659 | 6.291 | 6.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 378 | HIS | 1 | 0.872 | 0.945 | 41.611 | 7.428 | 7.428 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 379 | ILE | 0 | -0.002 | -0.002 | 44.680 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 380 | TYR | 0 | -0.019 | -0.039 | 38.813 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 381 | LEU | 0 | -0.006 | -0.008 | 43.239 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 382 | LEU | 0 | -0.001 | -0.007 | 40.806 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 383 | PRO | 0 | 0.024 | 0.003 | 39.631 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 384 | SER | 0 | -0.011 | -0.007 | 42.831 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 385 | GLY | 0 | 0.082 | 0.058 | 45.546 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 386 | ARG | 1 | 0.822 | 0.929 | 43.582 | 7.149 | 7.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 387 | ILE | 0 | 0.034 | 0.014 | 46.855 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 388 | ASN | 0 | -0.043 | -0.034 | 47.158 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 389 | MET | 0 | 0.042 | 0.070 | 49.507 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 390 | CYS | 0 | -0.051 | -0.022 | 50.542 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 391 | GLY | 0 | -0.003 | 0.012 | 49.447 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 392 | LEU | 0 | 0.019 | 0.029 | 50.365 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 393 | THR | 0 | -0.003 | -0.016 | 53.148 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 394 | THR | 0 | -0.022 | -0.043 | 55.908 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 395 | LYS | 1 | 0.821 | 0.913 | 55.670 | 5.535 | 5.535 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 396 | ASN | 0 | -0.020 | -0.010 | 51.364 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 397 | LEU | 0 | 0.023 | 0.015 | 54.730 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 398 | ASP | -1 | -0.808 | -0.895 | 56.897 | -5.280 | -5.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 399 | TYR | 0 | -0.009 | -0.001 | 48.832 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 400 | VAL | 0 | -0.007 | 0.005 | 51.488 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 401 | ALA | 0 | 0.020 | 0.008 | 53.596 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 402 | THR | 0 | -0.002 | -0.019 | 56.155 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 403 | SER | 0 | -0.009 | -0.011 | 50.936 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 404 | ILE | 0 | -0.001 | -0.006 | 52.163 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 405 | HIS | 0 | 0.005 | -0.001 | 53.736 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 406 | GLU | -1 | -0.834 | -0.897 | 52.856 | -5.992 | -5.992 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 407 | ALA | 0 | -0.037 | -0.019 | 50.643 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 408 | VAL | 0 | -0.027 | -0.028 | 52.257 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 409 | THR | 0 | -0.016 | -0.016 | 55.174 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 410 | LYS | 1 | 0.852 | 0.929 | 52.399 | 6.054 | 6.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 411 | ILE | 0 | -0.076 | -0.023 | 48.247 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 412 | GLN | -1 | -0.829 | -0.895 | 51.030 | -6.103 | -6.103 | 0.000 | 0.000 | 0.000 | 0.000 |