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: LGVM9
Calculation Name: 4EPP-A-Xray547
Preferred Name:
Target Type:
Ligand Name: adenosine-5-diphosphoribose
Ligand 3-letter code: APR
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 4EPP
Chain ID: A
UniProt ID: I6L8L8
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 | 439 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -8812552.120605 |
|---|---|
| FMO2-HF: Nuclear repulsion | 8630749.196176 |
| FMO2-HF: Total energy | -181802.924429 |
| FMO2-MP2: Total energy | -182329.724165 |
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:14:ASP)
Summations of interaction energy for
fragment #1(A:14:ASP)
| 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. |
| -69.45 | -64.834 | 17.197 | -10.644 | -11.17 | 0.103 |
Interaction energy analysis for fragmet #1(A:14:ASP)
| 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 | 16 | GLN | 0 | -0.003 | -0.017 | 3.464 | 12.693 | 14.957 | 0.065 | -0.851 | -1.479 | 0.000 |
| 94 | A | 107 | LYS | 1 | 0.882 | 0.960 | 2.618 | -38.577 | -34.603 | 1.492 | -2.404 | -3.063 | 0.032 |
| 95 | A | 108 | ASN | 0 | -0.044 | -0.017 | 3.462 | -4.690 | -4.326 | 0.013 | -0.205 | -0.172 | 0.001 |
| 96 | A | 109 | GLN | 0 | -0.056 | -0.036 | 1.715 | -23.431 | -25.728 | 15.570 | -7.104 | -6.169 | 0.068 |
| 97 | A | 110 | ILE | 0 | 0.049 | 0.036 | 3.757 | -6.448 | -6.137 | 0.057 | -0.080 | -0.287 | 0.002 |
| 4 | A | 17 | PHE | 0 | 0.071 | 0.054 | 6.065 | -2.232 | -2.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 18 | PRO | 0 | -0.011 | -0.006 | 9.206 | 0.982 | 0.982 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 19 | LEU | 0 | 0.007 | 0.007 | 12.055 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 20 | PRO | 0 | 0.049 | 0.014 | 14.614 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 21 | GLN | 0 | -0.019 | -0.013 | 17.088 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 22 | LYS | 1 | 0.840 | 0.917 | 10.674 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 23 | ASN | 0 | 0.021 | 0.025 | 15.713 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 24 | SER | 0 | 0.001 | -0.024 | 18.873 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 25 | GLU | -1 | -0.838 | -0.903 | 21.335 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 26 | LEU | 0 | 0.012 | 0.005 | 21.740 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 27 | TRP | 0 | 0.011 | 0.000 | 20.887 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 28 | ILE | 0 | 0.002 | 0.002 | 22.982 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 29 | ILE | 0 | 0.011 | 0.013 | 26.406 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 30 | GLN | 0 | -0.004 | -0.015 | 21.689 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 31 | LYS | 1 | 0.927 | 0.964 | 25.003 | -0.664 | -0.664 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 32 | LYS | 1 | 0.890 | 0.958 | 26.643 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 33 | THR | 0 | 0.060 | 0.019 | 29.233 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 34 | LEU | 0 | -0.004 | -0.007 | 24.565 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 35 | GLN | 0 | 0.003 | -0.008 | 29.130 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 36 | ASP | -1 | -0.861 | -0.910 | 31.351 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 37 | LEU | 0 | 0.034 | 0.023 | 31.168 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 38 | SER | 0 | -0.079 | -0.045 | 30.928 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 39 | SER | 0 | -0.052 | -0.053 | 33.038 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 40 | GLY | 0 | 0.027 | 0.015 | 36.149 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 41 | LYS | 1 | 0.777 | 0.890 | 34.582 | -0.396 | -0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 42 | GLN | 0 | -0.011 | -0.003 | 35.993 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 43 | LYS | 1 | 0.868 | 0.920 | 37.639 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 44 | LEU | 0 | -0.040 | -0.020 | 34.609 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 45 | ASP | -1 | -0.837 | -0.915 | 39.300 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 46 | SER | 0 | -0.011 | -0.009 | 41.188 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 47 | PHE | 0 | 0.029 | 0.021 | 34.707 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 48 | GLN | 0 | 0.025 | 0.008 | 37.508 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 49 | SER | 0 | -0.004 | -0.006 | 37.987 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 50 | LEU | 0 | 0.029 | 0.008 | 31.975 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 51 | GLU | -1 | -0.820 | -0.911 | 33.244 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 52 | SER | 0 | -0.015 | -0.017 | 33.170 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 53 | ILE | 0 | -0.029 | -0.007 | 30.247 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 54 | LEU | 0 | 0.003 | 0.003 | 28.107 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 55 | GLU | -1 | -0.737 | -0.805 | 28.421 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 56 | ILE | 0 | 0.019 | 0.014 | 29.252 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 57 | LEU | 0 | -0.024 | -0.014 | 25.754 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 58 | ARG | 1 | 0.912 | 0.959 | 24.523 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 59 | ASP | -1 | -0.940 | -0.956 | 25.017 | -0.363 | -0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 60 | SER | 0 | -0.096 | -0.063 | 27.086 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 61 | LYS | 1 | 0.911 | 0.933 | 29.863 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 62 | ASN | 0 | -0.011 | -0.009 | 32.976 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 63 | GLN | 0 | -0.003 | -0.013 | 33.308 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 64 | ASN | 0 | 0.040 | 0.014 | 35.337 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 65 | ASP | -1 | -0.823 | -0.915 | 36.462 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 66 | GLU | -1 | -0.885 | -0.922 | 36.355 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 67 | LYS | 1 | 0.739 | 0.855 | 29.857 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 68 | TYR | 0 | -0.004 | -0.026 | 29.361 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 69 | PHE | 0 | 0.028 | 0.033 | 33.473 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 70 | ASN | 0 | 0.003 | -0.011 | 32.805 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 71 | LEU | 0 | 0.005 | 0.001 | 31.035 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 72 | LYS | 1 | 0.888 | 0.939 | 33.750 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 73 | ALA | 0 | 0.028 | 0.009 | 37.354 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 74 | VAL | 0 | -0.035 | -0.002 | 34.406 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 75 | PHE | 0 | 0.010 | -0.002 | 37.043 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 76 | GLU | -1 | -0.899 | -0.947 | 38.464 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 77 | GLN | 0 | -0.050 | -0.022 | 39.143 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 78 | LEU | 0 | -0.056 | 0.002 | 37.144 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 79 | ASP | -1 | -0.807 | -0.893 | 41.522 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 80 | LYS | 1 | 0.903 | 0.933 | 43.988 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 81 | GLU | -1 | -0.910 | -0.937 | 44.605 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 82 | GLU | -1 | -0.758 | -0.861 | 38.010 | 0.423 | 0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 83 | GLN | 0 | -0.013 | -0.013 | 39.933 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 84 | THR | 0 | 0.016 | -0.002 | 40.550 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 85 | TYR | 0 | 0.021 | 0.008 | 35.308 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 86 | PHE | 0 | -0.019 | -0.013 | 32.896 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 87 | LEU | 0 | -0.011 | -0.008 | 35.861 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 88 | GLU | -1 | -0.830 | -0.908 | 37.432 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 89 | GLN | 0 | -0.025 | -0.012 | 37.015 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 90 | PHE | 0 | -0.002 | 0.001 | 29.687 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 91 | ILE | 0 | 0.038 | 0.026 | 31.118 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 92 | PRO | 0 | 0.022 | 0.021 | 30.952 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 93 | LYS | 1 | 0.940 | 0.972 | 31.252 | -0.510 | -0.510 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 94 | ILE | 0 | 0.044 | 0.018 | 27.016 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 95 | CYS | 0 | -0.063 | -0.035 | 26.379 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 96 | GLN | 0 | 0.001 | 0.012 | 26.738 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 97 | LEU | 0 | 0.002 | 0.007 | 24.468 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 98 | VAL | 0 | 0.009 | -0.002 | 21.455 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 99 | LEU | 0 | -0.078 | -0.036 | 22.209 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 100 | LYS | 1 | 0.831 | 0.919 | 23.635 | -1.283 | -1.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 101 | ILE | 0 | -0.019 | 0.005 | 17.140 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 102 | LYS | 1 | 0.913 | 0.946 | 18.234 | -1.632 | -1.632 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 103 | LYS | 1 | 0.937 | 0.986 | 10.615 | -5.479 | -5.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 104 | LYS | 1 | 0.986 | 0.984 | 13.318 | -1.211 | -1.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 105 | GLN | 0 | 0.021 | 0.021 | 7.793 | -2.038 | -2.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 106 | LEU | 0 | -0.009 | 0.007 | 8.579 | 0.583 | 0.583 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 111 | PRO | 0 | -0.049 | -0.010 | 5.955 | 2.450 | 2.450 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 112 | LYS | 1 | 0.940 | 0.956 | 6.289 | -5.831 | -5.831 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 113 | GLU | -1 | -0.793 | -0.896 | 10.214 | 0.560 | 0.560 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 114 | SER | 0 | -0.037 | -0.021 | 13.976 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 115 | LYS | 1 | 0.880 | 0.950 | 10.965 | -2.823 | -2.823 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 116 | ILE | 0 | 0.049 | 0.021 | 11.807 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 117 | TYR | 0 | -0.068 | -0.033 | 6.565 | 3.146 | 3.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 118 | GLU | -1 | -0.858 | -0.932 | 8.894 | 2.984 | 2.984 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 119 | ALA | 0 | -0.050 | -0.018 | 9.587 | 1.421 | 1.421 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 120 | ALA | 0 | 0.022 | 0.008 | 11.365 | -0.904 | -0.904 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 121 | PHE | 0 | -0.022 | -0.018 | 11.664 | 0.393 | 0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 122 | SER | 0 | 0.011 | -0.013 | 16.885 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 123 | ARG | 1 | 0.784 | 0.854 | 20.202 | -1.441 | -1.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 124 | GLU | -1 | -0.781 | -0.876 | 22.677 | 1.338 | 1.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 125 | GLU | -1 | -0.886 | -0.898 | 17.657 | 2.804 | 2.804 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 126 | ILE | 0 | -0.028 | -0.008 | 17.250 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 127 | SER | 0 | 0.012 | -0.004 | 19.602 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 128 | TYR | 0 | 0.042 | 0.021 | 19.564 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 129 | TYR | 0 | 0.033 | 0.012 | 15.373 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 130 | VAL | 0 | 0.056 | 0.025 | 18.630 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 131 | SER | 0 | 0.014 | -0.001 | 21.378 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 132 | CYS | 0 | -0.102 | -0.053 | 19.122 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 133 | MET | 0 | -0.075 | -0.029 | 17.336 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 134 | PHE | 0 | 0.057 | 0.020 | 21.606 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 135 | LEU | 0 | 0.013 | 0.008 | 24.409 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 136 | CYS | 0 | -0.090 | -0.016 | 23.025 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 137 | ILE | 0 | 0.006 | -0.003 | 20.288 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 138 | LEU | 0 | -0.044 | -0.015 | 15.837 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 139 | LYS | 1 | 0.892 | 0.937 | 17.154 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 140 | ASP | -1 | -0.789 | -0.861 | 11.522 | -2.397 | -2.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 141 | GLN | 0 | -0.030 | -0.035 | 14.850 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 142 | ASP | -1 | -0.874 | -0.928 | 13.588 | -2.210 | -2.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 143 | ARG | 1 | 0.829 | 0.898 | 6.441 | 6.457 | 6.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 144 | LYS | 1 | 0.910 | 0.966 | 14.010 | 1.768 | 1.768 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 145 | ILE | 0 | 0.016 | 0.022 | 13.625 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 146 | TYR | 0 | -0.019 | -0.013 | 16.281 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 147 | LYS | 1 | 0.943 | 0.966 | 13.105 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 148 | ASP | -1 | -0.733 | -0.828 | 17.174 | 0.424 | 0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 149 | PHE | 0 | 0.065 | 0.020 | 20.619 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 150 | ARG | 1 | 0.836 | 0.888 | 21.516 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 151 | LEU | 0 | -0.041 | -0.014 | 24.746 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 152 | ILE | 0 | -0.022 | -0.003 | 24.831 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 153 | TYR | 0 | 0.006 | -0.046 | 27.715 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 154 | LEU | 0 | -0.008 | 0.024 | 29.337 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 155 | LYS | 1 | 0.852 | 0.927 | 31.420 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 156 | ASP | -1 | -0.836 | -0.924 | 32.496 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 157 | LEU | 0 | 0.015 | 0.007 | 34.697 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 158 | VAL | 0 | -0.005 | 0.001 | 36.138 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 159 | GLN | 0 | 0.013 | 0.005 | 37.190 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 160 | GLN | 0 | 0.071 | 0.013 | 37.846 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 161 | ILE | 0 | -0.018 | 0.004 | 31.916 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 162 | ASN | 0 | 0.038 | 0.024 | 33.499 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 163 | ILE | 0 | 0.030 | 0.023 | 34.985 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 164 | ARG | 1 | 0.838 | 0.901 | 30.915 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 165 | ARG | 1 | 0.767 | 0.875 | 29.742 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 166 | GLN | 0 | -0.011 | -0.021 | 31.257 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 167 | GLU | -1 | -0.782 | -0.882 | 33.561 | 0.305 | 0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 168 | LYS | 1 | 0.808 | 0.903 | 25.903 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 169 | ILE | 0 | -0.024 | 0.001 | 29.292 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 170 | LYS | 1 | 0.817 | 0.891 | 30.563 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 171 | CYS | 0 | -0.049 | -0.011 | 29.600 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 172 | PHE | 0 | 0.011 | -0.017 | 24.692 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 173 | TYR | 0 | -0.045 | -0.044 | 28.015 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 174 | GLU | -1 | -0.805 | -0.898 | 30.844 | 0.589 | 0.589 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 175 | TYR | 0 | -0.004 | -0.010 | 23.636 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 176 | LEU | 0 | -0.006 | -0.009 | 24.842 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 177 | LYS | 1 | 0.810 | 0.911 | 28.608 | -0.471 | -0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 178 | GLN | 0 | -0.026 | -0.021 | 30.457 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 179 | ALA | 0 | -0.014 | -0.016 | 26.610 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 180 | LEU | 0 | -0.095 | -0.046 | 28.665 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 181 | ASP | -1 | -0.920 | -0.936 | 30.907 | 0.645 | 0.645 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 182 | PHE | 0 | -0.065 | -0.024 | 25.333 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 183 | SER | 0 | 0.012 | 0.009 | 31.033 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 184 | GLU | -1 | -0.806 | -0.907 | 29.667 | 1.254 | 1.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 185 | LYS | 1 | 0.968 | 0.982 | 29.324 | -0.929 | -0.929 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 186 | GLU | -1 | -0.766 | -0.840 | 28.512 | 1.109 | 1.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 187 | SER | 0 | -0.038 | -0.031 | 26.320 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 188 | LYS | 1 | 0.852 | 0.902 | 24.571 | -1.215 | -1.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 189 | GLU | -1 | -0.858 | -0.893 | 24.664 | 1.377 | 1.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 190 | VAL | 0 | -0.014 | -0.014 | 19.216 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 191 | VAL | 0 | -0.032 | -0.008 | 18.132 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 192 | ILE | 0 | -0.037 | -0.017 | 15.876 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 193 | PHE | 0 | -0.004 | 0.002 | 12.933 | -0.427 | -0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 194 | GLN | 0 | -0.026 | -0.041 | 12.907 | 0.475 | 0.475 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 195 | ARG | 1 | 0.772 | 0.886 | 9.048 | -2.632 | -2.632 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 196 | ILE | 0 | -0.005 | -0.013 | 11.633 | 0.798 | 0.798 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 197 | ASN | 0 | 0.047 | 0.028 | 12.418 | -0.544 | -0.544 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 198 | CYS | 0 | -0.053 | -0.023 | 14.281 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 199 | GLY | 0 | 0.020 | 0.011 | 17.094 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 200 | GLN | 0 | -0.033 | -0.036 | 18.734 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 201 | LEU | 0 | -0.007 | 0.003 | 20.077 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 202 | GLU | -1 | -0.806 | -0.855 | 22.860 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 203 | ASP | -1 | -0.804 | -0.899 | 26.670 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 204 | TYR | 0 | 0.077 | 0.013 | 28.758 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 205 | GLU | -1 | -0.862 | -0.929 | 31.909 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 206 | ASN | 0 | -0.019 | -0.013 | 28.829 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 207 | TRP | 0 | -0.001 | -0.013 | 27.132 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 208 | VAL | 0 | 0.030 | 0.018 | 32.280 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 209 | ASP | -1 | -0.901 | -0.917 | 34.942 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 210 | LYS | 1 | 0.885 | 0.935 | 29.494 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 211 | LEU | 0 | -0.018 | -0.016 | 33.454 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 212 | LYS | 1 | 0.837 | 0.910 | 36.189 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 213 | ALA | 0 | -0.015 | 0.002 | 36.635 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 214 | ILE | 0 | -0.077 | -0.025 | 34.120 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 215 | LYS | 1 | 0.968 | 0.993 | 37.878 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 216 | LEU | 0 | 0.023 | 0.019 | 37.867 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 217 | LYS | 1 | 0.822 | 0.906 | 35.952 | -0.430 | -0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 218 | ASN | 0 | -0.015 | -0.013 | 39.280 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 219 | VAL | 0 | 0.049 | 0.036 | 38.113 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 220 | GLN | 0 | -0.073 | -0.038 | 39.036 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 221 | LEU | 0 | 0.034 | 0.016 | 39.344 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 222 | THR | 0 | -0.044 | -0.024 | 38.699 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 223 | ASP | -1 | -0.735 | -0.839 | 40.232 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 224 | ASP | -1 | -0.886 | -0.940 | 41.867 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 225 | LYS | 1 | 0.878 | 0.959 | 38.833 | -0.428 | -0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 226 | LEU | 0 | 0.021 | 0.006 | 34.148 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 227 | ILE | 0 | 0.014 | 0.010 | 29.168 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 228 | GLU | -1 | -0.834 | -0.915 | 30.452 | 0.621 | 0.621 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 229 | ASP | -1 | -0.887 | -0.928 | 31.897 | 0.518 | 0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 230 | PHE | 0 | -0.029 | -0.016 | 34.000 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 231 | PRO | 0 | -0.015 | 0.010 | 31.931 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 232 | GLY | 0 | -0.012 | -0.006 | 31.275 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 233 | THR | 0 | -0.063 | -0.039 | 30.978 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 234 | LEU | 0 | 0.000 | -0.002 | 23.834 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 235 | GLN | 0 | 0.010 | 0.014 | 27.093 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 236 | VAL | 0 | -0.008 | -0.002 | 25.338 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 237 | ASP | -1 | -0.844 | -0.938 | 21.626 | 0.830 | 0.830 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 238 | PHE | 0 | -0.053 | -0.047 | 23.576 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 239 | ALA | 0 | 0.015 | 0.013 | 19.702 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 240 | ASN | 0 | 0.012 | 0.005 | 19.190 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 241 | CYS | 0 | 0.000 | -0.001 | 16.111 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 242 | ASP | -1 | -0.825 | -0.879 | 14.334 | -0.869 | -0.869 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 243 | ILE | 0 | -0.019 | -0.021 | 13.872 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 244 | GLY | 0 | 0.024 | -0.006 | 16.541 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 245 | GLY | 0 | 0.031 | 0.024 | 19.179 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 246 | GLY | 0 | -0.046 | -0.027 | 20.686 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 247 | ILE | 0 | -0.011 | -0.012 | 20.360 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 248 | LEU | 0 | -0.012 | 0.001 | 18.444 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 249 | GLY | 0 | 0.025 | 0.004 | 22.741 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 250 | ASN | 0 | 0.044 | 0.037 | 25.580 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 251 | GLY | 0 | -0.004 | 0.031 | 26.384 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 252 | LEU | 0 | -0.016 | -0.023 | 27.359 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 253 | VAL | 0 | 0.013 | 0.011 | 27.374 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 254 | GLN | 0 | 0.039 | 0.013 | 27.212 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 255 | GLU | -1 | -0.701 | -0.825 | 20.328 | 0.637 | 0.637 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 256 | GLU | -1 | -0.824 | -0.921 | 24.080 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 257 | ILE | 0 | 0.003 | 0.009 | 25.580 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 258 | ARG | 1 | 0.902 | 0.926 | 25.322 | -0.852 | -0.852 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 259 | PHE | 0 | 0.045 | 0.003 | 18.387 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 260 | CYS | 0 | -0.082 | -0.045 | 24.187 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 261 | VAL | 0 | 0.022 | 0.008 | 27.318 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 262 | CYS | 0 | -0.041 | 0.018 | 25.022 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 263 | PRO | 0 | 0.036 | 0.017 | 23.674 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 264 | GLU | -1 | -0.768 | -0.856 | 21.331 | 1.533 | 1.533 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 265 | MET | 0 | 0.004 | 0.005 | 19.207 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 266 | LEU | 0 | 0.008 | 0.019 | 17.764 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 267 | VAL | 0 | -0.022 | -0.006 | 13.855 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 268 | SER | 0 | 0.023 | 0.003 | 13.213 | 0.426 | 0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 269 | LEU | 0 | -0.001 | -0.003 | 12.279 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 270 | LEU | 0 | -0.062 | -0.030 | 11.506 | -0.354 | -0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 271 | VAL | 0 | -0.050 | -0.015 | 7.915 | 0.868 | 0.868 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 272 | PHE | 0 | -0.032 | -0.040 | 7.553 | 1.994 | 1.994 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 273 | ASP | -1 | -0.878 | -0.938 | 7.793 | -3.870 | -3.870 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 274 | GLN | 0 | -0.029 | 0.004 | 7.254 | -1.717 | -1.717 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 275 | SER | 0 | 0.070 | 0.020 | 9.091 | 0.920 | 0.920 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 276 | MET | 0 | -0.110 | -0.052 | 11.465 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 277 | GLU | -1 | -0.849 | -0.931 | 11.747 | -2.051 | -2.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 278 | ALA | 0 | -0.012 | -0.004 | 14.324 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 279 | ASN | 0 | -0.027 | -0.026 | 15.672 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 280 | GLU | -1 | -0.809 | -0.900 | 10.609 | 1.666 | 1.666 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 281 | VAL | 0 | 0.007 | 0.007 | 15.418 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 282 | ILE | 0 | 0.022 | 0.004 | 13.155 | 0.492 | 0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 283 | ILE | 0 | -0.018 | 0.006 | 16.323 | -0.337 | -0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 284 | MET | 0 | -0.003 | 0.003 | 16.691 | 0.442 | 0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 285 | LYS | 1 | 0.890 | 0.940 | 18.813 | -2.685 | -2.685 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 286 | GLY | 0 | 0.055 | 0.035 | 20.570 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 287 | ILE | 0 | -0.006 | 0.010 | 19.965 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 288 | LYS | 1 | 0.786 | 0.884 | 23.937 | -1.252 | -1.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 289 | GLN | 0 | -0.028 | -0.041 | 26.795 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 290 | TYR | 0 | -0.053 | -0.073 | 26.192 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 291 | SER | 0 | -0.001 | 0.008 | 30.779 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 292 | ASP | -1 | -0.841 | -0.929 | 32.626 | 0.520 | 0.520 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 293 | TYR | 0 | -0.093 | -0.068 | 32.951 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 294 | GLN | 0 | 0.015 | 0.017 | 36.076 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 295 | GLY | 0 | 0.039 | 0.027 | 37.709 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 296 | TYR | 0 | 0.079 | 0.014 | 31.883 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 297 | SER | 0 | 0.053 | 0.030 | 33.286 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 298 | ASN | 0 | 0.030 | 0.008 | 34.324 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 299 | SER | 0 | -0.038 | -0.013 | 37.014 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 300 | PHE | 0 | -0.016 | 0.014 | 31.820 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 301 | ARG | 1 | 0.869 | 0.916 | 36.119 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 302 | PHE | 0 | 0.040 | 0.003 | 33.600 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 303 | VAL | 0 | -0.015 | 0.000 | 35.770 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 304 | LYS | 1 | 0.866 | 0.944 | 36.397 | -0.497 | -0.497 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 305 | MET | 0 | -0.043 | 0.001 | 33.194 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 306 | GLY | 0 | 0.056 | 0.033 | 37.653 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 307 | ASN | 0 | 0.004 | -0.020 | 39.860 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 308 | SER | 0 | 0.016 | -0.004 | 41.674 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 309 | LYS | 1 | 0.980 | 0.984 | 40.940 | -0.512 | -0.512 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 310 | ILE | 0 | 0.017 | 0.010 | 38.131 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 311 | GLN | 0 | 0.062 | 0.040 | 37.066 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 312 | LYS | 1 | 0.949 | 0.989 | 36.135 | -0.478 | -0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 313 | GLN | 0 | -0.015 | -0.012 | 35.696 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 314 | LYS | 1 | 0.903 | 0.951 | 32.761 | -0.526 | -0.526 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 315 | ARG | 1 | 0.824 | 0.877 | 30.818 | -0.844 | -0.844 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 316 | ASN | 0 | -0.064 | -0.036 | 31.426 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 317 | ASN | 0 | -0.002 | -0.009 | 31.328 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 318 | PRO | 0 | -0.002 | 0.020 | 26.184 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 319 | GLN | 0 | -0.033 | -0.029 | 26.554 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 320 | THR | 0 | -0.015 | -0.015 | 22.476 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 321 | ILE | 0 | -0.022 | -0.010 | 22.087 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 322 | LEU | 0 | -0.032 | 0.003 | 20.660 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 323 | ALA | 0 | 0.011 | 0.016 | 18.569 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 324 | ILE | 0 | -0.002 | -0.015 | 19.330 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 325 | ASP | -1 | -0.734 | -0.818 | 18.507 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 326 | ALA | 0 | 0.001 | 0.007 | 21.139 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 327 | LEU | 0 | -0.034 | -0.029 | 23.334 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 328 | CYS | 0 | -0.050 | -0.017 | 24.574 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 329 | PHE | 0 | -0.018 | -0.007 | 26.190 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 330 | ASN | 0 | 0.007 | 0.002 | 29.492 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 331 | SER | 0 | -0.007 | -0.035 | 31.942 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 332 | SER | 0 | -0.048 | -0.019 | 34.571 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 333 | ASP | -1 | -0.806 | -0.875 | 30.327 | -0.421 | -0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 334 | ASN | 0 | 0.064 | 0.018 | 33.342 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 335 | GLN | 0 | -0.011 | -0.009 | 32.097 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 336 | PHE | 0 | 0.052 | 0.017 | 32.850 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 337 | SER | 0 | -0.021 | -0.005 | 32.106 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 338 | GLU | -1 | -0.864 | -0.940 | 32.300 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 339 | VAL | 0 | 0.006 | 0.023 | 26.951 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 340 | ASN | 0 | -0.003 | -0.011 | 27.777 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 341 | VAL | 0 | 0.022 | 0.011 | 28.409 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 342 | SER | 0 | -0.014 | -0.028 | 28.355 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 343 | ARG | 1 | 0.792 | 0.887 | 20.063 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 344 | GLU | -1 | -0.732 | -0.858 | 24.468 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 345 | LEU | 0 | 0.002 | 0.017 | 26.561 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 346 | ASN | 0 | -0.068 | -0.053 | 23.078 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 347 | LYS | 1 | 0.802 | 0.879 | 17.600 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 348 | SER | 0 | -0.006 | -0.019 | 22.739 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 349 | TYR | 0 | -0.025 | -0.014 | 25.456 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 350 | MET | 0 | -0.082 | -0.034 | 20.586 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 351 | GLY | 0 | 0.087 | 0.041 | 21.317 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 352 | PHE | 0 | -0.005 | -0.034 | 22.508 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 353 | LYS | 1 | 0.894 | 0.961 | 21.816 | -0.921 | -0.921 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 354 | GLN | 0 | -0.025 | -0.003 | 19.406 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 355 | GLU | -1 | -0.792 | -0.905 | 21.509 | 1.795 | 1.795 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 356 | ASP | -1 | -0.900 | -0.934 | 24.104 | 1.063 | 1.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 357 | GLN | 0 | 0.016 | -0.012 | 25.015 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 358 | LEU | 0 | -0.033 | -0.007 | 25.933 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 359 | LYS | 1 | 0.836 | 0.903 | 29.457 | -0.806 | -0.806 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 360 | THR | 0 | -0.018 | -0.008 | 31.871 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 361 | ILE | 0 | 0.009 | 0.023 | 28.179 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 362 | SER | 0 | -0.041 | -0.009 | 30.200 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 363 | THR | 0 | 0.069 | 0.000 | 29.992 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 364 | GLY | 0 | 0.072 | 0.026 | 31.449 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 365 | LYS | 1 | 0.825 | 0.922 | 32.728 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 366 | TRP | 0 | -0.019 | -0.014 | 23.911 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 367 | GLY | 0 | 0.073 | 0.019 | 27.992 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 368 | CYS | 0 | -0.118 | -0.031 | 28.686 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 369 | GLY | 0 | 0.046 | 0.012 | 31.222 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 370 | ALA | 0 | -0.060 | -0.033 | 28.506 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 371 | PHE | 0 | -0.007 | -0.002 | 22.749 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 372 | LEU | 0 | 0.004 | 0.007 | 28.824 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 373 | GLY | 0 | 0.001 | 0.023 | 31.352 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 374 | VAL | 0 | 0.053 | 0.015 | 32.339 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 375 | PHE | 0 | 0.037 | -0.010 | 34.629 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 376 | ASP | -1 | -0.780 | -0.880 | 36.282 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 377 | LEU | 0 | 0.011 | 0.009 | 33.857 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 378 | LYS | 1 | 0.889 | 0.933 | 28.042 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 379 | PHE | 0 | 0.006 | 0.018 | 32.754 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 380 | ALA | 0 | 0.037 | 0.021 | 35.037 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 381 | ILE | 0 | 0.009 | 0.001 | 29.674 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 382 | GLN | 0 | 0.027 | 0.010 | 29.674 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 383 | TRP | 0 | 0.010 | -0.002 | 31.771 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 384 | ILE | 0 | 0.026 | 0.028 | 32.682 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 385 | ALA | 0 | 0.045 | 0.031 | 28.718 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 386 | SER | 0 | -0.021 | -0.017 | 30.374 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 387 | SER | 0 | -0.023 | -0.026 | 31.986 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 388 | ARG | 1 | 0.816 | 0.889 | 28.484 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 389 | SER | 0 | -0.046 | -0.032 | 28.610 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 390 | ASN | 0 | -0.064 | -0.029 | 30.170 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 391 | LYS | 1 | 0.785 | 0.912 | 26.759 | -0.986 | -0.986 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 392 | LYS | 1 | 0.924 | 0.966 | 33.236 | -0.600 | -0.600 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 393 | MET | 0 | -0.019 | 0.008 | 33.256 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 394 | ILE | 0 | 0.004 | 0.008 | 34.675 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 395 | ILE | 0 | -0.024 | -0.014 | 34.481 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 396 | CYS | 0 | -0.014 | -0.010 | 34.710 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 397 | THR | 0 | -0.027 | -0.058 | 36.377 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 398 | PHE | 0 | -0.086 | -0.038 | 35.846 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 399 | GLN | 0 | -0.004 | -0.002 | 39.115 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 400 | ASP | -1 | -0.795 | -0.872 | 41.482 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 401 | GLU | -1 | -0.762 | -0.864 | 43.419 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 402 | GLN | 0 | 0.008 | 0.011 | 45.953 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 403 | THR | 0 | 0.040 | -0.006 | 40.493 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 404 | THR | 0 | -0.061 | -0.041 | 43.515 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 405 | LYS | 1 | 0.800 | 0.883 | 44.429 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 406 | GLN | 0 | -0.001 | 0.013 | 44.897 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 407 | ILE | 0 | 0.027 | 0.000 | 39.092 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 408 | GLN | 0 | -0.052 | -0.028 | 43.237 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 409 | GLN | 0 | 0.030 | 0.013 | 45.795 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 410 | VAL | 0 | 0.026 | 0.026 | 42.304 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 411 | PHE | 0 | 0.003 | -0.012 | 42.080 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 412 | ASP | -1 | -0.844 | -0.915 | 44.059 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 413 | LEU | 0 | 0.014 | 0.028 | 47.567 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 414 | TYR | 0 | -0.054 | -0.043 | 43.454 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 415 | LYS | 1 | 0.835 | 0.921 | 43.213 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 416 | GLN | 0 | -0.072 | -0.053 | 42.680 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 417 | LYS | 1 | 0.874 | 0.951 | 44.356 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 418 | ASN | 0 | -0.024 | -0.025 | 41.433 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 419 | ALA | 0 | 0.067 | 0.017 | 37.043 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 420 | SER | 0 | -0.018 | -0.014 | 38.294 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 421 | ILE | 0 | -0.026 | -0.016 | 39.241 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 422 | PHE | 0 | 0.003 | 0.011 | 38.203 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 423 | LEU | 0 | 0.007 | 0.002 | 34.594 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 424 | LYS | 1 | 0.952 | 0.977 | 38.333 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 425 | LEU | 0 | 0.056 | 0.040 | 40.933 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 426 | VAL | 0 | -0.010 | -0.008 | 37.285 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 427 | MET | 0 | -0.042 | -0.025 | 35.249 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 428 | ASP | -1 | -0.898 | -0.948 | 39.493 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 429 | TYR | 0 | -0.060 | -0.042 | 41.340 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 430 | PRO | 0 | -0.005 | 0.003 | 39.802 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 431 | ASN | 0 | 0.007 | 0.004 | 42.864 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 432 | SER | 0 | -0.048 | -0.024 | 45.506 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 433 | LYS | 1 | 0.926 | 0.952 | 47.983 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 434 | TYR | 0 | -0.054 | -0.048 | 48.779 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 435 | MET | 0 | -0.054 | -0.001 | 44.101 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 436 | GLU | -1 | -0.904 | -0.962 | 46.842 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 437 | ASP | -1 | -0.964 | -0.971 | 49.132 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 438 | TYR | 0 | -0.027 | -0.010 | 48.755 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 439 | THR | 0 | 0.001 | 0.009 | 43.636 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 440 | LEU | 0 | 0.003 | 0.008 | 39.196 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 441 | LEU | 0 | -0.044 | -0.049 | 40.739 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 442 | GLU | -1 | -0.834 | -0.911 | 44.080 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 443 | TYR | 0 | 0.003 | -0.007 | 44.152 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 444 | LEU | 0 | -0.045 | -0.015 | 41.647 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 445 | ILE | 0 | -0.034 | -0.016 | 46.367 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 446 | GLU | -1 | -0.839 | -0.901 | 49.137 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 447 | LEU | 0 | 0.034 | 0.019 | 47.560 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 448 | GLY | 0 | -0.065 | -0.043 | 49.799 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 449 | LYS | 1 | 0.804 | 0.883 | 50.501 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 450 | GLU | -1 | -0.868 | -0.928 | 53.902 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 451 | LYS | 1 | 0.797 | 0.908 | 49.959 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 452 | ALA | -1 | -0.936 | -0.947 | 54.281 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |