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: 1YG5Z
Calculation Name: 7MCI-B-Xray547
Preferred Name:
Target Type:
Ligand Name: iron-sulfur-molybdenum cluster with interstitial carbon | fe(8)-s(7) cluster | 3-hydroxy-3-carboxy-adipic acid | glycerol | calcium ion | molybdenum atom | hydrosulfuric acid
Ligand 3-letter code: ICS | CLF | HCA | GOL | CA | MO | H2S
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 7MCI
Chain ID: B
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 | 522 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -10655103.07902 |
|---|---|
| FMO2-HF: Nuclear repulsion | 10444215.519774 |
| FMO2-HF: Total energy | -210887.559246 |
| FMO2-MP2: Total energy | -211493.525547 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)
Summations of interaction energy for
fragment #1(A:2:SER)
| 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. |
| -92.448 | -85.395 | 1.554 | -4.355 | -4.25 | -0.043 |
Interaction energy analysis for fragmet #1(A:2:SER)
| frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3 | A | 4 | GLN | 0 | 0.055 | 0.042 | 3.727 | -0.711 | 0.898 | -0.008 | -0.810 | -0.791 | -0.003 |
| 8 | A | 9 | LYS | 1 | 0.773 | 0.876 | 4.694 | 55.356 | 55.439 | -0.001 | -0.005 | -0.077 | 0.000 |
| 13 | A | 14 | LEU | 0 | -0.010 | -0.002 | 3.574 | -1.829 | -1.654 | 0.002 | -0.051 | -0.125 | 0.000 |
| 16 | A | 17 | ASP | -1 | -0.756 | -0.852 | 3.529 | -62.650 | -61.968 | 0.002 | -0.428 | -0.255 | -0.003 |
| 18 | A | 19 | ASP | -1 | -0.853 | -0.924 | 2.354 | -95.031 | -91.206 | 1.474 | -2.777 | -2.522 | -0.034 |
| 19 | A | 20 | TYR | 0 | 0.025 | -0.007 | 2.804 | 7.581 | 8.260 | 0.085 | -0.284 | -0.480 | -0.003 |
| 4 | A | 5 | VAL | 0 | 0.025 | 0.007 | 6.322 | 0.863 | 0.863 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 6 | ASP | -1 | -0.870 | -0.935 | 9.473 | -20.988 | -20.988 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 7 | LYS | 1 | 0.840 | 0.909 | 8.926 | 31.568 | 31.568 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 8 | ILE | 0 | -0.004 | 0.015 | 8.251 | -3.930 | -3.930 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 10 | ALA | 0 | 0.077 | 0.041 | 8.406 | -2.358 | -2.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 11 | SER | 0 | 0.023 | 0.000 | 9.559 | -1.822 | -1.822 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 12 | TYR | 0 | 0.013 | 0.037 | 10.200 | -1.736 | -1.736 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 13 | PRO | 0 | 0.031 | -0.008 | 9.851 | 0.737 | 0.737 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 15 | PHE | 0 | -0.018 | -0.022 | 5.942 | -4.233 | -4.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 16 | LEU | 0 | -0.066 | -0.038 | 8.244 | 3.366 | 3.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 18 | GLN | 0 | -0.019 | -0.036 | 6.056 | 1.339 | 1.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 21 | LYS | 1 | 0.893 | 0.966 | 7.196 | 30.889 | 30.889 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 22 | ASP | -1 | -0.842 | -0.909 | 9.690 | -23.856 | -23.856 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 23 | MET | 0 | -0.059 | -0.023 | 9.014 | 1.878 | 1.878 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 24 | LEU | 0 | -0.020 | -0.018 | 10.888 | 2.454 | 2.454 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 25 | ALA | 0 | -0.005 | 0.004 | 13.060 | 1.768 | 1.768 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 26 | LYS | 1 | 0.973 | 0.977 | 12.009 | 24.842 | 24.842 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 27 | LYS | 1 | 0.866 | 0.933 | 14.724 | 18.569 | 18.569 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 28 | ARG | 1 | 0.818 | 0.861 | 16.563 | 17.526 | 17.526 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 29 | ASP | -1 | -0.813 | -0.881 | 19.007 | -15.075 | -15.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 30 | GLY | 0 | -0.028 | 0.005 | 19.630 | 0.665 | 0.665 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 31 | PHE | 0 | -0.050 | -0.038 | 18.127 | 0.421 | 0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 32 | GLU | -1 | -0.929 | -0.955 | 18.585 | -16.315 | -16.315 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 33 | GLU | -1 | -0.951 | -0.965 | 22.705 | -10.742 | -10.742 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 34 | LYS | 1 | 0.917 | 0.975 | 20.769 | 15.127 | 15.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 35 | TYR | 0 | 0.016 | 0.006 | 25.496 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 36 | PRO | 0 | 0.035 | 0.005 | 26.562 | -0.443 | -0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 37 | GLN | 0 | -0.028 | -0.025 | 24.032 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 38 | ASP | -1 | -0.834 | -0.913 | 26.671 | -10.618 | -10.618 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 39 | LYS | 1 | 0.794 | 0.885 | 30.170 | 9.304 | 9.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 40 | ILE | 0 | -0.038 | -0.019 | 25.493 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 41 | ASP | -1 | -0.821 | -0.905 | 27.670 | -11.507 | -11.507 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 42 | GLU | -1 | -0.863 | -0.909 | 30.295 | -8.599 | -8.599 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 43 | VAL | 0 | 0.003 | -0.004 | 32.497 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 44 | PHE | 0 | 0.006 | 0.009 | 30.074 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 45 | GLN | 0 | 0.055 | 0.040 | 32.229 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 46 | TRP | 0 | -0.013 | -0.014 | 34.833 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 47 | THR | 0 | -0.078 | -0.047 | 34.091 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 48 | THR | 0 | -0.059 | -0.032 | 34.669 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 49 | THR | 0 | -0.050 | -0.030 | 37.510 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 50 | LYS | 1 | 1.003 | 0.974 | 41.064 | 6.884 | 6.884 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 51 | GLU | -1 | -0.870 | -0.910 | 43.586 | -7.299 | -7.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 52 | TYR | 0 | 0.045 | 0.034 | 36.791 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 53 | GLN | 0 | 0.041 | 0.024 | 41.949 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 54 | GLU | -1 | -0.925 | -0.966 | 43.393 | -6.638 | -6.638 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 55 | LEU | 0 | -0.002 | 0.002 | 43.327 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 56 | ASN | 0 | -0.061 | -0.027 | 39.855 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 57 | PHE | 0 | -0.016 | -0.042 | 42.910 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 58 | GLN | 0 | -0.025 | 0.002 | 46.099 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 59 | ARG | 1 | 0.675 | 0.804 | 40.475 | 7.857 | 7.857 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 60 | GLU | -1 | -0.930 | -0.953 | 45.626 | -6.250 | -6.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 61 | ALA | 0 | -0.014 | -0.016 | 45.854 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 62 | LEU | 0 | -0.016 | 0.005 | 38.289 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 63 | THR | 0 | -0.024 | -0.010 | 39.205 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 64 | VAL | 0 | 0.011 | -0.013 | 34.625 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 65 | ASN | 0 | -0.008 | 0.001 | 32.049 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 66 | PRO | 0 | 0.041 | 0.014 | 35.366 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 67 | ALA | 0 | -0.006 | 0.003 | 37.377 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 68 | LYS | 1 | 0.889 | 0.955 | 39.658 | 7.363 | 7.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 69 | ALA | 0 | 0.031 | 0.025 | 39.368 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 70 | CYS | 0 | -0.029 | -0.019 | 40.979 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 71 | GLN | 0 | 0.033 | 0.011 | 43.635 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 72 | PRO | 0 | 0.042 | 0.018 | 43.883 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 73 | LEU | 0 | -0.014 | 0.011 | 39.127 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 74 | GLY | 0 | 0.034 | -0.003 | 42.900 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 75 | ALA | 0 | 0.002 | 0.003 | 45.869 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 76 | VAL | 0 | -0.002 | -0.013 | 41.939 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 77 | LEU | 0 | -0.015 | -0.002 | 42.802 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 78 | CYS | 0 | -0.049 | 0.003 | 45.088 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 79 | ALA | 0 | 0.043 | 0.009 | 47.741 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 80 | LEU | 0 | -0.017 | -0.018 | 42.428 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 81 | GLY | 0 | -0.005 | 0.019 | 46.928 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 82 | PHE | 0 | -0.022 | -0.020 | 49.617 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 83 | GLU | -1 | -0.869 | -0.934 | 51.099 | -5.890 | -5.890 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 84 | LYS | 1 | 0.837 | 0.922 | 50.486 | 6.244 | 6.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 85 | THR | 0 | 0.009 | 0.016 | 50.230 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 86 | MET | 0 | -0.038 | -0.010 | 44.669 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 87 | PRO | 0 | 0.001 | -0.004 | 44.800 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 88 | TYR | 0 | 0.003 | -0.026 | 46.058 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 89 | VAL | 0 | -0.040 | -0.022 | 43.907 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 90 | HIS | 1 | 0.764 | 0.843 | 46.118 | 6.195 | 6.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 91 | GLY | 0 | 0.041 | -0.003 | 47.042 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 92 | SER | 0 | 0.017 | -0.002 | 42.286 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 93 | GLN | 0 | 0.090 | 0.046 | 38.970 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 94 | GLY | 0 | 0.009 | 0.004 | 37.059 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 95 | CYS | 0 | -0.050 | -0.021 | 37.087 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 96 | VAL | 0 | 0.061 | 0.032 | 38.828 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 97 | ALA | 0 | 0.006 | 0.009 | 34.277 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 98 | TYR | 0 | -0.011 | 0.003 | 31.646 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 99 | PHE | 0 | 0.031 | -0.010 | 35.346 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 100 | ARG | 1 | 0.900 | 0.959 | 36.368 | 8.446 | 8.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 101 | SER | 0 | 0.015 | 0.003 | 31.431 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 102 | TYR | 0 | -0.063 | -0.028 | 32.549 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 103 | PHE | 0 | 0.037 | 0.012 | 34.498 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 104 | ASN | 0 | -0.050 | -0.027 | 32.315 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 105 | ARG | 1 | 0.898 | 0.949 | 27.948 | 10.843 | 10.843 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 106 | HIS | 0 | -0.018 | 0.000 | 31.337 | -0.447 | -0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 107 | PHE | 0 | 0.050 | 0.010 | 34.130 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 108 | ARG | 1 | 0.801 | 0.903 | 27.567 | 10.905 | 10.905 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 109 | GLU | -1 | -0.754 | -0.835 | 33.174 | -8.670 | -8.670 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 110 | PRO | 0 | -0.011 | -0.015 | 35.379 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 111 | VAL | 0 | 0.033 | 0.019 | 36.941 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 112 | SER | 0 | -0.015 | 0.003 | 38.773 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 113 | CYS | 0 | 0.012 | 0.001 | 41.248 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 114 | VAL | 0 | -0.017 | -0.003 | 41.692 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 115 | SER | 0 | -0.025 | -0.019 | 42.858 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 116 | ASP | -1 | -0.706 | -0.815 | 44.665 | -6.522 | -6.522 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 117 | SER | 0 | -0.044 | -0.033 | 42.425 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 118 | MET | 0 | -0.036 | 0.029 | 44.756 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 119 | THR | 0 | -0.047 | -0.052 | 43.707 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 120 | GLU | -1 | -0.938 | -0.978 | 45.156 | -6.865 | -6.865 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 121 | ASP | -1 | -0.816 | -0.876 | 47.289 | -6.424 | -6.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 122 | ALA | 0 | 0.046 | 0.018 | 49.658 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 123 | ALA | 0 | -0.066 | -0.036 | 49.431 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 124 | VAL | 0 | -0.054 | -0.019 | 51.485 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 125 | PHE | 0 | -0.044 | -0.032 | 53.982 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 126 | GLY | 0 | 0.019 | 0.032 | 54.581 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 127 | GLY | 0 | -0.010 | -0.034 | 52.411 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 128 | GLN | 0 | -0.017 | -0.014 | 53.160 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 129 | GLN | 0 | -0.024 | -0.029 | 53.832 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 130 | ASN | 0 | 0.013 | -0.008 | 48.352 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 131 | MET | 0 | -0.014 | 0.006 | 51.400 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 132 | LYS | 1 | 0.866 | 0.939 | 53.474 | 5.368 | 5.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 133 | ASP | -1 | -0.795 | -0.895 | 51.612 | -6.006 | -6.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 134 | GLY | 0 | -0.014 | -0.007 | 49.478 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 135 | LEU | 0 | -0.018 | -0.016 | 50.361 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 136 | GLN | 0 | 0.034 | 0.030 | 52.970 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 137 | ASN | 0 | 0.002 | -0.004 | 48.552 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 138 | CYS | 0 | -0.054 | -0.001 | 48.366 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 139 | LYS | 1 | 0.960 | 0.986 | 49.391 | 5.651 | 5.651 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 140 | ALA | 0 | -0.014 | -0.002 | 51.862 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 141 | THR | 0 | -0.066 | -0.036 | 45.523 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 142 | TYR | 0 | 0.012 | -0.016 | 42.827 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 143 | LYS | 1 | 0.855 | 0.958 | 47.899 | 6.264 | 6.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 144 | PRO | 0 | 0.011 | 0.019 | 49.817 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 145 | ASP | -1 | -0.858 | -0.951 | 51.724 | -5.796 | -5.796 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 146 | MET | 0 | -0.043 | -0.009 | 53.642 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 147 | ILE | 0 | -0.032 | -0.013 | 50.626 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 148 | ALA | 0 | 0.026 | 0.018 | 50.491 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 149 | VAL | 0 | -0.023 | -0.008 | 50.155 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 150 | SER | 0 | 0.010 | 0.003 | 47.894 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 151 | THR | 0 | -0.020 | -0.052 | 48.907 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 152 | THR | 0 | 0.012 | 0.001 | 43.718 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 153 | CYS | 0 | -0.028 | -0.030 | 44.892 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 154 | MET | 0 | 0.026 | 0.028 | 46.069 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 155 | ALA | 0 | 0.066 | 0.030 | 47.991 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 156 | GLU | -1 | -0.839 | -0.876 | 50.508 | -5.943 | -5.943 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 157 | VAL | 0 | -0.037 | -0.022 | 49.417 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 158 | ILE | 0 | -0.021 | 0.000 | 51.480 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 159 | GLY | 0 | -0.017 | 0.010 | 54.128 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 160 | ASP | -1 | -0.719 | -0.863 | 53.014 | -5.928 | -5.928 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 161 | ASP | -1 | -0.873 | -0.948 | 56.021 | -5.280 | -5.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 162 | LEU | 0 | -0.004 | -0.019 | 53.641 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 163 | ASN | 0 | 0.003 | 0.023 | 57.304 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 164 | ALA | 0 | 0.011 | 0.011 | 60.854 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 165 | PHE | 0 | -0.017 | -0.006 | 55.036 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 166 | ILE | 0 | 0.016 | 0.025 | 55.921 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 167 | ASN | 0 | 0.005 | 0.002 | 59.120 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 168 | ASN | 0 | -0.002 | -0.008 | 61.516 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 169 | SER | 0 | -0.022 | -0.032 | 57.979 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 170 | LYS | 1 | 0.788 | 0.906 | 60.055 | 5.228 | 5.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 171 | LYS | 1 | 0.816 | 0.903 | 62.508 | 4.986 | 4.986 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 172 | GLU | -1 | -0.851 | -0.916 | 62.243 | -5.097 | -5.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 173 | GLY | 0 | 0.006 | 0.014 | 62.719 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 174 | PHE | 0 | -0.027 | -0.008 | 56.459 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 175 | ILE | 0 | -0.062 | -0.041 | 56.261 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 176 | PRO | 0 | 0.010 | -0.002 | 59.191 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 177 | ASP | -1 | -0.842 | -0.927 | 61.843 | -4.967 | -4.967 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 178 | GLU | -1 | -0.868 | -0.937 | 64.181 | -4.978 | -4.978 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 179 | PHE | 0 | -0.059 | -0.022 | 54.691 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 180 | PRO | 0 | 0.016 | -0.001 | 57.539 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 181 | VAL | 0 | 0.009 | 0.006 | 55.033 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 182 | PRO | 0 | 0.020 | 0.024 | 55.109 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 183 | PHE | 0 | -0.008 | -0.016 | 54.668 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 184 | ALA | 0 | -0.005 | -0.006 | 52.994 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 185 | HIS | 1 | 0.840 | 0.909 | 52.962 | 5.725 | 5.725 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 186 | THR | 0 | -0.003 | -0.004 | 48.621 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 187 | PRO | 0 | 0.034 | 0.024 | 48.661 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 188 | SER | 0 | -0.010 | -0.026 | 44.333 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 189 | PHE | 0 | 0.032 | 0.013 | 45.978 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 190 | VAL | 0 | -0.004 | 0.008 | 47.877 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 191 | GLY | 0 | 0.017 | 0.018 | 49.553 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 192 | SER | 0 | -0.004 | -0.014 | 45.174 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 193 | HIS | 0 | -0.024 | -0.022 | 43.101 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 194 | VAL | 0 | 0.051 | 0.023 | 45.241 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 195 | THR | 0 | -0.013 | -0.010 | 47.937 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 196 | GLY | 0 | 0.007 | 0.000 | 48.675 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 197 | TRP | 0 | 0.036 | 0.035 | 47.142 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 198 | ASP | -1 | -0.753 | -0.854 | 49.945 | -5.685 | -5.685 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 199 | ASN | 0 | -0.026 | -0.026 | 52.561 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 200 | MET | 0 | -0.039 | 0.000 | 50.465 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 201 | PHE | 0 | 0.058 | 0.019 | 53.039 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 202 | GLU | -1 | -0.862 | -0.933 | 54.883 | -5.291 | -5.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 203 | GLY | 0 | 0.002 | 0.000 | 56.699 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 204 | ILE | 0 | 0.001 | -0.014 | 52.970 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 205 | ALA | 0 | -0.001 | 0.001 | 57.562 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 206 | ARG | 1 | 0.908 | 0.967 | 60.350 | 5.263 | 5.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 207 | TYR | 0 | -0.019 | -0.004 | 60.096 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 208 | PHE | 0 | 0.028 | 0.006 | 58.041 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 209 | THR | 0 | 0.043 | 0.019 | 63.397 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 210 | LEU | 0 | -0.018 | 0.007 | 65.603 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 211 | LYS | 1 | 0.843 | 0.891 | 67.526 | 4.632 | 4.632 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 212 | SER | 0 | 0.013 | 0.023 | 67.779 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 213 | MET | 0 | 0.032 | 0.020 | 69.797 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 214 | ASP | -1 | -0.935 | -0.955 | 72.118 | -4.266 | -4.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 215 | ASP | -1 | -0.887 | -0.940 | 73.130 | -4.431 | -4.431 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 216 | LYS | 1 | 0.779 | 0.905 | 68.963 | 4.618 | 4.618 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 217 | VAL | 0 | -0.005 | -0.004 | 73.088 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 218 | VAL | 0 | 0.043 | 0.040 | 70.539 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 219 | GLY | 0 | 0.038 | 0.011 | 70.831 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 220 | SER | 0 | -0.061 | -0.034 | 71.974 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 221 | ASN | 0 | -0.004 | -0.024 | 66.469 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 222 | LYS | 1 | 0.804 | 0.893 | 69.077 | 4.400 | 4.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 223 | LYS | 1 | 0.906 | 0.977 | 63.597 | 5.009 | 5.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 224 | ILE | 0 | 0.006 | 0.003 | 62.313 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 225 | ASN | 0 | -0.030 | -0.033 | 60.923 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 226 | ILE | 0 | 0.004 | -0.004 | 55.576 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 227 | VAL | 0 | 0.021 | 0.014 | 54.478 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 228 | PRO | 0 | 0.024 | 0.019 | 50.240 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 229 | GLY | 0 | 0.029 | 0.020 | 50.964 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 230 | PHE | 0 | -0.054 | -0.046 | 41.591 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 231 | GLU | -1 | -0.766 | -0.858 | 45.168 | -7.149 | -7.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 232 | THR | 0 | -0.051 | -0.047 | 40.328 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 233 | TYR | 0 | 0.003 | 0.021 | 38.941 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 234 | LEU | 0 | 0.003 | -0.004 | 40.464 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 235 | GLY | 0 | 0.063 | 0.032 | 43.776 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 236 | ASN | 0 | -0.030 | -0.032 | 45.721 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 237 | PHE | 0 | 0.035 | 0.005 | 44.937 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 238 | ARG | 1 | 0.794 | 0.873 | 43.294 | 7.375 | 7.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 239 | VAL | 0 | 0.014 | 0.010 | 49.614 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 240 | ILE | 0 | -0.011 | -0.001 | 51.467 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 241 | LYS | 1 | 0.808 | 0.872 | 50.662 | 6.469 | 6.469 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 242 | ARG | 1 | 0.723 | 0.848 | 52.023 | 6.222 | 6.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 243 | MET | 0 | -0.001 | -0.009 | 54.181 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 244 | LEU | 0 | 0.009 | 0.007 | 57.314 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 245 | SER | 0 | 0.000 | -0.015 | 57.732 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 246 | GLU | -1 | -0.828 | -0.873 | 57.329 | -5.597 | -5.597 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 247 | MET | 0 | -0.062 | -0.025 | 60.523 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 248 | GLY | 0 | 0.002 | 0.014 | 62.930 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 249 | VAL | 0 | -0.041 | -0.018 | 62.905 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 250 | GLY | 0 | 0.034 | 0.023 | 62.837 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 251 | TYR | 0 | -0.029 | -0.024 | 56.237 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 252 | SER | 0 | -0.016 | -0.035 | 59.480 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 253 | LEU | 0 | -0.016 | 0.001 | 51.981 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 254 | LEU | 0 | -0.014 | -0.008 | 55.546 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 255 | SER | 0 | -0.063 | -0.047 | 50.598 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 256 | ASP | -1 | -0.801 | -0.894 | 50.643 | -6.410 | -6.410 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 257 | PRO | 0 | 0.008 | -0.003 | 45.472 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 258 | GLU | -1 | -0.807 | -0.877 | 45.286 | -6.910 | -6.910 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 259 | GLU | -1 | -0.911 | -0.955 | 44.514 | -6.960 | -6.960 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 260 | VAL | 0 | -0.075 | -0.030 | 43.234 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 261 | LEU | 0 | -0.060 | -0.030 | 40.244 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 262 | ASP | -1 | -0.770 | -0.848 | 40.356 | -8.072 | -8.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 263 | THR | 0 | -0.044 | -0.010 | 39.847 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 264 | PRO | 0 | -0.003 | 0.002 | 39.871 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 265 | ALA | 0 | 0.007 | -0.001 | 36.366 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 266 | ASP | -1 | -0.789 | -0.878 | 38.445 | -7.622 | -7.622 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 267 | GLY | 0 | -0.005 | 0.006 | 38.785 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 268 | GLN | 0 | -0.100 | -0.043 | 39.850 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 269 | PHE | 0 | -0.003 | -0.004 | 38.780 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 270 | ARG | 1 | 0.850 | 0.895 | 40.681 | 7.506 | 7.506 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 271 | MET | 0 | -0.071 | -0.018 | 42.485 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 272 | TYR | 0 | 0.013 | -0.042 | 43.819 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 273 | ALA | 0 | 0.002 | -0.002 | 45.920 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 274 | GLY | 0 | 0.053 | 0.031 | 47.754 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 275 | GLY | 0 | 0.019 | 0.019 | 50.599 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 276 | THR | 0 | -0.015 | -0.027 | 51.616 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 277 | THR | 0 | 0.035 | 0.000 | 55.082 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 278 | GLN | 0 | 0.010 | -0.022 | 56.722 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 279 | GLU | -1 | -0.843 | -0.910 | 59.563 | -4.971 | -4.971 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 280 | GLU | -1 | -0.790 | -0.846 | 58.440 | -5.496 | -5.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 281 | MET | 0 | -0.023 | 0.001 | 58.185 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 282 | LYS | 1 | 0.793 | 0.891 | 61.274 | 5.126 | 5.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 283 | ASP | -1 | -0.816 | -0.890 | 64.579 | -4.772 | -4.772 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 284 | ALA | 0 | 0.021 | 0.027 | 62.359 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 285 | PRO | 0 | 0.007 | -0.005 | 64.434 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 286 | ASN | 0 | 0.016 | -0.004 | 67.640 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 287 | ALA | 0 | -0.039 | 0.004 | 65.465 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 288 | LEU | 0 | -0.025 | -0.014 | 67.529 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 289 | ASN | 0 | 0.010 | -0.008 | 66.161 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 290 | THR | 0 | -0.018 | -0.021 | 60.971 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 291 | VAL | 0 | 0.020 | 0.004 | 58.652 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 292 | LEU | 0 | -0.030 | -0.017 | 57.184 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 293 | LEU | 0 | 0.018 | 0.010 | 52.869 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 294 | GLN | 0 | -0.048 | -0.041 | 48.005 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 295 | PRO | 0 | 0.027 | 0.018 | 53.199 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 296 | TRP | 0 | -0.056 | -0.047 | 53.338 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 297 | HIS | 0 | -0.079 | -0.031 | 49.292 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 298 | LEU | 0 | 0.031 | 0.025 | 53.085 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 299 | GLU | -1 | -0.796 | -0.863 | 55.858 | -5.439 | -5.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 300 | LYS | 1 | 0.761 | 0.876 | 57.117 | 5.728 | 5.728 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 301 | THR | 0 | 0.023 | -0.018 | 56.624 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 302 | LYS | 1 | 0.830 | 0.914 | 59.279 | 5.154 | 5.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 303 | LYS | 1 | 0.946 | 0.975 | 61.025 | 5.345 | 5.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 304 | PHE | 0 | -0.016 | -0.001 | 62.071 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 305 | VAL | 0 | 0.035 | 0.017 | 61.874 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 306 | GLU | -1 | -0.793 | -0.893 | 64.798 | -4.885 | -4.885 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 307 | GLY | 0 | -0.031 | -0.013 | 67.015 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 308 | THR | 0 | -0.073 | -0.037 | 66.796 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 309 | TRP | 0 | -0.014 | -0.038 | 61.527 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 310 | LYS | 1 | 0.840 | 0.935 | 68.761 | 4.539 | 4.539 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 311 | HIS | 0 | 0.027 | 0.030 | 66.335 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 312 | GLU | -1 | -0.900 | -0.951 | 68.055 | -4.514 | -4.514 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 313 | VAL | 0 | -0.021 | -0.001 | 62.266 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 314 | PRO | 0 | -0.009 | 0.015 | 63.130 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 315 | LYS | 1 | 0.811 | 0.890 | 59.290 | 5.339 | 5.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 316 | LEU | 0 | 0.047 | 0.034 | 59.700 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 317 | ASN | 0 | -0.058 | -0.020 | 56.641 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 318 | ILE | 0 | 0.061 | 0.035 | 49.660 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 319 | PRO | 0 | 0.005 | 0.013 | 53.459 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 320 | MET | 0 | -0.042 | -0.006 | 46.740 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 321 | GLY | 0 | 0.034 | 0.018 | 51.341 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 322 | LEU | 0 | -0.027 | -0.012 | 52.809 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 323 | ASP | -1 | -0.782 | -0.872 | 56.201 | -5.457 | -5.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 324 | TRP | 0 | -0.012 | -0.024 | 53.716 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 325 | THR | 0 | -0.020 | -0.013 | 54.765 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 326 | ASP | -1 | -0.768 | -0.839 | 57.243 | -5.377 | -5.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 327 | GLU | -1 | -0.922 | -0.973 | 60.657 | -5.261 | -5.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 328 | PHE | 0 | -0.008 | -0.007 | 57.864 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 329 | LEU | 0 | 0.023 | 0.003 | 58.734 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 330 | MET | 0 | -0.003 | -0.007 | 61.940 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 331 | LYS | 1 | 0.822 | 0.903 | 63.780 | 4.877 | 4.877 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 332 | VAL | 0 | 0.031 | 0.010 | 61.100 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 333 | SER | 0 | -0.074 | -0.031 | 64.506 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 334 | GLU | -1 | -0.888 | -0.925 | 67.254 | -4.618 | -4.618 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 335 | ILE | 0 | -0.030 | -0.021 | 65.696 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 336 | SER | 0 | -0.032 | -0.043 | 66.895 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 337 | GLY | 0 | -0.005 | 0.015 | 68.996 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 338 | GLN | 0 | -0.048 | -0.018 | 67.171 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 339 | PRO | 0 | 0.007 | 0.020 | 68.125 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 340 | ILE | 0 | 0.049 | 0.017 | 62.831 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 341 | PRO | 0 | 0.011 | 0.024 | 62.252 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 342 | ALA | 0 | 0.033 | -0.002 | 63.594 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 343 | SER | 0 | -0.111 | -0.088 | 59.570 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 344 | LEU | 0 | 0.073 | 0.038 | 57.588 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 345 | THR | 0 | -0.015 | -0.010 | 59.346 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 346 | LYS | 1 | 0.934 | 0.965 | 58.712 | 5.385 | 5.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 347 | GLU | -1 | -0.817 | -0.887 | 53.512 | -6.125 | -6.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 348 | ARG | 1 | 0.884 | 0.918 | 55.761 | 5.306 | 5.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 349 | GLY | 0 | -0.008 | -0.009 | 57.493 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 350 | ARG | 1 | 0.963 | 0.969 | 53.946 | 5.862 | 5.862 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 351 | LEU | 0 | -0.006 | 0.013 | 51.503 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 352 | VAL | 0 | 0.009 | -0.011 | 53.559 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 353 | ASP | -1 | -0.936 | -0.950 | 54.971 | -5.898 | -5.898 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 354 | MET | 0 | 0.081 | 0.042 | 47.621 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 355 | MET | 0 | -0.054 | -0.023 | 50.776 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 356 | THR | 0 | -0.084 | -0.054 | 52.609 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 357 | ASP | -1 | -0.884 | -0.923 | 50.464 | -6.242 | -6.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 358 | SER | 0 | -0.032 | -0.023 | 47.614 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 359 | HIS | 0 | -0.060 | -0.044 | 48.746 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 360 | THR | 0 | -0.015 | -0.004 | 49.971 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 361 | TRP | 0 | 0.015 | -0.004 | 44.575 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 362 | LEU | 0 | 0.015 | 0.003 | 45.308 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 363 | HIS | 0 | 0.050 | 0.042 | 47.366 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 364 | GLY | 0 | -0.056 | -0.031 | 48.703 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 365 | LYS | 1 | 0.873 | 0.954 | 43.457 | 7.071 | 7.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 366 | ARG | 1 | 0.845 | 0.903 | 44.464 | 7.164 | 7.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 367 | PHE | 0 | 0.037 | 0.005 | 41.168 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 368 | ALA | 0 | 0.005 | 0.008 | 40.116 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 369 | LEU | 0 | -0.015 | -0.008 | 41.033 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 370 | TRP | 0 | -0.026 | -0.027 | 35.611 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 371 | GLY | 0 | 0.029 | 0.008 | 41.597 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 372 | ASP | -1 | -0.748 | -0.853 | 42.879 | -7.211 | -7.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 373 | PRO | 0 | 0.035 | -0.005 | 45.811 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 374 | ASP | -1 | -0.806 | -0.895 | 49.388 | -6.165 | -6.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 375 | PHE | 0 | 0.077 | 0.034 | 42.390 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 376 | VAL | 0 | -0.007 | 0.007 | 45.113 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 377 | MET | 0 | -0.044 | -0.022 | 47.477 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 378 | GLY | 0 | 0.042 | 0.009 | 50.477 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 379 | LEU | 0 | 0.007 | 0.001 | 43.642 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 380 | VAL | 0 | -0.016 | -0.015 | 48.060 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 381 | LYS | 1 | 0.772 | 0.859 | 50.075 | 5.778 | 5.778 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 382 | PHE | 0 | 0.025 | 0.007 | 47.701 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 383 | LEU | 0 | 0.011 | -0.005 | 45.393 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 384 | LEU | 0 | -0.042 | -0.020 | 49.562 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 385 | GLU | -1 | -0.790 | -0.873 | 53.124 | -5.848 | -5.848 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 386 | LEU | 0 | -0.035 | -0.013 | 47.775 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 387 | GLY | 0 | 0.001 | 0.017 | 51.045 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 388 | CYS | 0 | -0.071 | -0.033 | 47.295 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 389 | GLU | -1 | -0.812 | -0.900 | 48.189 | -6.225 | -6.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 390 | PRO | 0 | -0.036 | -0.015 | 46.775 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 391 | VAL | 0 | 0.018 | 0.010 | 45.502 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 392 | HIS | 0 | -0.022 | -0.018 | 42.881 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 393 | ILE | 0 | 0.035 | 0.021 | 44.436 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 394 | LEU | 0 | -0.039 | -0.016 | 41.728 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 395 | CYS | 0 | -0.019 | -0.007 | 44.701 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 396 | HIS | 0 | 0.013 | 0.016 | 41.318 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 397 | ASN | 0 | -0.059 | -0.065 | 44.890 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 398 | GLY | 0 | 0.038 | 0.040 | 47.344 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 399 | ASN | 0 | 0.018 | -0.004 | 49.978 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 400 | LYS | 1 | 1.013 | 0.984 | 53.513 | 5.622 | 5.622 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 401 | ARG | 1 | 0.812 | 0.877 | 56.372 | 5.549 | 5.549 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 402 | TRP | 0 | 0.045 | 0.019 | 49.085 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 403 | LYS | 1 | 0.883 | 0.928 | 52.814 | 6.020 | 6.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 404 | LYS | 1 | 0.820 | 0.908 | 54.668 | 5.510 | 5.510 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 405 | ALA | 0 | 0.047 | 0.017 | 57.075 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 406 | VAL | 0 | 0.042 | 0.019 | 51.752 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 407 | ASP | -1 | -0.791 | -0.892 | 55.193 | -5.838 | -5.838 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 408 | ALA | 0 | -0.039 | -0.015 | 56.866 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 409 | ILE | 0 | -0.007 | -0.002 | 55.284 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 410 | LEU | 0 | -0.031 | -0.006 | 52.211 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 411 | ALA | 0 | -0.010 | -0.011 | 56.359 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 412 | ALA | 0 | -0.037 | -0.004 | 59.822 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 413 | SER | 0 | 0.045 | 0.021 | 56.288 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 414 | PRO | 0 | 0.011 | 0.014 | 57.762 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 415 | TYR | 0 | -0.030 | -0.041 | 52.806 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 416 | GLY | 0 | 0.031 | 0.004 | 52.847 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 417 | LYS | 1 | 0.811 | 0.913 | 53.672 | 5.993 | 5.993 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 418 | ASN | 0 | -0.057 | -0.042 | 50.638 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 419 | ALA | 0 | 0.004 | 0.024 | 50.286 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 420 | THR | 0 | -0.035 | -0.020 | 49.280 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 421 | VAL | 0 | -0.033 | 0.000 | 48.998 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 422 | TYR | 0 | -0.004 | -0.014 | 46.517 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 423 | ILE | 0 | -0.016 | -0.006 | 47.619 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 424 | GLY | 0 | -0.011 | -0.005 | 47.209 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 425 | LYS | 1 | 0.867 | 0.943 | 44.173 | 6.766 | 6.766 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 426 | ASP | -1 | -0.715 | -0.829 | 39.342 | -8.058 | -8.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 427 | LEU | 0 | 0.021 | -0.008 | 35.378 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 428 | TRP | 0 | 0.006 | -0.002 | 31.979 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 429 | HIS | 0 | 0.014 | 0.021 | 37.526 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 430 | LEU | 0 | 0.002 | -0.001 | 38.717 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 431 | ARG | 1 | 0.838 | 0.903 | 31.583 | 9.684 | 9.684 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 432 | SER | 0 | 0.021 | 0.019 | 37.225 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 433 | LEU | 0 | -0.012 | 0.010 | 39.751 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 434 | VAL | 0 | -0.023 | -0.019 | 36.800 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 435 | PHE | 0 | -0.010 | -0.004 | 32.923 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 436 | THR | 0 | -0.120 | -0.073 | 39.019 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 437 | ASP | -1 | -0.863 | -0.917 | 42.747 | -6.827 | -6.827 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 438 | LYS | 1 | 0.875 | 0.964 | 36.940 | 8.547 | 8.547 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 439 | PRO | 0 | -0.036 | 0.008 | 39.662 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 440 | ASP | -1 | -0.807 | -0.905 | 39.772 | -7.791 | -7.791 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 441 | PHE | 0 | -0.007 | -0.012 | 35.980 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 442 | MET | 0 | -0.054 | -0.026 | 33.557 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 443 | ILE | 0 | 0.014 | 0.011 | 37.711 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 444 | GLY | 0 | 0.049 | 0.016 | 37.749 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 445 | ASN | 0 | -0.032 | -0.005 | 35.779 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 446 | SER | 0 | 0.065 | -0.022 | 30.010 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 447 | TYR | 0 | -0.038 | -0.028 | 30.503 | -0.508 | -0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 448 | GLY | 0 | 0.067 | 0.030 | 31.491 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 449 | LYS | 1 | 0.860 | 0.923 | 24.540 | 12.464 | 12.464 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 450 | PHE | 0 | -0.056 | -0.035 | 24.979 | -0.402 | -0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 451 | ILE | 0 | 0.067 | 0.041 | 29.083 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 452 | GLN | 0 | -0.002 | 0.021 | 29.220 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 453 | ARG | 1 | 0.813 | 0.885 | 24.485 | 11.826 | 11.826 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 454 | ASP | -1 | -0.786 | -0.866 | 27.508 | -11.107 | -11.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 455 | THR | 0 | -0.003 | -0.023 | 29.824 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 456 | LEU | 0 | -0.020 | -0.008 | 25.830 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 457 | HIS | 0 | -0.087 | -0.044 | 25.080 | -0.541 | -0.541 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 458 | LYS | 1 | 0.875 | 0.964 | 28.134 | 8.736 | 8.736 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 459 | GLY | 0 | 0.042 | 0.028 | 30.489 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 460 | LYS | 1 | 0.756 | 0.851 | 27.784 | 11.125 | 11.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 461 | GLU | -1 | -0.826 | -0.926 | 31.424 | -9.345 | -9.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 462 | PHE | 0 | -0.004 | -0.021 | 33.787 | 0.368 | 0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 463 | GLU | -1 | -0.760 | -0.849 | 29.484 | -10.811 | -10.811 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 464 | VAL | 0 | 0.006 | 0.007 | 33.139 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 465 | PRO | 0 | 0.022 | 0.007 | 32.492 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 466 | LEU | 0 | -0.087 | -0.028 | 31.805 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 467 | ILE | 0 | 0.048 | 0.025 | 33.441 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 468 | ARG | 1 | 0.792 | 0.856 | 28.759 | 10.661 | 10.661 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 469 | ILE | 0 | 0.044 | 0.022 | 35.751 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 470 | GLY | 0 | 0.040 | 0.028 | 39.187 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 471 | PHE | 0 | 0.008 | 0.015 | 37.815 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 472 | PRO | 0 | -0.050 | -0.014 | 33.746 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 473 | ILE | 0 | 0.035 | -0.007 | 32.222 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 474 | PHE | 0 | 0.001 | -0.002 | 28.652 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 475 | ASP | -1 | -0.837 | -0.864 | 26.159 | -11.741 | -11.741 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 476 | ARG | 1 | 0.942 | 0.974 | 27.271 | 11.200 | 11.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 477 | HIS | 0 | 0.043 | 0.017 | 25.953 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 478 | HIS | 0 | 0.053 | 0.011 | 30.794 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 479 | LEU | 0 | 0.069 | 0.049 | 33.547 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 480 | HIS | 0 | 0.027 | 0.037 | 35.159 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 481 | ARG | 1 | 0.828 | 0.870 | 37.230 | 8.456 | 8.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 482 | SER | 0 | -0.038 | -0.014 | 38.974 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 483 | THR | 0 | -0.046 | -0.046 | 41.579 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 484 | THR | 0 | -0.054 | -0.026 | 43.419 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 485 | LEU | 0 | -0.014 | -0.004 | 46.214 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 486 | GLY | 0 | 0.064 | 0.019 | 49.906 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 487 | TYR | 0 | -0.016 | -0.046 | 51.530 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 488 | GLU | -1 | -0.782 | -0.869 | 48.095 | -6.775 | -6.775 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 489 | GLY | 0 | 0.006 | 0.003 | 46.898 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 490 | ALA | 0 | -0.022 | 0.001 | 46.797 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 491 | MET | 0 | 0.006 | -0.006 | 47.928 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 492 | GLN | 0 | 0.019 | 0.036 | 43.213 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 493 | ILE | 0 | -0.017 | 0.002 | 43.020 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 494 | LEU | 0 | -0.002 | 0.007 | 43.587 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 495 | THR | 0 | 0.005 | -0.014 | 41.752 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 496 | THR | 0 | -0.044 | -0.033 | 38.150 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 497 | LEU | 0 | -0.044 | -0.011 | 39.657 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 498 | VAL | 0 | 0.038 | 0.017 | 41.278 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 499 | ASN | 0 | 0.040 | 0.013 | 38.478 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 500 | SER | 0 | -0.044 | -0.028 | 36.669 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 501 | ILE | 0 | -0.059 | -0.032 | 37.198 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | A | 502 | LEU | 0 | 0.032 | 0.024 | 39.264 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | A | 503 | GLU | -1 | -0.948 | -0.969 | 31.940 | -10.067 | -10.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | A | 504 | ARG | 1 | 0.691 | 0.817 | 31.594 | 9.413 | 9.413 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | A | 505 | LEU | 0 | 0.021 | 0.018 | 35.441 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | A | 506 | ASP | -1 | -0.844 | -0.901 | 35.076 | -8.680 | -8.680 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | A | 507 | GLU | -1 | -0.900 | -0.937 | 29.653 | -10.959 | -10.959 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | A | 508 | GLU | -1 | -0.869 | -0.920 | 32.816 | -8.996 | -8.996 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | A | 509 | THR | 0 | 0.000 | -0.010 | 35.034 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | A | 510 | ARG | 1 | 0.909 | 0.979 | 30.347 | 10.099 | 10.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | A | 511 | GLY | 0 | 0.013 | 0.009 | 32.578 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | A | 512 | MET | 0 | 0.004 | -0.010 | 32.863 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | A | 513 | GLN | 0 | -0.097 | -0.042 | 34.747 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | A | 514 | ALA | 0 | -0.045 | -0.017 | 35.611 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | A | 515 | THR | 0 | -0.043 | -0.057 | 35.953 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | A | 516 | ASP | -1 | -0.837 | -0.910 | 36.357 | -8.470 | -8.470 | 0.000 | 0.000 | 0.000 | 0.000 |
| 516 | A | 517 | TYR | 0 | -0.052 | -0.022 | 38.342 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 517 | A | 518 | ASN | 0 | -0.034 | -0.017 | 40.899 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 518 | A | 519 | HIS | 0 | -0.035 | -0.014 | 35.022 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 519 | A | 520 | ASP | -1 | -0.855 | -0.932 | 39.449 | -7.407 | -7.407 | 0.000 | 0.000 | 0.000 | 0.000 |
| 520 | A | 521 | LEU | 0 | -0.052 | -0.025 | 41.345 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 521 | A | 522 | VAL | 0 | -0.059 | -0.033 | 42.504 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 522 | A | 523 | ARG | 0 | -0.035 | -0.001 | 39.361 | 0.890 | 0.890 | 0.000 | 0.000 | 0.000 | 0.000 |