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: 1V3NZ
Calculation Name: 1FSU-A-Xray547
Preferred Name: N-acetylgalactosamine-4-sulfatase
Target Type: SINGLE PROTEIN
Ligand Name: (3s)-3-(sulfooxy)-l-serine | 2-acetamido-2-deoxy-beta-d-glucopyranose | calcium ion | chloride ion
Ligand 3-letter code: ALS | NAG | CA | CL
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1FSU
Chain ID: A
ChEMBL ID: CHEMBL2399
UniProt ID: P15848
Base Structure: X-ray
Registration Date: 2025-10-06
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 | 471 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -9907967.372005 |
|---|---|
| FMO2-HF: Nuclear repulsion | 9720175.420626 |
| FMO2-HF: Total energy | -187791.951379 |
| FMO2-MP2: Total energy | -188344.449929 |
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:42:SER)
Summations of interaction energy for
fragment #1(A:42: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. |
| 35.954 | 39.068 | 0.136 | -1.402 | -1.849 | -0.006 |
Interaction energy analysis for fragmet #1(A:42: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 | 44 | PRO | 0 | 0.066 | 0.036 | 3.357 | -10.392 | -8.056 | 0.079 | -1.126 | -1.289 | -0.005 |
| 249 | A | 292 | ASN | 0 | -0.073 | -0.035 | 4.481 | -6.487 | -6.335 | -0.001 | -0.015 | -0.136 | 0.000 |
| 319 | A | 362 | ARG | 1 | 0.814 | 0.902 | 2.945 | 54.191 | 54.817 | 0.058 | -0.261 | -0.424 | -0.001 |
| 4 | A | 45 | PRO | 0 | 0.024 | 0.032 | 5.934 | -0.670 | -0.670 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 46 | HIS | 0 | 0.035 | 0.046 | 7.068 | 2.782 | 2.782 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 47 | LEU | 0 | -0.022 | -0.005 | 10.243 | 0.444 | 0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 48 | VAL | 0 | 0.004 | -0.006 | 13.127 | 1.045 | 1.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 49 | PHE | 0 | 0.011 | 0.001 | 16.279 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 50 | LEU | 0 | -0.011 | 0.001 | 19.418 | 0.462 | 0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 51 | LEU | 0 | -0.036 | -0.022 | 22.435 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 52 | ALA | 0 | 0.015 | 0.003 | 25.588 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 53 | ASP | -1 | -0.850 | -0.929 | 28.742 | -9.178 | -9.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 54 | ASP | -1 | -0.819 | -0.884 | 32.195 | -8.238 | -8.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 55 | LEU | 0 | -0.003 | 0.013 | 29.615 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 56 | GLY | 0 | 0.062 | 0.021 | 32.905 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 57 | TRP | 0 | -0.012 | -0.002 | 30.635 | -0.332 | -0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 58 | ASN | 0 | -0.044 | -0.040 | 34.412 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 59 | ASP | -1 | -0.696 | -0.799 | 34.459 | -8.109 | -8.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 60 | VAL | 0 | 0.028 | 0.006 | 29.598 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 61 | GLY | 0 | 0.071 | 0.044 | 32.270 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 62 | PHE | 0 | -0.034 | -0.030 | 27.245 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 63 | HIS | 1 | 0.725 | 0.855 | 29.746 | 9.694 | 9.694 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 64 | GLY | 0 | 0.031 | 0.033 | 33.423 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 65 | SER | 0 | -0.046 | -0.019 | 35.713 | 0.318 | 0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 66 | ARG | 1 | 0.894 | 0.946 | 37.463 | 7.277 | 7.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 67 | ILE | 0 | 0.000 | 0.000 | 35.550 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 68 | ARG | 1 | 0.947 | 0.971 | 34.935 | 7.769 | 7.769 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 69 | THR | 0 | 0.000 | 0.003 | 29.835 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 70 | PRO | 0 | 0.043 | 0.019 | 29.327 | -0.290 | -0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 71 | HIS | 0 | -0.039 | -0.024 | 25.013 | -0.469 | -0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 72 | LEU | 0 | -0.012 | -0.012 | 24.596 | -0.594 | -0.594 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 73 | ASP | -1 | -0.828 | -0.910 | 25.306 | -10.310 | -10.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 74 | ALA | 0 | -0.003 | -0.001 | 24.370 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 75 | LEU | 0 | -0.064 | -0.037 | 19.371 | -0.666 | -0.666 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 76 | ALA | 0 | -0.025 | -0.002 | 20.776 | -0.626 | -0.626 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 77 | ALA | 0 | -0.016 | -0.011 | 22.332 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 78 | GLY | 0 | 0.013 | 0.014 | 19.857 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 79 | GLY | 0 | -0.050 | -0.030 | 17.555 | -1.131 | -1.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 80 | VAL | 0 | -0.025 | -0.011 | 17.496 | 0.412 | 0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 81 | LEU | 0 | 0.027 | 0.013 | 19.960 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 82 | LEU | 0 | -0.044 | -0.023 | 20.971 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 83 | ASP | -1 | -0.791 | -0.897 | 24.915 | -9.604 | -9.604 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 84 | ASN | 0 | -0.022 | -0.005 | 27.640 | 0.730 | 0.730 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 85 | TYR | 0 | 0.022 | 0.003 | 24.443 | -0.336 | -0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 86 | TYR | 0 | -0.051 | -0.051 | 27.621 | 0.305 | 0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 87 | THR | 0 | -0.053 | -0.026 | 28.192 | -0.431 | -0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 88 | GLN | 0 | -0.025 | -0.023 | 30.314 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 89 | PRO | 0 | 0.018 | 0.027 | 33.343 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 90 | LEU | 0 | -0.019 | -0.027 | 35.301 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 91 | SER | 0 | 0.035 | 0.010 | 33.265 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 92 | THR | 0 | -0.001 | 0.004 | 32.562 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 93 | PRO | 0 | 0.006 | 0.005 | 32.738 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 94 | SER | 0 | 0.039 | -0.006 | 29.655 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 95 | ARG | 1 | 0.867 | 0.929 | 28.162 | 9.729 | 9.729 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 96 | SER | 0 | -0.014 | -0.012 | 27.928 | -0.320 | -0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 97 | GLN | 0 | 0.006 | 0.013 | 28.433 | -0.479 | -0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 98 | LEU | 0 | -0.033 | 0.000 | 22.278 | -0.383 | -0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 99 | LEU | 0 | -0.017 | -0.011 | 23.214 | -0.648 | -0.648 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 100 | THR | 0 | -0.023 | -0.032 | 24.449 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 101 | GLY | 0 | 0.036 | 0.030 | 24.218 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 102 | ARG | 1 | 0.765 | 0.851 | 24.992 | 10.412 | 10.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 103 | TYR | 0 | 0.066 | 0.021 | 28.745 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 104 | GLN | 0 | 0.069 | 0.019 | 31.920 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 105 | ILE | 0 | -0.028 | -0.002 | 34.716 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 106 | ARG | 1 | 0.780 | 0.867 | 32.446 | 9.560 | 9.560 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 107 | THR | 0 | -0.012 | -0.013 | 31.672 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 108 | GLY | 0 | 0.050 | 0.038 | 35.052 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 109 | LEU | 0 | 0.014 | 0.007 | 34.054 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 110 | GLN | 0 | 0.025 | 0.010 | 37.687 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 111 | HIS | 1 | 0.808 | 0.905 | 39.215 | 7.066 | 7.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 112 | GLN | 0 | 0.003 | -0.007 | 41.141 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 113 | ILE | 0 | 0.012 | -0.006 | 37.546 | -0.283 | -0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 114 | ILE | 0 | 0.000 | 0.021 | 36.239 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 115 | TRP | 0 | 0.011 | -0.003 | 39.824 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 116 | PRO | 0 | 0.002 | -0.019 | 42.045 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 117 | CYS | 0 | -0.011 | 0.027 | 43.098 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 118 | GLN | 0 | 0.036 | 0.021 | 43.002 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 119 | PRO | 0 | -0.011 | 0.004 | 42.665 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 120 | SER | 0 | -0.023 | -0.008 | 40.155 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 121 | CYS | 0 | -0.081 | -0.044 | 33.199 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 122 | VAL | 0 | 0.044 | 0.036 | 30.247 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 123 | PRO | 0 | 0.019 | 0.019 | 33.658 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 124 | LEU | 0 | 0.000 | -0.017 | 32.800 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 125 | ASP | -1 | -0.823 | -0.879 | 32.412 | -9.439 | -9.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 126 | GLU | -1 | -0.830 | -0.893 | 29.433 | -10.425 | -10.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 127 | LYS | 1 | 0.798 | 0.882 | 22.454 | 13.865 | 13.865 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 128 | LEU | 0 | 0.010 | -0.013 | 24.510 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 129 | LEU | 0 | 0.015 | 0.006 | 17.512 | -0.421 | -0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 130 | PRO | 0 | -0.019 | -0.006 | 19.321 | -0.841 | -0.841 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 131 | GLN | 0 | 0.043 | 0.022 | 19.609 | -0.406 | -0.406 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 132 | LEU | 0 | 0.014 | 0.014 | 18.335 | -0.378 | -0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 133 | LEU | 0 | -0.007 | 0.000 | 13.842 | -1.100 | -1.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 134 | LYS | 1 | 0.853 | 0.923 | 15.302 | 13.773 | 13.773 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 135 | GLU | -1 | -0.869 | -0.905 | 17.463 | -15.147 | -15.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 136 | ALA | 0 | -0.055 | -0.013 | 12.408 | -0.400 | -0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 137 | GLY | 0 | -0.002 | 0.000 | 12.393 | -2.281 | -2.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 138 | TYR | 0 | -0.091 | -0.080 | 9.630 | -1.135 | -1.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 139 | THR | 0 | -0.023 | -0.015 | 14.547 | 1.291 | 1.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 140 | THR | 0 | -0.036 | -0.029 | 16.890 | -0.330 | -0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 141 | HIS | 1 | 0.835 | 0.906 | 18.097 | 16.258 | 16.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 142 | MET | 0 | -0.020 | 0.013 | 21.165 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 143 | VAL | 0 | -0.039 | -0.020 | 23.958 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 144 | GLY | 0 | 0.023 | 0.014 | 26.185 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 145 | LYS | 1 | 0.780 | 0.894 | 29.324 | 9.264 | 9.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 146 | TRP | 0 | -0.017 | -0.016 | 27.205 | -0.524 | -0.524 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 147 | HIS | 0 | -0.024 | 0.004 | 31.158 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 148 | LEU | 0 | -0.003 | 0.000 | 28.957 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 149 | GLY | 0 | 0.057 | 0.027 | 33.443 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 150 | MET | 0 | -0.037 | -0.023 | 35.207 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 151 | TYR | 0 | 0.085 | 0.043 | 37.496 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 152 | ARG | 1 | 0.903 | 0.943 | 38.545 | 8.252 | 8.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 153 | LYS | 1 | 0.974 | 0.978 | 36.462 | 7.584 | 7.584 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 154 | GLU | -1 | -0.826 | -0.910 | 34.164 | -8.766 | -8.766 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 156 | LEU | 0 | 0.038 | 0.027 | 32.632 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 157 | PRO | 0 | 0.025 | 0.011 | 27.519 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 158 | THR | 0 | -0.028 | -0.045 | 27.315 | -0.444 | -0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 159 | ARG | 1 | 0.819 | 0.906 | 28.347 | 9.148 | 9.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 160 | ARG | 1 | 0.811 | 0.920 | 28.013 | 10.392 | 10.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 161 | GLY | 0 | 0.030 | 0.008 | 24.012 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 162 | PHE | 0 | -0.046 | -0.017 | 21.291 | -0.801 | -0.801 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 163 | ASP | -1 | -0.799 | -0.877 | 20.442 | -14.539 | -14.539 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 164 | THR | 0 | -0.013 | -0.006 | 23.536 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 165 | TYR | 0 | -0.008 | -0.015 | 24.681 | -0.373 | -0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 166 | PHE | 0 | 0.009 | 0.011 | 27.414 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 167 | GLY | 0 | 0.017 | 0.022 | 29.194 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 168 | TYR | 0 | 0.029 | 0.035 | 31.906 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 169 | LEU | 0 | 0.016 | -0.017 | 33.399 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 170 | LEU | 0 | -0.024 | -0.009 | 35.206 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 171 | GLY | 0 | 0.039 | -0.005 | 35.827 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 172 | SER | 0 | -0.090 | -0.047 | 37.084 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 173 | GLU | -1 | -0.836 | -0.934 | 37.154 | -8.212 | -8.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 174 | ASP | -1 | -0.742 | -0.837 | 40.407 | -7.298 | -7.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 175 | TYR | 0 | -0.002 | -0.024 | 35.375 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 176 | TYR | 0 | -0.004 | -0.003 | 38.270 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 177 | SER | 0 | -0.098 | -0.074 | 40.840 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 178 | HIS | 1 | 0.821 | 0.926 | 37.516 | 8.136 | 8.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 179 | GLU | -1 | -0.905 | -0.938 | 40.070 | -6.864 | -6.864 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 180 | ARG | 1 | 0.876 | 0.931 | 41.720 | 7.325 | 7.325 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 181 | CYS | 0 | 0.004 | -0.002 | 43.796 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 182 | THR | 0 | 0.014 | -0.015 | 46.133 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 183 | LEU | 0 | -0.020 | 0.019 | 48.333 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 184 | ILE | 0 | 0.035 | 0.015 | 50.044 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 185 | ASP | -1 | -0.848 | -0.936 | 52.195 | -6.028 | -6.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 186 | ALA | 0 | -0.035 | -0.027 | 54.439 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 187 | LEU | 0 | -0.049 | -0.025 | 54.066 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 188 | ASN | 0 | -0.029 | -0.005 | 57.142 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 189 | VAL | 0 | 0.007 | 0.009 | 54.522 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 190 | THR | 0 | 0.000 | 0.000 | 50.959 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 191 | ARG | 1 | 0.841 | 0.916 | 49.681 | 6.034 | 6.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 193 | ALA | 0 | 0.048 | 0.022 | 45.659 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 194 | LEU | 0 | 0.033 | 0.022 | 40.446 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 195 | ASP | -1 | -0.816 | -0.915 | 37.772 | -8.414 | -8.414 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 196 | PHE | 0 | 0.022 | 0.006 | 34.155 | -0.268 | -0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 197 | ARG | 1 | 0.812 | 0.900 | 33.742 | 8.468 | 8.468 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 198 | ASP | -1 | -0.790 | -0.876 | 30.777 | -10.392 | -10.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 199 | GLY | 0 | 0.015 | 0.005 | 29.983 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 200 | GLU | -1 | -0.820 | -0.886 | 30.973 | -9.497 | -9.497 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 201 | GLU | -1 | -0.892 | -0.927 | 34.315 | -8.223 | -8.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 202 | VAL | 0 | -0.015 | -0.015 | 36.138 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 203 | ALA | 0 | -0.011 | 0.004 | 35.027 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 204 | THR | 0 | 0.030 | -0.003 | 37.088 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 205 | GLY | 0 | 0.007 | -0.002 | 38.987 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 206 | TYR | 0 | 0.006 | -0.008 | 33.444 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 207 | LYS | 1 | 0.979 | 0.989 | 38.788 | 6.642 | 6.642 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 208 | ASN | 0 | -0.011 | -0.021 | 41.895 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 209 | MET | 0 | -0.021 | 0.012 | 35.676 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 210 | TYR | 0 | 0.044 | 0.002 | 34.843 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 211 | SER | 0 | 0.016 | -0.022 | 34.013 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 212 | THR | 0 | 0.023 | 0.001 | 29.984 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 213 | ASN | 0 | 0.043 | 0.031 | 30.114 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 214 | ILE | 0 | -0.026 | 0.005 | 30.669 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 215 | PHE | 0 | -0.002 | -0.011 | 27.940 | -0.335 | -0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 216 | THR | 0 | 0.015 | -0.004 | 25.945 | -0.562 | -0.562 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 217 | LYS | 1 | 0.965 | 0.987 | 25.681 | 9.244 | 9.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 218 | ARG | 1 | 0.791 | 0.869 | 26.408 | 10.277 | 10.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 219 | ALA | 0 | 0.032 | 0.017 | 22.295 | -0.451 | -0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 220 | ILE | 0 | 0.022 | 0.004 | 21.478 | -0.702 | -0.702 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 221 | ALA | 0 | -0.014 | 0.014 | 22.105 | -0.405 | -0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 222 | LEU | 0 | -0.011 | -0.008 | 20.383 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 223 | ILE | 0 | -0.055 | -0.030 | 16.779 | -0.759 | -0.759 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 224 | THR | 0 | -0.040 | -0.032 | 17.608 | -0.709 | -0.709 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 225 | ASN | 0 | -0.069 | -0.036 | 19.805 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 226 | HIS | 0 | -0.020 | -0.006 | 12.873 | 1.253 | 1.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 227 | PRO | 0 | 0.003 | -0.002 | 16.119 | -0.676 | -0.676 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 228 | PRO | 0 | 0.042 | 0.015 | 11.938 | -1.468 | -1.468 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 229 | GLU | -1 | -0.964 | -0.999 | 9.110 | -25.915 | -25.915 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 230 | LYS | 1 | 0.943 | 0.995 | 9.949 | 20.431 | 20.431 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 231 | PRO | 0 | -0.022 | 0.003 | 9.018 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 232 | LEU | 0 | 0.030 | 0.024 | 10.947 | 2.066 | 2.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 233 | PHE | 0 | 0.002 | -0.004 | 13.105 | -0.762 | -0.762 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 234 | LEU | 0 | -0.011 | -0.014 | 15.796 | 0.887 | 0.887 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 235 | TYR | 0 | 0.006 | 0.006 | 18.556 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 236 | LEU | 0 | 0.002 | -0.004 | 21.465 | 0.428 | 0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 237 | ALA | 0 | 0.012 | 0.009 | 23.692 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 238 | LEU | 0 | -0.006 | -0.005 | 26.832 | 0.373 | 0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 239 | GLN | 0 | 0.092 | 0.076 | 29.371 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 240 | SER | 0 | 0.018 | 0.027 | 31.380 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 241 | VAL | 0 | -0.009 | -0.015 | 31.633 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 242 | HIS | 1 | 0.799 | 0.916 | 34.974 | 8.504 | 8.504 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 243 | GLU | -1 | -0.833 | -0.913 | 37.063 | -7.440 | -7.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 244 | PRO | 0 | 0.064 | 0.032 | 39.819 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 245 | LEU | 0 | -0.007 | -0.003 | 40.918 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 246 | GLN | 0 | -0.021 | -0.023 | 40.834 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 247 | VAL | 0 | 0.028 | 0.006 | 37.965 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 248 | PRO | 0 | -0.039 | 0.007 | 38.227 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 249 | GLU | -1 | -0.883 | -0.944 | 41.257 | -6.593 | -6.593 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 250 | GLU | -1 | -0.884 | -0.956 | 39.753 | -7.582 | -7.582 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 251 | TYR | 0 | -0.114 | -0.084 | 34.528 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 252 | LEU | 0 | -0.014 | 0.003 | 40.004 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 253 | LYS | 1 | 1.016 | 1.010 | 43.229 | 6.788 | 6.788 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 254 | PRO | 0 | -0.085 | -0.042 | 39.885 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 255 | TYR | 0 | -0.027 | -0.033 | 36.959 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 256 | ASP | -1 | -0.823 | -0.901 | 43.876 | -6.477 | -6.477 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 257 | PHE | 0 | -0.064 | -0.026 | 42.252 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 258 | ILE | 0 | -0.079 | -0.040 | 42.549 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 259 | GLN | 0 | -0.002 | -0.011 | 47.205 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 260 | ASP | -1 | -0.854 | -0.914 | 46.903 | -6.555 | -6.555 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 261 | LYS | 1 | 0.968 | 0.985 | 47.244 | 6.253 | 6.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 262 | ASN | 0 | 0.026 | 0.008 | 45.113 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 263 | ARG | 1 | 0.772 | 0.851 | 38.766 | 7.559 | 7.559 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 264 | HIS | 0 | -0.055 | -0.015 | 42.285 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 265 | HIS | 0 | 0.041 | -0.001 | 42.524 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 266 | TYR | 0 | -0.031 | -0.043 | 36.358 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 267 | ALA | 0 | 0.003 | 0.005 | 37.958 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 268 | GLY | 0 | 0.059 | 0.047 | 37.390 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 269 | MET | 0 | -0.053 | -0.015 | 36.426 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 270 | VAL | 0 | 0.003 | -0.004 | 32.721 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 271 | SER | 0 | -0.017 | -0.012 | 32.465 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 272 | LEU | 0 | 0.015 | 0.019 | 32.524 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 273 | MET | 0 | -0.043 | -0.014 | 28.901 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 274 | ASP | -1 | -0.782 | -0.888 | 28.280 | -11.008 | -11.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 275 | GLU | -1 | -0.853 | -0.901 | 27.529 | -9.787 | -9.787 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 276 | ALA | 0 | 0.001 | 0.007 | 27.567 | -0.355 | -0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 277 | VAL | 0 | -0.008 | -0.008 | 22.616 | -0.587 | -0.587 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 278 | GLY | 0 | 0.042 | 0.023 | 22.896 | -0.696 | -0.696 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 279 | ASN | 0 | -0.005 | -0.005 | 23.278 | -0.565 | -0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 280 | VAL | 0 | 0.005 | -0.005 | 19.883 | -0.508 | -0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 281 | THR | 0 | -0.057 | -0.043 | 18.627 | -0.878 | -0.878 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 282 | ALA | 0 | 0.009 | 0.014 | 18.575 | -0.797 | -0.797 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 283 | ALA | 0 | 0.046 | 0.035 | 19.690 | -0.462 | -0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 284 | LEU | 0 | 0.014 | 0.005 | 14.443 | -0.677 | -0.677 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 285 | LYS | 1 | 0.853 | 0.934 | 14.736 | 14.686 | 14.686 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 286 | SER | 0 | -0.020 | -0.018 | 16.196 | -0.358 | -0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 287 | SER | 0 | -0.005 | -0.006 | 16.009 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 288 | GLY | 0 | -0.008 | 0.003 | 13.395 | -0.845 | -0.845 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 289 | LEU | 0 | -0.015 | -0.003 | 10.719 | -2.228 | -2.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 290 | TRP | 0 | 0.030 | 0.013 | 9.986 | -2.137 | -2.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 291 | ASN | 0 | 0.007 | -0.013 | 8.833 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 293 | THR | 0 | 0.002 | -0.002 | 6.863 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 294 | VAL | 0 | -0.038 | 0.004 | 9.834 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 295 | PHE | 0 | 0.028 | 0.012 | 12.170 | 0.532 | 0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 296 | ILE | 0 | -0.026 | -0.006 | 15.363 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 297 | PHE | 0 | 0.018 | 0.012 | 18.560 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 298 | SER | 0 | 0.011 | -0.005 | 22.234 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 299 | THR | 0 | 0.027 | 0.035 | 25.221 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 300 | ASP | -1 | -0.739 | -0.862 | 28.160 | -10.004 | -10.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 301 | ASN | 0 | -0.030 | -0.006 | 30.264 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 302 | GLY | 0 | 0.035 | 0.040 | 33.459 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 303 | GLY | 0 | 0.052 | 0.024 | 35.483 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 304 | GLN | 0 | 0.016 | -0.013 | 37.654 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 305 | THR | 0 | 0.011 | 0.008 | 40.781 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 306 | LEU | 0 | 0.003 | 0.010 | 43.425 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 307 | ALA | 0 | -0.039 | -0.022 | 41.381 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 308 | GLY | 0 | 0.041 | 0.023 | 41.909 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 309 | GLY | 0 | 0.031 | 0.035 | 39.152 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 310 | ASN | 0 | -0.057 | -0.070 | 38.536 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 311 | ASN | 0 | 0.015 | 0.016 | 37.542 | -0.460 | -0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 312 | TRP | 0 | 0.034 | 0.063 | 38.841 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 313 | PRO | 0 | 0.009 | -0.006 | 38.451 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 314 | LEU | 0 | -0.018 | -0.015 | 35.264 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 315 | ARG | 1 | 0.789 | 0.896 | 40.025 | 6.861 | 6.861 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 316 | GLY | 0 | 0.034 | 0.019 | 41.139 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 317 | ARG | 1 | 0.790 | 0.883 | 40.437 | 6.783 | 6.783 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 318 | LYS | 1 | 0.836 | 0.914 | 37.453 | 8.219 | 8.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 319 | TRP | 0 | -0.043 | -0.026 | 39.444 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 320 | SER | 0 | -0.059 | -0.028 | 41.244 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 321 | LEU | 0 | -0.009 | -0.018 | 38.018 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 322 | TRP | 0 | 0.037 | 0.024 | 39.299 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 323 | GLU | -1 | -0.758 | -0.860 | 35.445 | -9.019 | -9.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 324 | GLY | 0 | -0.001 | -0.005 | 36.233 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 325 | GLY | 0 | -0.023 | 0.003 | 37.763 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 326 | VAL | 0 | -0.035 | -0.034 | 34.159 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 327 | ARG | 1 | 0.841 | 0.943 | 31.909 | 9.014 | 9.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 328 | GLY | 0 | 0.004 | 0.010 | 29.559 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 329 | VAL | 0 | 0.005 | -0.001 | 27.895 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 330 | GLY | 0 | 0.030 | 0.000 | 24.950 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 331 | PHE | 0 | -0.030 | -0.015 | 20.321 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 332 | VAL | 0 | 0.004 | 0.009 | 15.487 | -0.376 | -0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 333 | ALA | 0 | 0.025 | 0.019 | 16.773 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 334 | SER | 0 | 0.025 | -0.030 | 10.769 | -1.293 | -1.293 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 335 | PRO | 0 | 0.016 | 0.003 | 9.503 | 0.661 | 0.661 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 336 | LEU | 0 | -0.009 | 0.003 | 5.736 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 337 | LEU | 0 | -0.044 | 0.006 | 9.087 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 338 | LYS | 1 | 0.876 | 0.944 | 12.543 | 16.833 | 16.833 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 339 | GLN | 0 | -0.007 | 0.001 | 13.274 | 0.726 | 0.726 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 340 | LYS | 1 | 0.815 | 0.893 | 11.910 | 20.312 | 20.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 341 | GLY | 0 | 0.060 | 0.049 | 18.151 | 0.396 | 0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 342 | VAL | 0 | -0.066 | -0.024 | 20.053 | 0.552 | 0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 343 | LYS | 1 | 0.873 | 0.925 | 22.821 | 9.807 | 9.807 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 344 | ASN | 0 | -0.019 | -0.009 | 20.767 | 0.700 | 0.700 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 345 | ARG | 1 | 0.899 | 0.926 | 24.494 | 9.750 | 9.750 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 346 | GLU | -1 | -0.816 | -0.898 | 23.662 | -11.379 | -11.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 347 | LEU | 0 | -0.048 | -0.005 | 26.057 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 348 | ILE | 0 | -0.007 | 0.004 | 21.229 | -0.429 | -0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 349 | HIS | 0 | 0.030 | 0.016 | 24.919 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 350 | ILE | 0 | -0.009 | 0.000 | 24.341 | -0.560 | -0.560 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 351 | SER | 0 | -0.006 | -0.028 | 24.196 | -0.456 | -0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 352 | ASP | -1 | -0.680 | -0.825 | 21.496 | -12.859 | -12.859 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 353 | TRP | 0 | -0.024 | -0.005 | 17.677 | -1.325 | -1.325 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 354 | LEU | 0 | 0.022 | 0.028 | 18.104 | -1.037 | -1.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 355 | PRO | 0 | 0.009 | 0.001 | 17.744 | -0.989 | -0.989 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 356 | THR | 0 | -0.012 | -0.011 | 15.040 | -1.263 | -1.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 357 | LEU | 0 | -0.022 | -0.017 | 13.662 | -1.746 | -1.746 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 358 | VAL | 0 | 0.014 | 0.005 | 12.912 | -1.692 | -1.692 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 359 | LYS | 1 | 0.947 | 0.987 | 11.722 | 19.752 | 19.752 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 360 | LEU | 0 | -0.040 | -0.019 | 9.114 | -2.698 | -2.698 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 361 | ALA | 0 | -0.032 | -0.017 | 8.021 | -4.180 | -4.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 363 | GLY | 0 | 0.039 | 0.034 | 10.226 | 0.610 | 0.610 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 364 | HIS | 0 | 0.003 | -0.003 | 13.818 | 0.836 | 0.836 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 365 | THR | 0 | 0.023 | 0.010 | 17.205 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 366 | ASN | 0 | 0.039 | 0.024 | 20.406 | 0.502 | 0.502 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 367 | GLY | 0 | 0.030 | 0.012 | 22.694 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 368 | THR | 0 | -0.052 | -0.023 | 23.203 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 369 | LYS | 1 | 0.806 | 0.887 | 25.877 | 9.676 | 9.676 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 370 | PRO | 0 | -0.005 | -0.019 | 27.713 | -0.283 | -0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 371 | LEU | 0 | 0.028 | 0.027 | 22.693 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 372 | ASP | -1 | -0.784 | -0.854 | 26.834 | -9.885 | -9.885 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 373 | GLY | 0 | 0.010 | 0.028 | 24.027 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 374 | PHE | 0 | -0.027 | -0.034 | 22.166 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 375 | ASP | -1 | -0.885 | -0.959 | 15.483 | -19.646 | -19.646 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 376 | VAL | 0 | 0.050 | 0.017 | 18.124 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 377 | TRP | 0 | 0.033 | 0.012 | 10.203 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 378 | LYS | 1 | 0.933 | 0.969 | 14.993 | 16.869 | 16.869 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 379 | THR | 0 | 0.016 | 0.025 | 15.909 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 380 | ILE | 0 | -0.022 | -0.014 | 16.704 | 0.440 | 0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 381 | SER | 0 | 0.004 | 0.006 | 11.835 | 0.602 | 0.602 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 382 | GLU | -1 | -0.912 | -0.986 | 14.183 | -19.511 | -19.511 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 383 | GLY | 0 | 0.006 | 0.016 | 16.573 | 0.621 | 0.621 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 384 | SER | 0 | -0.069 | -0.030 | 18.815 | 0.587 | 0.587 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 385 | PRO | 0 | 0.065 | 0.007 | 21.143 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 386 | SER | 0 | -0.013 | -0.020 | 22.663 | -0.715 | -0.715 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 387 | PRO | 0 | -0.065 | -0.023 | 21.135 | 0.449 | 0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 388 | ARG | 1 | 0.726 | 0.847 | 24.302 | 11.934 | 11.934 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 389 | ILE | 0 | 0.052 | 0.019 | 26.689 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 390 | GLU | -1 | -0.782 | -0.842 | 30.033 | -8.512 | -8.512 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 391 | LEU | 0 | 0.004 | 0.010 | 29.697 | -0.402 | -0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 392 | LEU | 0 | -0.019 | 0.006 | 32.028 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 393 | HIS | 0 | 0.008 | 0.014 | 33.428 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 394 | ASN | 0 | -0.010 | -0.026 | 35.060 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 395 | ILE | 0 | 0.007 | -0.001 | 37.728 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 396 | ASP | -1 | -0.793 | -0.885 | 41.036 | -7.246 | -7.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 397 | PRO | 0 | -0.032 | -0.034 | 43.361 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 398 | ASN | 0 | -0.019 | 0.006 | 46.344 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 399 | PHE | 0 | -0.037 | -0.007 | 43.144 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 400 | VAL | 0 | 0.006 | -0.005 | 46.656 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 401 | ASP | -1 | -0.775 | -0.889 | 46.465 | -6.931 | -6.931 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 402 | SER | 0 | -0.050 | -0.025 | 45.635 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 403 | SER | 0 | -0.070 | -0.031 | 45.499 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 404 | PRO | 0 | 0.035 | 0.004 | 47.637 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 405 | CYS | -1 | -0.882 | -0.902 | 45.859 | -6.136 | -6.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 423 | SER | 0 | 0.043 | 0.013 | 49.802 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 424 | ALA | 0 | -0.050 | -0.028 | 47.818 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 425 | PHE | 0 | 0.011 | 0.012 | 44.160 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 426 | ASN | 0 | 0.037 | 0.016 | 48.015 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 427 | THR | 0 | 0.042 | 0.008 | 48.795 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 428 | SER | 0 | 0.043 | 0.016 | 49.747 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 429 | VAL | 0 | -0.040 | -0.014 | 45.065 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 430 | HIS | 0 | -0.041 | -0.013 | 42.273 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 431 | ALA | 0 | 0.018 | -0.001 | 41.482 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 432 | ALA | 0 | 0.030 | 0.024 | 38.917 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 433 | ILE | 0 | -0.033 | -0.010 | 36.245 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 434 | ARG | 1 | 0.883 | 0.929 | 32.594 | 9.478 | 9.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 435 | HIS | 0 | -0.013 | -0.036 | 34.294 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 436 | GLY | 0 | 0.036 | 0.022 | 32.957 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 437 | ASN | 0 | 0.009 | 0.005 | 33.871 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 438 | TRP | 0 | 0.015 | 0.019 | 36.128 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 439 | LYS | 1 | 0.729 | 0.837 | 37.642 | 7.935 | 7.935 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 440 | LEU | 0 | -0.032 | -0.015 | 39.327 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 441 | LEU | 0 | 0.001 | 0.001 | 41.061 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 442 | THR | 0 | -0.037 | -0.041 | 43.462 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 443 | GLY | 0 | 0.038 | 0.036 | 45.903 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 444 | TYR | 0 | 0.048 | 0.002 | 48.603 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 445 | PRO | 0 | 0.000 | 0.007 | 43.733 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 446 | GLY | 0 | 0.040 | 0.018 | 43.706 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 448 | GLY | 0 | 0.056 | 0.018 | 45.624 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 449 | TYR | 0 | -0.019 | 0.006 | 47.267 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 450 | TRP | 0 | -0.049 | -0.026 | 43.925 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 451 | PHE | 0 | 0.060 | 0.010 | 44.033 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 452 | PRO | 0 | 0.014 | 0.026 | 44.033 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 453 | PRO | 0 | -0.014 | -0.005 | 42.686 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 454 | PRO | 0 | 0.083 | 0.020 | 44.649 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 455 | SER | 0 | -0.062 | -0.022 | 45.379 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 456 | GLN | 0 | -0.067 | -0.042 | 43.298 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 457 | TYR | 0 | 0.026 | 0.018 | 45.659 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 458 | ASN | 0 | -0.019 | -0.002 | 50.180 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 459 | VAL | 0 | -0.004 | -0.014 | 51.078 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 460 | SER | 0 | -0.014 | -0.027 | 49.853 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 461 | GLU | -1 | -0.912 | -0.933 | 48.759 | -6.227 | -6.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 462 | ILE | 0 | 0.008 | 0.003 | 49.063 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 463 | PRO | 0 | 0.013 | 0.012 | 50.106 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 464 | SER | 0 | -0.011 | -0.016 | 50.021 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 465 | SER | 0 | -0.011 | -0.015 | 52.039 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 466 | ASP | -1 | -0.799 | -0.868 | 50.361 | -6.246 | -6.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 467 | PRO | 0 | -0.002 | 0.003 | 53.961 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 468 | PRO | 0 | 0.042 | -0.006 | 55.486 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 469 | THR | 0 | -0.023 | -0.004 | 55.950 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 470 | LYS | 1 | 0.773 | 0.893 | 50.434 | 6.211 | 6.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 471 | THR | 0 | 0.016 | 0.010 | 50.783 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 472 | LEU | 0 | -0.009 | -0.010 | 47.583 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 473 | TRP | 0 | -0.057 | -0.017 | 45.732 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 474 | LEU | 0 | -0.039 | -0.022 | 42.827 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 475 | PHE | 0 | 0.061 | 0.032 | 41.557 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 476 | ASP | -1 | -0.809 | -0.914 | 39.229 | -8.102 | -8.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 477 | ILE | 0 | -0.003 | -0.012 | 35.411 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 478 | ASP | -1 | -0.906 | -0.944 | 35.023 | -8.944 | -8.944 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 479 | ARG | 1 | 0.869 | 0.937 | 36.620 | 7.820 | 7.820 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 480 | ASP | -1 | -0.786 | -0.885 | 39.995 | -7.041 | -7.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 481 | PRO | 0 | -0.016 | -0.010 | 36.828 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 482 | GLU | -1 | -0.838 | -0.909 | 38.674 | -7.540 | -7.540 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 483 | GLU | -1 | -0.736 | -0.863 | 40.779 | -7.612 | -7.612 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 484 | ARG | 1 | 0.844 | 0.894 | 43.413 | 7.114 | 7.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 485 | HIS | 0 | -0.034 | -0.022 | 46.236 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 486 | ASP | -1 | -0.763 | -0.848 | 46.818 | -6.566 | -6.566 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 487 | LEU | 0 | 0.017 | 0.010 | 44.464 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 488 | SER | 0 | -0.075 | -0.071 | 48.221 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 489 | ARG | 1 | 0.934 | 0.946 | 49.263 | 5.685 | 5.685 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 490 | GLU | -1 | -0.872 | -0.896 | 49.547 | -6.313 | -6.313 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 491 | TYR | 0 | -0.031 | -0.036 | 46.549 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 492 | PRO | 0 | 0.068 | 0.038 | 47.713 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 493 | HIS | 0 | 0.037 | 0.012 | 47.631 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 494 | ILE | 0 | -0.015 | 0.003 | 42.206 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 495 | VAL | 0 | 0.025 | 0.023 | 44.160 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 496 | THR | 0 | -0.004 | -0.009 | 45.953 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 497 | LYS | 1 | 0.890 | 0.963 | 38.328 | 7.974 | 7.974 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 498 | LEU | 0 | -0.001 | -0.008 | 39.129 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 499 | LEU | 0 | 0.038 | 0.021 | 42.210 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 500 | SER | 0 | -0.039 | -0.029 | 43.829 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 501 | ARG | 1 | 0.757 | 0.858 | 35.275 | 8.519 | 8.519 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 502 | LEU | 0 | 0.039 | 0.026 | 39.859 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 503 | GLN | 0 | 0.044 | 0.017 | 41.577 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 504 | PHE | 0 | -0.050 | -0.019 | 35.640 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 505 | TYR | 0 | -0.018 | -0.036 | 33.741 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 506 | HIS | 0 | 0.009 | 0.021 | 38.964 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 507 | LYS | 1 | 0.923 | 0.966 | 42.120 | 7.461 | 7.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 508 | HIS | 0 | -0.096 | -0.054 | 37.535 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 509 | SER | 0 | -0.004 | -0.013 | 37.794 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 510 | VAL | 0 | -0.032 | -0.003 | 37.804 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 511 | PRO | 0 | 0.004 | -0.012 | 40.461 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 512 | VAL | 0 | -0.019 | -0.002 | 41.882 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 513 | TYR | 0 | -0.046 | -0.038 | 40.708 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 514 | PHE | 0 | -0.008 | -0.002 | 41.897 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 515 | PRO | 0 | -0.010 | 0.013 | 43.666 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 516 | ALA | 0 | 0.045 | 0.021 | 46.736 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 517 | GLN | 0 | -0.016 | -0.018 | 48.170 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 518 | ASP | -1 | -0.770 | -0.849 | 47.818 | -6.412 | -6.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 519 | PRO | 0 | 0.019 | -0.013 | 49.154 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 520 | ARG | 1 | 0.828 | 0.884 | 49.504 | 6.463 | 6.463 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 522 | ASP | -1 | -0.756 | -0.894 | 47.154 | -6.170 | -6.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 523 | PRO | 0 | 0.002 | 0.018 | 46.100 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 524 | LYS | 1 | 0.900 | 0.946 | 48.055 | 5.774 | 5.774 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 525 | ALA | 0 | -0.035 | -0.010 | 50.435 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 526 | THR | 0 | 0.011 | 0.003 | 45.714 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 527 | GLY | 0 | 0.019 | 0.025 | 46.998 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 528 | VAL | 0 | -0.064 | -0.035 | 41.135 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 529 | TRP | 0 | -0.026 | -0.015 | 41.301 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 530 | GLY | 0 | 0.022 | 0.000 | 39.814 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 531 | PRO | 0 | -0.045 | -0.024 | 38.359 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 532 | TRP | 0 | -0.037 | -0.023 | 41.232 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 533 | MET | -1 | -0.934 | -0.955 | 42.721 | -7.405 | -7.405 | 0.000 | 0.000 | 0.000 | 0.000 |