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: 2RLQR
Calculation Name: 3P2C-A-Xray547
Preferred Name:
Target Type:
Ligand Name: triethylene glycol
Ligand 3-letter code: PGE
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 3P2C
Chain ID: A
UniProt ID: A7LZS1
Base Structure: X-ray
Registration Date: 2025-10-04
Reference: Sci Data 11, 1164 (2024).
DOI: https://doi.org/10.1038/s41597-024-03999-2
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptAll |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Homology Modeling |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE. |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 445 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -9057085.106397 |
|---|---|
| FMO2-HF: Nuclear repulsion | 8878144.07675 |
| FMO2-HF: Total energy | -178941.029647 |
| FMO2-MP2: Total energy | -179461.16048 |
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:43:ASP)
Summations of interaction energy for
fragment #1(A:43:ASP)
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| -34.725 | -26.353 | 11.098 | -8.053 | -11.415 | 0.039 |
Interaction energy analysis for fragmet #1(A:43:ASP)
| frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3 | A | 45 | ARG | 1 | 0.724 | 0.807 | 2.026 | -28.632 | -24.652 | 7.702 | -5.322 | -6.360 | 0.054 |
| 4 | A | 46 | PRO | 0 | 0.006 | 0.008 | 3.638 | -2.871 | -2.948 | 0.003 | 0.191 | -0.117 | 0.002 |
| 5 | A | 47 | GLU | -1 | -0.856 | -0.926 | 5.466 | 5.853 | 5.891 | -0.001 | 0.000 | -0.037 | 0.000 |
| 9 | A | 51 | ARG | 1 | 0.810 | 0.922 | 3.557 | -19.995 | -19.285 | 0.012 | -0.322 | -0.400 | 0.002 |
| 24 | A | 66 | GLN | 0 | -0.017 | -0.038 | 4.734 | -1.177 | -1.150 | -0.001 | -0.004 | -0.022 | 0.000 |
| 34 | A | 76 | TRP | 0 | -0.053 | 0.009 | 2.422 | 2.641 | 3.610 | 0.913 | -0.756 | -1.126 | -0.002 |
| 35 | A | 77 | MET | 0 | -0.012 | 0.006 | 4.493 | 0.478 | 0.625 | -0.001 | -0.015 | -0.130 | 0.000 |
| 37 | A | 79 | THR | 0 | -0.028 | -0.025 | 2.603 | 0.370 | 1.063 | 1.099 | -0.501 | -1.291 | 0.000 |
| 38 | A | 80 | ASN | 0 | -0.001 | -0.003 | 2.472 | -1.127 | 0.696 | 1.371 | -1.302 | -1.891 | -0.017 |
| 39 | A | 81 | CYS | 0 | -0.084 | -0.024 | 4.088 | 1.110 | 1.172 | 0.001 | -0.022 | -0.041 | 0.000 |
| 6 | A | 48 | ILE | 0 | -0.007 | -0.013 | 7.208 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 49 | SER | 0 | -0.024 | -0.016 | 8.829 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 50 | ASN | 0 | -0.040 | -0.017 | 10.058 | -0.634 | -0.634 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 52 | LEU | 0 | -0.013 | 0.002 | 10.355 | -0.398 | -0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 53 | PHE | 0 | -0.011 | -0.012 | 12.703 | -0.382 | -0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 54 | ARG | 1 | 0.923 | 0.948 | 11.158 | -3.412 | -3.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 55 | SER | 0 | -0.030 | -0.022 | 12.864 | -0.439 | -0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 56 | ASN | 0 | 0.042 | 0.007 | 13.216 | 0.720 | 0.720 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 57 | ALA | 0 | -0.007 | -0.006 | 14.332 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 58 | VAL | 0 | 0.025 | 0.006 | 10.341 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 59 | GLU | -1 | -0.778 | -0.858 | 7.769 | 10.014 | 10.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 60 | LYS | 1 | 0.931 | 0.979 | 10.341 | -1.686 | -1.686 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 61 | GLU | -1 | -0.811 | -0.910 | 13.151 | 1.376 | 1.376 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 62 | ILE | 0 | -0.009 | 0.004 | 6.372 | -0.421 | -0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 63 | LEU | 0 | -0.036 | -0.016 | 8.761 | -0.804 | -0.804 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 64 | ARG | 1 | 0.799 | 0.875 | 10.507 | -1.706 | -1.706 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 65 | VAL | 0 | 0.023 | 0.009 | 10.574 | -0.387 | -0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 67 | LYS | 1 | 0.856 | 0.944 | 9.470 | -2.098 | -2.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 68 | LEU | 0 | -0.018 | 0.006 | 12.947 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 69 | LEU | 0 | -0.051 | -0.016 | 10.541 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 70 | LYS | 1 | 0.921 | 0.954 | 12.379 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 71 | ASN | 0 | -0.018 | -0.007 | 13.030 | -0.452 | -0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 72 | ALA | 0 | 0.069 | 0.022 | 9.663 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 73 | LYS | 1 | 0.819 | 0.893 | 8.405 | 1.729 | 1.729 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 74 | LEU | 0 | 0.056 | 0.015 | 8.676 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 75 | ALA | 0 | 0.032 | 0.018 | 8.051 | 0.405 | 0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 78 | PHE | 0 | 0.005 | 0.003 | 6.835 | 0.991 | 0.991 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 82 | PHE | 0 | 0.050 | 0.029 | 7.879 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 83 | PRO | 0 | 0.029 | 0.026 | 6.227 | -0.715 | -0.715 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 84 | ASN | 0 | 0.042 | 0.039 | 8.061 | -0.973 | -0.973 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 85 | THR | 0 | 0.050 | 0.032 | 9.308 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 86 | LEU | 0 | -0.027 | -0.003 | 11.243 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 87 | ASP | -1 | -0.761 | -0.860 | 6.435 | 10.975 | 10.975 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 88 | THR | 0 | -0.013 | -0.020 | 9.232 | -0.513 | -0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 89 | THR | 0 | -0.052 | -0.031 | 11.912 | -0.521 | -0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 90 | VAL | 0 | -0.003 | 0.000 | 14.929 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 91 | HIS | 0 | 0.020 | 0.009 | 16.743 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 92 | PHE | 0 | -0.005 | -0.008 | 19.236 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 93 | ARG | 1 | 0.731 | 0.848 | 21.081 | -1.005 | -1.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 94 | LYS | 1 | 0.851 | 0.931 | 24.320 | -0.960 | -0.960 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 95 | GLY | 0 | 0.045 | 0.026 | 27.688 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 96 | SER | 0 | 0.006 | -0.022 | 30.617 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 97 | ASP | -1 | -0.869 | -0.934 | 33.401 | 0.624 | 0.624 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 98 | GLY | 0 | -0.017 | -0.004 | 32.457 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 99 | LYS | 1 | 0.891 | 0.949 | 31.271 | -0.560 | -0.560 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 100 | PRO | 0 | -0.006 | 0.011 | 25.847 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 101 | ASP | -1 | -0.771 | -0.869 | 26.174 | 0.823 | 0.823 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 102 | THR | 0 | -0.034 | -0.043 | 20.462 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 103 | PHE | 0 | -0.015 | 0.007 | 22.191 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 104 | VAL | 0 | -0.016 | -0.037 | 18.206 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 105 | TYR | 0 | 0.012 | 0.018 | 18.197 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 106 | THR | 0 | 0.024 | 0.016 | 18.219 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 107 | GLY | 0 | 0.012 | -0.007 | 15.900 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 108 | ASP | -1 | -0.845 | -0.917 | 16.661 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 109 | ILE | 0 | -0.006 | 0.005 | 18.364 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 110 | HIS | 0 | 0.014 | 0.015 | 20.237 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 111 | ALA | 0 | 0.018 | 0.005 | 22.152 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 112 | MET | 0 | -0.015 | 0.028 | 22.736 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 113 | TRP | 0 | 0.024 | -0.002 | 23.682 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 114 | LEU | 0 | -0.006 | 0.017 | 24.606 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 115 | ARG | 1 | 0.803 | 0.886 | 24.160 | -0.400 | -0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 116 | ASP | -1 | -0.840 | -0.926 | 20.551 | 0.727 | 0.727 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 117 | SER | 0 | 0.027 | -0.005 | 20.792 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 118 | GLY | 0 | -0.020 | -0.008 | 21.817 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 119 | ALA | 0 | -0.036 | -0.023 | 20.622 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 120 | GLN | 0 | -0.010 | -0.029 | 16.300 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 121 | VAL | 0 | 0.040 | 0.014 | 16.316 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 122 | TRP | 0 | -0.042 | -0.006 | 18.503 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 123 | PRO | 0 | -0.018 | -0.002 | 15.960 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 124 | TYR | 0 | 0.009 | -0.024 | 12.110 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 125 | VAL | 0 | 0.028 | 0.019 | 17.892 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 126 | GLN | 0 | -0.078 | -0.044 | 18.693 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 127 | LEU | 0 | 0.005 | 0.004 | 15.769 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 128 | ALA | 0 | 0.010 | 0.018 | 20.273 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 129 | ASN | 0 | -0.015 | -0.032 | 22.328 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 130 | SER | 0 | -0.109 | -0.062 | 20.508 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 131 | ASP | -1 | -0.761 | -0.849 | 17.349 | 2.411 | 2.411 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 132 | PRO | 0 | 0.044 | 0.018 | 20.930 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 133 | GLU | -1 | -0.840 | -0.920 | 19.332 | 1.593 | 1.593 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 134 | LEU | 0 | -0.035 | -0.021 | 16.412 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 135 | LYS | 1 | 0.922 | 0.971 | 19.502 | -0.998 | -0.998 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 136 | GLU | -1 | -0.875 | -0.930 | 23.176 | 1.062 | 1.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 137 | MET | 0 | -0.012 | 0.011 | 17.325 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 138 | LEU | 0 | 0.018 | 0.001 | 19.971 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 139 | ALA | 0 | 0.009 | 0.006 | 22.649 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 140 | GLY | 0 | 0.015 | 0.008 | 24.923 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 141 | VAL | 0 | 0.000 | 0.003 | 21.041 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 142 | ILE | 0 | -0.019 | 0.004 | 24.361 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 143 | LEU | 0 | -0.016 | -0.008 | 27.541 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 144 | ARG | 1 | 0.819 | 0.894 | 25.999 | -0.870 | -0.870 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 145 | GLN | 0 | 0.042 | 0.000 | 24.878 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 146 | PHE | 0 | -0.020 | -0.026 | 29.061 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 147 | LYS | 1 | 0.845 | 0.902 | 31.296 | -0.643 | -0.643 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 148 | CYS | 0 | -0.054 | -0.018 | 29.639 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 149 | ILE | 0 | -0.012 | -0.011 | 32.228 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 150 | ASN | 0 | -0.011 | -0.020 | 34.640 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 151 | ILE | 0 | -0.039 | 0.014 | 33.031 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 152 | ASP | -1 | -0.766 | -0.886 | 35.844 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 153 | PRO | 0 | -0.006 | 0.018 | 35.646 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 154 | TYR | 0 | -0.047 | -0.073 | 36.564 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 155 | ALA | 0 | -0.035 | -0.003 | 33.482 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 156 | ASN | 0 | -0.011 | -0.006 | 29.506 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 157 | ALA | 0 | -0.017 | -0.006 | 27.545 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 158 | PHE | 0 | 0.015 | 0.006 | 27.757 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 159 | ASN | 0 | 0.029 | -0.010 | 27.144 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 160 | ASP | -1 | -0.819 | -0.884 | 25.361 | 0.895 | 0.895 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 161 | GLY | 0 | 0.006 | 0.003 | 27.728 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 162 | ALA | 0 | -0.020 | -0.022 | 31.457 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 163 | ILE | 0 | -0.005 | -0.011 | 28.535 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 164 | PRO | 0 | -0.041 | -0.039 | 33.218 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 165 | ASP | -1 | -0.915 | -0.944 | 35.325 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 166 | GLY | 0 | 0.025 | 0.017 | 32.281 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 167 | HIS | 0 | -0.038 | -0.028 | 30.794 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 168 | TRP | 0 | 0.012 | 0.003 | 29.683 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 169 | MET | 0 | -0.027 | 0.003 | 34.636 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 170 | SER | 0 | -0.033 | -0.009 | 37.352 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 171 | ASP | -1 | -0.761 | -0.847 | 36.251 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 172 | LEU | 0 | -0.050 | -0.025 | 39.561 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 173 | THR | 0 | -0.050 | -0.051 | 39.039 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 174 | ASP | -1 | -0.857 | -0.915 | 42.005 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 175 | MET | 0 | -0.041 | -0.010 | 34.394 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 176 | LYS | 1 | 0.889 | 0.930 | 37.214 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 177 | PRO | 0 | 0.053 | 0.028 | 35.807 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 178 | GLU | -1 | -0.864 | -0.930 | 32.810 | 0.429 | 0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 179 | LEU | 0 | -0.055 | -0.019 | 31.833 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 180 | HIS | 0 | -0.019 | -0.004 | 27.711 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 181 | GLU | -1 | -0.772 | -0.891 | 30.575 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 182 | ARG | 1 | 0.792 | 0.876 | 32.337 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 183 | LYS | 1 | 0.813 | 0.922 | 31.098 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 184 | TRP | 0 | -0.008 | -0.012 | 34.098 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 185 | GLU | 0 | -0.035 | -0.047 | 30.295 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 186 | ILE | 0 | 0.019 | 0.014 | 33.586 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 187 | ASP | -1 | -0.807 | -0.916 | 29.092 | 0.413 | 0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 188 | SER | 0 | 0.011 | 0.005 | 29.519 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 189 | LEU | 0 | -0.001 | 0.001 | 30.605 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 190 | CYS | 0 | -0.088 | -0.024 | 31.435 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 191 | TYR | 0 | -0.020 | -0.031 | 24.353 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 192 | PRO | 0 | 0.043 | 0.029 | 27.480 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 193 | LEU | 0 | -0.027 | -0.005 | 28.902 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 194 | ARG | 1 | 0.851 | 0.941 | 22.998 | -0.676 | -0.676 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 195 | LEU | 0 | 0.018 | 0.009 | 23.110 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 196 | ALA | 0 | 0.019 | 0.008 | 26.579 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 197 | TYR | 0 | -0.015 | -0.034 | 29.494 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 198 | HIS | 0 | 0.025 | 0.014 | 23.162 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 199 | TYR | 0 | -0.006 | -0.031 | 25.191 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 200 | TRP | 0 | -0.012 | -0.001 | 27.470 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 201 | LYS | 1 | 0.792 | 0.888 | 30.344 | -0.476 | -0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 202 | THR | 0 | -0.026 | 0.003 | 24.849 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 203 | THR | 0 | -0.029 | -0.024 | 26.051 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 204 | GLY | 0 | -0.016 | 0.003 | 28.961 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 205 | ASP | -1 | -0.846 | -0.875 | 30.260 | 0.714 | 0.714 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 206 | ALA | 0 | 0.029 | -0.004 | 32.298 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 207 | SER | 0 | -0.063 | -0.042 | 32.474 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 208 | ILE | 0 | 0.028 | 0.006 | 29.505 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 209 | PHE | 0 | -0.029 | -0.010 | 32.898 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 210 | ASN | 0 | 0.046 | 0.018 | 34.667 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 211 | GLU | -1 | -0.764 | -0.908 | 38.222 | 0.366 | 0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 212 | GLU | -1 | -0.836 | -0.886 | 36.060 | 0.532 | 0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 213 | TRP | 0 | 0.011 | 0.023 | 34.951 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 214 | ILE | 0 | -0.032 | -0.011 | 36.854 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 215 | GLN | 0 | -0.030 | 0.003 | 39.649 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 216 | ALA | 0 | 0.049 | 0.036 | 35.599 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 217 | ILE | 0 | -0.007 | -0.014 | 37.563 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 218 | THR | 0 | -0.016 | -0.027 | 39.077 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 219 | ASN | 0 | 0.006 | -0.005 | 39.384 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 220 | VAL | 0 | -0.023 | 0.009 | 36.167 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 221 | LEU | 0 | -0.028 | -0.020 | 39.208 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 222 | LYS | 1 | 0.936 | 0.980 | 42.562 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 223 | THR | 0 | 0.013 | -0.003 | 39.018 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 224 | PHE | 0 | 0.002 | -0.027 | 36.187 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 225 | LYS | 1 | 0.859 | 0.902 | 41.982 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 226 | GLU | -1 | -0.846 | -0.904 | 44.786 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 227 | GLN | 0 | 0.019 | 0.014 | 41.447 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 228 | GLN | 0 | -0.053 | -0.040 | 44.255 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 229 | ARG | 1 | 0.789 | 0.892 | 43.402 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 230 | LYS | 1 | 0.795 | 0.870 | 48.822 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 231 | ASP | -1 | -0.892 | -0.937 | 51.968 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 232 | GLY | 0 | -0.011 | -0.011 | 52.553 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 233 | VAL | 0 | -0.046 | -0.034 | 48.638 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 234 | GLY | 0 | 0.040 | 0.035 | 47.242 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 235 | PRO | 0 | -0.030 | -0.022 | 45.163 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 236 | TYR | 0 | -0.022 | -0.024 | 37.890 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 237 | LYS | 1 | 0.917 | 0.968 | 44.154 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 238 | PHE | 0 | -0.028 | -0.002 | 36.411 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 239 | GLN | 0 | -0.022 | -0.008 | 41.473 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 240 | ARG | 1 | 0.800 | 0.857 | 32.629 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 241 | LYS | 1 | 0.933 | 0.960 | 39.908 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 242 | THR | 0 | -0.006 | -0.006 | 35.925 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 243 | GLU | -1 | -0.881 | -0.939 | 34.723 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 244 | ARG | 1 | 0.814 | 0.904 | 30.102 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 245 | ALA | 0 | 0.021 | -0.001 | 35.912 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 246 | LEU | 0 | -0.020 | -0.001 | 34.561 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 247 | ASP | -1 | -0.778 | -0.869 | 32.424 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 248 | THR | 0 | -0.008 | -0.009 | 35.332 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 249 | VAL | 0 | 0.026 | 0.029 | 39.070 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 250 | SER | 0 | 0.005 | -0.010 | 41.585 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 251 | ASN | 0 | -0.028 | -0.019 | 45.025 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 252 | ASP | -1 | -0.833 | -0.910 | 47.860 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 253 | GLY | 0 | 0.011 | -0.002 | 43.902 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 254 | LEU | 0 | -0.001 | 0.003 | 44.006 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 255 | GLY | 0 | 0.053 | 0.034 | 43.784 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 256 | ALA | 0 | 0.010 | 0.005 | 44.344 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 257 | PRO | 0 | -0.015 | -0.007 | 46.282 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 258 | VAL | 0 | 0.010 | 0.007 | 45.300 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 259 | LYS | 1 | 0.864 | 0.956 | 48.706 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 260 | PRO | 0 | 0.065 | 0.043 | 49.224 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 261 | VAL | 0 | -0.078 | -0.046 | 47.683 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 262 | GLY | 0 | 0.042 | 0.020 | 48.062 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 263 | LEU | 0 | -0.076 | -0.023 | 42.508 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 264 | ILE | 0 | 0.009 | 0.003 | 40.309 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 265 | VAL | 0 | -0.007 | 0.003 | 41.051 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 266 | SER | 0 | -0.016 | -0.015 | 35.428 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 267 | SER | 0 | 0.012 | 0.020 | 38.310 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 268 | PHE | 0 | -0.011 | 0.007 | 33.502 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 269 | ARG | 1 | 0.835 | 0.909 | 31.631 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 270 | PRO | 0 | 0.019 | 0.014 | 27.443 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 271 | SER | 0 | -0.049 | -0.043 | 27.048 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 272 | ASP | -1 | -0.786 | -0.847 | 27.271 | 0.364 | 0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 273 | ASP | -1 | -0.766 | -0.852 | 30.107 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 274 | ALA | 0 | 0.012 | -0.002 | 32.764 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 275 | THR | 0 | -0.075 | -0.048 | 36.450 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 276 | THR | 0 | -0.061 | -0.026 | 37.973 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 277 | LEU | 0 | -0.060 | -0.028 | 40.659 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 278 | GLN | 0 | 0.007 | -0.027 | 40.679 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 279 | PHE | 0 | -0.028 | -0.003 | 40.746 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 280 | LEU | 0 | 0.003 | 0.011 | 33.510 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 281 | VAL | 0 | 0.004 | 0.014 | 37.461 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 282 | PRO | 0 | 0.020 | 0.004 | 32.449 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 283 | SER | 0 | 0.026 | -0.003 | 32.996 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 284 | ASN | 0 | -0.005 | -0.005 | 34.357 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 285 | PHE | 0 | 0.018 | 0.000 | 35.432 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 286 | PHE | 0 | 0.033 | 0.017 | 28.485 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 287 | ALA | 0 | 0.049 | 0.024 | 33.749 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 288 | VAL | 0 | -0.042 | -0.010 | 36.473 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 289 | SER | 0 | -0.046 | -0.058 | 33.793 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 290 | SER | 0 | -0.038 | -0.027 | 33.003 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 291 | LEU | 0 | -0.004 | 0.006 | 34.875 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 292 | ARG | 1 | 0.856 | 0.906 | 38.308 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 293 | LYS | 1 | 0.926 | 0.971 | 30.374 | -0.464 | -0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 294 | ALA | 0 | 0.048 | 0.021 | 36.112 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 295 | ALA | 0 | 0.003 | 0.004 | 37.598 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 296 | GLU | -1 | -0.753 | -0.825 | 37.446 | 0.398 | 0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 297 | ILE | 0 | 0.024 | 0.028 | 34.086 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 298 | LEU | 0 | 0.001 | -0.006 | 38.624 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 299 | GLU | -1 | -0.955 | -0.970 | 41.807 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 300 | LYS | 1 | 0.852 | 0.902 | 40.232 | -0.361 | -0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 301 | VAL | 0 | 0.002 | 0.019 | 37.289 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 302 | ASN | 0 | -0.046 | -0.037 | 39.620 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 303 | LYS | 1 | 0.895 | 0.954 | 42.769 | -0.367 | -0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 304 | LYS | 1 | 0.893 | 0.949 | 44.124 | -0.366 | -0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 305 | THR | 0 | 0.019 | -0.004 | 46.397 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 306 | ALA | 0 | 0.024 | 0.015 | 48.235 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 307 | LEU | 0 | 0.065 | 0.038 | 43.565 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 308 | SER | 0 | -0.023 | -0.030 | 43.581 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 309 | LYS | 1 | 0.817 | 0.886 | 44.686 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 310 | GLU | -1 | -0.788 | -0.867 | 46.247 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 311 | CYS | 0 | -0.038 | -0.012 | 41.342 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 312 | LYS | 1 | 0.882 | 0.944 | 43.089 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 313 | ASP | -1 | -0.824 | -0.902 | 44.614 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 314 | LEU | 0 | -0.003 | 0.007 | 42.726 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 315 | ALA | 0 | 0.006 | 0.003 | 41.411 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 316 | GLN | 0 | -0.009 | -0.002 | 42.768 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 317 | GLU | -1 | -0.805 | -0.854 | 45.791 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 318 | VAL | 0 | 0.031 | 0.014 | 40.792 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 319 | GLU | -1 | -0.772 | -0.864 | 41.938 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 320 | THR | 0 | -0.062 | -0.053 | 43.488 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 321 | ALA | 0 | 0.003 | 0.007 | 45.822 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 322 | LEU | 0 | -0.018 | -0.011 | 39.734 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 323 | LYS | 1 | 0.852 | 0.910 | 43.485 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 324 | LYS | 1 | 0.884 | 0.966 | 45.696 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 325 | TYR | 0 | -0.001 | -0.018 | 46.651 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 326 | ALA | 0 | 0.029 | 0.026 | 41.452 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 327 | VAL | 0 | -0.035 | -0.005 | 42.352 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 328 | TYR | 0 | 0.028 | 0.014 | 43.621 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 329 | ASN | 0 | -0.027 | -0.016 | 45.000 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 330 | HIS | 0 | 0.106 | 0.048 | 42.090 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 331 | PRO | 0 | -0.028 | -0.020 | 45.468 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 332 | LYS | 1 | 0.811 | 0.905 | 40.657 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 333 | TYR | 0 | -0.007 | -0.035 | 39.021 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 334 | GLY | 0 | 0.035 | 0.031 | 42.714 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 335 | LYS | 1 | 0.848 | 0.914 | 44.552 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 336 | ILE | 0 | 0.035 | 0.015 | 39.745 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 337 | TYR | 0 | -0.027 | -0.051 | 37.663 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 338 | ALA | 0 | -0.007 | 0.010 | 39.161 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 339 | PHE | 0 | 0.038 | 0.003 | 32.204 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 340 | GLU | -1 | -0.690 | -0.836 | 37.294 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 341 | VAL | 0 | 0.001 | 0.005 | 39.916 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 342 | ASP | -1 | -0.656 | -0.835 | 43.706 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 343 | GLY | 0 | 0.017 | 0.011 | 46.564 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 344 | PHE | 0 | -0.085 | -0.061 | 49.168 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 345 | GLY | 0 | -0.044 | -0.019 | 49.809 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 346 | ASN | 0 | -0.086 | -0.036 | 46.992 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 347 | HIS | 0 | 0.034 | -0.001 | 43.815 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 348 | HIS | 0 | -0.063 | -0.034 | 38.306 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 349 | LEU | 0 | -0.018 | -0.015 | 39.745 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 350 | MET | 0 | -0.006 | 0.006 | 33.428 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 351 | ASP | -1 | -0.757 | -0.892 | 31.080 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 352 | ASP | -1 | -0.786 | -0.894 | 28.359 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 353 | ALA | 0 | -0.025 | -0.018 | 24.403 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 354 | ASN | 0 | -0.089 | -0.070 | 24.788 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 355 | VAL | 0 | 0.025 | 0.023 | 24.048 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 356 | PRO | 0 | -0.023 | -0.005 | 26.384 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 357 | SER | 0 | 0.070 | 0.032 | 27.684 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 358 | LEU | 0 | -0.029 | -0.035 | 30.134 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 359 | LEU | 0 | -0.029 | -0.015 | 26.563 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 360 | ALA | 0 | 0.030 | 0.013 | 26.455 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 361 | MET | 0 | 0.004 | 0.019 | 28.137 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 362 | PRO | 0 | -0.009 | -0.008 | 29.889 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 363 | TYR | 0 | -0.083 | -0.046 | 21.153 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 364 | LEU | 0 | -0.057 | -0.020 | 26.266 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 365 | GLY | 0 | -0.036 | -0.012 | 28.456 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 366 | ASP | -1 | -0.815 | -0.894 | 31.363 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 367 | VAL | 0 | -0.020 | -0.007 | 33.592 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 368 | ASN | 0 | 0.006 | -0.001 | 33.765 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 369 | VAL | 0 | 0.067 | 0.034 | 30.610 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 370 | ASN | 0 | -0.023 | -0.015 | 33.486 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 371 | ASP | -1 | -0.784 | -0.866 | 36.942 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 372 | PRO | 0 | 0.000 | -0.004 | 38.378 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 373 | ILE | 0 | 0.010 | 0.016 | 40.456 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 374 | TYR | 0 | 0.006 | 0.016 | 30.277 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 375 | GLN | 0 | -0.038 | -0.034 | 33.644 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 376 | ASN | 0 | -0.048 | -0.010 | 36.747 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 377 | THR | 0 | 0.005 | -0.017 | 35.177 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 378 | ARG | 1 | 0.796 | 0.884 | 27.782 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 379 | ARG | 1 | 0.858 | 0.925 | 33.154 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 380 | PHE | 0 | -0.011 | 0.008 | 35.679 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 381 | VAL | 0 | -0.022 | 0.000 | 31.363 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 382 | TRP | 0 | -0.066 | -0.033 | 24.726 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 383 | SER | 0 | 0.003 | -0.009 | 31.894 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 384 | GLU | -1 | -0.855 | -0.939 | 34.794 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 385 | ASP | -1 | -0.819 | -0.865 | 36.327 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 386 | ASN | 0 | -0.030 | -0.017 | 32.363 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 387 | PRO | 0 | 0.001 | -0.008 | 35.189 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 388 | TYR | 0 | 0.018 | 0.007 | 31.291 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 389 | PHE | 0 | -0.012 | 0.007 | 29.319 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 390 | PHE | 0 | 0.004 | -0.002 | 28.289 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 391 | LYS | 1 | 0.900 | 0.937 | 28.661 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 392 | GLY | 0 | -0.010 | -0.006 | 28.207 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 393 | LYS | 1 | 0.822 | 0.890 | 27.417 | 0.442 | 0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 394 | ALA | 0 | -0.036 | -0.008 | 22.069 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 395 | GLY | 0 | 0.019 | 0.004 | 22.441 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 396 | GLU | -1 | -0.891 | -0.951 | 24.494 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 397 | GLY | 0 | 0.041 | -0.005 | 25.017 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 398 | ILE | 0 | -0.031 | -0.006 | 26.250 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 399 | GLY | 0 | 0.024 | 0.011 | 25.779 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 400 | GLY | 0 | 0.060 | 0.021 | 27.473 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 401 | PRO | 0 | -0.058 | -0.030 | 29.872 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 402 | HIS | 1 | 0.848 | 0.948 | 25.695 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 403 | ILE | 0 | -0.021 | -0.019 | 24.924 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 404 | GLY | 0 | 0.023 | 0.025 | 28.391 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 405 | TYR | 0 | -0.004 | -0.015 | 30.134 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 406 | ASP | -1 | -0.844 | -0.918 | 29.395 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 407 | MET | 0 | -0.040 | 0.011 | 23.412 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 408 | VAL | 0 | 0.028 | 0.025 | 23.008 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 409 | TRP | 0 | 0.056 | 0.029 | 21.752 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 410 | PRO | 0 | -0.009 | 0.004 | 17.220 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 411 | MET | 0 | 0.004 | 0.060 | 19.314 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 412 | SER | 0 | -0.011 | -0.004 | 20.698 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 413 | ILE | 0 | 0.040 | 0.016 | 20.346 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 414 | MET | 0 | -0.022 | -0.005 | 16.354 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 415 | MET | 0 | 0.009 | 0.021 | 20.103 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 416 | LYS | 1 | 0.860 | 0.944 | 23.531 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 417 | ALA | 0 | 0.006 | -0.004 | 20.947 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 418 | PHE | 0 | -0.001 | -0.020 | 18.452 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 419 | THR | 0 | -0.068 | -0.042 | 23.465 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 420 | SER | 0 | -0.038 | -0.044 | 25.810 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 421 | GLN | 0 | -0.017 | -0.016 | 27.541 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 422 | ASN | 0 | 0.010 | 0.002 | 28.417 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 423 | ASP | -1 | -0.742 | -0.855 | 25.840 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 424 | ALA | 0 | 0.038 | 0.018 | 25.144 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 425 | GLU | -1 | -0.757 | -0.797 | 25.935 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 426 | ILE | 0 | 0.036 | 0.020 | 21.560 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 427 | LYS | 1 | 0.877 | 0.931 | 21.212 | 0.433 | 0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 428 | THR | 0 | -0.020 | -0.019 | 21.074 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 429 | CYS | 0 | -0.057 | -0.028 | 21.427 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 430 | ILE | 0 | -0.012 | -0.008 | 15.749 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 431 | LYS | 1 | 0.881 | 0.928 | 16.738 | 0.908 | 0.908 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 432 | MET | 0 | 0.040 | 0.045 | 17.715 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 433 | LEU | 0 | -0.008 | 0.009 | 15.325 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 434 | MET | 0 | -0.032 | -0.006 | 12.828 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 435 | ASP | -1 | -0.845 | -0.904 | 13.937 | -1.389 | -1.389 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 436 | THR | 0 | -0.055 | -0.046 | 16.631 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 437 | ASP | -1 | -0.717 | -0.835 | 10.505 | -2.413 | -2.413 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 438 | ALA | 0 | -0.003 | 0.015 | 12.968 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 439 | GLY | 0 | -0.017 | -0.012 | 11.175 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 440 | THR | 0 | -0.049 | -0.039 | 9.652 | -0.524 | -0.524 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 441 | GLY | 0 | 0.013 | -0.003 | 6.608 | -0.533 | -0.533 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 442 | PHE | 0 | -0.017 | -0.023 | 6.391 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 443 | MET | 0 | -0.037 | -0.004 | 9.556 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 444 | HIS | 1 | 0.830 | 0.916 | 12.658 | 0.728 | 0.728 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 445 | GLU | -1 | -0.797 | -0.876 | 16.108 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 446 | SER | 0 | -0.034 | -0.036 | 19.640 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 447 | PHE | 0 | 0.034 | -0.005 | 19.334 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 448 | HIS | 0 | 0.043 | 0.010 | 21.392 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 449 | LYS | 1 | 0.846 | 0.923 | 23.661 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 450 | ASP | -1 | -0.817 | -0.901 | 25.882 | -0.436 | -0.436 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 451 | ASN | 0 | -0.022 | -0.022 | 21.967 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 452 | PRO | 0 | 0.061 | 0.029 | 18.089 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 453 | LYS | 1 | 0.875 | 0.927 | 14.897 | 1.807 | 1.807 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 454 | LYS | 1 | 0.901 | 0.971 | 19.230 | 0.389 | 0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 455 | PHE | 0 | -0.002 | -0.010 | 15.282 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 456 | THR | 0 | -0.033 | -0.031 | 20.219 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 457 | ARG | 1 | 0.874 | 0.906 | 18.058 | -0.518 | -0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 458 | ALA | 0 | -0.010 | 0.003 | 14.308 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 459 | TRP | 0 | -0.042 | -0.015 | 12.105 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 460 | PHE | 0 | 0.043 | 0.026 | 13.932 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 461 | ALA | 0 | 0.054 | 0.028 | 13.162 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 462 | TRP | 0 | 0.036 | 0.008 | 14.053 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 463 | GLN | 0 | 0.022 | -0.018 | 15.225 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 464 | ASN | 0 | 0.004 | -0.007 | 10.083 | -0.473 | -0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 465 | THR | 0 | 0.016 | -0.003 | 11.665 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 466 | LEU | 0 | -0.024 | -0.006 | 13.624 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 467 | PHE | 0 | 0.057 | 0.008 | 10.179 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 468 | GLY | 0 | -0.014 | -0.010 | 11.689 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 469 | GLU | -1 | -0.800 | -0.895 | 12.298 | 0.825 | 0.825 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 470 | LEU | 0 | -0.027 | -0.006 | 15.984 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 471 | ILE | 0 | -0.003 | -0.003 | 12.478 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 472 | LEU | 0 | -0.004 | 0.003 | 14.488 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 473 | LYS | 1 | 0.902 | 0.970 | 16.004 | -0.412 | -0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 474 | LEU | 0 | 0.002 | -0.002 | 18.196 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 475 | VAL | 0 | -0.028 | -0.018 | 14.990 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 476 | ASN | 0 | 0.019 | 0.013 | 18.393 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 477 | GLU | -1 | -0.927 | -0.970 | 21.037 | 0.295 | 0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 478 | GLY | 0 | 0.011 | 0.013 | 22.263 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 479 | LYS | 1 | 0.833 | 0.904 | 21.838 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 480 | VAL | 0 | 0.044 | 0.009 | 16.903 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 481 | ASP | -1 | -0.866 | -0.950 | 18.933 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 482 | LEU | 0 | -0.053 | -0.002 | 21.539 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 483 | LEU | 0 | 0.033 | 0.028 | 15.624 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 484 | ASN | 0 | -0.024 | -0.012 | 16.205 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 485 | SER | 0 | -0.025 | -0.006 | 18.271 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 486 | ILE | 0 | -0.062 | -0.038 | 17.048 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 487 | GLN | -1 | -0.899 | -0.928 | 16.608 | -1.434 | -1.434 | 0.000 | 0.000 | 0.000 | 0.000 |