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: ZL63N
Calculation Name: 3FVC-A-Xray547
Preferred Name:
Target Type:
Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose
Ligand 3-letter code: NAG
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 3FVC
Chain ID: A
UniProt ID: P03188
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 | 577 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -9355659.231653 |
|---|---|
| FMO2-HF: Nuclear repulsion | 9121005.201061 |
| FMO2-HF: Total energy | -234654.030593 |
| FMO2-MP2: Total energy | -235331.884967 |
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:GLN)
Summations of interaction energy for
fragment #1(A:42:GLN)
| 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. |
| -44.463 | -42.055 | 0.087 | -1.377 | -1.116 | -0.008 |
Interaction energy analysis for fragmet #1(A:42:GLN)
| 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 | THR | 0 | -0.009 | -0.009 | 3.035 | -13.677 | -11.267 | 0.088 | -1.376 | -1.121 | -0.008 |
| 411 | A | 512 | LYS | 1 | 0.907 | 0.927 | 5.136 | 32.650 | 32.648 | -0.001 | -0.001 | 0.005 | 0.000 |
| 4 | A | 45 | SER | 0 | -0.026 | -0.004 | 5.474 | 3.964 | 3.964 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 46 | PHE | 0 | 0.040 | 0.008 | 9.069 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 47 | PRO | 0 | -0.020 | -0.002 | 12.131 | 1.225 | 1.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 48 | PHE | 0 | 0.043 | 0.026 | 15.016 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 49 | ARG | 1 | 0.794 | 0.905 | 13.860 | 19.318 | 19.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 50 | VAL | 0 | 0.013 | 0.009 | 18.432 | 0.471 | 0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 51 | CYS | 0 | -0.049 | -0.023 | 16.082 | 0.621 | 0.621 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 52 | GLU | -1 | -0.897 | -0.951 | 21.352 | -10.783 | -10.783 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 53 | LEU | 0 | -0.024 | -0.007 | 23.264 | 0.457 | 0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 54 | SER | 0 | 0.022 | 0.015 | 22.802 | -0.518 | -0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 55 | SER | 0 | -0.025 | -0.019 | 24.216 | 0.626 | 0.626 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 56 | HIS | 0 | -0.069 | -0.051 | 25.643 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 57 | GLY | 0 | -0.018 | 0.008 | 22.212 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 58 | ASP | -1 | -0.830 | -0.890 | 18.981 | -15.112 | -15.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 59 | LEU | 0 | -0.044 | -0.043 | 21.566 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 60 | PHE | 0 | 0.016 | 0.014 | 17.837 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 61 | ARG | 1 | 0.987 | 0.989 | 21.477 | 12.011 | 12.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 62 | PHE | 0 | 0.002 | 0.009 | 18.534 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 63 | SER | 0 | -0.052 | -0.037 | 21.960 | 0.411 | 0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 64 | SER | 0 | 0.024 | 0.004 | 23.808 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 65 | ASP | -1 | -0.887 | -0.931 | 24.383 | -11.021 | -11.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 66 | ILE | 0 | -0.024 | -0.008 | 18.444 | -0.382 | -0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 67 | GLN | 0 | -0.005 | 0.005 | 21.396 | 0.584 | 0.584 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 68 | CYS | 0 | -0.065 | -0.036 | 16.659 | -1.097 | -1.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 69 | PRO | 0 | 0.027 | 0.010 | 17.462 | 0.425 | 0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 70 | SER | 0 | -0.007 | -0.005 | 20.800 | 0.397 | 0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 71 | PHE | 0 | 0.049 | 0.025 | 23.009 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 72 | GLY | 0 | 0.038 | 0.032 | 24.231 | 0.396 | 0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 73 | THR | 0 | -0.052 | -0.041 | 26.542 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 74 | ARG | 1 | 0.892 | 0.928 | 29.407 | 9.749 | 9.749 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 75 | GLU | -1 | -0.785 | -0.833 | 29.228 | -9.741 | -9.741 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 76 | ASN | 0 | 0.009 | 0.002 | 33.158 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 77 | HIS | 0 | -0.002 | -0.019 | 33.068 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 78 | THR | 0 | 0.001 | 0.005 | 38.246 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 79 | GLU | -1 | -0.820 | -0.890 | 42.211 | -6.795 | -6.795 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 80 | GLY | 0 | 0.028 | 0.000 | 44.701 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 81 | LEU | 0 | 0.012 | 0.045 | 47.838 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 82 | LEU | 0 | -0.011 | -0.003 | 45.964 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 83 | MET | 0 | -0.036 | 0.003 | 49.770 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 84 | VAL | 0 | -0.027 | -0.002 | 49.394 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 85 | PHE | 0 | 0.026 | -0.005 | 52.098 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 86 | LYS | 1 | 0.940 | 0.978 | 53.123 | 5.359 | 5.359 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 87 | ASP | -1 | -0.701 | -0.865 | 54.645 | -5.426 | -5.426 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 88 | ASN | 0 | -0.086 | -0.042 | 57.143 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 89 | ILE | 0 | -0.012 | -0.006 | 57.863 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 90 | ILE | 0 | -0.010 | 0.005 | 61.115 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 91 | PRO | 0 | -0.014 | -0.003 | 64.450 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 92 | TYR | 0 | 0.042 | 0.019 | 67.593 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 93 | SER | 0 | 0.010 | -0.002 | 70.170 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 94 | PHE | 0 | -0.011 | 0.003 | 72.700 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 95 | LYS | 1 | 0.981 | 0.975 | 76.242 | 3.917 | 3.917 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 96 | VAL | 0 | -0.018 | -0.013 | 79.772 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 97 | ARG | 1 | 0.813 | 0.884 | 82.212 | 3.559 | 3.559 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 98 | SER | 0 | -0.024 | -0.007 | 85.921 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 99 | TYR | 0 | -0.007 | -0.038 | 87.672 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 100 | THR | 0 | -0.036 | -0.015 | 91.255 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 101 | LYS | 1 | 0.820 | 0.899 | 93.357 | 3.194 | 3.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 102 | ILE | 0 | -0.009 | 0.001 | 93.130 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 103 | VAL | 0 | 0.006 | 0.001 | 96.640 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 104 | THR | 0 | -0.026 | -0.014 | 98.468 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 105 | ASN | 0 | -0.008 | -0.008 | 100.383 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 106 | ILE | 0 | -0.006 | -0.001 | 102.217 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 107 | LEU | 0 | -0.029 | -0.013 | 104.382 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 108 | ILE | 0 | -0.008 | -0.009 | 106.382 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 109 | TYR | 0 | -0.009 | -0.008 | 108.783 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 110 | ASN | 0 | -0.040 | -0.034 | 111.452 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 111 | GLY | 0 | 0.051 | 0.014 | 114.047 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 112 | HIS | 0 | -0.104 | -0.066 | 115.158 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 113 | ARG | 1 | 0.915 | 0.952 | 114.872 | 2.743 | 2.743 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 114 | ALA | 0 | 0.012 | 0.009 | 110.381 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 115 | ASP | -1 | -0.787 | -0.864 | 110.442 | -2.823 | -2.823 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 116 | SER | 0 | -0.053 | -0.039 | 107.066 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 117 | VAL | 0 | 0.021 | 0.019 | 102.611 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 118 | THR | 0 | -0.021 | -0.012 | 104.006 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 119 | ASN | 0 | 0.007 | -0.002 | 100.832 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 120 | ARG | 1 | 0.873 | 0.928 | 94.732 | 3.336 | 3.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 121 | HIS | 0 | -0.038 | -0.003 | 97.569 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 122 | GLU | -1 | -0.876 | -0.945 | 93.129 | -3.396 | -3.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 123 | GLU | -1 | -0.868 | -0.916 | 95.674 | -3.345 | -3.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 124 | LYS | 1 | 0.895 | 0.946 | 89.928 | 3.508 | 3.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 125 | PHE | 0 | 0.035 | 0.010 | 94.295 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 126 | SER | 0 | -0.037 | -0.037 | 92.347 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 127 | VAL | 0 | -0.046 | -0.023 | 93.957 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 128 | ASP | -1 | -0.801 | -0.896 | 94.992 | -3.266 | -3.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 129 | SER | 0 | -0.029 | -0.044 | 95.509 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 130 | TYR | 0 | -0.051 | -0.007 | 96.802 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 131 | GLU | -1 | -0.730 | -0.871 | 98.844 | -3.140 | -3.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 132 | THR | 0 | 0.009 | 0.008 | 93.569 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 133 | ASP | -1 | -0.820 | -0.899 | 95.076 | -3.288 | -3.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 134 | GLN | 0 | -0.005 | 0.025 | 96.624 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 135 | MET | 0 | -0.026 | -0.013 | 94.773 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 136 | ASP | -1 | -0.740 | -0.835 | 91.621 | -3.498 | -3.498 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 137 | THR | 0 | -0.052 | -0.039 | 93.881 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 138 | ILE | 0 | 0.009 | -0.009 | 96.626 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 139 | TYR | 0 | -0.036 | -0.034 | 91.793 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 140 | GLN | 0 | -0.060 | -0.043 | 97.881 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 141 | CYS | 0 | -0.037 | 0.010 | 97.179 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 142 | TYR | 0 | 0.019 | 0.016 | 101.258 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 143 | ASN | 0 | 0.035 | 0.020 | 102.664 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 144 | ALA | 0 | 0.039 | 0.011 | 104.600 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 145 | VAL | 0 | 0.005 | 0.004 | 100.441 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 146 | LYS | 1 | 0.943 | 0.966 | 103.089 | 2.995 | 2.995 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 147 | MET | 0 | 0.008 | 0.019 | 101.011 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 148 | THR | 0 | 0.006 | -0.010 | 103.115 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 149 | LYS | 1 | 0.819 | 0.901 | 100.471 | 3.116 | 3.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 150 | ASP | -1 | -0.813 | -0.900 | 103.889 | -3.077 | -3.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 151 | GLY | 0 | 0.015 | 0.016 | 106.014 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 152 | LEU | 0 | 0.006 | 0.011 | 108.285 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 153 | THR | 0 | 0.007 | -0.001 | 107.497 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 154 | ARG | 1 | 0.936 | 0.964 | 103.805 | 3.077 | 3.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 155 | VAL | 0 | -0.017 | -0.016 | 106.327 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 156 | TYR | 0 | 0.023 | 0.023 | 102.055 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 157 | VAL | 0 | 0.008 | -0.004 | 105.583 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 158 | ASP | -1 | -0.781 | -0.886 | 104.716 | -3.038 | -3.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 159 | ARG | 1 | 0.932 | 0.954 | 106.415 | 2.941 | 2.941 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 160 | ASP | -1 | -0.846 | -0.907 | 108.700 | -2.901 | -2.901 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 161 | GLY | 0 | -0.010 | 0.012 | 110.300 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 162 | VAL | 0 | -0.007 | -0.012 | 112.009 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 163 | ASN | 0 | 0.007 | -0.010 | 107.714 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 164 | ILE | 0 | -0.011 | -0.007 | 108.436 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 165 | THR | 0 | 0.012 | 0.010 | 104.781 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 166 | VAL | 0 | -0.027 | -0.008 | 102.366 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 167 | ASN | 0 | -0.010 | -0.008 | 101.614 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 168 | LEU | 0 | 0.001 | 0.002 | 95.647 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 169 | LYS | 1 | 0.918 | 0.953 | 97.335 | 3.168 | 3.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 170 | PRO | 0 | 0.017 | 0.005 | 92.317 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 171 | THR | 0 | -0.036 | -0.013 | 92.144 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 172 | GLY | 0 | 0.011 | 0.006 | 90.254 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 173 | GLY | 0 | 0.005 | -0.007 | 86.530 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 174 | LEU | 0 | 0.009 | 0.008 | 80.751 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 175 | ALA | 0 | 0.045 | 0.020 | 80.514 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 176 | ASN | 0 | -0.025 | -0.028 | 77.368 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 177 | GLY | 0 | 0.004 | 0.028 | 79.287 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 178 | VAL | 0 | -0.046 | -0.030 | 81.232 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 179 | ARG | 1 | 0.935 | 0.979 | 81.833 | 3.814 | 3.814 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 180 | ARG | 1 | 0.967 | 0.971 | 85.386 | 3.640 | 3.640 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 181 | TYR | 0 | -0.003 | 0.001 | 88.967 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 182 | ALA | 0 | 0.025 | 0.019 | 93.281 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 183 | SER | 0 | 0.051 | 0.024 | 96.046 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 184 | GLN | 0 | -0.050 | -0.022 | 99.103 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 185 | THR | 0 | -0.044 | -0.017 | 96.677 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 186 | GLU | -1 | -0.959 | -0.964 | 99.030 | -3.044 | -3.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 187 | LEU | 0 | 0.000 | -0.002 | 99.584 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 188 | TYR | 0 | -0.052 | -0.024 | 102.534 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 189 | ASP | -1 | -0.878 | -0.952 | 104.731 | -3.037 | -3.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 190 | ALA | 0 | 0.033 | 0.021 | 106.841 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 191 | PRO | 0 | 0.093 | 0.051 | 110.419 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 192 | GLY | 0 | -0.045 | -0.022 | 112.664 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 193 | ARG | 1 | 0.922 | 0.953 | 115.595 | 2.649 | 2.649 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 194 | VAL | 0 | -0.019 | -0.009 | 118.390 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 195 | GLU | -1 | -0.782 | -0.863 | 118.468 | -2.680 | -2.680 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 196 | ALA | 0 | 0.005 | 0.006 | 116.900 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 197 | THR | 0 | -0.085 | -0.048 | 116.692 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 198 | TYR | 0 | 0.033 | 0.012 | 109.497 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 199 | ARG | 1 | 0.902 | 0.946 | 112.184 | 2.782 | 2.782 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 200 | THR | 0 | 0.013 | 0.012 | 108.005 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 201 | ARG | 1 | 0.773 | 0.905 | 107.172 | 2.897 | 2.897 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 202 | THR | 0 | 0.000 | -0.015 | 104.709 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 203 | THR | 0 | -0.077 | -0.046 | 101.778 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 204 | VAL | 0 | -0.029 | -0.023 | 101.043 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 205 | ASN | 0 | 0.047 | 0.028 | 96.026 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 207 | LEU | 0 | 0.003 | -0.010 | 91.063 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 208 | ILE | 0 | 0.032 | 0.028 | 89.777 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 209 | THR | 0 | -0.046 | -0.033 | 85.189 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 210 | ASP | -1 | -0.800 | -0.852 | 84.761 | -3.656 | -3.656 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 211 | MET | 0 | -0.059 | -0.031 | 80.836 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 212 | MET | 0 | -0.023 | -0.001 | 75.006 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 213 | ALA | 0 | 0.021 | 0.027 | 76.865 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 214 | LYS | 1 | 0.906 | 0.947 | 70.648 | 4.342 | 4.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 215 | SER | 0 | 0.029 | -0.005 | 71.716 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 216 | ASN | 0 | 0.040 | 0.012 | 66.074 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 217 | SER | 0 | -0.042 | 0.000 | 64.763 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 218 | PRO | 0 | -0.029 | -0.031 | 65.995 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 219 | PHE | 0 | -0.032 | -0.032 | 68.265 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 220 | ASP | -1 | -0.797 | -0.899 | 70.894 | -4.373 | -4.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 221 | PHE | 0 | -0.006 | 0.024 | 70.930 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 222 | PHE | 0 | -0.051 | -0.014 | 73.799 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 223 | VAL | 0 | 0.052 | 0.030 | 73.465 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 224 | THR | 0 | -0.031 | -0.035 | 76.265 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 225 | THR | 0 | -0.012 | -0.036 | 77.145 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 226 | THR | 0 | -0.043 | -0.040 | 78.220 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 227 | GLY | 0 | 0.021 | 0.024 | 77.805 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 228 | GLN | 0 | -0.026 | 0.013 | 78.873 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 229 | THR | 0 | 0.039 | 0.017 | 77.463 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 230 | VAL | 0 | -0.040 | -0.021 | 78.744 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 231 | GLU | -1 | -0.851 | -0.930 | 77.297 | -4.169 | -4.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 232 | MET | 0 | -0.039 | -0.018 | 77.757 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 233 | SER | 0 | 0.013 | 0.000 | 74.393 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 234 | PRO | 0 | -0.048 | -0.025 | 74.444 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 235 | PHE | 0 | -0.026 | -0.012 | 71.827 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 236 | TYR | 0 | -0.010 | 0.005 | 77.115 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 237 | ASP | -1 | -0.860 | -0.939 | 79.443 | -3.891 | -3.891 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 238 | GLY | 0 | 0.019 | 0.012 | 82.394 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 239 | LYS | 1 | 0.928 | 0.954 | 83.035 | 3.695 | 3.695 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 240 | ASN | 0 | -0.036 | 0.001 | 77.076 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 241 | LYS | 1 | 0.927 | 0.946 | 73.887 | 4.169 | 4.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 242 | GLU | -1 | -0.824 | -0.866 | 73.245 | -4.410 | -4.410 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 243 | THR | 0 | -0.037 | -0.020 | 73.057 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 244 | PHE | 0 | 0.021 | -0.024 | 76.127 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 245 | HIS | 0 | -0.006 | 0.008 | 75.645 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 246 | GLU | -1 | -0.809 | -0.873 | 80.966 | -3.786 | -3.786 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 247 | ARG | 1 | 0.847 | 0.908 | 84.057 | 3.508 | 3.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 248 | ALA | 0 | 0.009 | -0.004 | 86.971 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 249 | ASP | -1 | -0.849 | -0.911 | 87.915 | -3.488 | -3.488 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 250 | SER | 0 | 0.001 | 0.010 | 87.998 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 251 | PHE | 0 | 0.013 | 0.005 | 83.521 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 252 | HIS | 0 | -0.007 | -0.004 | 88.089 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 253 | VAL | 0 | 0.012 | 0.001 | 85.681 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 254 | ARG | 1 | 0.850 | 0.927 | 88.157 | 3.405 | 3.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 255 | THR | 0 | 0.035 | -0.006 | 88.656 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 256 | ASN | 0 | -0.010 | -0.008 | 89.709 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 257 | TYR | 0 | -0.019 | -0.030 | 89.819 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 258 | LYS | 1 | 0.878 | 0.929 | 90.587 | 3.343 | 3.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 259 | ILE | 0 | 0.000 | 0.009 | 87.917 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 260 | VAL | 0 | -0.032 | 0.010 | 90.526 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 261 | ASP | -1 | -0.835 | -0.902 | 87.499 | -3.625 | -3.625 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 262 | TYR | 0 | 0.037 | 0.016 | 90.526 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 263 | ASP | -1 | -0.899 | -0.951 | 91.610 | -3.382 | -3.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 264 | ASN | 0 | -0.102 | -0.057 | 90.898 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 265 | ARG | 1 | 0.898 | 0.943 | 94.192 | 3.273 | 3.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 266 | GLY | 0 | -0.008 | 0.007 | 97.038 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 267 | THR | 0 | -0.024 | 0.007 | 93.745 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 268 | ASN | 0 | 0.009 | -0.004 | 96.275 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 269 | PRO | 0 | -0.003 | 0.006 | 90.551 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 270 | GLN | 0 | 0.000 | -0.014 | 86.186 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 271 | GLY | 0 | -0.004 | 0.012 | 89.874 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 272 | GLU | -1 | -0.858 | -0.924 | 84.944 | -3.767 | -3.767 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 273 | ARG | 1 | 0.848 | 0.925 | 80.062 | 3.931 | 3.931 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 274 | ARG | 1 | 0.826 | 0.908 | 84.597 | 3.646 | 3.646 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 275 | ALA | 0 | 0.023 | 0.028 | 83.508 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 276 | PHE | 0 | -0.007 | -0.020 | 85.439 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 277 | LEU | 0 | -0.003 | -0.002 | 83.748 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 278 | ASP | -1 | -0.832 | -0.880 | 87.651 | -3.451 | -3.451 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 279 | LYS | 1 | 0.853 | 0.904 | 83.381 | 3.764 | 3.764 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 280 | GLY | 0 | -0.005 | 0.013 | 88.470 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 281 | THR | 0 | -0.013 | -0.028 | 89.245 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 282 | TYR | 0 | -0.021 | -0.026 | 83.750 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 283 | THR | 0 | 0.026 | 0.025 | 89.661 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 284 | LEU | 0 | -0.028 | -0.022 | 82.358 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 285 | SER | 0 | 0.021 | 0.007 | 86.120 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 286 | TRP | 0 | -0.020 | -0.035 | 79.992 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 287 | LYS | 1 | 0.874 | 0.936 | 80.210 | 3.942 | 3.942 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 288 | LEU | 0 | -0.027 | -0.007 | 80.054 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 289 | GLU | -1 | -0.785 | -0.879 | 76.567 | -4.005 | -4.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 290 | ASN | 0 | 0.021 | 0.001 | 75.565 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 291 | ARG | 1 | 0.904 | 0.932 | 67.842 | 4.484 | 4.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 292 | THR | 0 | -0.032 | -0.025 | 70.317 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 293 | ALA | 0 | -0.011 | 0.014 | 70.420 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 294 | TYR | 0 | -0.036 | -0.010 | 64.117 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 295 | CYS | 0 | -0.045 | -0.011 | 63.428 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 296 | PRO | 0 | -0.010 | -0.012 | 61.154 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 297 | LEU | 0 | 0.021 | 0.014 | 56.926 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 298 | GLN | 0 | -0.009 | -0.019 | 58.357 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 299 | HIS | 0 | 0.058 | 0.024 | 56.128 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 300 | TRP | 0 | -0.108 | -0.050 | 47.681 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 301 | GLN | 0 | 0.027 | 0.007 | 50.322 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 302 | THR | 0 | -0.018 | -0.007 | 52.776 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 303 | PHE | 0 | -0.006 | -0.008 | 48.124 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 304 | ASP | -1 | -0.820 | -0.903 | 50.209 | -5.734 | -5.734 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 305 | SER | 0 | -0.071 | -0.047 | 45.819 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 306 | THR | 0 | -0.068 | -0.043 | 44.127 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 307 | ILE | 0 | 0.003 | -0.009 | 39.028 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 308 | ALA | 0 | 0.009 | 0.019 | 41.155 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 309 | THR | 0 | -0.061 | -0.031 | 35.869 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 310 | GLU | -1 | -0.909 | -0.958 | 38.059 | -7.358 | -7.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 311 | THR | 0 | -0.067 | -0.043 | 33.943 | -0.344 | -0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 312 | GLY | 0 | -0.009 | -0.011 | 34.218 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 313 | LYS | 1 | 0.925 | 0.965 | 31.063 | 9.599 | 9.599 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 314 | SER | 0 | 0.010 | 0.007 | 37.296 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 315 | ILE | 0 | -0.004 | 0.016 | 38.446 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 316 | HIS | 0 | 0.018 | 0.004 | 34.502 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 317 | PHE | 0 | 0.050 | 0.013 | 39.430 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 318 | VAL | 0 | -0.042 | -0.025 | 38.042 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 319 | THR | 0 | 0.001 | 0.001 | 40.858 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 320 | ASP | -1 | -0.876 | -0.945 | 39.676 | -7.556 | -7.556 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 321 | GLU | -1 | -0.791 | -0.873 | 41.996 | -6.279 | -6.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 322 | GLY | 0 | 0.001 | -0.005 | 45.218 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 323 | THR | 0 | -0.046 | 0.002 | 40.883 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 324 | SER | 0 | -0.021 | -0.037 | 40.936 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 325 | SER | 0 | -0.002 | -0.019 | 38.672 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 326 | PHE | 0 | -0.018 | -0.002 | 40.891 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 327 | VAL | 0 | 0.027 | 0.024 | 38.439 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 328 | THR | 0 | -0.023 | -0.020 | 41.188 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 329 | ASN | 0 | -0.025 | -0.024 | 41.485 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 330 | THR | 0 | 0.073 | 0.021 | 42.850 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 331 | THR | 0 | -0.025 | 0.002 | 40.067 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 332 | VAL | 0 | 0.017 | 0.006 | 42.433 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 333 | GLY | 0 | -0.043 | -0.016 | 44.866 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 334 | ILE | 0 | -0.045 | -0.011 | 47.756 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 335 | GLU | -1 | -0.882 | -0.953 | 49.926 | -6.082 | -6.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 336 | LEU | 0 | 0.002 | -0.021 | 53.106 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 337 | PRO | 0 | -0.030 | 0.002 | 56.780 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 338 | ASP | -1 | -0.863 | -0.924 | 58.637 | -5.069 | -5.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 339 | ALA | 0 | -0.093 | -0.065 | 61.861 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 340 | PHE | 0 | 0.004 | -0.015 | 56.783 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 341 | LYS | 1 | 0.974 | 1.001 | 61.577 | 4.668 | 4.668 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 343 | ILE | 0 | 0.038 | 0.013 | 58.516 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 344 | GLU | -1 | -0.938 | -0.959 | 61.774 | -4.801 | -4.801 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 345 | GLU | -1 | -0.926 | -0.957 | 62.669 | -4.593 | -4.593 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 346 | GLN | 0 | 0.013 | -0.007 | 59.997 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 347 | VAL | 0 | 0.015 | 0.002 | 56.941 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 348 | ASN | 0 | -0.004 | -0.006 | 59.053 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 349 | LYS | 1 | 0.978 | 1.003 | 61.231 | 4.717 | 4.717 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 350 | THR | 0 | 0.005 | -0.007 | 57.085 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 351 | MET | 0 | -0.031 | -0.018 | 52.887 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 352 | HIS | 0 | -0.068 | -0.015 | 57.659 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 353 | GLU | -1 | -0.914 | -0.971 | 60.217 | -4.969 | -4.969 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 354 | LYS | 1 | 0.837 | 0.903 | 54.577 | 5.568 | 5.568 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 355 | TYR | 0 | -0.046 | -0.023 | 55.320 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 356 | GLU | -1 | -0.888 | -0.953 | 56.909 | -4.858 | -4.858 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 357 | ALA | 0 | -0.038 | -0.017 | 57.558 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 358 | VAL | 0 | -0.014 | -0.009 | 52.000 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 359 | GLN | 0 | 0.014 | 0.006 | 54.615 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 360 | ASP | -1 | -0.883 | -0.932 | 56.218 | -5.326 | -5.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 361 | ARG | 1 | 0.794 | 0.883 | 51.162 | 5.537 | 5.537 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 362 | TYR | 0 | -0.044 | -0.026 | 46.702 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 363 | THR | 0 | -0.002 | 0.009 | 52.100 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 364 | LYS | 1 | 0.888 | 0.950 | 52.228 | 5.247 | 5.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 365 | GLY | 0 | 0.025 | 0.022 | 50.295 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 366 | GLN | 0 | -0.011 | -0.012 | 49.729 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 367 | GLU | -1 | -0.867 | -0.940 | 53.293 | -5.358 | -5.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 368 | ALA | 0 | -0.044 | -0.018 | 56.641 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 369 | ILE | 0 | -0.018 | -0.007 | 54.548 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 370 | THR | 0 | -0.019 | -0.011 | 51.130 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 371 | TYR | 0 | 0.009 | -0.014 | 52.272 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 372 | PHE | 0 | 0.059 | 0.035 | 46.525 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 373 | ILE | 0 | -0.006 | 0.011 | 48.724 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 374 | THR | 0 | -0.010 | 0.012 | 44.607 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 375 | SER | 0 | 0.004 | -0.016 | 42.064 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 376 | GLY | 0 | -0.005 | 0.008 | 44.849 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 377 | GLY | 0 | 0.047 | 0.030 | 46.245 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 378 | LEU | 0 | -0.023 | -0.004 | 47.333 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 379 | LEU | 0 | -0.004 | 0.003 | 49.688 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 380 | LEU | 0 | -0.010 | -0.007 | 46.005 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 381 | ALA | 0 | 0.004 | -0.006 | 50.715 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 382 | TRP | 0 | 0.020 | 0.001 | 45.066 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 383 | LEU | 0 | 0.018 | 0.013 | 51.162 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 384 | PRO | 0 | -0.019 | 0.011 | 47.296 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 385 | LEU | 0 | 0.012 | -0.006 | 48.195 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 386 | THR | 0 | -0.015 | -0.009 | 46.986 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 387 | PRO | 0 | 0.012 | 0.009 | 45.653 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 388 | ARG | 1 | 0.903 | 0.956 | 48.888 | 5.461 | 5.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 389 | SER | 0 | -0.046 | -0.044 | 50.274 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 390 | LEU | -1 | -0.934 | -0.945 | 46.740 | -5.838 | -5.838 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 448 | LYS | 2 | 1.774 | 1.876 | 57.963 | 10.459 | 10.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 449 | SER | 0 | 0.099 | 0.055 | 57.651 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 450 | LEU | 0 | -0.033 | -0.031 | 53.247 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 451 | GLY | 0 | -0.049 | -0.008 | 52.911 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 452 | THR | 0 | -0.041 | -0.034 | 50.889 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 453 | LEU | 0 | 0.000 | 0.008 | 46.183 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 454 | ASN | 0 | -0.022 | -0.017 | 49.371 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 455 | ASN | 0 | 0.019 | 0.003 | 42.457 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 456 | PRO | 0 | 0.049 | 0.020 | 44.983 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 457 | ALA | 0 | 0.044 | 0.025 | 41.252 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 458 | THR | 0 | -0.024 | -0.011 | 40.157 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 459 | VAL | 0 | 0.032 | 0.013 | 39.484 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 460 | GLN | 0 | 0.041 | 0.023 | 40.041 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 461 | ILE | 0 | -0.021 | -0.002 | 35.017 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 462 | GLN | 0 | -0.097 | -0.053 | 34.255 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 463 | PHE | 0 | 0.041 | 0.039 | 35.176 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 464 | ALA | 0 | 0.030 | 0.009 | 34.016 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 465 | TYR | 0 | -0.015 | -0.008 | 26.769 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 466 | ASP | -1 | -0.833 | -0.923 | 30.707 | -9.054 | -9.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 467 | SER | 0 | -0.039 | -0.005 | 32.480 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 468 | LEU | 0 | 0.030 | 0.006 | 28.270 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 469 | ARG | 1 | 0.815 | 0.878 | 26.995 | 9.734 | 9.734 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 470 | ARG | 1 | 0.908 | 0.950 | 27.118 | 8.316 | 8.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 471 | GLN | 0 | -0.036 | -0.008 | 28.392 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 472 | ILE | 0 | 0.034 | 0.019 | 22.211 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 473 | ASN | 0 | -0.002 | -0.011 | 23.354 | -0.662 | -0.662 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 474 | ARG | 1 | 0.936 | 0.972 | 24.217 | 8.922 | 8.922 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 475 | MET | 0 | 0.053 | 0.048 | 19.062 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 476 | LEU | 0 | 0.036 | -0.004 | 18.573 | -0.463 | -0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 477 | GLY | 0 | -0.004 | 0.004 | 20.077 | -0.445 | -0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 478 | ASP | -1 | -0.908 | -0.954 | 22.333 | -11.003 | -11.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 479 | LEU | 0 | -0.011 | 0.003 | 15.447 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 480 | ALA | 0 | -0.003 | 0.001 | 17.782 | -0.470 | -0.470 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 481 | ARG | 1 | 0.876 | 0.928 | 18.850 | 11.052 | 11.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 482 | ALA | 0 | 0.027 | 0.012 | 19.970 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 483 | TRP | 0 | 0.027 | 0.013 | 10.266 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 485 | LEU | 0 | -0.001 | -0.006 | 18.575 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 486 | GLU | -1 | -0.780 | -0.864 | 16.005 | -14.615 | -14.615 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 487 | GLN | 0 | 0.005 | 0.000 | 12.070 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 488 | LYS | 1 | 0.918 | 0.961 | 16.247 | 11.473 | 11.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 489 | ARG | 1 | 0.861 | 0.922 | 18.904 | 13.365 | 13.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 490 | GLN | 0 | 0.008 | -0.017 | 14.486 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 491 | ASN | 0 | -0.023 | -0.004 | 17.156 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 492 | MET | 0 | 0.011 | 0.010 | 18.467 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 493 | VAL | 0 | 0.053 | 0.014 | 18.093 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 494 | LEU | 0 | 0.020 | 0.013 | 13.790 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 495 | ARG | 1 | 0.889 | 0.947 | 18.128 | 12.337 | 12.337 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 496 | GLU | -1 | -0.855 | -0.907 | 21.579 | -11.084 | -11.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 497 | LEU | 0 | 0.035 | 0.011 | 17.340 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 498 | THR | 0 | -0.030 | -0.014 | 18.845 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 499 | LYS | 1 | 0.748 | 0.846 | 21.046 | 12.069 | 12.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 500 | ILE | 0 | -0.035 | 0.005 | 22.657 | 0.440 | 0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 501 | ASN | 0 | 0.004 | 0.002 | 19.301 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 502 | PRO | 0 | 0.025 | 0.019 | 19.744 | -0.631 | -0.631 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 503 | THR | 0 | 0.010 | 0.012 | 16.523 | -0.658 | -0.658 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 504 | THR | 0 | 0.024 | -0.003 | 14.611 | -1.155 | -1.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 505 | VAL | 0 | 0.013 | 0.011 | 13.494 | -1.689 | -1.689 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 506 | MET | 0 | -0.007 | -0.008 | 13.596 | -0.902 | -0.902 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 507 | SER | 0 | 0.016 | 0.007 | 10.906 | -1.536 | -1.536 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 508 | SER | 0 | -0.036 | -0.014 | 9.205 | -2.942 | -2.942 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 509 | ILE | 0 | -0.057 | -0.024 | 8.939 | -2.042 | -2.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 510 | TYR | 0 | -0.024 | -0.011 | 9.263 | -0.972 | -0.972 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 511 | GLY | 0 | 0.017 | 0.024 | 5.181 | -3.468 | -3.468 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 513 | ALA | 0 | -0.008 | 0.012 | 7.975 | 2.080 | 2.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 514 | VAL | 0 | -0.016 | -0.002 | 11.355 | 0.728 | 0.728 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 515 | ALA | 0 | 0.067 | 0.031 | 14.290 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 516 | ALA | 0 | 0.002 | 0.002 | 17.832 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 517 | LYS | 1 | 0.948 | 0.982 | 19.869 | 11.195 | 11.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 518 | ARG | 1 | 0.969 | 0.987 | 23.330 | 11.219 | 11.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 519 | LEU | 0 | -0.036 | -0.024 | 25.125 | 0.446 | 0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 520 | GLY | 0 | 0.027 | 0.015 | 28.109 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 521 | ASP | -1 | -0.928 | -0.969 | 27.591 | -10.606 | -10.606 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 522 | VAL | 0 | -0.054 | -0.019 | 24.781 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 523 | ILE | 0 | -0.006 | -0.009 | 19.604 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 524 | SER | 0 | -0.001 | 0.002 | 21.796 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 525 | VAL | 0 | -0.026 | -0.020 | 15.732 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 526 | SER | 0 | -0.020 | -0.014 | 18.165 | 0.766 | 0.766 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 527 | GLN | 0 | 0.020 | -0.008 | 15.223 | -1.285 | -1.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 529 | VAL | 0 | 0.034 | 0.021 | 16.864 | -0.740 | -0.740 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 530 | PRO | 0 | -0.027 | -0.018 | 16.255 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 531 | VAL | 0 | -0.009 | -0.011 | 18.351 | 0.752 | 0.752 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 532 | ASN | 0 | -0.004 | -0.003 | 20.576 | -0.921 | -0.921 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 533 | GLN | 0 | 0.051 | 0.019 | 16.314 | 0.674 | 0.674 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 534 | ALA | 0 | -0.001 | 0.021 | 21.077 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 535 | THR | 0 | -0.069 | -0.032 | 24.301 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 536 | VAL | 0 | 0.058 | 0.020 | 22.117 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 537 | THR | 0 | -0.047 | -0.020 | 25.516 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 538 | LEU | 0 | 0.051 | 0.026 | 27.085 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 539 | ARG | 1 | 0.895 | 0.954 | 29.259 | 9.667 | 9.667 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 540 | LYS | 1 | 0.983 | 0.986 | 32.415 | 8.681 | 8.681 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 541 | SER | 0 | 0.003 | 0.011 | 34.903 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 542 | MET | 0 | -0.051 | 0.008 | 30.942 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 543 | ARG | 1 | 0.923 | 0.956 | 35.411 | 7.664 | 7.664 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 544 | VAL | 0 | 0.041 | 0.032 | 39.177 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 545 | PRO | 0 | -0.054 | -0.033 | 36.517 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 546 | GLY | 0 | -0.002 | -0.004 | 38.495 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 547 | SER | 0 | 0.024 | 0.009 | 40.204 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 548 | GLU | -1 | -0.868 | -0.903 | 41.721 | -7.167 | -7.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 549 | THR | 0 | -0.037 | -0.044 | 43.283 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 550 | MET | 0 | -0.037 | -0.016 | 39.961 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 551 | CYS | 0 | -0.007 | 0.041 | 37.141 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 552 | TYR | 0 | -0.028 | -0.039 | 32.242 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 553 | SER | 0 | 0.018 | 0.009 | 30.120 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 554 | ARG | 1 | 0.875 | 0.909 | 23.410 | 12.365 | 12.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 555 | PRO | 0 | 0.054 | 0.022 | 27.252 | 0.298 | 0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 556 | LEU | 0 | -0.017 | -0.001 | 28.381 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 557 | VAL | 0 | 0.030 | 0.003 | 25.438 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 558 | SER | 0 | -0.031 | -0.032 | 28.721 | 0.444 | 0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 559 | PHE | 0 | 0.004 | 0.019 | 25.173 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 560 | SER | 0 | 0.021 | -0.015 | 27.054 | 0.462 | 0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 561 | PHE | 0 | 0.037 | -0.007 | 25.617 | -0.684 | -0.684 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 562 | ILE | 0 | 0.001 | 0.001 | 22.491 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 563 | ASN | 0 | -0.058 | -0.032 | 23.322 | -0.453 | -0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 564 | ASP | -1 | -0.759 | -0.833 | 25.321 | -9.694 | -9.694 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 565 | THR | 0 | -0.042 | -0.020 | 28.835 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 566 | LYS | 1 | 0.841 | 0.913 | 31.208 | 9.778 | 9.778 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 567 | THR | 0 | -0.001 | 0.000 | 30.187 | -0.361 | -0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 568 | TYR | 0 | 0.018 | 0.014 | 29.243 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 569 | GLU | -1 | -0.955 | -0.985 | 30.568 | -9.249 | -9.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 570 | GLY | 0 | 0.005 | 0.003 | 28.139 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 571 | GLN | 0 | -0.077 | -0.045 | 27.583 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 572 | LEU | 0 | 0.032 | 0.026 | 22.594 | -0.362 | -0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 573 | GLY | 0 | 0.006 | 0.008 | 21.664 | 0.444 | 0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 574 | THR | 0 | -0.045 | -0.041 | 18.289 | 0.418 | 0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 575 | ASP | -1 | -0.843 | -0.926 | 14.444 | -19.775 | -19.775 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 576 | ASN | 0 | -0.023 | -0.015 | 15.955 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 577 | GLU | -1 | -0.871 | -0.926 | 17.233 | -17.615 | -17.615 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 578 | ILE | 0 | -0.001 | -0.003 | 19.210 | 0.751 | 0.751 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 579 | PHE | 0 | 0.011 | -0.001 | 22.733 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 580 | LEU | 0 | 0.030 | 0.023 | 25.462 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 581 | THR | 0 | -0.017 | 0.008 | 26.663 | 0.582 | 0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 582 | LYS | 1 | 0.933 | 0.963 | 29.595 | 9.180 | 9.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 583 | LYS | 1 | 0.857 | 0.920 | 29.408 | 10.164 | 10.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 584 | MET | 0 | 0.053 | 0.043 | 31.731 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 585 | THR | 0 | -0.060 | -0.048 | 31.545 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 586 | GLU | -1 | -0.732 | -0.834 | 33.955 | -8.357 | -8.357 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 587 | VAL | 0 | -0.035 | -0.017 | 33.485 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 588 | CYS | 0 | 0.021 | 0.002 | 36.676 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 589 | GLN | 0 | -0.018 | -0.014 | 39.401 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 590 | ALA | 0 | -0.015 | -0.014 | 42.001 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 591 | THR | 0 | -0.028 | 0.001 | 40.907 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 592 | SER | 0 | -0.025 | -0.001 | 36.532 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 593 | GLN | 0 | 0.033 | 0.018 | 32.585 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 594 | TYR | 0 | -0.020 | -0.011 | 29.368 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 595 | TYR | 0 | 0.002 | -0.007 | 26.023 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 596 | PHE | 0 | -0.033 | -0.023 | 24.661 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 597 | GLN | 0 | 0.012 | 0.008 | 17.851 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 598 | SER | 0 | -0.015 | -0.026 | 21.300 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 599 | GLY | 0 | -0.013 | -0.012 | 18.542 | -0.949 | -0.949 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 600 | ASN | 0 | -0.017 | -0.006 | 17.563 | -0.335 | -0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 601 | GLU | -1 | -0.766 | -0.849 | 18.957 | -12.796 | -12.796 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 602 | ILE | 0 | 0.017 | 0.007 | 20.228 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | A | 603 | HIS | 0 | -0.052 | -0.024 | 23.635 | 0.971 | 0.971 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | A | 604 | VAL | 0 | -0.003 | 0.002 | 27.338 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | A | 605 | TYR | 0 | -0.006 | -0.036 | 30.056 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | A | 606 | ASN | 0 | 0.036 | 0.018 | 32.630 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | A | 607 | ASP | -1 | -0.856 | -0.925 | 35.947 | -7.842 | -7.842 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | A | 608 | TYR | 0 | -0.045 | -0.045 | 35.443 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | A | 609 | HIS | 0 | 0.007 | -0.007 | 36.253 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | A | 610 | HIS | 0 | -0.023 | -0.011 | 31.135 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | A | 611 | PHE | 0 | -0.040 | -0.009 | 33.362 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | A | 612 | LYS | 1 | 0.907 | 0.937 | 31.382 | 9.283 | 9.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | A | 613 | THR | 0 | 0.003 | -0.004 | 26.352 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | A | 614 | ILE | 0 | -0.033 | -0.014 | 24.558 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | A | 615 | GLU | -1 | -0.884 | -0.948 | 21.859 | -13.152 | -13.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | A | 616 | LEU | 0 | -0.035 | -0.017 | 14.590 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | A | 617 | ASP | -1 | -0.885 | -0.942 | 17.226 | -17.071 | -17.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 516 | A | 618 | GLY | 0 | -0.050 | -0.016 | 19.211 | 0.397 | 0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 517 | A | 619 | ILE | 0 | -0.057 | -0.031 | 21.301 | 0.636 | 0.636 | 0.000 | 0.000 | 0.000 | 0.000 |
| 518 | A | 620 | ALA | 0 | -0.001 | 0.002 | 19.899 | -0.634 | -0.634 | 0.000 | 0.000 | 0.000 | 0.000 |
| 519 | A | 621 | THR | 0 | 0.021 | 0.016 | 14.121 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 520 | A | 622 | LEU | 0 | -0.024 | -0.011 | 17.161 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 521 | A | 623 | GLN | 0 | -0.001 | -0.003 | 12.919 | -1.588 | -1.588 | 0.000 | 0.000 | 0.000 | 0.000 |
| 522 | A | 624 | THR | 0 | -0.016 | -0.015 | 14.112 | 0.511 | 0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
| 523 | A | 625 | PHE | 0 | -0.001 | -0.006 | 10.746 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 524 | A | 626 | ILE | 0 | 0.022 | 0.013 | 13.176 | 0.634 | 0.634 | 0.000 | 0.000 | 0.000 | 0.000 |
| 525 | A | 627 | SER | 0 | 0.004 | 0.005 | 12.968 | -1.263 | -1.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 526 | A | 628 | LEU | 0 | 0.018 | 0.013 | 11.660 | 1.098 | 1.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 527 | A | 629 | ASN | 0 | -0.034 | -0.013 | 13.713 | -1.062 | -1.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 528 | A | 630 | THR | 0 | -0.032 | -0.017 | 13.996 | 1.237 | 1.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 529 | A | 631 | SER | 0 | 0.012 | 0.005 | 15.646 | -0.605 | -0.605 | 0.000 | 0.000 | 0.000 | 0.000 |
| 530 | A | 632 | LEU | 0 | -0.030 | -0.020 | 15.563 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 531 | A | 633 | ILE | 0 | -0.007 | -0.011 | 18.147 | 0.368 | 0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 532 | A | 634 | GLU | -1 | -0.922 | -0.948 | 21.628 | -10.981 | -10.981 | 0.000 | 0.000 | 0.000 | 0.000 |
| 533 | A | 635 | ASN | 0 | -0.059 | -0.032 | 23.688 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 534 | A | 636 | ILE | 0 | 0.024 | 0.005 | 26.043 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 535 | A | 637 | ASP | -1 | -0.929 | -0.957 | 29.728 | -9.440 | -9.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 536 | A | 638 | PHE | 0 | -0.046 | -0.028 | 30.749 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 537 | A | 639 | ALA | 0 | 0.013 | 0.012 | 35.151 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 538 | A | 640 | SER | 0 | -0.032 | -0.015 | 38.656 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 539 | A | 641 | LEU | 0 | -0.018 | -0.014 | 41.352 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 540 | A | 642 | GLU | -1 | -0.919 | -0.963 | 44.356 | -6.181 | -6.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 541 | A | 643 | LEU | 0 | -0.040 | -0.025 | 47.662 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 542 | A | 644 | TYR | 0 | -0.018 | -0.008 | 50.352 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 543 | A | 645 | SER | 0 | 0.066 | 0.054 | 52.556 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 544 | A | 646 | ARG | 1 | 0.927 | 0.934 | 53.254 | 5.687 | 5.687 | 0.000 | 0.000 | 0.000 | 0.000 |
| 545 | A | 647 | ASP | -1 | -0.903 | -0.944 | 55.640 | -5.405 | -5.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 546 | A | 648 | GLU | -1 | -0.849 | -0.924 | 55.101 | -5.470 | -5.470 | 0.000 | 0.000 | 0.000 | 0.000 |
| 547 | A | 649 | GLN | 0 | -0.003 | -0.005 | 54.395 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 548 | A | 650 | ARG | 1 | 0.862 | 0.948 | 58.688 | 5.161 | 5.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 549 | A | 651 | ALA | 0 | 0.009 | -0.005 | 61.408 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 550 | A | 652 | SER | 0 | -0.048 | -0.021 | 61.227 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 551 | A | 653 | ASN | 0 | -0.028 | -0.012 | 63.316 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 552 | A | 654 | VAL | 0 | 0.046 | 0.020 | 66.507 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 553 | A | 655 | PHE | 0 | -0.080 | -0.041 | 69.902 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 554 | A | 656 | ASP | -1 | -0.803 | -0.896 | 69.653 | -4.534 | -4.534 | 0.000 | 0.000 | 0.000 | 0.000 |
| 555 | A | 657 | LEU | 0 | -0.044 | -0.033 | 69.646 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 556 | A | 658 | GLU | -1 | -0.854 | -0.913 | 68.103 | -4.544 | -4.544 | 0.000 | 0.000 | 0.000 | 0.000 |
| 557 | A | 659 | GLY | 0 | 0.044 | 0.017 | 71.173 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 558 | A | 660 | ILE | 0 | -0.050 | -0.027 | 73.546 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 559 | A | 661 | PHE | 0 | -0.015 | -0.016 | 74.556 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 560 | A | 662 | ARG | 1 | 0.850 | 0.919 | 70.857 | 4.424 | 4.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 561 | A | 663 | GLU | -1 | -0.872 | -0.937 | 76.382 | -4.033 | -4.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 562 | A | 664 | TYR | 0 | -0.054 | -0.011 | 79.178 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 563 | A | 665 | ASN | 0 | 0.011 | -0.011 | 77.639 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 564 | A | 666 | PHE | 0 | 0.036 | 0.027 | 79.922 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 565 | A | 667 | GLN | 0 | 0.024 | 0.018 | 81.780 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 566 | A | 668 | ALA | 0 | -0.019 | -0.015 | 84.268 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 567 | A | 669 | GLN | 0 | -0.014 | -0.012 | 82.410 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 568 | A | 670 | ASN | 0 | -0.032 | -0.019 | 84.849 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 569 | A | 671 | ILE | 0 | -0.015 | -0.008 | 87.941 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 570 | A | 672 | ALA | 0 | -0.056 | -0.032 | 88.199 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 571 | A | 673 | GLY | 0 | 0.038 | 0.019 | 89.769 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 572 | A | 674 | LEU | 0 | 0.020 | 0.000 | 91.067 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 573 | A | 675 | ARG | 1 | 0.794 | 0.913 | 90.866 | 3.504 | 3.504 | 0.000 | 0.000 | 0.000 | 0.000 |
| 574 | A | 676 | LYS | 1 | 0.874 | 0.945 | 92.017 | 3.478 | 3.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 575 | A | 677 | ASP | -1 | -0.865 | -0.913 | 95.687 | -3.240 | -3.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 576 | A | 678 | LEU | 0 | -0.153 | -0.098 | 90.952 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 577 | A | 679 | ASP | -2 | -1.849 | -1.906 | 93.993 | -6.808 | -6.808 | 0.000 | 0.000 | 0.000 | 0.000 |