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: 3GRVL
Calculation Name: 1KTW-A-Xray549
Preferred Name:
Target Type:
Ligand Name: 4-o-sulfo-beta-d-galactopyranose | 3,6-anhydro-2-o-sulfo-alpha-d-galactopyranose | calcium ion | chloride ion
Ligand 3-letter code: G4S | DGS | CA | CL
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1KTW
Chain ID: A
UniProt ID: Q9F5I8
Base Structure: X-ray
Registration Date: 2025-10-11
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 | OptH |
| Protonation | MOE:Protonate 3D |
| Complement | ac.sh, 23 2024 Oct |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 460 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -8914997.197095 |
|---|---|
| FMO2-HF: Nuclear repulsion | 8732394.507656 |
| FMO2-HF: Total energy | -182602.689439 |
| FMO2-MP2: Total energy | -183134.730392 |
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:28:VAL)
Summations of interaction energy for
fragment #1(A:28:VAL)
| 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. |
| 105.455 | 111.708 | 2.793 | -3.391 | -5.654 | -0.01 |
Interaction energy analysis for fragmet #1(A:28:VAL)
| 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 | 30 | PRO | 0 | 0.000 | 0.010 | 2.913 | -1.940 | 0.904 | 0.268 | -1.465 | -1.647 | -0.010 |
| 4 | A | 31 | LYS | 1 | 0.941 | 0.971 | 5.228 | 25.210 | 25.242 | -0.001 | -0.001 | -0.029 | 0.000 |
| 350 | A | 379 | LYS | 1 | 0.856 | 0.936 | 2.004 | 40.282 | 40.909 | 1.747 | -0.759 | -1.616 | 0.011 |
| 352 | A | 381 | PHE | 0 | -0.014 | -0.026 | 2.489 | -3.629 | -2.755 | 0.556 | -0.283 | -1.146 | -0.001 |
| 422 | A | 451 | PHE | 0 | -0.010 | -0.014 | 3.392 | -7.896 | -6.020 | 0.223 | -0.883 | -1.216 | -0.010 |
| 5 | A | 32 | THR | 0 | 0.040 | 0.017 | 7.865 | 0.631 | 0.631 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 33 | TYR | 0 | 0.008 | 0.007 | 11.269 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 34 | LYS | 1 | 0.923 | 0.969 | 14.556 | 13.919 | 13.919 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 35 | ASP | -1 | -0.749 | -0.851 | 18.288 | -13.612 | -13.612 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 36 | ALA | 0 | 0.010 | 0.000 | 21.019 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 37 | ASP | -1 | -0.850 | -0.918 | 17.207 | -15.641 | -15.641 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 38 | PHE | 0 | -0.090 | -0.039 | 15.350 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 39 | TYR | 0 | -0.014 | -0.022 | 21.450 | 0.501 | 0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 40 | VAL | 0 | -0.012 | -0.009 | 24.984 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 41 | ALA | 0 | 0.011 | 0.012 | 27.826 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 42 | PRO | 0 | 0.000 | 0.009 | 30.858 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 43 | THR | 0 | -0.003 | -0.016 | 33.479 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 44 | GLN | 0 | -0.017 | -0.002 | 35.876 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 45 | GLN | 0 | 0.007 | 0.000 | 38.496 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 46 | ASP | -1 | -0.786 | -0.871 | 41.203 | -6.797 | -6.797 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 47 | VAL | 0 | -0.068 | -0.032 | 43.844 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 48 | ASN | 0 | -0.002 | -0.006 | 42.278 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 49 | TYR | 0 | -0.008 | -0.008 | 44.271 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 50 | ASP | -1 | -0.766 | -0.887 | 44.607 | -6.862 | -6.862 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 51 | LEU | 0 | -0.047 | -0.035 | 43.872 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 52 | VAL | 0 | -0.032 | -0.013 | 46.771 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 53 | ASP | -1 | -0.895 | -0.945 | 49.795 | -5.978 | -5.978 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 54 | ASP | -1 | -0.884 | -0.935 | 49.256 | -6.150 | -6.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 55 | PHE | 0 | -0.114 | -0.073 | 48.202 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 56 | GLY | 0 | 0.005 | 0.016 | 51.024 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 57 | ALA | 0 | -0.048 | -0.019 | 48.448 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 58 | ASN | 0 | -0.003 | -0.022 | 50.405 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 59 | GLY | 0 | 0.045 | 0.032 | 48.317 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 60 | ASN | 0 | -0.046 | -0.025 | 49.060 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 61 | ASP | -1 | -0.861 | -0.920 | 51.562 | -5.771 | -5.771 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 62 | THR | 0 | -0.029 | -0.019 | 50.594 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 63 | SER | 0 | -0.033 | -0.007 | 51.658 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 64 | ASP | -1 | -0.852 | -0.889 | 48.155 | -6.532 | -6.532 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 65 | ASP | -1 | -0.708 | -0.861 | 46.732 | -6.327 | -6.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 66 | SER | 0 | -0.053 | -0.074 | 45.874 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 67 | ASN | 0 | -0.026 | -0.006 | 46.881 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 68 | ALA | 0 | 0.057 | 0.037 | 48.769 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 69 | LEU | 0 | 0.038 | 0.021 | 40.957 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 70 | GLN | 0 | -0.028 | -0.021 | 43.035 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 71 | ARG | 1 | 0.831 | 0.896 | 45.583 | 5.943 | 5.943 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 72 | ALA | 0 | 0.062 | 0.049 | 45.076 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 73 | ILE | 0 | -0.020 | -0.021 | 40.746 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 74 | ASN | 0 | -0.061 | -0.046 | 43.219 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 75 | ALA | 0 | -0.020 | -0.005 | 45.735 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 76 | ILE | 0 | 0.015 | 0.030 | 41.356 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 77 | SER | 0 | -0.041 | -0.046 | 40.719 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 78 | ARG | 1 | 0.883 | 0.948 | 42.879 | 6.266 | 6.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 79 | LYS | 1 | 0.920 | 0.987 | 44.452 | 6.441 | 6.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 80 | PRO | 0 | 0.003 | 0.003 | 43.550 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 81 | ASN | 0 | -0.063 | -0.046 | 40.763 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 82 | GLY | 0 | -0.050 | -0.025 | 40.193 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 83 | GLY | 0 | 0.024 | -0.014 | 40.084 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 84 | THR | 0 | -0.046 | -0.034 | 38.707 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 85 | LEU | 0 | -0.035 | -0.014 | 39.870 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 86 | LEU | 0 | -0.010 | -0.001 | 40.260 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 87 | ILE | 0 | -0.037 | -0.019 | 39.923 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 88 | PRO | 0 | 0.091 | 0.038 | 41.852 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 89 | ASN | 0 | -0.001 | -0.022 | 42.748 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 90 | GLY | 0 | 0.054 | 0.037 | 44.489 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 91 | THR | 0 | -0.065 | -0.041 | 44.436 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 92 | TYR | 0 | -0.016 | -0.011 | 43.675 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 93 | HIS | 0 | -0.065 | -0.027 | 44.445 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 94 | PHE | 0 | 0.037 | 0.003 | 41.046 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 95 | LEU | 0 | -0.024 | -0.024 | 41.946 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 96 | GLY | 0 | -0.020 | 0.001 | 41.484 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 97 | ILE | 0 | 0.005 | 0.022 | 40.219 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 98 | GLN | 0 | -0.054 | -0.036 | 39.585 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 99 | MET | 0 | 0.007 | 0.017 | 36.031 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 100 | LYS | 1 | 0.865 | 0.921 | 38.452 | 7.146 | 7.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 101 | SER | 0 | 0.043 | 0.012 | 36.577 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 102 | ASN | 0 | 0.037 | 0.046 | 36.255 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 103 | VAL | 0 | 0.017 | 0.026 | 37.139 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 104 | HIS | 0 | -0.001 | 0.030 | 32.934 | -0.423 | -0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 105 | ILE | 0 | 0.043 | 0.025 | 35.974 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 106 | ARG | 1 | 0.806 | 0.894 | 32.655 | 8.643 | 8.643 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 107 | VAL | 0 | 0.049 | 0.029 | 36.711 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 108 | GLU | -1 | -0.833 | -0.906 | 37.356 | -7.460 | -7.460 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 109 | SER | 0 | -0.001 | -0.028 | 37.038 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 110 | ASP | -1 | -0.922 | -0.943 | 38.726 | -7.516 | -7.516 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 111 | VAL | 0 | -0.079 | -0.014 | 39.867 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 112 | ILE | 0 | -0.022 | -0.014 | 39.937 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 113 | ILE | 0 | -0.019 | -0.008 | 37.970 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 114 | LYS | 1 | 0.893 | 0.940 | 40.328 | 6.648 | 6.648 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 115 | PRO | 0 | 0.012 | -0.002 | 41.348 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 116 | THR | 0 | 0.002 | -0.016 | 43.213 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 117 | TRP | 0 | -0.003 | -0.008 | 45.992 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 118 | ASN | 0 | 0.016 | -0.007 | 46.887 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 119 | GLY | 0 | 0.013 | 0.006 | 47.987 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 120 | ASP | -1 | -0.818 | -0.895 | 47.288 | -6.498 | -6.498 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 121 | GLY | 0 | 0.006 | 0.002 | 47.371 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 122 | LYS | 1 | 0.884 | 0.949 | 44.280 | 6.253 | 6.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 123 | ASN | 0 | -0.020 | -0.020 | 38.976 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 124 | HIS | 1 | 0.785 | 0.861 | 40.682 | 6.950 | 6.950 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 125 | ARG | 1 | 0.857 | 0.912 | 35.869 | 7.670 | 7.670 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 126 | LEU | 0 | 0.026 | 0.045 | 37.112 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 127 | PHE | 0 | 0.007 | -0.002 | 35.149 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 128 | GLU | -1 | -0.806 | -0.881 | 35.724 | -7.967 | -7.967 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 129 | VAL | 0 | 0.004 | -0.009 | 32.554 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 130 | GLY | 0 | 0.020 | 0.016 | 33.265 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 131 | VAL | 0 | -0.017 | -0.002 | 34.728 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 132 | ASN | 0 | 0.023 | 0.007 | 36.502 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 133 | ASN | 0 | -0.020 | -0.013 | 38.471 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 134 | ILE | 0 | -0.023 | -0.002 | 35.126 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 135 | VAL | 0 | -0.015 | 0.007 | 33.907 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 136 | ARG | 1 | 0.793 | 0.861 | 32.338 | 8.677 | 8.677 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 137 | ASN | 0 | 0.034 | 0.024 | 31.766 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 138 | PHE | 0 | 0.036 | 0.018 | 31.615 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 139 | SER | 0 | 0.003 | -0.032 | 31.001 | -0.378 | -0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 140 | PHE | 0 | 0.014 | 0.019 | 31.457 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 141 | GLN | 0 | -0.050 | -0.036 | 29.337 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 142 | GLY | 0 | 0.055 | 0.039 | 32.151 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 143 | LEU | 0 | -0.009 | 0.002 | 32.647 | -0.375 | -0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 144 | GLY | 0 | 0.061 | 0.029 | 34.587 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 145 | ASN | 0 | -0.054 | -0.031 | 32.311 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 146 | GLY | 0 | -0.006 | 0.012 | 32.742 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 147 | PHE | 0 | 0.059 | 0.038 | 33.621 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 148 | LEU | 0 | -0.010 | -0.010 | 34.994 | -0.303 | -0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 149 | VAL | 0 | -0.031 | -0.007 | 34.986 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 150 | ASP | -1 | -0.814 | -0.910 | 37.109 | -7.651 | -7.651 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 151 | PHE | 0 | 0.001 | -0.021 | 35.834 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 152 | LYS | 1 | 0.796 | 0.870 | 40.117 | 7.724 | 7.724 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 153 | ASP | -1 | -0.815 | -0.886 | 42.429 | -6.653 | -6.653 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 154 | SER | 0 | -0.067 | -0.024 | 42.848 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 155 | ARG | 1 | 0.942 | 0.961 | 44.897 | 6.104 | 6.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 156 | ASP | -1 | -0.841 | -0.898 | 43.402 | -7.080 | -7.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 157 | LYS | 1 | 1.001 | 0.992 | 41.157 | 7.080 | 7.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 158 | ASN | 0 | -0.043 | -0.011 | 39.411 | -0.339 | -0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 159 | LEU | 0 | 0.013 | 0.015 | 38.200 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 160 | ALA | 0 | 0.020 | 0.021 | 33.388 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 161 | VAL | 0 | 0.018 | 0.007 | 32.576 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 162 | PHE | 0 | 0.014 | -0.007 | 30.979 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 163 | LYS | 1 | 0.876 | 0.941 | 31.961 | 8.476 | 8.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 164 | LEU | 0 | -0.030 | -0.010 | 27.276 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 165 | GLY | 0 | 0.075 | 0.030 | 31.233 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 166 | ASP | -1 | -0.791 | -0.862 | 30.422 | -9.274 | -9.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 167 | VAL | 0 | -0.027 | -0.016 | 29.000 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 168 | ARG | 1 | 0.916 | 0.938 | 28.132 | 9.473 | 9.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 169 | ASN | 0 | -0.021 | -0.007 | 27.058 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 170 | TYR | 0 | 0.024 | -0.001 | 25.300 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 171 | LYS | 1 | 0.883 | 0.953 | 25.041 | 11.059 | 11.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 172 | ILE | 0 | 0.005 | 0.013 | 26.746 | 0.384 | 0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 173 | SER | 0 | -0.069 | -0.074 | 26.581 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 174 | ASN | 0 | -0.066 | -0.047 | 27.826 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 175 | PHE | 0 | 0.057 | 0.029 | 29.582 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 176 | THR | 0 | -0.015 | -0.007 | 30.349 | -0.476 | -0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 177 | ILE | 0 | -0.006 | -0.002 | 30.646 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 178 | ASP | -1 | -0.768 | -0.862 | 33.666 | -8.567 | -8.567 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 179 | ASP | -1 | -0.776 | -0.865 | 34.061 | -8.566 | -8.566 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 180 | ASN | 0 | -0.028 | -0.021 | 36.378 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 181 | LYS | 1 | 0.771 | 0.888 | 36.117 | 8.421 | 8.421 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 182 | THR | 0 | -0.050 | -0.039 | 36.105 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 183 | ILE | 0 | -0.044 | -0.037 | 35.739 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 184 | PHE | 0 | -0.026 | -0.016 | 33.039 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 185 | ALA | 0 | 0.006 | 0.008 | 28.349 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 186 | SER | 0 | -0.001 | -0.018 | 29.799 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 187 | ILE | 0 | -0.018 | -0.007 | 27.015 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 188 | LEU | 0 | 0.023 | 0.019 | 27.708 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 189 | VAL | 0 | 0.003 | -0.007 | 23.861 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 190 | ASP | -1 | -0.782 | -0.871 | 26.507 | -9.641 | -9.641 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 191 | VAL | 0 | -0.047 | -0.030 | 28.781 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 192 | THR | 0 | -0.051 | -0.040 | 30.987 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 193 | GLU | -1 | -0.872 | -0.943 | 34.340 | -7.688 | -7.688 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 194 | ARG | 1 | 0.890 | 0.927 | 35.503 | 8.186 | 8.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 195 | ASN | 0 | -0.005 | -0.003 | 37.986 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 196 | GLY | 0 | 0.053 | 0.037 | 39.824 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 197 | ARG | 1 | 0.819 | 0.911 | 30.353 | 8.903 | 8.903 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 198 | LEU | 0 | 0.024 | 0.020 | 31.076 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 199 | HIS | 0 | -0.080 | -0.040 | 31.110 | -0.358 | -0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 200 | TRP | 0 | -0.040 | -0.032 | 24.660 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 201 | SER | 0 | 0.011 | 0.038 | 25.784 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 202 | ARG | 1 | 0.868 | 0.916 | 23.047 | 11.389 | 11.389 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 203 | ASN | 0 | -0.002 | 0.012 | 22.577 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 204 | GLY | 0 | 0.099 | 0.043 | 22.375 | 0.584 | 0.584 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 205 | ILE | 0 | -0.056 | -0.017 | 21.331 | -0.628 | -0.628 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 206 | ILE | 0 | 0.018 | 0.016 | 22.129 | 0.610 | 0.610 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 207 | GLU | -1 | -0.784 | -0.883 | 22.141 | -12.833 | -12.833 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 208 | ARG | 1 | 0.856 | 0.936 | 23.520 | 11.388 | 11.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 209 | ILE | 0 | 0.048 | 0.035 | 25.208 | 0.384 | 0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 210 | LYS | 1 | 0.866 | 0.944 | 26.070 | 9.837 | 9.837 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 211 | GLN | 0 | 0.019 | 0.023 | 28.550 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 212 | ASN | 0 | 0.009 | -0.014 | 30.123 | -0.605 | -0.605 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 213 | ASN | 0 | 0.062 | 0.026 | 32.946 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 214 | ALA | 0 | 0.031 | 0.033 | 30.621 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 215 | LEU | 0 | 0.000 | 0.015 | 32.741 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 216 | PHE | 0 | 0.015 | -0.007 | 30.606 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 217 | GLY | 0 | -0.033 | -0.021 | 29.796 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 218 | TYR | 0 | -0.003 | 0.004 | 29.463 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 219 | GLY | 0 | 0.045 | 0.021 | 27.495 | -0.382 | -0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 220 | LEU | 0 | -0.001 | 0.024 | 24.604 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 221 | ILE | 0 | -0.003 | -0.005 | 22.695 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 222 | GLN | 0 | -0.005 | -0.007 | 24.531 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 223 | THR | 0 | -0.048 | -0.025 | 21.318 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 224 | TYR | 0 | -0.037 | -0.021 | 24.012 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 225 | GLY | 0 | 0.053 | 0.009 | 24.852 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 226 | ALA | 0 | -0.019 | -0.009 | 21.519 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 227 | ASP | -1 | -0.786 | -0.868 | 20.385 | -12.855 | -12.855 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 228 | ASN | 0 | -0.022 | -0.025 | 18.087 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 229 | ILE | 0 | 0.000 | 0.006 | 18.630 | 0.530 | 0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 230 | LEU | 0 | -0.029 | 0.002 | 15.987 | -0.816 | -0.816 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 231 | PHE | 0 | 0.012 | -0.002 | 17.431 | 0.861 | 0.861 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 232 | ARG | 1 | 0.797 | 0.842 | 17.464 | 13.288 | 13.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 233 | ASN | 0 | -0.019 | -0.007 | 19.174 | 0.499 | 0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 234 | LEU | 0 | -0.010 | 0.019 | 20.721 | 0.647 | 0.647 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 235 | HIS | 0 | -0.014 | -0.025 | 21.811 | -0.633 | -0.633 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 236 | SER | 0 | 0.011 | 0.007 | 24.432 | 0.535 | 0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 237 | GLU | -1 | -0.880 | -0.931 | 26.633 | -9.789 | -9.789 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 238 | GLY | 0 | 0.047 | 0.032 | 28.999 | 0.365 | 0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 239 | GLY | 0 | -0.043 | -0.009 | 28.332 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 240 | ILE | 0 | -0.027 | -0.031 | 22.152 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 241 | ALA | 0 | 0.003 | 0.011 | 21.656 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 242 | LEU | 0 | 0.001 | -0.006 | 16.903 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 243 | ARG | 1 | 0.833 | 0.920 | 20.161 | 10.431 | 10.431 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 244 | MET | 0 | 0.008 | 0.004 | 15.437 | 0.293 | 0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 245 | GLU | -1 | -0.803 | -0.882 | 20.594 | -11.352 | -11.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 246 | THR | 0 | 0.002 | 0.010 | 21.554 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 247 | ASP | -1 | -0.844 | -0.937 | 24.514 | -9.937 | -9.937 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 248 | ASN | 0 | 0.023 | 0.010 | 28.009 | 0.540 | 0.540 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 249 | LEU | 0 | 0.029 | 0.005 | 30.748 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 250 | LEU | 0 | 0.008 | 0.013 | 33.016 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 251 | MET | 0 | -0.013 | 0.009 | 26.025 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 252 | LYS | 1 | 0.850 | 0.953 | 30.211 | 8.859 | 8.859 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 253 | ASN | 0 | -0.034 | -0.020 | 31.638 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 254 | TYR | 0 | 0.026 | 0.004 | 32.953 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 255 | LYS | 1 | 0.881 | 0.963 | 29.671 | 8.940 | 8.940 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 256 | GLN | 0 | 0.019 | 0.015 | 28.160 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 257 | GLY | 0 | 0.051 | 0.021 | 26.600 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 258 | GLY | 0 | 0.059 | 0.034 | 22.855 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 259 | ILE | 0 | -0.050 | -0.027 | 18.000 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 260 | ARG | 1 | 0.794 | 0.849 | 17.007 | 12.116 | 12.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 261 | ASN | 0 | -0.033 | -0.018 | 14.356 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 262 | ILE | 0 | 0.009 | 0.020 | 14.853 | 0.419 | 0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 263 | PHE | 0 | 0.014 | 0.005 | 10.539 | -1.732 | -1.732 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 264 | ALA | 0 | 0.018 | 0.004 | 12.944 | 1.314 | 1.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 265 | ASP | -1 | -0.785 | -0.858 | 13.020 | -21.312 | -21.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 266 | ASN | 0 | 0.021 | 0.012 | 14.994 | 1.430 | 1.430 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 267 | ILE | 0 | -0.006 | 0.014 | 16.355 | 1.042 | 1.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 268 | ARG | 1 | 0.887 | 0.928 | 18.314 | 12.989 | 12.989 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 269 | CYS | 0 | -0.055 | 0.018 | 21.126 | 1.025 | 1.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 270 | SER | 0 | -0.008 | -0.016 | 23.706 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 271 | LYS | 1 | 0.880 | 0.938 | 27.084 | 9.451 | 9.451 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 272 | GLY | 0 | 0.086 | 0.025 | 27.450 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 273 | LEU | 0 | -0.066 | -0.024 | 25.342 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 274 | ALA | 0 | 0.014 | 0.002 | 20.472 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 275 | ALA | 0 | -0.017 | -0.003 | 18.713 | 0.475 | 0.475 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 276 | VAL | 0 | -0.007 | -0.012 | 14.816 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 277 | MET | 0 | -0.037 | -0.006 | 18.079 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 278 | PHE | 0 | 0.033 | 0.018 | 12.922 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 279 | GLY | 0 | 0.101 | 0.031 | 18.157 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 280 | PRO | 0 | -0.026 | 0.016 | 19.463 | 0.557 | 0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 281 | HIS | 1 | 0.809 | 0.881 | 21.730 | 11.279 | 11.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 282 | PHE | 0 | 0.058 | 0.033 | 24.947 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 283 | MET | 0 | -0.006 | 0.020 | 22.570 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 284 | LYS | 1 | 0.985 | 0.998 | 19.457 | 12.907 | 12.907 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 285 | ASN | 0 | -0.009 | -0.005 | 18.089 | 0.532 | 0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 286 | GLY | 0 | 0.008 | -0.005 | 16.130 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 287 | ASP | -1 | -0.865 | -0.931 | 11.145 | -20.673 | -20.673 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 288 | VAL | 0 | -0.032 | -0.024 | 11.170 | 1.078 | 1.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 289 | GLN | 0 | -0.042 | -0.017 | 7.168 | -3.880 | -3.880 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 290 | VAL | 0 | 0.001 | -0.005 | 9.130 | 1.844 | 1.844 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 291 | THR | 0 | -0.041 | -0.048 | 8.517 | -3.163 | -3.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 292 | ASN | 0 | -0.038 | -0.024 | 10.913 | 1.611 | 1.611 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 293 | VAL | 0 | 0.017 | 0.023 | 12.956 | 1.546 | 1.546 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 294 | SER | 0 | -0.001 | -0.013 | 15.361 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 295 | SER | 0 | 0.010 | 0.000 | 18.704 | 0.606 | 0.606 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 296 | VAL | 0 | -0.009 | -0.003 | 21.856 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 297 | SER | 0 | 0.017 | 0.002 | 25.260 | 0.515 | 0.515 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 299 | GLY | 0 | 0.085 | 0.056 | 24.980 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 300 | SER | 0 | -0.041 | -0.028 | 19.596 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 301 | ALA | 0 | -0.005 | -0.003 | 17.049 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 302 | VAL | 0 | -0.002 | -0.008 | 13.827 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 303 | ARG | 1 | 0.831 | 0.886 | 17.127 | 12.865 | 12.865 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 304 | SER | 0 | 0.030 | 0.020 | 15.009 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 305 | ASP | -1 | -0.790 | -0.848 | 18.041 | -12.124 | -12.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 306 | SER | 0 | 0.043 | 0.014 | 20.129 | -0.463 | -0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 307 | GLY | 0 | 0.021 | 0.033 | 21.523 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 308 | PHE | 0 | -0.080 | -0.057 | 22.991 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 309 | VAL | 0 | 0.062 | 0.041 | 26.828 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 310 | GLU | -1 | -0.786 | -0.869 | 30.111 | -9.411 | -9.411 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 311 | LEU | 0 | -0.007 | 0.008 | 32.674 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 312 | PHE | 0 | -0.013 | -0.010 | 33.438 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 313 | SER | 0 | 0.026 | 0.012 | 38.287 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 314 | PRO | 0 | 0.002 | -0.007 | 42.151 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 315 | THR | 0 | -0.016 | -0.030 | 43.352 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 316 | ASP | -1 | -0.925 | -0.946 | 45.924 | -5.979 | -5.979 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 317 | GLU | -1 | -0.872 | -0.920 | 47.569 | -6.272 | -6.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 318 | VAL | 0 | -0.012 | -0.007 | 48.299 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 319 | HIS | 0 | 0.016 | 0.025 | 45.811 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 320 | THR | 0 | 0.028 | 0.000 | 47.181 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 321 | ARG | 1 | 0.895 | 0.928 | 40.253 | 7.307 | 7.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 322 | GLN | 0 | 0.060 | 0.023 | 43.599 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 323 | SER | 0 | -0.015 | -0.002 | 45.872 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 324 | TRP | 0 | 0.051 | 0.008 | 39.060 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 325 | LYS | 1 | 0.888 | 0.945 | 39.587 | 7.470 | 7.470 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 326 | GLN | 0 | -0.016 | -0.009 | 42.503 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 327 | ALA | 0 | 0.051 | 0.029 | 44.280 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 328 | VAL | 0 | 0.010 | 0.018 | 38.132 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 329 | GLU | -1 | -0.870 | -0.955 | 40.597 | -7.445 | -7.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 330 | SER | 0 | -0.100 | -0.050 | 42.474 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 331 | LYS | 1 | 0.863 | 0.928 | 41.938 | 7.017 | 7.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 332 | LEU | 0 | 0.010 | 0.005 | 36.056 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 333 | GLY | 0 | -0.011 | -0.006 | 39.771 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 334 | ARG | 1 | 0.995 | 0.981 | 40.715 | 6.684 | 6.684 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 335 | GLY | 0 | 0.019 | 0.011 | 39.299 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 336 | CYS | 0 | -0.164 | -0.064 | 33.076 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 337 | ALA | 0 | 0.048 | 0.032 | 35.980 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 338 | GLN | 0 | 0.026 | 0.017 | 32.678 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 339 | THR | 0 | -0.019 | -0.019 | 36.153 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 340 | PRO | 0 | -0.003 | 0.015 | 37.202 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 341 | TYR | 0 | 0.010 | -0.003 | 32.358 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 342 | ALA | 0 | -0.029 | -0.009 | 37.356 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 343 | ARG | 1 | 0.845 | 0.903 | 38.565 | 7.070 | 7.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 344 | GLY | 0 | 0.025 | 0.021 | 34.656 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 345 | ASN | 0 | -0.018 | -0.038 | 30.242 | 0.365 | 0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 346 | GLY | 0 | 0.045 | 0.028 | 32.391 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 347 | GLY | 0 | 0.001 | -0.015 | 33.391 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 348 | THR | 0 | -0.053 | -0.007 | 37.150 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 349 | ARG | 1 | 0.934 | 0.983 | 38.805 | 7.474 | 7.474 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 350 | TRP | 0 | -0.007 | -0.008 | 38.943 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 351 | ALA | 0 | 0.012 | 0.017 | 34.878 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 352 | ALA | 0 | 0.024 | 0.005 | 36.626 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 353 | ARG | 1 | 0.841 | 0.916 | 27.994 | 10.122 | 10.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 354 | VAL | 0 | 0.025 | 0.010 | 31.818 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 355 | THR | 0 | -0.041 | -0.035 | 31.280 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 356 | GLN | 0 | 0.026 | 0.020 | 24.930 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 357 | LYS | 1 | 1.012 | 0.985 | 29.246 | 8.747 | 8.747 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 358 | ASP | -1 | -0.832 | -0.904 | 27.147 | -10.475 | -10.475 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 359 | ALA | 0 | 0.049 | 0.022 | 29.896 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 361 | LEU | 0 | -0.006 | 0.000 | 27.397 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 362 | ASP | -1 | -0.847 | -0.938 | 30.657 | -9.521 | -9.521 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 363 | LYS | 1 | 0.868 | 0.936 | 32.720 | 8.029 | 8.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 364 | ALA | 0 | -0.002 | -0.003 | 32.886 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 365 | LYS | 1 | 0.832 | 0.906 | 27.709 | 10.287 | 10.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 366 | LEU | 0 | -0.017 | -0.008 | 33.706 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 367 | GLU | -1 | -0.833 | -0.892 | 37.270 | -6.957 | -6.957 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 368 | TYR | 0 | -0.028 | -0.021 | 35.494 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 369 | GLY | 0 | 0.022 | 0.033 | 33.920 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 370 | ILE | 0 | -0.125 | -0.078 | 29.974 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 371 | GLU | -1 | -0.819 | -0.903 | 26.718 | -10.357 | -10.357 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 372 | PRO | 0 | -0.053 | -0.031 | 24.291 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 373 | GLY | 0 | -0.012 | 0.007 | 22.843 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 374 | SER | 0 | -0.005 | -0.018 | 17.762 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 375 | PHE | 0 | -0.028 | -0.023 | 14.293 | 0.395 | 0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 376 | GLY | 0 | 0.033 | 0.030 | 13.569 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 377 | THR | 0 | -0.046 | -0.035 | 7.206 | -1.343 | -1.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 378 | VAL | 0 | 0.032 | 0.022 | 9.495 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 380 | VAL | 0 | 0.034 | 0.019 | 6.886 | 1.704 | 1.704 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 382 | ASP | -1 | -0.844 | -0.908 | 8.020 | -29.096 | -29.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 383 | VAL | 0 | 0.024 | 0.027 | 11.002 | 1.995 | 1.995 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 384 | THR | 0 | -0.024 | -0.019 | 13.484 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 385 | ALA | 0 | 0.023 | 0.017 | 16.997 | 0.574 | 0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 386 | ARG | 1 | 0.900 | 0.950 | 20.128 | 12.409 | 12.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 387 | PHE | 0 | 0.041 | 0.017 | 23.631 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 388 | GLY | 0 | 0.015 | -0.009 | 26.171 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 389 | TYR | 0 | 0.015 | -0.009 | 29.487 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 390 | ASN | 0 | 0.009 | 0.013 | 31.423 | 0.430 | 0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 391 | ALA | 0 | 0.038 | 0.039 | 28.016 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 392 | ASP | -1 | -0.769 | -0.883 | 29.199 | -9.627 | -9.627 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 393 | LEU | 0 | -0.039 | -0.017 | 28.136 | -0.420 | -0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 394 | LYS | 1 | 0.893 | 0.918 | 28.469 | 10.126 | 10.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 395 | GLN | 0 | 0.086 | 0.043 | 31.139 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 396 | ASP | -1 | -0.919 | -0.961 | 29.792 | -9.579 | -9.579 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 397 | GLN | 0 | 0.005 | -0.004 | 25.193 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 398 | LEU | 0 | -0.021 | -0.011 | 29.023 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 399 | ASP | -1 | -0.756 | -0.861 | 31.508 | -9.074 | -9.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 400 | TYR | 0 | 0.048 | 0.030 | 25.683 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 401 | PHE | 0 | -0.027 | -0.023 | 28.712 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 402 | SER | 0 | -0.043 | -0.020 | 30.971 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 403 | THR | 0 | 0.023 | 0.011 | 27.591 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 404 | SER | 0 | -0.051 | -0.025 | 29.058 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 405 | ASN | 0 | -0.092 | -0.049 | 31.291 | 0.419 | 0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 406 | PRO | 0 | 0.070 | 0.032 | 33.927 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 407 | MET | 0 | -0.007 | -0.010 | 36.243 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 408 | CYS | 0 | -0.071 | -0.004 | 35.852 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 409 | LYS | 1 | 1.020 | 1.011 | 36.918 | 8.200 | 8.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 410 | ARG | 1 | 0.896 | 0.940 | 35.529 | 8.316 | 8.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 411 | VAL | 0 | 0.024 | 0.024 | 34.181 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 412 | CYS | 0 | -0.140 | -0.046 | 36.637 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 413 | LEU | 0 | 0.038 | 0.019 | 37.705 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 414 | PRO | 0 | -0.010 | -0.011 | 37.618 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 415 | THR | 0 | 0.031 | 0.029 | 40.759 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 416 | LYS | 1 | 0.880 | 0.913 | 43.692 | 6.515 | 6.515 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 417 | GLU | -1 | -0.930 | -0.958 | 45.855 | -6.370 | -6.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 418 | GLN | 0 | -0.026 | -0.003 | 41.514 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 419 | TRP | 0 | -0.022 | -0.040 | 37.474 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 420 | SER | 0 | 0.037 | 0.034 | 41.358 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 421 | LYS | 1 | 0.829 | 0.926 | 38.912 | 7.842 | 7.842 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 422 | GLN | 0 | 0.092 | 0.022 | 39.279 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 423 | GLY | 0 | 0.063 | 0.041 | 37.919 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 424 | GLN | 0 | -0.053 | -0.035 | 35.057 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 425 | ILE | 0 | -0.044 | 0.000 | 32.623 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 426 | TYR | 0 | -0.014 | -0.029 | 33.823 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 427 | ILE | 0 | 0.043 | 0.020 | 33.540 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 428 | GLY | 0 | 0.013 | -0.005 | 32.601 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 429 | PRO | 0 | -0.063 | -0.026 | 30.325 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 430 | SER | 0 | -0.035 | -0.020 | 24.904 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 431 | LEU | 0 | -0.019 | 0.000 | 25.099 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 432 | ALA | 0 | -0.017 | 0.001 | 20.114 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 433 | ALA | 0 | -0.024 | -0.021 | 16.733 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 434 | VAL | 0 | -0.034 | -0.022 | 13.575 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 435 | ILE | 0 | 0.003 | -0.001 | 17.028 | 0.578 | 0.578 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 436 | ASP | -1 | -0.845 | -0.910 | 15.010 | -17.949 | -17.949 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 437 | THR | 0 | -0.027 | -0.024 | 18.325 | 0.628 | 0.628 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 438 | THR | 0 | -0.075 | -0.050 | 16.237 | 0.693 | 0.693 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 439 | PRO | 0 | -0.022 | -0.009 | 19.060 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 440 | GLU | -1 | -0.822 | -0.906 | 16.822 | -15.206 | -15.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 441 | THR | 0 | -0.029 | -0.015 | 18.866 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 442 | SER | 0 | -0.041 | -0.014 | 21.509 | 0.602 | 0.602 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 443 | LYS | 1 | 0.945 | 0.965 | 21.131 | 10.275 | 10.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 444 | TYR | 0 | -0.088 | -0.059 | 22.010 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 445 | ASP | -1 | -0.790 | -0.893 | 16.918 | -15.872 | -15.872 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 446 | TYR | 0 | -0.097 | -0.090 | 14.328 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 447 | ASP | -1 | -0.789 | -0.878 | 10.789 | -22.049 | -22.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 448 | VAL | 0 | -0.027 | -0.025 | 10.772 | -0.703 | -0.703 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 449 | LYS | 1 | 0.854 | 0.939 | 5.584 | 26.641 | 26.641 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 450 | THR | 0 | 0.020 | 0.006 | 7.643 | -1.066 | -1.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 452 | ASN | 0 | -0.041 | -0.051 | 7.036 | 4.179 | 4.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 453 | VAL | 0 | 0.049 | 0.042 | 9.473 | 2.196 | 2.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 454 | LYS | 1 | 0.890 | 0.941 | 12.542 | 23.660 | 23.660 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 455 | ARG | 1 | 0.896 | 0.953 | 15.970 | 14.820 | 14.820 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 456 | ILE | 0 | 0.001 | 0.000 | 19.787 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 457 | ASN | 0 | 0.007 | -0.015 | 22.822 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 458 | PHE | 0 | 0.043 | 0.023 | 22.396 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 459 | PRO | 0 | 0.001 | 0.024 | 25.902 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 460 | VAL | 0 | 0.061 | 0.032 | 27.262 | -0.461 | -0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 461 | ASN | 0 | 0.031 | 0.008 | 27.203 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 462 | SER | 0 | -0.002 | 0.007 | 25.451 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 463 | HIS | 0 | 0.070 | 0.030 | 21.971 | -0.849 | -0.849 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 464 | LYS | 1 | 0.869 | 0.937 | 13.561 | 21.423 | 21.423 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 465 | THR | 0 | 0.009 | -0.019 | 14.791 | -0.465 | -0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 466 | ILE | 0 | -0.013 | 0.018 | 17.967 | 0.373 | 0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 467 | ASP | -1 | -0.790 | -0.888 | 18.230 | -15.550 | -15.550 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 468 | THR | 0 | 0.000 | -0.016 | 20.162 | 0.515 | 0.515 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 469 | ASN | 0 | -0.084 | -0.031 | 19.815 | 1.143 | 1.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 470 | THR | 0 | -0.084 | -0.043 | 21.731 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 471 | GLU | -1 | -0.923 | -0.959 | 24.149 | -9.960 | -9.960 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 472 | SER | 0 | -0.051 | -0.037 | 27.662 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 473 | SER | 0 | 0.019 | 0.000 | 30.140 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 474 | ARG | 1 | 0.898 | 0.961 | 33.920 | 7.846 | 7.846 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 475 | VAL | 0 | 0.035 | 0.026 | 34.517 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 477 | ASN | 0 | 0.011 | 0.001 | 38.088 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 478 | TYR | 0 | -0.047 | -0.065 | 35.194 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 479 | TYR | 0 | -0.010 | -0.011 | 39.289 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 480 | GLY | 0 | 0.029 | 0.025 | 43.272 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 481 | MET | 0 | -0.078 | -0.008 | 37.319 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 482 | SER | 0 | 0.019 | 0.005 | 42.374 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 483 | GLU | -1 | -0.809 | -0.897 | 42.184 | -6.916 | -6.916 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 485 | SER | 0 | 0.068 | 0.034 | 41.940 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 486 | SER | 0 | 0.027 | 0.010 | 42.647 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 487 | SER | 0 | 0.059 | 0.037 | 42.354 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 488 | ARG | 1 | 0.786 | 0.871 | 35.429 | 8.384 | 8.384 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 489 | TRP | 0 | -0.004 | -0.004 | 36.583 | -0.373 | -0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 490 | GLU | -1 | -0.958 | -1.004 | 38.258 | -7.303 | -7.303 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 491 | ARG | 0 | -0.058 | -0.019 | 32.425 | 0.891 | 0.891 | 0.000 | 0.000 | 0.000 | 0.000 |