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: 4G47N
Calculation Name: 2BB5-B-Xray549
Preferred Name:
Target Type:
Ligand Name: cobalamin
Ligand 3-letter code: B12
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2BB5
Chain ID: B
UniProt ID: P20062
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 | 406 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -7133795.93821 |
|---|---|
| FMO2-HF: Nuclear repulsion | 6972746.818354 |
| FMO2-HF: Total energy | -161049.119856 |
| FMO2-MP2: Total energy | -161514.068644 |
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(B:1:GLU)
Summations of interaction energy for
fragment #1(B:1:GLU)
| 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. |
| -30.43 | -27.858 | 7.555 | -3.989 | -6.137 | -0.028 |
Interaction energy analysis for fragmet #1(B:1:GLU)
| 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 | B | 3 | CYS | 0 | 0.006 | 0.012 | 3.345 | -2.400 | -0.194 | -0.011 | -0.870 | -1.325 | -0.003 |
| 4 | B | 4 | GLU | -1 | -0.834 | -0.939 | 1.887 | -16.538 | -17.468 | 7.550 | -2.804 | -3.815 | -0.027 |
| 5 | B | 5 | ILE | 0 | 0.009 | 0.010 | 4.806 | 2.029 | 2.173 | -0.001 | -0.019 | -0.123 | 0.000 |
| 235 | B | 236 | MET | 0 | -0.014 | 0.008 | 3.748 | 2.412 | 2.692 | 0.006 | -0.124 | -0.163 | 0.001 |
| 236 | B | 237 | THR | 0 | -0.072 | -0.039 | 4.008 | 2.617 | 3.139 | 0.014 | -0.146 | -0.391 | 0.001 |
| 237 | B | 238 | SER | 0 | 0.016 | 0.001 | 4.691 | -1.690 | -1.593 | -0.001 | -0.007 | -0.089 | 0.000 |
| 238 | B | 239 | PRO | 0 | 0.002 | 0.001 | 4.618 | -0.859 | -0.653 | -0.001 | -0.018 | -0.187 | 0.000 |
| 239 | B | 240 | MET | 0 | -0.054 | -0.018 | 5.602 | -3.547 | -3.500 | -0.001 | -0.001 | -0.044 | 0.000 |
| 6 | B | 6 | PRO | 0 | -0.026 | -0.023 | 7.229 | -0.383 | -0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | B | 7 | GLU | -1 | -0.884 | -0.931 | 8.426 | -2.829 | -2.829 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | B | 8 | MET | 0 | -0.030 | -0.010 | 11.474 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | B | 9 | ASP | -1 | -0.796 | -0.903 | 14.885 | -1.757 | -1.757 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | B | 10 | SER | 0 | 0.055 | 0.038 | 18.366 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | B | 11 | HIS | 1 | 0.921 | 0.952 | 19.291 | 1.394 | 1.394 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | B | 12 | LEU | 0 | -0.058 | -0.032 | 19.309 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | B | 13 | VAL | 0 | 0.004 | 0.000 | 15.941 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | B | 14 | GLU | -1 | -0.838 | -0.932 | 19.130 | -0.910 | -0.910 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | B | 15 | LYS | 1 | 0.901 | 0.957 | 22.398 | 1.128 | 1.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | B | 16 | LEU | 0 | 0.017 | 0.016 | 18.834 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | B | 17 | GLY | 0 | 0.046 | 0.013 | 22.303 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | B | 18 | GLN | 0 | -0.003 | -0.022 | 23.445 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | B | 19 | HIS | 0 | 0.020 | 0.021 | 25.829 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | B | 20 | LEU | 0 | -0.044 | -0.023 | 22.165 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | B | 21 | LEU | 0 | 0.023 | 0.025 | 26.611 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | B | 22 | PRO | 0 | 0.025 | 0.017 | 28.911 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | B | 23 | TRP | 0 | -0.020 | -0.014 | 28.995 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | B | 24 | MET | 0 | -0.054 | -0.022 | 26.921 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | B | 25 | ASP | -1 | -0.816 | -0.895 | 31.011 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | B | 26 | ARG | 1 | 0.827 | 0.930 | 33.688 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | B | 27 | LEU | 0 | -0.014 | -0.018 | 33.250 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | B | 28 | SER | 0 | 0.013 | 0.014 | 35.339 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | B | 29 | LEU | 0 | 0.037 | 0.000 | 34.837 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | B | 30 | GLU | -1 | -0.899 | -0.945 | 34.583 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | B | 31 | HIS | 0 | -0.013 | -0.028 | 32.874 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | B | 32 | LEU | 0 | -0.065 | -0.009 | 31.119 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | B | 33 | ASN | 0 | 0.038 | -0.003 | 25.699 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | B | 34 | PRO | 0 | -0.016 | -0.019 | 24.376 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | B | 35 | SER | 0 | 0.023 | 0.008 | 21.018 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | B | 36 | ILE | 0 | 0.029 | 0.021 | 21.219 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | B | 37 | TYR | 0 | -0.003 | 0.007 | 22.605 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | B | 38 | VAL | 0 | -0.019 | -0.016 | 17.216 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | B | 39 | GLY | 0 | 0.022 | 0.010 | 17.866 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | B | 40 | LEU | 0 | -0.008 | -0.006 | 18.158 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | B | 41 | ARG | 1 | 0.882 | 0.956 | 19.139 | -0.738 | -0.738 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | B | 42 | LEU | 0 | -0.025 | -0.005 | 13.418 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | B | 43 | SER | 0 | -0.006 | -0.001 | 13.951 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | B | 44 | SER | 0 | 0.026 | 0.005 | 14.887 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | B | 45 | LEU | 0 | -0.014 | 0.000 | 16.612 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | B | 46 | GLN | 0 | 0.012 | -0.005 | 20.272 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | B | 47 | ALA | 0 | 0.009 | 0.009 | 23.202 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | B | 48 | GLY | 0 | 0.046 | 0.022 | 26.570 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | B | 49 | THR | 0 | -0.002 | -0.012 | 28.157 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | B | 50 | LYS | 1 | 0.878 | 0.927 | 29.731 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | B | 51 | GLU | -1 | -0.704 | -0.838 | 24.086 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | B | 52 | ASP | -1 | -0.905 | -0.953 | 28.022 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | B | 53 | LEU | 0 | 0.008 | 0.011 | 29.951 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | B | 54 | TYR | 0 | 0.046 | 0.043 | 27.553 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | B | 55 | LEU | 0 | -0.021 | -0.012 | 26.286 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | B | 56 | HIS | 0 | -0.023 | -0.010 | 29.233 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | B | 57 | SER | 0 | 0.017 | -0.008 | 32.884 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | B | 58 | LEU | 0 | -0.023 | -0.005 | 26.911 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | B | 59 | LYS | 1 | 0.818 | 0.879 | 28.725 | -0.650 | -0.650 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | B | 60 | LEU | 0 | -0.008 | 0.005 | 32.147 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | B | 61 | GLY | 0 | 0.027 | 0.012 | 34.804 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | B | 62 | TYR | 0 | 0.027 | -0.014 | 29.196 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | B | 63 | GLN | 0 | -0.034 | -0.010 | 32.551 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | B | 64 | GLN | 0 | 0.007 | 0.002 | 35.019 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | B | 65 | CYS | 0 | -0.016 | 0.007 | 36.593 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | B | 66 | LEU | 0 | -0.009 | 0.010 | 32.588 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | B | 67 | LEU | 0 | -0.133 | -0.075 | 34.966 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | B | 68 | GLY | 0 | 0.023 | -0.002 | 38.731 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | B | 69 | SER | 0 | 0.063 | 0.042 | 42.233 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | B | 70 | ALA | 0 | -0.042 | -0.022 | 45.556 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | B | 71 | PHE | 0 | -0.045 | -0.030 | 46.313 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | B | 72 | SER | 0 | -0.047 | -0.012 | 46.256 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | B | 73 | GLU | -1 | -0.980 | -0.976 | 48.258 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | B | 74 | ASP | -1 | -0.922 | -0.969 | 47.652 | 0.391 | 0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | B | 75 | ASP | -1 | -0.860 | -0.912 | 47.810 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | B | 76 | GLY | 0 | -0.010 | -0.019 | 47.770 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | B | 77 | ASP | -1 | -0.911 | -0.951 | 42.417 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | B | 78 | CYS | 0 | 0.027 | 0.022 | 43.904 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | B | 79 | GLN | 0 | -0.092 | -0.085 | 39.668 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | B | 80 | GLY | 0 | 0.038 | 0.048 | 39.153 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | B | 81 | LYS | 1 | 0.834 | 0.909 | 36.632 | -0.489 | -0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | B | 82 | PRO | 0 | -0.027 | -0.004 | 31.429 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | B | 83 | SER | 0 | 0.052 | 0.013 | 30.482 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | B | 84 | MET | 0 | 0.033 | -0.005 | 29.605 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | B | 85 | GLY | 0 | 0.042 | 0.026 | 26.190 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | B | 86 | GLN | 0 | 0.045 | 0.036 | 25.442 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | B | 87 | LEU | 0 | 0.000 | 0.007 | 26.803 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | B | 88 | ALA | 0 | -0.002 | -0.007 | 23.085 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | B | 89 | LEU | 0 | 0.035 | 0.012 | 20.783 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | B | 90 | TYR | 0 | 0.026 | 0.017 | 23.158 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | B | 91 | LEU | 0 | -0.017 | -0.015 | 23.171 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | B | 92 | LEU | 0 | 0.032 | 0.022 | 17.533 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | B | 93 | ALA | 0 | 0.030 | 0.015 | 20.245 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | B | 94 | LEU | 0 | -0.041 | -0.021 | 22.663 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | B | 95 | ARG | 1 | 0.793 | 0.901 | 18.056 | -2.191 | -2.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | B | 96 | ALA | 0 | 0.026 | 0.014 | 18.795 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | B | 97 | ASN | 0 | -0.022 | -0.012 | 19.791 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | B | 98 | CYS | 0 | -0.073 | -0.035 | 16.781 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | B | 99 | GLU | -1 | -0.876 | -0.897 | 21.744 | 0.738 | 0.738 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | B | 100 | PHE | 0 | -0.028 | -0.018 | 21.108 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | B | 101 | VAL | 0 | -0.006 | 0.003 | 25.404 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | B | 102 | ARG | 1 | 0.953 | 0.968 | 26.819 | -0.968 | -0.968 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | B | 103 | GLY | 0 | 0.033 | 0.021 | 31.465 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | B | 104 | HIS | 0 | 0.094 | 0.035 | 34.212 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | B | 105 | LYS | 1 | 0.917 | 0.949 | 34.903 | -0.601 | -0.601 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | B | 106 | GLY | 0 | 0.019 | 0.005 | 31.228 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | B | 107 | ASP | -1 | -0.893 | -0.947 | 31.366 | 0.975 | 0.975 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | B | 108 | ARG | 1 | 0.920 | 0.957 | 33.184 | -0.607 | -0.607 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | B | 109 | LEU | 0 | 0.047 | 0.034 | 30.465 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | B | 110 | VAL | 0 | 0.002 | -0.005 | 27.720 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | B | 111 | SER | 0 | -0.046 | -0.022 | 29.922 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | B | 112 | GLN | 0 | 0.030 | 0.001 | 32.941 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | B | 113 | LEU | 0 | 0.001 | 0.009 | 25.069 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | B | 114 | LYS | 1 | 0.869 | 0.922 | 28.525 | -1.282 | -1.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | B | 115 | TRP | 0 | -0.015 | -0.001 | 30.207 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | B | 116 | PHE | 0 | 0.029 | 0.024 | 27.249 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | B | 117 | LEU | 0 | -0.016 | 0.000 | 25.465 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | B | 118 | GLU | -1 | -0.833 | -0.908 | 29.381 | 1.076 | 1.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | B | 119 | ASP | -1 | -0.877 | -0.946 | 32.356 | 0.786 | 0.786 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | B | 120 | GLU | -1 | -0.744 | -0.851 | 30.109 | 0.904 | 0.904 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | B | 121 | LYS | 1 | 0.731 | 0.864 | 30.571 | -1.109 | -1.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | B | 122 | ARG | 1 | 0.848 | 0.910 | 31.870 | -0.871 | -0.871 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | B | 123 | ALA | 0 | 0.020 | 0.024 | 33.824 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | B | 124 | ILE | 0 | -0.034 | -0.013 | 29.270 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | B | 125 | GLY | 0 | 0.040 | 0.033 | 33.609 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | B | 126 | HIS | 0 | -0.084 | -0.046 | 34.548 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | B | 127 | ASP | -1 | -0.817 | -0.922 | 29.787 | 1.285 | 1.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | B | 128 | HIS | 0 | -0.045 | -0.036 | 31.887 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | B | 129 | LYS | 1 | 0.884 | 0.948 | 34.386 | -0.679 | -0.679 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | B | 130 | GLY | 0 | 0.125 | 0.073 | 34.631 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | B | 131 | HIS | 0 | -0.045 | -0.022 | 32.251 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | B | 132 | PRO | 0 | -0.049 | -0.010 | 28.534 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | B | 133 | HIS | 0 | 0.016 | -0.013 | 31.683 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | B | 134 | THR | 0 | -0.054 | -0.033 | 29.616 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | B | 135 | SER | 0 | 0.001 | -0.017 | 26.418 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | B | 136 | TYR | 0 | 0.070 | 0.014 | 23.915 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | B | 137 | TYR | 0 | 0.032 | 0.024 | 19.506 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | B | 138 | GLN | 0 | 0.039 | 0.002 | 22.168 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | B | 139 | TYR | 0 | -0.018 | -0.022 | 24.250 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | B | 140 | GLY | 0 | 0.028 | 0.003 | 20.446 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | B | 141 | LEU | 0 | 0.014 | 0.001 | 19.811 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | B | 142 | GLY | 0 | 0.045 | 0.013 | 20.862 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | B | 143 | ILE | 0 | -0.016 | -0.014 | 20.127 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | B | 144 | LEU | 0 | -0.025 | -0.007 | 14.977 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | B | 145 | ALA | 0 | 0.021 | 0.016 | 18.758 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | B | 146 | LEU | 0 | -0.021 | -0.017 | 21.027 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | B | 147 | CYS | 0 | -0.033 | 0.001 | 12.425 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | B | 148 | LEU | 0 | 0.021 | 0.009 | 14.859 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | B | 149 | HIS | 0 | -0.058 | -0.032 | 18.786 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | B | 150 | GLN | 0 | -0.049 | -0.027 | 18.602 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | B | 151 | LYS | 1 | 0.882 | 0.951 | 22.639 | -1.530 | -1.530 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | B | 152 | ARG | 1 | 0.962 | 0.994 | 23.328 | -1.928 | -1.928 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | B | 153 | VAL | 0 | 0.025 | 0.019 | 23.785 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | B | 154 | HIS | 0 | 0.025 | 0.017 | 26.486 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | B | 155 | ASP | -1 | -0.794 | -0.909 | 26.310 | 1.746 | 1.746 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | B | 156 | SER | 0 | 0.016 | 0.016 | 27.222 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | B | 157 | VAL | 0 | 0.007 | 0.007 | 26.443 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | B | 158 | VAL | 0 | 0.009 | 0.010 | 21.924 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | B | 159 | ASP | -1 | -0.771 | -0.856 | 24.239 | 1.589 | 1.589 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | B | 160 | LYS | 1 | 0.865 | 0.954 | 26.297 | -1.087 | -1.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | B | 161 | LEU | 0 | -0.015 | 0.006 | 20.027 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | B | 162 | LEU | 0 | -0.097 | -0.054 | 20.643 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | B | 163 | TYR | 0 | 0.020 | 0.014 | 23.007 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | B | 164 | ALA | 0 | -0.025 | -0.013 | 24.498 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | B | 165 | VAL | 0 | -0.046 | -0.022 | 19.077 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | B | 166 | GLU | -1 | -0.891 | -0.924 | 21.962 | 1.507 | 1.507 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | B | 167 | PRO | 0 | -0.035 | -0.013 | 24.216 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | B | 168 | PHE | 0 | -0.015 | -0.017 | 25.291 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | B | 169 | HIS | 0 | -0.049 | -0.033 | 21.644 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | B | 170 | GLN | 0 | 0.031 | 0.020 | 25.613 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | B | 171 | GLY | 0 | 0.055 | 0.022 | 26.189 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | B | 172 | HIS | 0 | 0.018 | 0.009 | 23.535 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | B | 173 | HIS | 0 | 0.068 | 0.038 | 22.193 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | B | 174 | SER | 0 | -0.047 | 0.006 | 21.837 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | B | 175 | VAL | 0 | 0.033 | 0.014 | 16.693 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | B | 176 | ASP | -1 | -0.803 | -0.883 | 17.208 | 1.443 | 1.443 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | B | 177 | THR | 0 | -0.050 | -0.045 | 18.272 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | B | 178 | ALA | 0 | 0.038 | 0.024 | 17.484 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | B | 179 | ALA | 0 | 0.007 | 0.003 | 13.826 | 0.440 | 0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | B | 180 | MET | 0 | -0.039 | -0.001 | 14.212 | 0.660 | 0.660 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | B | 181 | ALA | 0 | 0.028 | 0.005 | 16.579 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | B | 182 | GLY | 0 | 0.025 | 0.018 | 13.481 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | B | 183 | LEU | 0 | -0.006 | 0.006 | 10.572 | 0.861 | 0.861 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | B | 184 | ALA | 0 | 0.005 | 0.007 | 13.105 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | B | 185 | PHE | 0 | 0.014 | -0.014 | 15.204 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | B | 186 | THR | 0 | -0.019 | -0.027 | 9.063 | 0.471 | 0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | B | 188 | LEU | 0 | 0.008 | 0.000 | 14.519 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | B | 189 | LYS | 1 | 0.878 | 0.934 | 12.242 | -5.860 | -5.860 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | B | 190 | ARG | 1 | 0.868 | 0.942 | 6.567 | -14.448 | -14.448 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | B | 191 | SER | 0 | 0.055 | 0.029 | 13.829 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | B | 192 | ASN | 0 | -0.059 | -0.026 | 17.322 | -0.446 | -0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | B | 193 | PHE | 0 | 0.047 | 0.013 | 19.073 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | B | 194 | ASN | 0 | -0.032 | -0.040 | 21.496 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | B | 195 | PRO | 0 | 0.014 | 0.006 | 22.949 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | B | 196 | GLY | 0 | 0.020 | 0.024 | 24.078 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | B | 197 | ARG | 1 | 0.790 | 0.850 | 23.078 | -1.670 | -1.670 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | B | 198 | ARG | 1 | 0.911 | 0.970 | 15.949 | -3.461 | -3.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | B | 199 | GLN | 0 | 0.006 | -0.009 | 19.084 | 0.452 | 0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | B | 200 | ARG | 1 | 0.958 | 0.969 | 19.910 | -1.544 | -1.544 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | B | 201 | ILE | 0 | 0.057 | 0.021 | 16.516 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | B | 202 | THR | 0 | -0.068 | -0.027 | 14.630 | 0.567 | 0.567 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | B | 203 | MET | 0 | -0.006 | -0.001 | 15.746 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | B | 204 | ALA | 0 | 0.057 | 0.053 | 17.888 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | B | 205 | ILE | 0 | -0.011 | -0.008 | 11.363 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | B | 206 | ARG | 1 | 0.852 | 0.913 | 13.376 | -2.299 | -2.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | B | 207 | THR | 0 | 0.047 | 0.017 | 14.707 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | B | 208 | VAL | 0 | 0.030 | 0.017 | 13.715 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | B | 209 | ARG | 1 | 0.846 | 0.926 | 8.376 | -6.348 | -6.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | B | 210 | GLU | -1 | -0.897 | -0.932 | 13.057 | 1.802 | 1.802 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | B | 211 | GLU | -1 | -0.892 | -0.960 | 16.204 | 1.337 | 1.337 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | B | 212 | ILE | 0 | -0.008 | -0.009 | 13.194 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | B | 213 | LEU | 0 | -0.049 | -0.029 | 11.607 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | B | 214 | LYS | 1 | 0.937 | 0.978 | 15.228 | -1.313 | -1.313 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | B | 215 | ALA | 0 | -0.010 | 0.005 | 18.212 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | B | 216 | GLN | 0 | -0.049 | -0.029 | 14.107 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | B | 217 | THR | 0 | -0.036 | -0.041 | 18.435 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | B | 218 | PRO | 0 | -0.022 | -0.024 | 20.246 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | B | 219 | GLU | -1 | -0.846 | -0.903 | 21.595 | -0.475 | -0.475 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | B | 220 | GLY | 0 | -0.004 | -0.007 | 17.625 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | B | 221 | HIS | 0 | -0.001 | 0.010 | 16.336 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | B | 222 | PHE | 0 | -0.003 | -0.003 | 12.051 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | B | 223 | GLY | 0 | 0.061 | 0.022 | 17.424 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | B | 224 | ASN | 0 | -0.005 | -0.005 | 20.361 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | B | 225 | VAL | 0 | 0.047 | 0.032 | 19.861 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | B | 226 | TYR | 0 | -0.062 | -0.064 | 19.626 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | B | 227 | SER | 0 | 0.003 | -0.023 | 18.897 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | B | 228 | THR | 0 | -0.038 | -0.021 | 14.837 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | B | 229 | PRO | 0 | -0.001 | 0.003 | 14.046 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | B | 230 | LEU | 0 | 0.037 | 0.020 | 12.815 | 0.479 | 0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | B | 231 | ALA | 0 | 0.015 | 0.005 | 12.596 | 0.724 | 0.724 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | B | 232 | LEU | 0 | 0.010 | -0.003 | 9.402 | 0.936 | 0.936 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | B | 233 | GLN | 0 | -0.009 | 0.002 | 8.180 | 1.249 | 1.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | B | 234 | PHE | 0 | -0.024 | -0.001 | 8.618 | 1.682 | 1.682 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | B | 235 | LEU | 0 | 0.003 | 0.003 | 7.337 | 2.528 | 2.528 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | B | 241 | PRO | 0 | 0.062 | 0.024 | 5.824 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | B | 242 | GLY | 0 | 0.002 | 0.000 | 7.597 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | B | 243 | ALA | 0 | 0.012 | -0.006 | 10.741 | -0.747 | -0.747 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | B | 244 | GLU | -1 | -0.909 | -0.959 | 10.326 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | B | 245 | LEU | 0 | 0.030 | 0.006 | 6.257 | -0.429 | -0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | B | 246 | GLY | 0 | 0.038 | 0.035 | 7.698 | -0.789 | -0.789 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | B | 247 | THR | 0 | -0.004 | -0.010 | 8.553 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | B | 248 | ALA | 0 | -0.003 | 0.015 | 11.238 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | B | 250 | LEU | 0 | -0.010 | -0.001 | 8.047 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | B | 251 | LYS | 1 | 0.906 | 0.960 | 10.805 | 1.188 | 1.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | B | 252 | ALA | 0 | 0.039 | 0.021 | 12.149 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | B | 253 | ARG | 1 | 0.806 | 0.898 | 10.965 | 4.910 | 4.910 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | B | 254 | VAL | 0 | -0.016 | -0.003 | 13.444 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | B | 255 | ALA | 0 | 0.047 | 0.035 | 16.643 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | B | 256 | LEU | 0 | -0.016 | 0.000 | 14.109 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | B | 257 | LEU | 0 | -0.014 | -0.022 | 16.373 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | B | 258 | ALA | 0 | 0.034 | 0.026 | 18.153 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | B | 259 | SER | 0 | 0.012 | -0.020 | 20.971 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | B | 260 | LEU | 0 | -0.081 | -0.034 | 17.694 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | B | 261 | GLN | 0 | -0.058 | -0.045 | 21.499 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | B | 262 | ASP | -1 | -0.936 | -0.947 | 23.634 | -0.558 | -0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | B | 263 | GLY | 0 | 0.011 | 0.021 | 24.962 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | B | 264 | ALA | 0 | 0.023 | 0.009 | 23.850 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | B | 265 | PHE | 0 | -0.043 | -0.021 | 19.110 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | B | 266 | GLN | 0 | 0.008 | 0.006 | 24.094 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | B | 267 | ASN | 0 | -0.019 | -0.025 | 25.812 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | B | 268 | ALA | 0 | 0.053 | 0.017 | 24.746 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | B | 269 | LEU | 0 | 0.007 | 0.017 | 22.565 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | B | 270 | MET | 0 | -0.017 | 0.014 | 19.359 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | B | 271 | ILE | 0 | 0.010 | 0.010 | 19.938 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | B | 272 | SER | 0 | -0.074 | -0.039 | 19.388 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | B | 273 | GLN | 0 | 0.012 | -0.012 | 16.829 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | B | 274 | LEU | 0 | -0.002 | 0.008 | 14.863 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | B | 275 | LEU | 0 | -0.004 | -0.014 | 14.790 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | B | 276 | PRO | 0 | -0.021 | 0.006 | 12.793 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | B | 277 | VAL | 0 | 0.029 | 0.007 | 10.023 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | B | 278 | LEU | 0 | -0.034 | -0.021 | 10.028 | -0.970 | -0.970 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | B | 279 | ASN | 0 | -0.053 | -0.022 | 11.315 | -1.411 | -1.411 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | B | 280 | HIS | 1 | 0.841 | 0.928 | 5.782 | 6.218 | 6.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | B | 281 | LYS | 1 | 0.881 | 0.971 | 7.555 | -0.531 | -0.531 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | B | 282 | THR | 0 | 0.028 | -0.008 | 6.896 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | B | 283 | TYR | 0 | 0.016 | -0.013 | 10.091 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | B | 284 | ILE | 0 | -0.024 | -0.019 | 8.866 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | B | 285 | ASP | -1 | -0.788 | -0.890 | 9.188 | 5.433 | 5.433 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | B | 286 | LEU | 0 | 0.004 | 0.010 | 11.429 | -0.628 | -0.628 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | B | 287 | ILE | 0 | -0.039 | -0.019 | 12.251 | -0.366 | -0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | B | 288 | PHE | 0 | -0.077 | -0.049 | 12.256 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | B | 289 | PRO | 0 | 0.011 | 0.026 | 14.225 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | B | 290 | ASP | -1 | -0.828 | -0.925 | 15.087 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | B | 292 | LEU | 0 | -0.016 | -0.011 | 19.222 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | B | 293 | ALA | 0 | -0.018 | 0.000 | 15.692 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | B | 294 | PRO | 0 | -0.040 | -0.018 | 17.454 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | B | 295 | ARG | 1 | 0.784 | 0.882 | 17.860 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | B | 296 | VAL | 0 | -0.020 | -0.004 | 19.914 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | B | 297 | MET | 0 | -0.015 | -0.012 | 22.146 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | B | 298 | LEU | 0 | -0.043 | -0.012 | 23.216 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | B | 299 | GLU | -1 | -0.883 | -0.941 | 26.356 | -0.431 | -0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | B | 300 | PRO | 0 | -0.064 | -0.051 | 29.585 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | B | 301 | ALA | 0 | -0.016 | -0.005 | 30.538 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | B | 302 | ALA | 0 | -0.033 | -0.023 | 31.954 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | B | 303 | GLU | -1 | -0.877 | -0.944 | 33.530 | -0.466 | -0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | B | 304 | THR | 0 | -0.066 | -0.017 | 33.952 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | B | 305 | ILE | 0 | 0.006 | 0.001 | 35.870 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | B | 306 | PRO | 0 | -0.020 | -0.008 | 38.193 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | B | 307 | GLN | 0 | -0.006 | -0.001 | 38.122 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | B | 308 | THR | 0 | -0.005 | -0.001 | 41.350 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | B | 309 | GLN | 0 | 0.004 | 0.001 | 44.382 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | B | 310 | GLU | -1 | -0.917 | -0.965 | 44.180 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | B | 311 | ILE | 0 | -0.062 | -0.022 | 46.673 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | B | 312 | ILE | 0 | 0.012 | 0.012 | 42.876 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | B | 313 | SER | 0 | -0.039 | -0.019 | 47.335 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | B | 314 | VAL | 0 | 0.038 | 0.011 | 42.754 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | B | 315 | THR | 0 | -0.056 | -0.021 | 45.702 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | B | 316 | LEU | 0 | 0.020 | 0.027 | 43.715 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | B | 317 | GLN | 0 | 0.009 | -0.007 | 45.124 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | B | 318 | VAL | 0 | 0.006 | 0.005 | 44.826 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | B | 319 | LEU | 0 | 0.026 | 0.026 | 45.390 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | B | 320 | SER | 0 | -0.038 | -0.033 | 44.659 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | B | 321 | LEU | 0 | 0.018 | -0.005 | 46.858 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | B | 322 | LEU | 0 | 0.007 | 0.009 | 49.668 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | B | 323 | PRO | 0 | -0.024 | 0.009 | 53.412 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | B | 324 | PRO | 0 | -0.011 | 0.001 | 50.929 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | B | 325 | TYR | 0 | 0.042 | 0.025 | 48.689 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | B | 326 | ARG | 1 | 0.925 | 0.926 | 48.418 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | B | 327 | GLN | 0 | -0.023 | -0.002 | 49.931 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | B | 328 | SER | 0 | -0.016 | 0.000 | 49.624 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | B | 329 | ILE | 0 | 0.006 | 0.009 | 47.573 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | B | 330 | SER | 0 | -0.005 | 0.002 | 48.511 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | B | 331 | VAL | 0 | 0.001 | -0.011 | 44.024 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | B | 332 | LEU | 0 | 0.008 | 0.018 | 44.414 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | B | 333 | ALA | 0 | 0.067 | 0.049 | 42.178 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | B | 334 | GLY | 0 | -0.021 | -0.015 | 38.598 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | B | 335 | SER | 0 | -0.031 | -0.035 | 38.648 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | B | 336 | THR | 0 | -0.058 | -0.040 | 36.410 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | B | 337 | VAL | 0 | 0.029 | 0.004 | 37.623 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | B | 338 | GLU | -1 | -0.866 | -0.942 | 38.271 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | B | 339 | ASP | -1 | -0.809 | -0.902 | 40.204 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | B | 340 | VAL | 0 | -0.001 | 0.003 | 42.268 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | B | 341 | LEU | 0 | -0.031 | -0.007 | 40.618 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | B | 342 | LYS | 1 | 0.798 | 0.890 | 40.623 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | B | 343 | LYS | 1 | 0.855 | 0.912 | 46.233 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | B | 344 | ALA | 0 | -0.003 | -0.008 | 47.744 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | B | 345 | HIS | 0 | -0.025 | -0.013 | 48.441 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | B | 346 | GLU | -1 | -0.883 | -0.926 | 49.833 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | B | 347 | LEU | 0 | -0.050 | -0.008 | 52.224 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | B | 348 | GLY | 0 | 0.009 | -0.010 | 53.655 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | B | 349 | GLY | 0 | -0.033 | 0.006 | 54.070 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | B | 350 | PHE | 0 | -0.003 | -0.031 | 44.976 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | B | 351 | THR | 0 | 0.038 | 0.016 | 48.833 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | B | 352 | TYR | 0 | -0.020 | -0.023 | 41.527 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | B | 353 | GLU | -1 | -0.864 | -0.912 | 43.382 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | B | 354 | THR | 0 | -0.065 | -0.044 | 38.280 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | B | 355 | GLN | 0 | 0.040 | 0.032 | 36.244 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | B | 356 | ALA | 0 | 0.039 | 0.034 | 34.996 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | B | 357 | SER | 0 | -0.015 | -0.034 | 30.530 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | B | 358 | LEU | 0 | -0.014 | -0.014 | 25.422 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | B | 359 | SER | 0 | 0.002 | 0.003 | 27.023 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | B | 360 | GLY | 0 | 0.026 | 0.029 | 28.062 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | B | 361 | PRO | 0 | -0.010 | 0.015 | 31.672 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | B | 362 | TYR | 0 | 0.004 | -0.001 | 32.475 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | B | 363 | LEU | 0 | 0.001 | -0.003 | 34.726 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | B | 364 | THR | 0 | -0.034 | -0.022 | 37.426 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | B | 365 | SER | 0 | 0.010 | 0.000 | 39.762 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | B | 366 | VAL | 0 | 0.042 | 0.021 | 42.532 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | B | 367 | MET | 0 | -0.049 | -0.012 | 45.290 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | B | 368 | GLY | 0 | 0.019 | 0.021 | 48.222 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | B | 369 | LYS | 1 | 0.788 | 0.905 | 44.883 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | B | 370 | ALA | 0 | 0.049 | 0.013 | 43.809 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | B | 371 | ALA | 0 | -0.061 | -0.031 | 39.749 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | B | 372 | GLY | 0 | 0.006 | 0.000 | 41.644 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | B | 373 | GLU | -1 | -0.945 | -0.974 | 38.225 | 0.565 | 0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | B | 374 | ARG | 1 | 0.795 | 0.873 | 31.545 | -0.685 | -0.685 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | B | 375 | GLU | -1 | -0.823 | -0.918 | 37.204 | 0.343 | 0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | B | 376 | PHE | 0 | -0.004 | -0.004 | 33.006 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | B | 377 | TRP | 0 | 0.021 | -0.002 | 37.224 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | B | 378 | GLN | 0 | -0.004 | 0.003 | 33.480 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | B | 379 | LEU | 0 | 0.018 | 0.011 | 33.995 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | B | 380 | LEU | 0 | -0.059 | -0.033 | 35.347 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | B | 381 | ARG | 1 | 0.904 | 0.959 | 32.884 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | B | 382 | ASP | -1 | -0.921 | -0.948 | 38.603 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | B | 383 | PRO | 0 | -0.011 | -0.001 | 39.552 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | B | 384 | ASN | 0 | 0.039 | -0.020 | 38.876 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | B | 385 | THR | 0 | -0.041 | 0.010 | 34.322 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | B | 386 | PRO | 0 | 0.030 | 0.007 | 31.719 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | B | 387 | LEU | 0 | -0.024 | -0.009 | 32.529 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | B | 388 | LEU | 0 | -0.040 | -0.023 | 26.302 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | B | 389 | GLN | 0 | 0.001 | -0.003 | 27.605 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | B | 390 | GLY | 0 | 0.079 | 0.042 | 29.931 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | B | 391 | ILE | 0 | 0.038 | 0.008 | 32.059 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | B | 392 | ALA | 0 | 0.027 | 0.033 | 33.674 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | B | 393 | ASP | -1 | -0.874 | -0.923 | 29.954 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | B | 394 | TYR | 0 | -0.065 | -0.060 | 32.391 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | B | 395 | ARG | 1 | 0.898 | 0.952 | 33.931 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | B | 396 | PRO | 0 | -0.032 | -0.008 | 36.365 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | B | 397 | LYS | 1 | 0.885 | 0.936 | 36.020 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | B | 398 | ASP | -1 | -0.774 | -0.898 | 40.735 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | B | 399 | GLY | 0 | -0.020 | 0.002 | 44.263 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | B | 400 | GLU | -1 | -0.796 | -0.856 | 38.097 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | B | 401 | THR | 0 | -0.007 | -0.015 | 42.766 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | B | 402 | ILE | 0 | -0.023 | -0.012 | 38.680 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | B | 403 | GLU | -1 | -0.816 | -0.886 | 40.798 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | B | 404 | LEU | 0 | -0.030 | -0.005 | 40.048 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | B | 405 | ARG | 1 | 0.798 | 0.848 | 39.348 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | B | 406 | LEU | 0 | -0.006 | 0.009 | 39.614 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | B | 407 | VAL | 0 | -0.033 | -0.015 | 36.128 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | B | 408 | SER | 0 | 0.021 | -0.006 | 37.672 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | B | 409 | TRP | -1 | -0.866 | -0.883 | 29.868 | 0.653 | 0.653 | 0.000 | 0.000 | 0.000 | 0.000 |