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: M811Z
Calculation Name: 5VIM-A-Xray547
Preferred Name:
Target Type:
Ligand Name: s-adenosylmethionine | sulfate ion
Ligand 3-letter code: SAM | SO4
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 5VIM
Chain ID: A
UniProt ID: Q32ZE1
Base Structure: X-ray
Registration Date: 2025-10-04
Reference: Sci Data 11, 1164 (2024).
DOI: https://doi.org/10.1038/s41597-024-03999-2
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptAll |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Homology Modeling |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE. |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 261 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -3492574.011874 |
|---|---|
| FMO2-HF: Nuclear repulsion | 3388777.931377 |
| FMO2-HF: Total energy | -103796.080497 |
| FMO2-MP2: Total energy | -104092.115274 |
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:5:GLY)
Summations of interaction energy for
fragment #1(A:5:GLY)
| 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. |
| 88.352 | 88.998 | -0.002 | -0.215 | -0.429 | 0 |
Interaction energy analysis for fragmet #1(A:5:GLY)
| 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 | 7 | THR | 0 | -0.002 | -0.014 | 3.832 | 3.231 | 3.877 | -0.002 | -0.215 | -0.429 | 0.000 |
| 4 | A | 8 | LEU | 0 | 0.006 | -0.010 | 6.376 | 3.926 | 3.926 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 9 | GLY | 0 | 0.052 | 0.012 | 9.706 | 2.880 | 2.880 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 10 | GLU | -1 | -0.832 | -0.916 | 5.646 | -50.971 | -50.971 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 11 | LYS | 1 | 0.990 | 1.007 | 8.633 | 30.770 | 30.770 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 12 | TRP | 0 | -0.044 | -0.028 | 10.085 | 2.479 | 2.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 13 | LYS | 1 | 0.803 | 0.901 | 12.523 | 20.417 | 20.417 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 14 | ALA | 0 | 0.028 | 0.012 | 10.944 | 1.684 | 1.684 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 15 | ARG | 1 | 0.863 | 0.898 | 13.046 | 18.566 | 18.566 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 16 | LEU | 0 | -0.039 | -0.029 | 15.655 | 1.496 | 1.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 17 | ASN | 0 | -0.073 | -0.059 | 15.557 | 1.775 | 1.775 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 18 | GLN | 0 | -0.007 | 0.009 | 14.019 | 0.968 | 0.968 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 19 | MET | 0 | -0.068 | 0.004 | 18.961 | 0.812 | 0.812 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 20 | SER | 0 | 0.049 | 0.035 | 21.780 | 0.526 | 0.526 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 21 | ALA | 0 | 0.039 | 0.003 | 25.361 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 22 | LEU | 0 | 0.020 | 0.003 | 27.817 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 23 | GLU | -1 | -0.859 | -0.930 | 22.489 | -13.741 | -13.741 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 24 | PHE | 0 | 0.088 | 0.027 | 22.612 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 25 | TYR | 0 | -0.067 | -0.053 | 25.323 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 26 | SER | 0 | 0.033 | 0.022 | 27.923 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 27 | TYR | 0 | 0.034 | 0.002 | 19.659 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 28 | LYS | 1 | 0.875 | 0.957 | 25.007 | 10.658 | 10.658 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 29 | LYS | 1 | 0.837 | 0.887 | 26.008 | 9.703 | 9.703 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 30 | SER | 0 | 0.034 | 0.024 | 25.930 | 0.596 | 0.596 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 31 | GLY | 0 | 0.037 | 0.032 | 26.770 | -0.482 | -0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 32 | ILE | 0 | -0.090 | -0.028 | 26.536 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 33 | THR | 0 | 0.015 | 0.015 | 29.029 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 34 | GLU | -1 | -0.884 | -0.943 | 31.478 | -9.886 | -9.886 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 35 | VAL | 0 | 0.021 | 0.037 | 34.141 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 36 | CYS | 0 | 0.019 | 0.017 | 37.286 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 37 | ARG | 1 | 0.828 | 0.882 | 37.926 | 8.213 | 8.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 38 | GLU | -1 | -0.848 | -0.911 | 40.689 | -8.037 | -8.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 39 | GLU | -1 | -0.813 | -0.889 | 43.941 | -6.713 | -6.713 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 40 | ALA | 0 | 0.031 | 0.011 | 43.044 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 41 | ARG | 1 | 0.806 | 0.888 | 38.186 | 8.207 | 8.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 42 | ARG | 1 | 0.910 | 0.959 | 44.645 | 6.345 | 6.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 43 | ALA | 0 | 0.057 | 0.026 | 48.288 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 44 | LEU | 0 | -0.006 | -0.008 | 44.058 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 45 | LYS | 1 | 0.861 | 0.939 | 47.078 | 6.599 | 6.599 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 46 | ASP | -1 | -0.902 | -0.948 | 48.763 | -6.165 | -6.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 47 | GLY | 0 | 0.011 | 0.020 | 50.896 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 48 | VAL | 0 | -0.039 | -0.025 | 51.211 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 49 | ALA | 0 | 0.024 | 0.012 | 50.151 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 50 | THR | 0 | 0.018 | 0.001 | 50.576 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 51 | GLY | 0 | 0.035 | 0.023 | 51.061 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 52 | GLY | 0 | 0.064 | 0.043 | 48.048 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 53 | HIS | 0 | -0.045 | -0.035 | 45.353 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 54 | ALA | 0 | 0.052 | 0.043 | 40.151 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 55 | VAL | 0 | 0.077 | 0.046 | 39.760 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 56 | SER | 0 | -0.068 | -0.045 | 36.202 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 57 | ARG | 1 | 0.937 | 0.954 | 32.437 | 9.512 | 9.512 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 58 | GLY | 0 | 0.043 | 0.033 | 32.814 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 59 | SER | 0 | 0.014 | -0.015 | 33.842 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 60 | ALA | 0 | 0.038 | 0.025 | 34.934 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 61 | LYS | 1 | 0.797 | 0.883 | 26.966 | 11.820 | 11.820 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 62 | LEU | 0 | 0.023 | 0.018 | 31.630 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 63 | ARG | 1 | 0.930 | 0.975 | 33.478 | 8.434 | 8.434 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 64 | TRP | 0 | 0.010 | -0.001 | 27.830 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 65 | LEU | 0 | 0.010 | -0.008 | 27.491 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 66 | VAL | 0 | -0.020 | -0.002 | 31.593 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 67 | GLU | -1 | -0.873 | -0.942 | 34.964 | -8.646 | -8.646 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 68 | ARG | 1 | 0.803 | 0.903 | 31.013 | 9.794 | 9.794 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 69 | GLY | 0 | 0.011 | 0.018 | 32.364 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 70 | TYR | 0 | -0.030 | -0.025 | 27.244 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 71 | LEU | 0 | 0.008 | 0.006 | 30.297 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 72 | GLN | 0 | -0.003 | -0.011 | 32.850 | 0.448 | 0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 73 | PRO | 0 | -0.010 | 0.001 | 36.089 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 74 | TYR | 0 | -0.013 | -0.020 | 36.854 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 75 | GLY | 0 | 0.061 | 0.042 | 40.132 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 76 | LYS | 1 | 0.906 | 0.947 | 40.674 | 7.701 | 7.701 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 77 | VAL | 0 | 0.001 | -0.013 | 36.863 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 78 | VAL | 0 | 0.018 | 0.019 | 34.882 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 79 | ASP | -1 | -0.814 | -0.905 | 34.296 | -9.554 | -9.554 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 80 | LEU | 0 | 0.037 | 0.006 | 30.608 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 81 | GLY | 0 | 0.043 | 0.001 | 31.229 | -0.391 | -0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 82 | CYS | 0 | -0.050 | 0.000 | 32.478 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 83 | GLY | 0 | 0.012 | 0.015 | 35.114 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 84 | ARG | 1 | 0.912 | 0.934 | 36.121 | 8.712 | 8.712 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 85 | GLY | 0 | 0.067 | 0.034 | 37.947 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 86 | GLY | 0 | -0.062 | -0.029 | 37.283 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 87 | TRP | 0 | -0.008 | 0.008 | 28.682 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 88 | SER | 0 | 0.034 | -0.029 | 36.318 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 89 | TYR | 0 | -0.034 | -0.043 | 39.234 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 90 | TYR | 0 | 0.054 | 0.027 | 37.215 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 91 | ALA | 0 | 0.014 | 0.009 | 37.917 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 92 | ALA | 0 | 0.014 | 0.014 | 39.820 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 93 | THR | 0 | -0.021 | -0.009 | 42.240 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 94 | ILE | 0 | -0.014 | 0.003 | 39.521 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 95 | ARG | 1 | 0.990 | 0.985 | 43.008 | 6.925 | 6.925 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 96 | LYS | 1 | 0.945 | 0.964 | 41.657 | 7.848 | 7.848 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 97 | VAL | 0 | -0.025 | 0.022 | 40.733 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 98 | GLN | 0 | -0.041 | -0.022 | 43.446 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 99 | GLU | -1 | -0.817 | -0.902 | 44.076 | -7.168 | -7.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 100 | VAL | 0 | -0.002 | 0.009 | 40.138 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 101 | ARG | 1 | 0.802 | 0.900 | 40.227 | 7.499 | 7.499 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 102 | GLY | 0 | 0.067 | 0.036 | 37.774 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 103 | TYR | 0 | -0.005 | -0.011 | 36.010 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 104 | THR | 0 | -0.021 | -0.021 | 35.222 | -0.471 | -0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 105 | LYS | 1 | 0.925 | 0.960 | 30.777 | 10.287 | 10.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 106 | GLY | 0 | 0.026 | 0.019 | 36.035 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 107 | GLY | 0 | 0.015 | 0.002 | 37.506 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 108 | PRO | 0 | 0.003 | -0.020 | 39.062 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 109 | GLY | 0 | -0.002 | 0.007 | 36.288 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 110 | HIS | 0 | 0.009 | 0.020 | 32.976 | -0.700 | -0.700 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 111 | GLU | -1 | -0.965 | -0.987 | 34.346 | -9.258 | -9.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 112 | GLU | -1 | -0.744 | -0.838 | 37.520 | -7.948 | -7.948 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 113 | PRO | 0 | -0.034 | -0.023 | 40.663 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 114 | MET | 0 | -0.014 | 0.005 | 41.892 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 115 | LEU | 0 | 0.004 | 0.014 | 44.065 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 116 | VAL | 0 | -0.019 | -0.009 | 45.360 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 117 | GLN | 0 | -0.008 | -0.009 | 48.221 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 118 | SER | 0 | 0.026 | 0.008 | 45.210 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 119 | TYR | 0 | -0.003 | -0.002 | 47.492 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 120 | GLY | 0 | 0.028 | 0.009 | 46.963 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 121 | TRP | 0 | -0.011 | -0.008 | 47.320 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 122 | ASN | 0 | 0.009 | 0.006 | 48.382 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 123 | ILE | 0 | 0.003 | 0.011 | 45.610 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 124 | VAL | 0 | -0.049 | -0.018 | 42.952 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 125 | ARG | 1 | 0.915 | 0.961 | 43.970 | 6.816 | 6.816 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 126 | LEU | 0 | -0.008 | 0.004 | 40.225 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 127 | LYS | 1 | 0.928 | 0.975 | 40.847 | 7.871 | 7.871 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 128 | SER | 0 | -0.005 | -0.047 | 39.789 | -0.325 | -0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 129 | GLY | 0 | 0.023 | 0.019 | 39.908 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 130 | VAL | 0 | -0.074 | -0.046 | 35.932 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 131 | ASP | -1 | -0.830 | -0.914 | 31.725 | -10.435 | -10.435 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 132 | VAL | 0 | 0.023 | -0.015 | 30.110 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 133 | PHE | 0 | -0.089 | -0.047 | 25.907 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 134 | HIS | 0 | -0.025 | -0.004 | 30.582 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 135 | MET | 0 | -0.081 | -0.018 | 33.784 | 0.365 | 0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 136 | ALA | 0 | 0.018 | 0.009 | 34.197 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 137 | ALA | 0 | -0.007 | 0.003 | 33.294 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 138 | GLU | -1 | -0.912 | -0.964 | 35.401 | -7.772 | -7.772 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 139 | PRO | 0 | -0.025 | -0.029 | 37.177 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 140 | CYS | 0 | -0.039 | -0.019 | 35.714 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 141 | ASP | -1 | -0.805 | -0.873 | 37.392 | -8.033 | -8.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 142 | THR | 0 | -0.046 | -0.046 | 34.867 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 143 | LEU | 0 | 0.013 | 0.013 | 29.960 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 144 | LEU | 0 | -0.043 | -0.027 | 31.073 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 145 | CYS | 0 | 0.013 | 0.019 | 27.322 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 146 | ASP | -1 | -0.793 | -0.868 | 27.484 | -12.086 | -12.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 147 | ILE | 0 | -0.001 | 0.005 | 25.916 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 148 | GLY | 0 | 0.033 | -0.011 | 23.242 | -0.556 | -0.556 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 149 | GLU | -1 | -0.894 | -0.925 | 23.885 | -12.213 | -12.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 150 | SER | 0 | 0.008 | 0.002 | 21.216 | -0.398 | -0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 151 | SER | 0 | 0.016 | 0.001 | 19.351 | 0.653 | 0.653 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 152 | SER | 0 | 0.037 | 0.026 | 19.182 | -0.594 | -0.594 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 153 | SER | 0 | 0.003 | -0.012 | 15.867 | -0.818 | -0.818 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 154 | PRO | 0 | 0.050 | 0.015 | 11.809 | 0.764 | 0.764 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 155 | GLU | -1 | -0.755 | -0.855 | 12.286 | -22.737 | -22.737 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 156 | VAL | 0 | -0.010 | 0.007 | 14.171 | 0.915 | 0.915 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 157 | GLU | -1 | -0.768 | -0.883 | 15.900 | -17.441 | -17.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 158 | GLU | -1 | -0.808 | -0.870 | 10.839 | -27.411 | -27.411 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 159 | THR | 0 | -0.027 | -0.023 | 14.915 | 0.890 | 0.890 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 160 | ARG | 1 | 0.792 | 0.880 | 17.526 | 14.489 | 14.489 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 161 | THR | 0 | -0.033 | -0.024 | 17.108 | 0.984 | 0.984 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 162 | LEU | 0 | 0.034 | 0.006 | 14.207 | 0.722 | 0.722 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 163 | ARG | 1 | 0.925 | 0.978 | 18.706 | 13.002 | 13.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 164 | VAL | 0 | 0.003 | -0.001 | 22.108 | 0.740 | 0.740 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 165 | LEU | 0 | 0.001 | -0.013 | 18.514 | 0.471 | 0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 166 | SER | 0 | -0.048 | -0.014 | 22.254 | 0.478 | 0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 167 | MET | 0 | -0.025 | 0.002 | 23.707 | 0.459 | 0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 168 | VAL | 0 | 0.036 | -0.006 | 25.427 | 0.452 | 0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 169 | GLY | 0 | 0.021 | 0.017 | 26.189 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 170 | ASP | -1 | -0.878 | -0.941 | 27.023 | -10.461 | -10.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 171 | TRP | 0 | 0.004 | -0.017 | 30.282 | 0.570 | 0.570 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 172 | LEU | 0 | -0.025 | -0.010 | 26.208 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 173 | GLU | -1 | -0.850 | -0.910 | 29.179 | -10.624 | -10.624 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 174 | LYS | 1 | 0.830 | 0.922 | 31.907 | 9.206 | 9.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 175 | ARG | 1 | 0.869 | 0.947 | 32.720 | 9.938 | 9.938 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 176 | PRO | 0 | 0.028 | 0.043 | 32.144 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 177 | GLY | 0 | 0.029 | 0.015 | 32.949 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 178 | ALA | 0 | -0.084 | -0.037 | 33.053 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 179 | PHE | 0 | 0.038 | 0.012 | 25.843 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 180 | CYS | 0 | -0.056 | -0.029 | 28.049 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 181 | ILE | 0 | 0.039 | 0.025 | 23.973 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 182 | LYS | 1 | 0.833 | 0.936 | 23.095 | 12.587 | 12.587 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 183 | VAL | 0 | 0.021 | 0.005 | 17.592 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 184 | LEU | 0 | -0.029 | -0.017 | 18.871 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 185 | CYS | 0 | -0.058 | -0.012 | 13.418 | -0.776 | -0.776 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 186 | PRO | 0 | 0.003 | -0.011 | 14.956 | -0.410 | -0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 187 | TYR | 0 | 0.030 | -0.013 | 10.498 | -0.889 | -0.889 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 188 | THR | 0 | 0.056 | 0.016 | 8.038 | -2.611 | -2.611 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 189 | SER | 0 | 0.006 | -0.001 | 5.510 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 190 | THR | 0 | 0.057 | 0.036 | 7.527 | 2.775 | 2.775 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 191 | MET | 0 | -0.048 | 0.006 | 10.248 | 3.620 | 3.620 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 192 | MET | 0 | -0.027 | -0.003 | 8.011 | 2.848 | 2.848 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 193 | GLU | -1 | -0.837 | -0.933 | 8.810 | -29.751 | -29.751 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 194 | THR | 0 | -0.052 | -0.044 | 12.785 | 2.339 | 2.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 195 | MET | 0 | -0.014 | -0.006 | 15.340 | 1.609 | 1.609 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 196 | GLU | -1 | -0.922 | -0.969 | 13.396 | -20.863 | -20.863 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 197 | ARG | 1 | 0.859 | 0.932 | 13.602 | 22.071 | 22.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 198 | LEU | 0 | 0.009 | 0.014 | 19.007 | 0.963 | 0.963 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 199 | GLN | 0 | -0.058 | -0.044 | 19.855 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 200 | ARG | 1 | 0.896 | 0.945 | 18.020 | 16.753 | 16.753 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 201 | ARG | 1 | 0.827 | 0.918 | 22.942 | 11.864 | 11.864 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 202 | HIS | 0 | -0.005 | -0.018 | 24.463 | 0.811 | 0.811 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 203 | GLY | 0 | 0.028 | 0.030 | 25.461 | 0.415 | 0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 204 | GLY | 0 | 0.049 | 0.019 | 24.664 | -0.408 | -0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 205 | GLY | 0 | -0.019 | -0.003 | 21.930 | -0.394 | -0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 206 | LEU | 0 | 0.012 | 0.011 | 16.902 | 0.366 | 0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 207 | VAL | 0 | 0.000 | -0.002 | 20.911 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 208 | ARG | 1 | 0.813 | 0.905 | 20.881 | 14.748 | 14.748 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 209 | VAL | 0 | 0.037 | 0.024 | 22.795 | 0.466 | 0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 210 | PRO | 0 | -0.010 | -0.005 | 25.739 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 211 | LEU | 0 | 0.010 | 0.000 | 27.419 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 212 | SER | 0 | -0.078 | -0.054 | 24.518 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 213 | ARG | 1 | 0.938 | 0.964 | 25.620 | 10.921 | 10.921 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 214 | ASN | 0 | 0.017 | 0.008 | 22.370 | -0.570 | -0.570 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 215 | SER | 0 | 0.006 | 0.002 | 20.950 | -0.459 | -0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 216 | THR | 0 | -0.018 | 0.004 | 20.407 | -0.489 | -0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 217 | HIS | 0 | 0.084 | 0.071 | 14.528 | -0.766 | -0.766 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 218 | GLU | -1 | -0.774 | -0.841 | 18.120 | -13.559 | -13.559 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 219 | MET | 0 | -0.072 | -0.025 | 17.848 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 220 | TYR | 0 | -0.026 | -0.038 | 21.010 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 221 | TRP | 0 | -0.020 | -0.005 | 21.741 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 222 | VAL | 0 | 0.003 | -0.014 | 23.428 | 0.534 | 0.534 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 223 | SER | 0 | 0.064 | 0.028 | 26.566 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 224 | GLY | 0 | 0.005 | 0.012 | 28.803 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 225 | ALA | 0 | -0.071 | -0.032 | 24.822 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 226 | LYS | 1 | 0.943 | 0.964 | 24.998 | 10.873 | 10.873 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 227 | SER | 0 | -0.025 | 0.003 | 20.818 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 228 | ASN | 0 | 0.066 | 0.032 | 15.975 | -0.896 | -0.896 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 229 | ILE | 0 | 0.045 | 0.035 | 13.983 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 230 | ILE | 0 | 0.102 | 0.055 | 10.238 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 231 | LYS | 1 | 0.975 | 0.988 | 13.032 | 15.011 | 15.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 232 | SER | 0 | -0.030 | -0.006 | 15.666 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 233 | VAL | 0 | 0.038 | 0.018 | 12.251 | 0.646 | 0.646 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 234 | SER | 0 | 0.033 | 0.024 | 11.857 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 235 | THR | 0 | -0.025 | -0.033 | 13.249 | 0.599 | 0.599 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 236 | THR | 0 | -0.029 | -0.025 | 16.719 | 1.103 | 1.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 237 | SER | 0 | 0.008 | -0.031 | 12.798 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 238 | GLN | 0 | -0.045 | -0.015 | 13.923 | 1.161 | 1.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 239 | LEU | 0 | -0.032 | -0.005 | 16.185 | 0.954 | 0.954 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 240 | LEU | 0 | -0.036 | -0.016 | 17.256 | 0.887 | 0.887 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 241 | LEU | 0 | 0.024 | 0.012 | 12.232 | 0.649 | 0.649 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 242 | GLY | 0 | 0.044 | 0.025 | 16.956 | 0.614 | 0.614 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 243 | ARG | 1 | 0.765 | 0.871 | 19.800 | 13.921 | 13.921 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 244 | MET | 0 | -0.077 | -0.031 | 17.173 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 245 | ASP | -1 | -0.835 | -0.869 | 18.868 | -16.066 | -16.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 246 | GLY | 0 | -0.020 | 0.008 | 22.014 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 247 | PRO | 0 | 0.007 | -0.003 | 25.672 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 248 | ARG | 1 | 0.897 | 0.944 | 27.705 | 10.175 | 10.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 249 | ARG | 1 | 0.958 | 0.978 | 25.469 | 12.278 | 12.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 250 | PRO | 0 | 0.028 | 0.005 | 30.738 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 251 | VAL | 0 | -0.038 | -0.020 | 32.080 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 252 | LYS | 1 | 0.959 | 0.977 | 31.488 | 10.416 | 10.416 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 253 | TYR | 0 | 0.009 | -0.015 | 34.859 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 254 | GLU | -1 | -0.912 | -0.957 | 35.600 | -9.059 | -9.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 255 | GLU | -1 | -0.889 | -0.943 | 38.687 | -7.214 | -7.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 256 | ASP | -1 | -0.806 | -0.918 | 38.964 | -8.592 | -8.592 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 257 | VAL | 0 | -0.066 | -0.039 | 38.591 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 258 | ASN | 0 | 0.002 | 0.007 | 41.382 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 259 | LEU | 0 | -0.061 | -0.044 | 41.685 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 260 | GLY | 0 | 0.060 | 0.036 | 45.438 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 261 | SER | 0 | -0.032 | -0.038 | 49.149 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 262 | GLY | 0 | 0.022 | 0.025 | 51.435 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 263 | THR | 0 | -0.010 | -0.014 | 51.690 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 264 | ARG | 1 | 0.774 | 0.878 | 45.302 | 6.976 | 6.976 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 265 | ALA | -1 | -0.894 | -0.926 | 52.015 | -5.853 | -5.853 | 0.000 | 0.000 | 0.000 | 0.000 |