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: MZ97Z
Calculation Name: 7S1K-N-Other547
Preferred Name:
Target Type:
Ligand Name: radezolid | n7-methyl-guanosine-5'-monophosphate | 1n-methylguanosine-5'-monophosphate | 5'-o-(dihydroxyphosphanyl)-2,8-dimethyladenosine | 2n-methylguanosine-5'-monophosphate | n6-methyladenosine-5'-monophosphate | pseudouridine-5'-monophosphate | (1s)-1,4-anhydro-1-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-o-phosphono-d-ribitol | 5-methylcytidine-5'-monophosphate | 5-methyluridine 5'-monophosphate | o2'-methylguanosine-5'-monophosphate | 5,6-dihydrouridine-5'-monophosphate | o2'-methylycytidine-5'-monophosphate | o2'-methyluridine 5'-monophosphate | (2s,3r)-2-azanyl-5-carbamimidamido-3-oxidanyl-pentanoic acid
Ligand 3-letter code: RD8 | G7M | 1MG | 8AH | 2MG | 6MZ | PSU | 3TD | 5MC | 5MU | OMG | H2U | OMC | OMU | 4D4
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 7S1K
Chain ID: N
Base Structure: ElectronMicroscopy
Registration Date: 2025-10-06
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 | 177 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1801128.649522 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1731059.225167 |
| FMO2-HF: Total energy | -70069.424355 |
| FMO2-MP2: Total energy | -70274.055391 |
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:2:ALA)
Summations of interaction energy for
fragment #1(A:2:ALA)
| 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. |
| -167.488 | -166.031 | 27.204 | -16.444 | -12.219 | -0.185 |
Interaction energy analysis for fragmet #1(A:2:ALA)
| 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 | 4 | LEU | 0 | 0.006 | 0.006 | 3.461 | 9.855 | 11.997 | -0.007 | -0.983 | -1.151 | -0.001 |
| 4 | A | 5 | HIS | 0 | -0.008 | 0.002 | 4.344 | 12.016 | 12.290 | -0.001 | -0.067 | -0.207 | 0.000 |
| 93 | A | 94 | GLU | -1 | -0.808 | -0.918 | 4.738 | -47.876 | -47.808 | -0.001 | -0.009 | -0.057 | 0.000 |
| 96 | A | 97 | TRP | 0 | 0.045 | 0.014 | 3.422 | 0.185 | 0.431 | 0.003 | -0.061 | -0.189 | 0.000 |
| 97 | A | 98 | GLU | -1 | -0.823 | -0.902 | 1.716 | -125.303 | -126.209 | 12.937 | -7.090 | -4.942 | -0.083 |
| 98 | A | 99 | PHE | 0 | -0.049 | -0.026 | 3.796 | 6.673 | 6.727 | 0.003 | -0.001 | -0.057 | 0.000 |
| 100 | A | 101 | GLU | -1 | -0.759 | -0.883 | 1.846 | -123.490 | -123.966 | 14.271 | -8.230 | -5.565 | -0.101 |
| 101 | A | 102 | ARG | 1 | 0.823 | 0.935 | 5.127 | 42.482 | 42.537 | -0.001 | -0.003 | -0.051 | 0.000 |
| 5 | A | 6 | ASP | -1 | -0.917 | -0.953 | 5.442 | -38.114 | -38.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 7 | TYR | 0 | 0.047 | 0.010 | 7.466 | 3.566 | 3.566 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 8 | TYR | 0 | -0.047 | -0.038 | 8.913 | 3.709 | 3.709 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 9 | LYS | 1 | 0.866 | 0.927 | 8.299 | 33.725 | 33.725 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 10 | ASP | -1 | -0.877 | -0.917 | 10.581 | -24.610 | -24.610 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 11 | GLU | -1 | -0.951 | -1.006 | 13.105 | -21.208 | -21.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 12 | VAL | 0 | -0.041 | 0.004 | 11.817 | 1.549 | 1.549 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 13 | VAL | 0 | 0.010 | 0.000 | 14.708 | 1.487 | 1.487 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 14 | LYS | 1 | 0.915 | 0.948 | 16.883 | 18.956 | 18.956 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 15 | LYS | 1 | 0.934 | 0.968 | 16.412 | 18.220 | 18.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 16 | LEU | 0 | 0.031 | 0.016 | 17.519 | 0.506 | 0.506 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 17 | MET | 0 | -0.066 | -0.018 | 20.652 | 0.599 | 0.599 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 18 | THR | 0 | -0.038 | -0.026 | 22.692 | 0.502 | 0.502 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 19 | GLU | -1 | -0.999 | -0.990 | 22.363 | -13.257 | -13.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 20 | PHE | 0 | 0.008 | -0.005 | 21.786 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 21 | ASN | 0 | -0.073 | -0.025 | 25.898 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 22 | TYR | 0 | 0.050 | 0.024 | 21.771 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 23 | ASN | 0 | 0.006 | 0.005 | 27.027 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 24 | SER | 0 | -0.020 | -0.013 | 24.445 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 25 | VAL | 0 | 0.071 | 0.019 | 20.583 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 26 | MET | 0 | -0.041 | -0.010 | 19.412 | -0.434 | -0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 27 | GLN | 0 | 0.000 | -0.013 | 19.788 | -0.371 | -0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 28 | VAL | 0 | 0.028 | 0.035 | 17.479 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 29 | PRO | 0 | -0.008 | -0.005 | 18.230 | -0.708 | -0.708 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 30 | ARG | 1 | 0.936 | 0.980 | 13.411 | 17.538 | 17.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 31 | VAL | 0 | 0.045 | 0.023 | 10.210 | 1.354 | 1.354 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 32 | GLU | -1 | -0.834 | -0.909 | 13.136 | -17.307 | -17.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 33 | LYS | 1 | 0.808 | 0.872 | 13.237 | 16.003 | 16.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 34 | ILE | 0 | 0.037 | 0.040 | 9.490 | 0.512 | 0.512 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 35 | THR | 0 | -0.108 | -0.058 | 13.343 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 36 | LEU | 0 | 0.061 | 0.045 | 13.755 | 0.411 | 0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 37 | ASN | 0 | -0.061 | -0.066 | 17.479 | 0.761 | 0.761 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 38 | MET | 0 | 0.086 | 0.069 | 21.083 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 39 | GLY | 0 | -0.014 | -0.001 | 23.838 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 40 | VAL | 0 | 0.014 | 0.007 | 27.412 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 41 | GLY | 0 | 0.015 | 0.014 | 28.934 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 42 | GLU | -1 | -0.884 | -0.968 | 31.733 | -9.652 | -9.652 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 43 | ALA | 0 | 0.016 | 0.008 | 31.383 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 44 | ILE | 0 | -0.064 | -0.030 | 33.490 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 45 | ALA | 0 | -0.030 | -0.013 | 36.933 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 46 | ASP | -1 | -0.781 | -0.898 | 35.694 | -8.912 | -8.912 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 47 | LYS | 1 | 0.921 | 0.968 | 32.140 | 9.439 | 9.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 48 | LYS | 1 | 0.896 | 0.956 | 31.561 | 9.442 | 9.442 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 49 | LEU | 0 | -0.008 | -0.001 | 30.325 | -0.427 | -0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 50 | LEU | 0 | -0.022 | -0.013 | 27.683 | -0.426 | -0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 51 | ASP | -1 | -0.917 | -0.976 | 27.141 | -11.362 | -11.362 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 52 | ASN | 0 | -0.019 | -0.018 | 26.068 | -0.889 | -0.889 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 53 | ALA | 0 | 0.019 | 0.008 | 24.472 | -0.530 | -0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 54 | ALA | 0 | -0.035 | -0.049 | 22.823 | -0.713 | -0.713 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 55 | ALA | 0 | -0.009 | -0.004 | 21.453 | -0.767 | -0.767 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 56 | ASP | -1 | -0.722 | -0.831 | 20.144 | -14.630 | -14.630 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 57 | LEU | 0 | -0.049 | -0.032 | 17.735 | -1.051 | -1.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 58 | ALA | 0 | -0.036 | -0.017 | 16.283 | -1.247 | -1.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 59 | ALA | 0 | 0.013 | 0.027 | 15.877 | -0.624 | -0.624 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 60 | ILE | 0 | -0.013 | -0.006 | 13.914 | -1.440 | -1.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 61 | SER | 0 | -0.041 | -0.035 | 11.679 | -2.554 | -2.554 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 62 | GLY | 0 | 0.095 | 0.065 | 11.573 | 1.513 | 1.513 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 63 | GLN | 0 | -0.062 | -0.059 | 13.236 | -1.920 | -1.920 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 64 | LYS | 1 | 0.979 | 1.009 | 15.502 | 14.007 | 14.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 65 | PRO | 0 | 0.005 | 0.020 | 19.291 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 66 | LEU | 0 | -0.054 | -0.034 | 20.666 | 0.718 | 0.718 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 67 | ILE | 0 | 0.045 | 0.017 | 23.615 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 68 | THR | 0 | -0.083 | -0.052 | 25.166 | 0.451 | 0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 69 | LYS | 1 | 0.973 | 0.976 | 27.928 | 10.378 | 10.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 70 | ALA | 0 | 0.005 | 0.016 | 31.665 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 71 | ARG | 1 | 0.992 | 0.992 | 32.410 | 9.424 | 9.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 72 | LYS | 1 | 0.953 | 0.979 | 34.719 | 8.306 | 8.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 73 | SER | 0 | 0.030 | 0.030 | 37.946 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 74 | VAL | 0 | -0.053 | -0.033 | 38.743 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 75 | ALA | 0 | 0.064 | 0.033 | 41.254 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 76 | GLY | 0 | 0.019 | 0.015 | 42.466 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 77 | PHE | 0 | 0.014 | -0.017 | 37.198 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 78 | LYS | 1 | 0.928 | 0.981 | 39.561 | 7.321 | 7.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 79 | ILE | 0 | 0.045 | 0.045 | 35.988 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 80 | ARG | 1 | 0.997 | 0.975 | 39.237 | 7.374 | 7.374 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 81 | GLN | 0 | 0.020 | -0.012 | 37.898 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 82 | GLY | 0 | -0.001 | 0.010 | 35.949 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 83 | TYR | 0 | 0.010 | 0.007 | 35.233 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 84 | PRO | 0 | -0.028 | -0.023 | 31.048 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 85 | ILE | 0 | -0.004 | -0.001 | 30.081 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 86 | GLY | 0 | 0.064 | 0.029 | 27.087 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 87 | CYS | 0 | -0.038 | 0.037 | 22.712 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 88 | LYS | 1 | 0.973 | 0.989 | 20.295 | 13.767 | 13.767 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 89 | VAL | 0 | 0.060 | 0.043 | 15.045 | 0.439 | 0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 90 | THR | 0 | -0.062 | -0.025 | 16.003 | 0.536 | 0.536 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 91 | LEU | 0 | 0.011 | 0.027 | 10.268 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 92 | ARG | 1 | 0.929 | 0.930 | 11.475 | 19.432 | 19.432 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 93 | GLY | 0 | 0.043 | 0.026 | 8.912 | -0.732 | -0.732 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 95 | ARG | 1 | 0.877 | 0.936 | 5.359 | 21.795 | 21.795 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 96 | MET | 0 | -0.053 | 0.007 | 7.578 | 1.183 | 1.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 100 | PHE | 0 | 0.019 | -0.001 | 6.105 | 2.688 | 2.688 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 103 | LEU | 0 | -0.037 | -0.009 | 7.827 | 4.395 | 4.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 104 | ILE | 0 | 0.033 | 0.009 | 8.947 | 3.096 | 3.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 105 | THR | 0 | -0.047 | -0.057 | 7.034 | 2.565 | 2.565 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 106 | ILE | 0 | -0.031 | -0.017 | 9.829 | 2.323 | 2.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 107 | ALA | 0 | -0.018 | -0.005 | 11.807 | 1.994 | 1.994 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 108 | VAL | 0 | 0.000 | -0.009 | 13.558 | 1.836 | 1.836 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 109 | PRO | 0 | -0.006 | -0.002 | 13.688 | 1.576 | 1.576 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 110 | ARG | 1 | 0.854 | 0.941 | 15.819 | 18.850 | 18.850 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 111 | ILE | 0 | -0.082 | -0.026 | 18.226 | 0.956 | 0.956 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 112 | ARG | 1 | 0.871 | 0.925 | 20.393 | 12.361 | 12.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 113 | ASP | -1 | -0.916 | -0.975 | 24.047 | -11.807 | -11.807 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 114 | PHE | 0 | 0.027 | 0.027 | 18.745 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 115 | ARG | 1 | 0.937 | 0.967 | 23.050 | 11.461 | 11.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 116 | GLY | 0 | 0.089 | 0.059 | 20.912 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 117 | LEU | 0 | -0.040 | -0.023 | 16.760 | 0.664 | 0.664 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 118 | SER | 0 | 0.019 | 0.006 | 21.253 | 0.474 | 0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 119 | ALA | 0 | 0.077 | 0.033 | 22.483 | -0.398 | -0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 120 | LYS | 1 | 0.911 | 0.934 | 23.523 | 11.300 | 11.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 121 | SER | 0 | -0.022 | 0.007 | 21.849 | 0.445 | 0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 122 | PHE | 0 | -0.022 | -0.007 | 19.676 | -0.821 | -0.821 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 123 | ASP | -1 | -0.791 | -0.894 | 23.755 | -12.767 | -12.767 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 124 | GLY | 0 | 0.009 | 0.017 | 25.776 | 0.425 | 0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 125 | ARG | 1 | 0.838 | 0.916 | 24.436 | 11.847 | 11.847 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 126 | GLY | 0 | 0.036 | 0.041 | 21.939 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 127 | ASN | 0 | -0.065 | -0.043 | 19.289 | -1.633 | -1.633 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 128 | TYR | 0 | 0.007 | 0.011 | 17.065 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 129 | SER | 0 | -0.009 | -0.012 | 18.372 | -0.634 | -0.634 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 130 | MET | 0 | -0.020 | -0.004 | 17.085 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 131 | GLY | 0 | 0.066 | 0.036 | 20.395 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 132 | VAL | 0 | -0.053 | -0.020 | 17.839 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 133 | ARG | 1 | 0.915 | 0.951 | 21.244 | 12.267 | 12.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 134 | GLU | -1 | -0.806 | -0.909 | 22.415 | -11.738 | -11.738 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 135 | GLN | 0 | 0.041 | 0.010 | 20.149 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 136 | ILE | 0 | 0.046 | 0.012 | 19.258 | -0.806 | -0.806 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 137 | ILE | 0 | -0.020 | 0.007 | 16.739 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 138 | PHE | 0 | 0.017 | -0.001 | 12.806 | -1.058 | -1.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 139 | PRO | 0 | -0.024 | -0.017 | 13.141 | 1.206 | 1.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 140 | GLU | -1 | -0.821 | -0.892 | 10.973 | -26.862 | -26.862 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 141 | ILE | 0 | -0.052 | -0.027 | 15.389 | 0.762 | 0.762 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 142 | ASP | -1 | -0.787 | -0.875 | 19.241 | -13.985 | -13.985 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 143 | TYR | 0 | -0.026 | -0.029 | 22.255 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 144 | ASP | -1 | -0.893 | -0.954 | 24.645 | -11.582 | -11.582 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 145 | LYS | 1 | 0.799 | 0.891 | 24.762 | 12.635 | 12.635 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 146 | VAL | 0 | -0.038 | 0.003 | 23.821 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 147 | ASP | -1 | -0.867 | -0.919 | 26.464 | -10.493 | -10.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 148 | ARG | 1 | 0.854 | 0.909 | 28.495 | 10.365 | 10.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 149 | VAL | 0 | 0.007 | 0.012 | 25.931 | -0.379 | -0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 150 | ARG | 1 | 0.793 | 0.883 | 23.875 | 13.048 | 13.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 151 | GLY | 0 | 0.034 | 0.028 | 23.292 | -0.528 | -0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 152 | LEU | 0 | -0.033 | -0.036 | 17.471 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 153 | ASP | -1 | -0.894 | -0.939 | 20.699 | -13.527 | -13.527 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 154 | ILE | 0 | -0.027 | -0.031 | 14.194 | -0.808 | -0.808 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 155 | THR | 0 | -0.043 | -0.025 | 16.958 | 0.705 | 0.705 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 156 | ILE | 0 | 0.030 | 0.007 | 12.966 | -1.212 | -1.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 157 | THR | 0 | -0.061 | -0.032 | 15.530 | 1.388 | 1.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 158 | THR | 0 | 0.030 | -0.009 | 15.850 | -1.800 | -1.800 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 159 | THR | 0 | -0.031 | -0.013 | 17.500 | 0.468 | 0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 160 | ALA | 0 | -0.005 | 0.011 | 19.744 | 0.434 | 0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 161 | LYS | 1 | 0.900 | 0.958 | 21.600 | 11.517 | 11.517 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 162 | SER | 0 | -0.008 | -0.024 | 24.468 | 0.779 | 0.779 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 163 | ASP | -1 | -0.803 | -0.927 | 23.837 | -12.713 | -12.713 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 164 | GLU | -1 | -0.974 | -0.996 | 23.514 | -12.849 | -12.849 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 165 | GLU | -1 | -0.726 | -0.868 | 22.049 | -13.269 | -13.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 166 | GLY | 0 | -0.009 | -0.002 | 19.373 | -0.807 | -0.807 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 167 | ARG | 1 | 0.891 | 0.954 | 18.612 | 11.807 | 11.807 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 168 | ALA | 0 | 0.025 | 0.030 | 19.276 | -0.670 | -0.670 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 169 | LEU | 0 | -0.001 | 0.001 | 14.115 | -0.819 | -0.819 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 170 | LEU | 0 | -0.019 | -0.015 | 13.564 | -1.391 | -1.391 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 171 | ALA | 0 | 0.019 | 0.004 | 14.964 | -0.951 | -0.951 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 172 | ALA | 0 | -0.055 | -0.017 | 15.644 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 173 | PHE | 0 | -0.055 | -0.035 | 8.328 | -1.343 | -1.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 174 | ASP | -1 | -0.905 | -0.948 | 11.725 | -27.508 | -27.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 175 | PHE | 0 | 0.019 | 0.016 | 12.655 | 0.506 | 0.506 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 176 | PRO | 0 | 0.026 | 0.025 | 14.668 | 1.409 | 1.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 177 | PHE | 0 | -0.046 | -0.042 | 17.636 | 0.589 | 0.589 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 178 | ARG | 0 | -0.077 | -0.027 | 20.694 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |