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: N65JQ
Calculation Name: 1WIN-A-Other549
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1WIN
Chain ID: A
UniProt ID: Q60634
Base Structure: SolutionNMR
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 | 143 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1128783.602501 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1074192.265583 |
| FMO2-HF: Total energy | -54591.336918 |
| FMO2-MP2: Total energy | -54749.104276 |
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:1:GLY)
Summations of interaction energy for
fragment #1(A:1: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. |
| -39.117 | -38.363 | -0.004 | -0.31 | -0.44 | 0 |
Interaction energy analysis for fragmet #1(A:1: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 | 3 | SER | 0 | 0.020 | 0.003 | 3.823 | -0.516 | 0.238 | -0.004 | -0.310 | -0.440 | 0.000 |
| 4 | A | 4 | GLY | 0 | 0.051 | 0.023 | 6.715 | 1.443 | 1.443 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 5 | SER | 0 | -0.034 | -0.023 | 10.185 | 0.549 | 0.549 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | SER | 0 | -0.004 | 0.004 | 13.504 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | GLY | 0 | 0.043 | 0.013 | 17.113 | 0.499 | 0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | GLN | 0 | -0.035 | -0.006 | 18.863 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | ARG | 1 | 0.965 | 0.983 | 21.665 | 12.174 | 12.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | ILE | 0 | 0.038 | 0.025 | 21.948 | -0.642 | -0.642 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | SER | 0 | -0.015 | -0.016 | 20.630 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | LEU | 0 | -0.012 | -0.012 | 22.640 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | GLU | -1 | -0.908 | -0.956 | 23.304 | -11.866 | -11.866 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | ILE | 0 | -0.023 | 0.001 | 23.410 | -0.434 | -0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | MET | 0 | -0.019 | 0.003 | 19.821 | -1.011 | -1.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | THR | 0 | -0.001 | 0.003 | 18.475 | 0.675 | 0.675 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | LEU | 0 | -0.041 | -0.027 | 16.857 | -1.337 | -1.337 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | GLN | 0 | 0.030 | 0.004 | 14.791 | 1.329 | 1.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | PRO | 0 | 0.000 | 0.012 | 15.923 | -1.187 | -1.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | ARG | 1 | 0.958 | 0.986 | 9.836 | 26.614 | 26.614 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | CYS | 0 | -0.060 | -0.043 | 16.549 | -0.493 | -0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | GLU | -1 | -0.949 | -0.992 | 13.066 | -22.314 | -22.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | ASP | -1 | -0.945 | -0.968 | 17.718 | -14.868 | -14.868 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | VAL | 0 | -0.039 | -0.017 | 20.364 | 0.479 | 0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | GLU | -1 | -0.945 | -0.974 | 22.977 | -11.234 | -11.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | THR | 0 | -0.028 | -0.019 | 26.535 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | ALA | 0 | -0.006 | -0.007 | 29.034 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | GLU | -1 | -0.921 | -0.969 | 31.894 | -9.611 | -9.611 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | GLY | 0 | -0.032 | 0.000 | 30.477 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | VAL | 0 | 0.017 | 0.002 | 27.420 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | ALA | 0 | 0.012 | 0.023 | 23.001 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | LEU | 0 | -0.004 | -0.008 | 23.532 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | THR | 0 | -0.073 | -0.042 | 17.107 | -0.894 | -0.894 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | VAL | 0 | 0.022 | 0.024 | 19.855 | 0.427 | 0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | THR | 0 | -0.080 | -0.048 | 16.043 | -1.202 | -1.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | GLY | 0 | 0.057 | 0.024 | 17.887 | -0.375 | -0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | VAL | 0 | -0.062 | -0.048 | 18.766 | -1.096 | -1.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | ALA | 0 | 0.024 | 0.028 | 20.470 | 0.809 | 0.809 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | GLN | 0 | -0.057 | -0.033 | 21.176 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | VAL | 0 | 0.029 | 0.010 | 21.932 | 0.590 | 0.590 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | LYS | 1 | 0.978 | 0.982 | 24.080 | 9.959 | 9.959 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | ILE | 0 | 0.028 | 0.015 | 23.969 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | MET | 0 | -0.025 | 0.010 | 27.567 | 0.365 | 0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | THR | 0 | -0.054 | -0.046 | 31.314 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | GLU | -1 | -0.871 | -0.930 | 34.127 | -8.365 | -8.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | LYS | 1 | 0.879 | 0.936 | 37.054 | 7.563 | 7.563 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | GLU | -1 | -0.917 | -0.943 | 40.340 | -7.332 | -7.332 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | LEU | 0 | 0.023 | -0.007 | 36.985 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | LEU | 0 | -0.004 | 0.014 | 30.699 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | ALA | 0 | 0.046 | 0.005 | 32.434 | -0.380 | -0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | VAL | 0 | 0.016 | 0.014 | 31.233 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | ALA | 0 | 0.067 | 0.035 | 27.858 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | CYS | 0 | -0.100 | -0.051 | 27.624 | -0.421 | -0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | GLU | -1 | -0.951 | -0.980 | 28.402 | -10.175 | -10.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | GLN | 0 | -0.005 | 0.017 | 25.290 | -0.425 | -0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | PHE | 0 | -0.029 | -0.042 | 23.813 | -0.828 | -0.828 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | LEU | 0 | -0.002 | -0.004 | 23.748 | -0.567 | -0.567 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | GLY | 0 | -0.018 | -0.001 | 24.449 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | LYS | 1 | 0.870 | 0.962 | 20.202 | 14.960 | 14.960 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | ASN | 0 | 0.020 | 0.014 | 15.288 | 1.163 | 1.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | VAL | 0 | 0.025 | -0.012 | 15.490 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | GLN | 0 | -0.019 | -0.009 | 11.467 | 1.072 | 1.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | ASP | -1 | -0.801 | -0.911 | 14.495 | -19.404 | -19.404 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | ILE | 0 | -0.068 | -0.025 | 16.936 | 0.633 | 0.633 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 65 | LYS | 1 | 0.935 | 0.969 | 14.842 | 20.381 | 20.381 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 66 | ASN | 0 | -0.006 | -0.002 | 12.740 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 67 | VAL | 0 | 0.053 | 0.036 | 16.220 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 68 | VAL | 0 | 0.018 | 0.011 | 19.959 | 0.550 | 0.550 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 69 | LEU | 0 | -0.016 | 0.002 | 14.187 | 0.391 | 0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | GLN | 0 | 0.000 | -0.013 | 17.438 | 0.304 | 0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 71 | THR | 0 | -0.036 | -0.011 | 19.464 | 0.660 | 0.660 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 72 | LEU | 0 | -0.015 | -0.014 | 21.167 | 0.501 | 0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 73 | GLU | -1 | -0.898 | -0.942 | 17.225 | -16.455 | -16.455 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 74 | GLY | 0 | 0.030 | 0.020 | 20.558 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 75 | HIS | 0 | -0.006 | -0.011 | 22.891 | 0.419 | 0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 76 | LEU | 0 | -0.016 | -0.010 | 20.866 | 0.463 | 0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | ARG | 1 | 0.986 | 0.984 | 20.851 | 14.490 | 14.490 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | SER | 0 | -0.054 | -0.012 | 24.088 | 0.461 | 0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | ILE | 0 | -0.012 | -0.022 | 27.607 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | LEU | 0 | -0.026 | -0.016 | 23.515 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | GLY | 0 | 0.057 | 0.038 | 27.493 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | THR | 0 | -0.078 | -0.040 | 28.888 | 0.412 | 0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | LEU | 0 | -0.069 | -0.019 | 30.242 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | THR | 0 | 0.039 | 0.006 | 30.979 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | VAL | 0 | 0.017 | 0.009 | 28.638 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | GLU | -1 | -0.861 | -0.933 | 30.769 | -9.397 | -9.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | GLN | 0 | 0.047 | 0.013 | 33.462 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 88 | ILE | 0 | -0.022 | 0.008 | 26.960 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | TYR | 0 | -0.063 | -0.064 | 25.220 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | GLN | 0 | -0.086 | -0.034 | 30.597 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | ASP | -1 | -0.881 | -0.931 | 33.471 | -8.762 | -8.762 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | ARG | 1 | 0.945 | 0.965 | 26.603 | 11.059 | 11.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | ASP | -1 | -0.936 | -0.962 | 29.297 | -10.097 | -10.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | GLN | 0 | -0.019 | -0.008 | 31.336 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | PHE | 0 | 0.036 | 0.013 | 25.124 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | ALA | 0 | 0.021 | 0.001 | 26.971 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | LYS | 1 | 0.931 | 0.965 | 28.141 | 8.791 | 8.791 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | LEU | 0 | 0.023 | 0.003 | 31.030 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | VAL | 0 | 0.019 | 0.028 | 24.848 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | ARG | 1 | 0.803 | 0.880 | 27.922 | 9.887 | 9.887 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 101 | GLU | -1 | -0.875 | -0.919 | 29.074 | -9.073 | -9.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 102 | VAL | 0 | -0.012 | 0.002 | 29.236 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | ALA | 0 | 0.020 | 0.006 | 26.866 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 104 | ALA | 0 | -0.002 | 0.010 | 28.883 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 105 | PRO | 0 | -0.013 | -0.007 | 31.130 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 106 | ASP | -1 | -0.834 | -0.899 | 28.941 | -10.262 | -10.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 107 | VAL | 0 | -0.031 | -0.031 | 25.989 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 108 | GLY | 0 | 0.050 | 0.024 | 28.645 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 109 | ARG | 1 | 0.785 | 0.877 | 30.889 | 10.177 | 10.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 110 | MET | 0 | -0.021 | 0.004 | 24.269 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 111 | GLY | 0 | 0.023 | 0.022 | 29.366 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 112 | ILE | 0 | -0.082 | -0.053 | 24.950 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 113 | GLU | -1 | -0.829 | -0.919 | 28.220 | -9.789 | -9.789 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 114 | ILE | 0 | -0.056 | -0.029 | 26.062 | -0.545 | -0.545 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 115 | LEU | 0 | -0.053 | -0.016 | 26.263 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 116 | SER | 0 | -0.005 | -0.014 | 26.991 | 0.412 | 0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 117 | PHE | 0 | 0.041 | 0.001 | 23.187 | -0.601 | -0.601 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 118 | THR | 0 | -0.011 | 0.002 | 24.497 | 0.485 | 0.485 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 119 | ILE | 0 | 0.032 | 0.015 | 23.520 | -0.708 | -0.708 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 120 | LYS | 1 | 0.893 | 0.964 | 17.070 | 17.714 | 17.714 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 121 | ASP | -1 | -0.880 | -0.963 | 19.789 | -14.352 | -14.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 122 | VAL | 0 | -0.017 | -0.014 | 20.997 | -0.471 | -0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 123 | TYR | 0 | -0.023 | 0.019 | 16.268 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 124 | ASP | -1 | -0.726 | -0.873 | 21.693 | -12.837 | -12.837 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 125 | LYS | 1 | 0.885 | 0.942 | 15.985 | 18.395 | 18.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 126 | VAL | 0 | 0.009 | 0.005 | 20.541 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 127 | ASP | -1 | -0.847 | -0.896 | 23.729 | -11.673 | -11.673 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 128 | TYR | 0 | 0.061 | 0.036 | 25.535 | 0.481 | 0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 129 | LEU | 0 | -0.017 | -0.020 | 27.536 | 0.456 | 0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 130 | SER | 0 | -0.129 | -0.063 | 26.789 | 0.507 | 0.507 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 131 | SER | 0 | -0.012 | -0.032 | 28.683 | 0.413 | 0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 132 | LEU | 0 | -0.063 | -0.018 | 30.852 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 133 | GLY | 0 | -0.004 | 0.025 | 32.553 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 134 | LYS | 1 | 0.933 | 0.964 | 33.874 | 9.206 | 9.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 135 | THR | 0 | -0.025 | -0.027 | 36.262 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 136 | GLN | 0 | -0.041 | -0.019 | 39.075 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 137 | THR | 0 | 0.011 | 0.009 | 42.539 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 138 | SER | 0 | -0.025 | -0.023 | 45.185 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 139 | GLY | 0 | 0.030 | 0.015 | 48.969 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 140 | PRO | 0 | -0.041 | -0.010 | 51.328 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 141 | SER | 0 | 0.032 | 0.012 | 54.717 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 142 | SER | 0 | -0.065 | -0.046 | 56.966 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 143 | GLY | -1 | -0.935 | -0.943 | 59.598 | -5.314 | -5.314 | 0.000 | 0.000 | 0.000 | 0.000 |