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: 9RNY2
Calculation Name: 1FND-A-Xray547
Preferred Name:
Target Type:
Ligand Name: flavin-adenine dinucleotide | adenosine-2'-5'-diphosphate | sulfate ion
Ligand 3-letter code: FAD | A2P | SO4
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1FND
Chain ID: A
UniProt ID: P00455
Base Structure: X-ray
Registration Date: 2025-10-05
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 | 296 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -4362694.344892 |
|---|---|
| FMO2-HF: Nuclear repulsion | 4243073.124629 |
| FMO2-HF: Total energy | -119621.220263 |
| FMO2-MP2: Total energy | -119962.471668 |
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:19:HIS)
Summations of interaction energy for
fragment #1(A:19:HIS)
| 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. |
| -29.503 | -28.238 | -0.014 | -0.531 | -0.719 | 0 |
Interaction energy analysis for fragmet #1(A:19:HIS)
| 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 | 21 | LYS | 1 | 0.914 | 0.967 | 3.867 | 24.473 | 25.645 | -0.012 | -0.519 | -0.640 | 0.000 |
| 7 | A | 25 | GLU | -1 | -0.847 | -0.913 | 5.075 | -44.649 | -44.646 | -0.001 | -0.002 | 0.000 | 0.000 |
| 141 | A | 159 | LYS | 1 | 0.760 | 0.849 | 4.369 | 54.723 | 54.813 | -0.001 | -0.010 | -0.079 | 0.000 |
| 4 | A | 22 | LYS | 1 | 0.844 | 0.936 | 6.600 | 30.992 | 30.992 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 23 | MET | 0 | -0.009 | 0.007 | 7.401 | -3.706 | -3.706 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 24 | GLU | -1 | -0.838 | -0.902 | 6.486 | -32.674 | -32.674 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 26 | GLY | 0 | 0.025 | 0.023 | 9.030 | 2.453 | 2.453 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 27 | ILE | 0 | -0.035 | -0.004 | 11.301 | 1.601 | 1.601 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 28 | THR | 0 | 0.017 | 0.013 | 13.644 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 29 | VAL | 0 | -0.008 | -0.019 | 14.198 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 30 | ASN | 0 | -0.048 | -0.026 | 17.192 | 0.628 | 0.628 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 31 | LYS | 1 | 0.826 | 0.928 | 20.737 | 12.460 | 12.460 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 32 | PHE | 0 | -0.010 | 0.014 | 22.403 | 0.427 | 0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 33 | LYS | 1 | 0.917 | 0.941 | 21.742 | 12.821 | 12.821 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 34 | PRO | 0 | 0.047 | 0.001 | 26.130 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 35 | LYS | 1 | 0.902 | 0.949 | 28.977 | 9.746 | 9.746 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 36 | THR | 0 | -0.012 | -0.002 | 28.065 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 37 | PRO | 0 | 0.001 | 0.007 | 28.844 | -0.410 | -0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 38 | TYR | 0 | 0.052 | 0.046 | 28.543 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 39 | VAL | 0 | -0.006 | -0.015 | 30.406 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 40 | GLY | 0 | 0.061 | 0.044 | 32.863 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 41 | ARG | 1 | 0.831 | 0.892 | 33.636 | 8.264 | 8.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 42 | CYS | 0 | -0.056 | -0.008 | 35.657 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 43 | LEU | 0 | 0.014 | 0.014 | 34.465 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 44 | LEU | 0 | 0.025 | 0.000 | 37.015 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 45 | ASN | 0 | -0.013 | -0.027 | 36.989 | -0.418 | -0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 46 | THR | 0 | -0.023 | -0.014 | 38.251 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 47 | LYS | 1 | 0.817 | 0.922 | 38.560 | 6.953 | 6.953 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 48 | ILE | 0 | 0.002 | -0.008 | 34.580 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 49 | THR | 0 | -0.034 | -0.002 | 38.647 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 50 | GLY | 0 | 0.039 | 0.016 | 41.026 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 51 | ASP | -1 | -0.878 | -0.948 | 44.707 | -6.822 | -6.822 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 52 | ASP | -1 | -0.842 | -0.872 | 46.405 | -6.829 | -6.829 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 53 | ALA | 0 | -0.010 | 0.021 | 41.812 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 54 | PRO | 0 | -0.017 | 0.001 | 41.225 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 55 | GLY | 0 | -0.031 | -0.039 | 41.113 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 56 | GLU | -1 | -0.782 | -0.871 | 40.945 | -7.408 | -7.408 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 57 | THR | 0 | -0.037 | -0.031 | 34.487 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 58 | TRP | 0 | -0.022 | -0.027 | 36.383 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 59 | HIS | 0 | 0.016 | 0.033 | 30.699 | -0.320 | -0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 60 | MET | 0 | -0.037 | -0.015 | 33.141 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 61 | VAL | 0 | 0.018 | 0.018 | 32.126 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 62 | PHE | 0 | 0.009 | -0.015 | 30.768 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 63 | SER | 0 | 0.009 | -0.018 | 31.581 | -0.402 | -0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 64 | HIS | 0 | 0.031 | -0.011 | 25.727 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 65 | GLU | -1 | -0.839 | -0.894 | 29.782 | -9.395 | -9.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 66 | GLY | 0 | 0.000 | 0.014 | 26.976 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 67 | GLU | -1 | -0.894 | -0.937 | 25.819 | -11.702 | -11.702 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 68 | ILE | 0 | -0.019 | -0.017 | 23.050 | -0.420 | -0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 69 | PRO | 0 | -0.005 | 0.001 | 19.722 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 70 | TYR | 0 | -0.047 | -0.056 | 18.874 | -0.803 | -0.803 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 71 | ARG | 1 | 0.817 | 0.892 | 11.408 | 22.932 | 22.932 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 72 | GLU | -1 | -0.752 | -0.889 | 17.481 | -16.238 | -16.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 73 | GLY | 0 | 0.019 | 0.012 | 16.668 | -1.103 | -1.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 74 | GLN | 0 | -0.083 | -0.025 | 15.417 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 75 | SER | 0 | 0.047 | 0.017 | 18.641 | 0.961 | 0.961 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 76 | VAL | 0 | -0.002 | 0.000 | 21.430 | -0.429 | -0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 77 | GLY | 0 | -0.022 | -0.011 | 24.215 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 78 | VAL | 0 | 0.029 | 0.012 | 26.568 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 79 | ILE | 0 | -0.050 | -0.029 | 30.339 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 80 | PRO | 0 | -0.028 | -0.013 | 32.880 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 81 | ASP | -1 | -0.818 | -0.903 | 36.250 | -8.032 | -8.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 82 | GLY | 0 | -0.011 | -0.003 | 39.474 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 83 | GLU | -1 | -0.931 | -0.973 | 40.140 | -7.307 | -7.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 84 | ASP | -1 | -0.894 | -0.970 | 38.501 | -7.969 | -7.969 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 85 | LYS | 1 | 0.985 | 0.969 | 40.889 | 7.208 | 7.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 86 | ASN | 0 | -0.095 | -0.042 | 40.448 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 87 | GLY | 0 | 0.057 | 0.051 | 43.390 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 88 | LYS | 1 | 0.911 | 0.964 | 37.562 | 7.964 | 7.964 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 89 | PRO | 0 | 0.058 | 0.022 | 35.703 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 90 | HIS | 0 | 0.010 | 0.017 | 35.542 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 91 | LYS | 1 | 0.888 | 0.949 | 31.532 | 8.556 | 8.556 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 92 | LEU | 0 | 0.016 | 0.019 | 25.921 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 93 | ARG | 1 | 0.851 | 0.916 | 29.253 | 9.105 | 9.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 94 | LEU | 0 | 0.010 | -0.003 | 22.435 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 95 | TYR | 0 | 0.000 | -0.032 | 25.800 | 0.476 | 0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 96 | SER | 0 | 0.040 | 0.000 | 22.847 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 97 | ILE | 0 | -0.076 | -0.027 | 21.559 | 0.572 | 0.572 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 98 | ALA | 0 | 0.011 | 0.000 | 24.067 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 99 | SER | 0 | -0.009 | 0.021 | 26.097 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 100 | SER | 0 | 0.026 | -0.008 | 22.599 | -0.492 | -0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 101 | ALA | 0 | -0.018 | -0.004 | 20.089 | 0.431 | 0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 102 | LEU | 0 | 0.000 | 0.009 | 22.231 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 103 | GLY | 0 | 0.014 | 0.021 | 25.256 | 0.495 | 0.495 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 104 | ASP | -1 | -0.746 | -0.850 | 27.679 | -10.299 | -10.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 105 | PHE | 0 | -0.054 | -0.036 | 30.751 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 106 | GLY | 0 | 0.007 | 0.013 | 28.409 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 107 | ASP | -1 | -0.836 | -0.922 | 28.823 | -10.285 | -10.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 108 | ALA | 0 | -0.029 | -0.016 | 24.947 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 109 | LYS | 1 | 0.834 | 0.913 | 26.807 | 10.364 | 10.364 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 110 | SER | 0 | 0.011 | 0.010 | 29.588 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 111 | VAL | 0 | -0.038 | -0.012 | 25.687 | -0.458 | -0.458 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 112 | SER | 0 | -0.012 | -0.033 | 27.741 | 0.414 | 0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 113 | LEU | 0 | -0.030 | -0.011 | 27.344 | -0.457 | -0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 114 | CYS | 0 | 0.020 | 0.025 | 29.354 | 0.392 | 0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 115 | VAL | 0 | -0.011 | -0.012 | 30.637 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 116 | LYS | 1 | 0.914 | 0.963 | 33.321 | 8.506 | 8.506 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 117 | ARG | 1 | 0.775 | 0.851 | 35.768 | 7.316 | 7.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 118 | LEU | 0 | -0.056 | -0.016 | 36.083 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 119 | ILE | 0 | 0.009 | -0.008 | 38.964 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 120 | TYR | 0 | -0.032 | -0.006 | 40.324 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 121 | THR | 0 | 0.034 | 0.024 | 43.616 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 122 | ASN | 0 | -0.067 | -0.049 | 45.178 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 123 | ASP | -1 | -0.905 | -0.958 | 46.621 | -6.461 | -6.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 124 | ALA | 0 | 0.000 | 0.009 | 48.529 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 125 | GLY | 0 | -0.012 | 0.000 | 50.105 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 126 | GLU | -1 | -0.877 | -0.923 | 50.126 | -6.090 | -6.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 127 | THR | 0 | -0.041 | -0.034 | 47.283 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 128 | ILE | 0 | -0.025 | -0.004 | 42.988 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 129 | LYS | 1 | 0.944 | 0.972 | 42.877 | 6.966 | 6.966 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 130 | GLY | 0 | 0.020 | 0.005 | 38.611 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 131 | VAL | 0 | 0.002 | -0.001 | 37.953 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 132 | CYS | 0 | -0.006 | 0.023 | 33.624 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 133 | SER | 0 | 0.080 | 0.053 | 34.895 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 134 | ASN | 0 | -0.022 | -0.025 | 36.265 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 135 | PHE | 0 | 0.026 | 0.013 | 35.860 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 136 | LEU | 0 | 0.011 | -0.003 | 32.725 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 137 | CYS | 0 | -0.027 | -0.007 | 37.005 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 138 | ASP | -1 | -0.831 | -0.897 | 39.348 | -7.122 | -7.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 139 | LEU | 0 | -0.048 | -0.009 | 36.691 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 140 | LYS | 1 | 0.919 | 0.957 | 41.013 | 7.102 | 7.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 141 | PRO | 0 | 0.053 | 0.012 | 40.868 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 142 | GLY | 0 | -0.001 | 0.007 | 40.780 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 143 | ALA | 0 | -0.031 | -0.008 | 40.649 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 144 | GLU | -1 | -0.828 | -0.902 | 37.822 | -8.069 | -8.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 145 | VAL | 0 | -0.010 | -0.005 | 32.855 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 146 | LYS | 1 | 0.859 | 0.933 | 32.960 | 8.242 | 8.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 147 | LEU | 0 | 0.013 | 0.010 | 28.015 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 148 | THR | 0 | -0.056 | -0.043 | 25.477 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 149 | GLY | 0 | 0.053 | 0.039 | 21.714 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 150 | PRO | 0 | 0.024 | 0.007 | 18.400 | 0.383 | 0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 151 | VAL | 0 | -0.007 | -0.007 | 18.583 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 152 | GLY | 0 | 0.023 | 0.019 | 16.207 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 153 | LYS | 1 | 0.881 | 0.907 | 7.886 | 30.013 | 30.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 154 | GLU | -1 | -0.838 | -0.908 | 12.342 | -21.443 | -21.443 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 155 | MET | 0 | 0.020 | 0.013 | 13.805 | -1.049 | -1.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 156 | LEU | 0 | -0.015 | 0.013 | 11.016 | 0.627 | 0.627 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 157 | MET | 0 | 0.061 | 0.040 | 13.216 | -0.782 | -0.782 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 158 | PRO | 0 | 0.012 | 0.008 | 11.191 | -2.305 | -2.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 160 | ASP | -1 | -0.828 | -0.908 | 10.511 | -19.587 | -19.587 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 161 | PRO | 0 | -0.003 | 0.004 | 12.428 | 0.895 | 0.895 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 162 | ASN | 0 | -0.020 | -0.029 | 15.600 | 2.189 | 2.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 163 | ALA | 0 | 0.000 | 0.014 | 14.434 | 0.534 | 0.534 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 164 | THR | 0 | -0.015 | -0.015 | 16.329 | 1.291 | 1.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 165 | ILE | 0 | -0.002 | -0.002 | 16.738 | -0.702 | -0.702 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 166 | ILE | 0 | 0.032 | 0.014 | 19.205 | 0.869 | 0.869 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 167 | MET | 0 | -0.039 | -0.011 | 20.714 | -0.693 | -0.693 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 168 | LEU | 0 | 0.041 | 0.013 | 22.958 | 0.697 | 0.697 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 169 | GLY | 0 | 0.066 | 0.033 | 25.102 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 170 | THR | 0 | -0.034 | -0.036 | 27.278 | 0.532 | 0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 171 | GLY | 0 | 0.008 | 0.008 | 29.802 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 172 | THR | 0 | 0.044 | 0.001 | 29.768 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 173 | GLY | 0 | 0.036 | 0.024 | 26.326 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 174 | ILE | 0 | -0.024 | -0.012 | 25.751 | -0.421 | -0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 175 | ALA | 0 | -0.012 | 0.001 | 26.045 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 176 | PRO | 0 | 0.050 | 0.019 | 20.780 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 177 | PHE | 0 | 0.021 | -0.012 | 20.741 | -0.456 | -0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 178 | ARG | 1 | 0.758 | 0.839 | 23.763 | 10.571 | 10.571 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 179 | SER | 0 | -0.055 | -0.040 | 21.878 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 180 | PHE | 0 | -0.008 | -0.029 | 16.864 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 181 | LEU | 0 | 0.004 | -0.016 | 21.136 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 182 | TRP | 0 | -0.049 | -0.029 | 24.194 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 183 | LYS | 1 | 0.907 | 0.960 | 16.213 | 17.998 | 17.998 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 184 | MET | 0 | -0.108 | -0.026 | 20.158 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 185 | PHE | 0 | 0.008 | -0.007 | 22.607 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 186 | PHE | 0 | -0.061 | -0.048 | 26.420 | 0.590 | 0.590 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 187 | GLU | -1 | -0.766 | -0.823 | 23.786 | -12.548 | -12.548 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 188 | LYS | 1 | 0.892 | 0.939 | 25.179 | 11.596 | 11.596 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 189 | HIS | 0 | -0.017 | -0.023 | 20.159 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 190 | ASP | -1 | -0.924 | -0.951 | 21.034 | -12.994 | -12.994 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 191 | ASP | -1 | -0.937 | -0.966 | 15.917 | -17.214 | -17.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 192 | TYR | 0 | -0.050 | -0.042 | 14.980 | -0.621 | -0.621 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 193 | LYS | 1 | 0.917 | 0.950 | 18.066 | 13.938 | 13.938 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 194 | PHE | 0 | -0.022 | -0.003 | 18.075 | -0.370 | -0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 195 | ASN | 0 | -0.025 | -0.020 | 19.711 | 1.160 | 1.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 196 | GLY | 0 | 0.049 | 0.051 | 19.657 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 197 | LEU | 0 | -0.039 | -0.010 | 20.590 | 0.750 | 0.750 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 198 | ALA | 0 | -0.014 | -0.001 | 21.528 | -0.625 | -0.625 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 199 | TRP | 0 | -0.036 | -0.056 | 23.078 | 0.442 | 0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 200 | LEU | 0 | -0.016 | 0.006 | 24.812 | -0.394 | -0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 201 | PHE | 0 | 0.019 | 0.014 | 26.795 | 0.542 | 0.542 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 202 | LEU | 0 | -0.005 | -0.008 | 28.370 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 203 | GLY | 0 | 0.001 | 0.005 | 31.038 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 204 | VAL | 0 | 0.003 | -0.013 | 33.183 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 205 | PRO | 0 | -0.074 | -0.026 | 36.058 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 206 | THR | 0 | 0.066 | 0.007 | 39.537 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 207 | SER | 0 | 0.023 | -0.048 | 40.382 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 208 | SER | 0 | -0.078 | -0.056 | 41.585 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 209 | SER | 0 | -0.004 | -0.032 | 38.281 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 210 | LEU | 0 | -0.030 | 0.006 | 36.584 | -0.303 | -0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 211 | LEU | 0 | -0.003 | -0.015 | 32.746 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 212 | TYR | 0 | 0.013 | -0.034 | 31.428 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 213 | LYS | 1 | 0.878 | 0.950 | 33.651 | 8.276 | 8.276 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 214 | GLU | -1 | -0.838 | -0.909 | 35.138 | -8.101 | -8.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 215 | GLU | -1 | -0.798 | -0.874 | 31.072 | -10.072 | -10.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 216 | PHE | 0 | 0.049 | 0.003 | 28.106 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 217 | GLU | -1 | -0.807 | -0.898 | 31.987 | -8.855 | -8.855 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 218 | LYS | 1 | 0.873 | 0.927 | 34.164 | 8.467 | 8.467 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 219 | MET | 0 | -0.058 | -0.015 | 28.186 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 220 | LYS | 1 | 0.781 | 0.895 | 30.556 | 9.741 | 9.741 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 221 | GLU | -1 | -0.945 | -0.977 | 32.205 | -8.224 | -8.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 222 | LYS | 1 | 0.874 | 0.949 | 30.502 | 10.148 | 10.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 223 | ALA | 0 | -0.026 | -0.003 | 27.572 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 224 | PRO | 0 | -0.008 | 0.012 | 29.354 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 225 | ASP | -1 | -0.853 | -0.935 | 29.017 | -9.957 | -9.957 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 226 | ASN | 0 | -0.065 | -0.032 | 24.068 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 227 | PHE | 0 | 0.011 | 0.004 | 24.960 | -0.585 | -0.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 228 | ARG | 1 | 0.807 | 0.884 | 27.172 | 11.182 | 11.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 229 | LEU | 0 | 0.018 | 0.008 | 28.296 | -0.390 | -0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 230 | ASP | -1 | -0.763 | -0.843 | 30.905 | -9.425 | -9.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 231 | PHE | 0 | 0.023 | -0.003 | 32.195 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 232 | ALA | 0 | -0.010 | -0.003 | 34.344 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 233 | VAL | 0 | 0.013 | 0.010 | 36.049 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 234 | SER | 0 | -0.015 | -0.017 | 37.825 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 235 | ARG | 1 | 0.883 | 0.923 | 39.821 | 7.585 | 7.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 236 | GLU | -1 | -0.760 | -0.837 | 42.921 | -7.173 | -7.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 237 | GLN | 0 | 0.009 | 0.012 | 39.534 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 238 | THR | 0 | -0.009 | -0.006 | 42.371 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 239 | ASN | 0 | -0.016 | -0.018 | 40.076 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 240 | GLU | -1 | -0.871 | -0.945 | 42.198 | -7.445 | -7.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 241 | LYS | 1 | 0.823 | 0.913 | 43.217 | 7.429 | 7.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 242 | GLY | 0 | 0.019 | 0.014 | 45.670 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 243 | GLU | -1 | -0.866 | -0.911 | 40.880 | -7.722 | -7.722 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 244 | LYS | 1 | 0.904 | 0.948 | 40.419 | 7.682 | 7.682 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 245 | MET | 0 | 0.022 | 0.028 | 37.614 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 246 | TYR | 0 | -0.019 | -0.005 | 34.398 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 247 | ILE | 0 | 0.052 | 0.020 | 28.088 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 248 | GLN | 0 | 0.066 | 0.028 | 30.914 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 249 | THR | 0 | -0.025 | -0.013 | 31.942 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 250 | ARG | 1 | 0.866 | 0.915 | 33.150 | 8.734 | 8.734 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 251 | MET | 0 | -0.022 | -0.010 | 26.366 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 252 | ALA | 0 | -0.002 | -0.001 | 31.196 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 253 | GLN | 0 | 0.023 | 0.030 | 33.541 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 254 | TYR | 0 | -0.050 | -0.053 | 30.738 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 255 | ALA | 0 | 0.005 | 0.009 | 30.181 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 256 | VAL | 0 | 0.032 | 0.010 | 29.233 | -0.337 | -0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 257 | GLU | -1 | -0.792 | -0.855 | 28.035 | -10.760 | -10.760 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 258 | LEU | 0 | -0.015 | -0.015 | 25.783 | -0.536 | -0.536 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 259 | TRP | 0 | -0.066 | -0.035 | 23.764 | -0.894 | -0.894 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 260 | GLU | -1 | -0.813 | -0.899 | 24.179 | -12.053 | -12.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 261 | MET | 0 | -0.060 | -0.031 | 22.267 | -0.682 | -0.682 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 262 | LEU | 0 | 0.013 | 0.011 | 19.931 | -0.969 | -0.969 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 263 | LYS | 1 | 0.796 | 0.910 | 19.578 | 10.948 | 10.948 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 264 | LYS | 1 | 0.850 | 0.939 | 18.379 | 14.932 | 14.932 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 265 | ASP | -1 | -0.896 | -0.957 | 11.763 | -25.649 | -25.649 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 266 | ASN | 0 | 0.014 | 0.011 | 13.332 | -0.568 | -0.568 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 267 | THR | 0 | -0.049 | -0.036 | 14.763 | 0.626 | 0.626 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 268 | TYR | 0 | -0.011 | -0.011 | 9.784 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 269 | VAL | 0 | 0.003 | 0.003 | 16.070 | 0.950 | 0.950 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 270 | TYR | 0 | -0.037 | -0.032 | 13.453 | -0.983 | -0.983 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 271 | MET | 0 | -0.006 | 0.011 | 19.191 | 0.970 | 0.970 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 272 | CYS | 0 | -0.039 | -0.008 | 21.494 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 273 | GLY | 0 | 0.067 | 0.030 | 23.938 | 0.462 | 0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 274 | LEU | 0 | -0.010 | -0.001 | 27.086 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 275 | LYS | 1 | 0.900 | 0.920 | 26.530 | 10.883 | 10.883 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 276 | GLY | 0 | -0.030 | -0.008 | 28.109 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 277 | MET | 0 | -0.044 | -0.004 | 26.252 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 278 | GLU | -1 | -0.868 | -0.944 | 22.146 | -13.401 | -13.401 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 279 | LYS | 1 | 0.836 | 0.908 | 26.355 | 9.343 | 9.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 280 | GLY | 0 | 0.000 | 0.006 | 29.161 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 281 | ILE | 0 | 0.020 | -0.003 | 25.128 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 282 | ASP | -1 | -0.765 | -0.850 | 24.807 | -12.437 | -12.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 283 | ASP | -1 | -0.847 | -0.914 | 27.519 | -9.440 | -9.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 284 | ILE | 0 | -0.042 | -0.015 | 29.745 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 285 | MET | 0 | -0.008 | -0.008 | 24.643 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 286 | VAL | 0 | -0.004 | -0.011 | 27.682 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 287 | SER | 0 | -0.011 | -0.001 | 29.111 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 288 | LEU | 0 | -0.032 | -0.019 | 28.570 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 289 | ALA | 0 | 0.001 | 0.006 | 25.932 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 290 | ALA | 0 | 0.010 | 0.007 | 27.635 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 291 | ALA | 0 | -0.035 | -0.011 | 30.672 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 292 | GLU | -1 | -0.833 | -0.901 | 27.770 | -10.793 | -10.793 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 293 | GLY | 0 | -0.033 | -0.008 | 29.060 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 294 | ILE | 0 | -0.060 | -0.029 | 23.566 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 295 | ASP | -1 | -0.834 | -0.922 | 25.053 | -11.529 | -11.529 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 296 | TRP | 0 | 0.004 | -0.025 | 21.589 | -0.769 | -0.769 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 297 | ILE | 0 | -0.020 | -0.001 | 22.753 | -0.621 | -0.621 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 298 | GLU | -1 | -0.797 | -0.881 | 20.788 | -14.844 | -14.844 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 299 | TYR | 0 | -0.025 | -0.025 | 19.245 | -1.043 | -1.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 300 | LYS | 1 | 0.847 | 0.910 | 18.358 | 12.368 | 12.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 301 | ARG | 1 | 0.768 | 0.869 | 16.437 | 14.745 | 14.745 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 302 | GLN | 0 | -0.038 | -0.033 | 14.888 | -1.014 | -1.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 303 | LEU | 0 | 0.049 | 0.027 | 13.616 | -1.704 | -1.704 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 304 | LYS | 1 | 0.929 | 0.965 | 13.498 | 15.643 | 15.643 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 305 | LYS | 1 | 0.917 | 0.968 | 10.389 | 21.389 | 21.389 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 306 | ALA | 0 | -0.025 | -0.003 | 9.187 | -2.948 | -2.948 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 307 | GLU | -1 | -0.755 | -0.859 | 6.205 | -45.937 | -45.937 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 308 | GLN | 0 | -0.008 | -0.004 | 10.541 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 309 | TRP | 0 | 0.039 | 0.012 | 13.874 | 1.580 | 1.580 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 310 | ASN | 0 | -0.055 | -0.009 | 12.917 | -1.466 | -1.466 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 311 | VAL | 0 | -0.032 | -0.038 | 15.950 | 0.958 | 0.958 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 312 | GLU | -1 | -0.872 | -0.917 | 18.776 | -14.791 | -14.791 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 313 | VAL | 0 | 0.006 | 0.001 | 20.854 | 0.542 | 0.542 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 314 | TYR | -1 | -0.867 | -0.925 | 24.350 | -10.659 | -10.659 | 0.000 | 0.000 | 0.000 | 0.000 |