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: 2G9NR
Calculation Name: 3Q5H-Xray550
Preferred Name: Renin
Target Type: SINGLE PROTEIN
Ligand Name: methyl (2-{(r)-(3-chlorophenyl)[(3r)-1-({(2s)-1-(methylamino)-3-[(3r)-tetrahydro-2h-pyran-3-yl]propan-2-yl}carbamoyl)piperidin-3-yl]methoxy}ethyl)carbamate | 2-acetamido-2-deoxy-beta-d-glucopyranose | chloride ion
Ligand 3-letter code: RX6 | NAG | CL
Ligand of Interest (LOI): RX6
Structure Source: PDB
PDB ID: 3Q5H
Chain ID:
ChEMBL ID: CHEMBL286
UniProt ID: P00797
Base Structure: X-ray
Registration Date: 2025-10-13
Reference:
Apendix: None
Modeling method
| Optimization | AMBER11:AMBER99 |
|---|---|
| Restraint | The complemented residues/atoms, cysteine with disulfide bond, and added hydrogen atoms were optimized concurrently. |
| Protonation | For renin, hydrogen atoms were added by using AMBER11. The active site residues Asp38 and Asp226 are not protonated. For ligands, hydrogen atoms were added by using GaussView. |
| Complement | SWISS Model |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Manual |
| Number of fragment | 340 |
| LigandResidueName | RX6 |
| LigandFragmentNumber | 338 |
| LigandCharge | |
| Software | MIZUHO/ABINIT-MP 4.0(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -5365299.473527 |
|---|---|
| FMO2-HF: Nuclear repulsion | 5231524.870533 |
| FMO2-HF: Total energy | -133774.602993 |
| FMO2-MP2: Total energy | -134160.663188 |
3D Structure
Ligand structure
RX6
Ligand Interaction
Ligand binding energy (frag 338-340 : frag 1-337)
| 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. |
| -150.2833 | -136.2890 | 132.6570 | -50.2204 | -96.4309 | 0.1117 |
Interactive mode: IFIE and PIEDA for fragment #338(:341:RX6)
Summations of interaction energy for
fragment #338(:341:RX6)
| 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. |
| -62.321 | -48.958 | 63.158 | -25.307 | -51.214 | -0.033 |
Interaction energy analysis for fragmet #338(:341:RX6)
| 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]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | 1 | LEU | 1 | 0.818 | 34.842 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 2 | 2 | THR | 0 | 0.125 | 30.699 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 3 | 3 | LEU | 0 | -0.008 | 32.516 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 4 | 4 | GLY | 0 | 0.042 | 28.460 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 5 | 5 | ASN | 0 | -0.018 | 26.825 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 6 | 6 | THR | 0 | 0.012 | 22.274 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 7 | 7 | THR | 0 | -0.004 | 19.905 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 8 | 8 | SER | 0 | 0.026 | 17.729 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 9 | 9 | SER | 0 | -0.006 | 15.202 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 10 | 10 | VAL | 0 | -0.013 | 11.771 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 11 | 11 | ILE | 0 | 0.017 | 11.698 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 12 | 12 | LEU | 0 | -0.051 | 6.195 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 13 | 13 | THR | 0 | -0.023 | 8.960 | -0.464 | -0.464 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 14 | 14 | ASN | 0 | -0.026 | 7.028 | 1.390 | 1.390 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 15 | 15 | TYR | 0 | 0.060 | 6.116 | -0.738 | -0.738 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 16 | 16 | MET | 0 | 0.074 | 7.019 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 17 | 17 | ASP | -1 | -0.807 | 6.069 | -0.396 | -0.396 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 18 | 18 | THR | 0 | -0.130 | 4.156 | -1.548 | -1.217 | 0.000 | -0.057 | -0.275 | 0.000 | ||
| 19 | 19 | GLN | 0 | 0.029 | 2.129 | -5.974 | -1.877 | 6.084 | -3.740 | -6.440 | 0.000 | ||
| 20 | 20 | TYR | 0 | -0.009 | 1.980 | -12.100 | -13.357 | 7.305 | -1.691 | -4.357 | 0.029 | ||
| 21 | 21 | TYR | 0 | -0.006 | 3.640 | 1.000 | 1.760 | 0.034 | -0.182 | -0.612 | 0.000 | ||
| 22 | 22 | GLY | 0 | 0.044 | 6.315 | -0.814 | -0.814 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 23 | 23 | GLU | -1 | -0.987 | 9.932 | 1.254 | 1.254 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 24 | 24 | ILE | 0 | -0.021 | 12.480 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 25 | 25 | GLY | 0 | 0.003 | 14.756 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 26 | 26 | ILE | 0 | -0.018 | 15.435 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 27 | 27 | GLY | 0 | 0.075 | 19.550 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 28 | 28 | THR | 0 | -0.131 | 23.285 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 29 | 29 | PRO | 0 | 0.056 | 25.912 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 30 | 30 | PRO | 0 | -0.007 | 20.873 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 31 | 31 | GLN | 0 | -0.022 | 19.465 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 32 | 32 | THR | 0 | -0.003 | 16.262 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 33 | 33 | PHE | 0 | 0.006 | 12.348 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 34 | 34 | LYS | 1 | 0.970 | 8.877 | -1.844 | -1.844 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 35 | 35 | VAL | 0 | 0.010 | 7.506 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 36 | 36 | VAL | 0 | 0.037 | 2.265 | -1.637 | -0.815 | 3.140 | -0.978 | -2.984 | 0.004 | ||
| 37 | 37 | PHE | 0 | -0.011 | 5.094 | -1.194 | -1.112 | -0.001 | -0.006 | -0.075 | 0.000 | ||
| 38 | 38 | ASP | -1 | -0.701 | 5.364 | -1.720 | -1.720 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 39 | 39 | THR | 0 | -0.026 | 7.002 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 40 | 40 | GLY | 0 | 0.008 | 7.842 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 41 | 41 | SER | 0 | -0.093 | 7.968 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 42 | 42 | SER | 0 | 0.006 | 10.649 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 43 | 43 | ASN | 0 | -0.063 | 12.001 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 44 | 44 | VAL | 0 | 0.037 | 11.197 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 45 | 45 | TRP | 0 | -0.021 | 5.961 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 46 | 46 | VAL | 0 | 0.032 | 11.079 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 47 | 47 | PRO | 0 | 0.049 | 9.736 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 48 | 48 | SER | 0 | 0.006 | 12.335 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 49 | 49 | SER | 0 | 0.005 | 16.004 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 50 | 50 | LYS | 1 | 0.924 | 18.726 | -0.524 | -0.524 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 51 | 51 | CYS | 0 | -0.041 | 9.774 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 52 | 52 | SER | 0 | 0.007 | 16.475 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 53 | 53 | ARG | 1 | 1.007 | 16.218 | -0.506 | -0.506 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 54 | 54 | LEU | 0 | -0.044 | 16.806 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 55 | 55 | TYR | 0 | 0.003 | 12.098 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 56 | 56 | THR | 0 | 0.009 | 10.890 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 57 | 57 | ALA | 0 | 0.059 | 7.865 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 58 | 59 | VAL | 0 | -0.102 | 12.294 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 59 | 60 | TYR | 0 | -0.042 | 10.407 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 60 | 61 | HIS | 0 | -0.015 | 7.000 | 0.293 | 0.293 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 61 | 62 | LYS | 1 | 0.849 | 11.652 | -1.211 | -1.211 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 62 | 63 | LEU | 0 | -0.041 | 13.371 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 63 | 64 | PHE | 0 | -0.033 | 15.753 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 64 | 65 | ASP | -1 | -0.879 | 17.866 | 0.485 | 0.485 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 65 | 66 | ALA | 0 | 0.007 | 21.389 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 66 | 67 | SER | 0 | -0.133 | 23.311 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 67 | 68 | ASP | -1 | -0.887 | 24.625 | 0.437 | 0.437 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 68 | 69 | SER | 0 | -0.068 | 24.641 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 69 | 70 | SER | 0 | -0.046 | 26.692 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 70 | 71 | SER | 0 | -0.072 | 25.642 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 71 | 72 | TYR | 0 | -0.003 | 22.916 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 72 | 73 | LYS | 1 | 0.911 | 25.794 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 73 | 74 | HIS | 0 | 0.001 | 25.595 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 74 | 75 | ASN | 0 | -0.049 | 23.751 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 75 | 76 | GLY | 0 | 0.029 | 22.978 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 76 | 77 | THR | 0 | -0.032 | 22.149 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 77 | 78 | GLU | -1 | -0.935 | 19.965 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 78 | 79 | LEU | 0 | -0.022 | 14.620 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 79 | 80 | THR | 0 | 0.004 | 14.251 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 80 | 81 | LEU | 0 | -0.030 | 10.692 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 81 | 82 | ARG | 1 | 0.937 | 10.661 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 82 | 83 | TYR | 0 | 0.067 | 6.172 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 83 | 84 | SER | 0 | -0.030 | 5.015 | 0.456 | 0.508 | -0.001 | -0.008 | -0.043 | 0.000 | ||
| 84 | 85 | THR | 0 | 0.003 | 2.760 | -1.766 | -0.297 | 0.722 | -0.360 | -1.831 | 0.009 | ||
| 85 | 86 | GLY | 0 | 0.025 | 6.058 | 0.713 | 0.713 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 86 | 87 | THR | 0 | -0.082 | 7.926 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 87 | 88 | VAL | 0 | 0.031 | 7.158 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 88 | 89 | SER | 0 | 0.009 | 9.955 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 89 | 90 | GLY | 0 | 0.061 | 13.634 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 90 | 91 | PHE | 0 | -0.050 | 16.031 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 91 | 92 | LEU | 0 | -0.027 | 18.121 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 92 | 93 | SER | 0 | -0.033 | 19.971 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 93 | 94 | GLN | 0 | 0.001 | 21.058 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 94 | 95 | ASP | -1 | -0.696 | 21.663 | 0.475 | 0.475 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 95 | 96 | ILE | 0 | -0.051 | 21.880 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 96 | 97 | ILE | 0 | 0.022 | 16.227 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 97 | 98 | THR | 0 | -0.042 | 19.030 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 98 | 99 | VAL | 0 | 0.062 | 14.029 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 99 | 100 | GLY | 0 | -0.006 | 16.869 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 100 | 101 | GLY | 0 | -0.019 | 18.209 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 101 | 102 | ILE | 0 | -0.033 | 19.301 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 102 | 103 | THR | 0 | 0.029 | 20.636 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 103 | 104 | VAL | 0 | 0.004 | 19.778 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 104 | 105 | THR | 0 | -0.007 | 21.923 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 105 | 106 | GLN | 0 | -0.004 | 17.405 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 106 | 107 | MET | 0 | -0.024 | 20.413 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 107 | 108 | PHE | 0 | -0.009 | 15.644 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 108 | 109 | GLY | 0 | 0.044 | 14.831 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 109 | 110 | GLU | -1 | -0.769 | 14.272 | 0.744 | 0.744 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 110 | 111 | VAL | 0 | -0.035 | 9.896 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 111 | 112 | THR | 0 | 0.010 | 13.215 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 112 | 113 | GLU | -1 | -0.991 | 12.977 | 0.486 | 0.486 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 113 | 114 | MET | 0 | 0.034 | 6.477 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 114 | 115 | PRO | 0 | -0.028 | 6.813 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 115 | 116 | ALA | 0 | 0.042 | 7.086 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 116 | 117 | LEU | 0 | -0.031 | 6.323 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 117 | 118 | PRO | 0 | 0.048 | 2.551 | -1.813 | -2.070 | 4.235 | -1.147 | -2.831 | 0.009 | ||
| 118 | 119 | PHE | 0 | 0.077 | 2.693 | -5.144 | -1.909 | 1.776 | -1.421 | -3.589 | -0.014 | ||
| 119 | 120 | MET | 0 | -0.032 | 4.277 | -0.440 | -0.415 | 0.005 | 0.148 | -0.179 | 0.000 | ||
| 120 | 121 | LEU | 0 | -0.044 | 2.365 | -1.358 | -0.306 | 0.895 | -0.411 | -1.536 | -0.001 | ||
| 121 | 122 | ALA | 0 | -0.051 | 2.967 | -2.168 | -0.444 | 1.298 | -0.757 | -2.265 | -0.003 | ||
| 122 | 123 | GLU | -1 | -0.875 | 3.725 | 0.658 | 0.939 | 0.035 | 0.001 | -0.316 | 0.000 | ||
| 123 | 124 | PHE | 0 | -0.133 | 2.236 | -3.610 | -0.967 | 2.346 | -1.021 | -3.968 | -0.003 | ||
| 124 | 125 | ASP | -1 | -0.792 | 6.918 | 1.997 | 1.997 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 125 | 126 | GLY | 0 | 0.011 | 8.018 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 126 | 127 | VAL | 0 | -0.060 | 5.143 | 0.520 | 0.520 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 127 | 128 | VAL | 0 | -0.002 | 7.651 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 128 | 129 | GLY | 0 | 0.015 | 9.323 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 129 | 130 | MET | 0 | -0.057 | 10.004 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 130 | 131 | GLY | 0 | 0.012 | 12.332 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 131 | 132 | PHE | 0 | -0.029 | 13.700 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 132 | 133 | ILE | 0 | 0.049 | 17.170 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 133 | 134 | GLU | -1 | -0.935 | 19.570 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 134 | 135 | GLN | 0 | -0.041 | 13.263 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 135 | 136 | ALA | 0 | -0.011 | 15.690 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 136 | 137 | ILE | 0 | -0.005 | 15.110 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 137 | 138 | GLY | 0 | 0.041 | 17.876 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 138 | 139 | ARG | 1 | 0.854 | 20.608 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 139 | 140 | VAL | 0 | 0.037 | 18.467 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 140 | 141 | THR | 0 | -0.005 | 19.199 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 141 | 142 | PRO | 0 | 0.058 | 16.001 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 142 | 143 | ILE | 0 | 0.052 | 14.323 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 143 | 144 | PHE | 0 | 0.025 | 15.759 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 144 | 145 | ASP | -1 | -0.827 | 17.803 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 145 | 146 | ASN | 0 | -0.016 | 20.552 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 146 | 147 | ILE | 0 | -0.010 | 17.559 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 147 | 148 | ILE | 0 | 0.007 | 20.243 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 148 | 149 | SER | 0 | -0.057 | 23.141 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 149 | 150 | GLN | 0 | -0.106 | 24.775 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 150 | 151 | GLY | 0 | -0.032 | 26.202 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 151 | 152 | VAL | 0 | -0.049 | 24.529 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 152 | 153 | LEU | 0 | -0.027 | 19.862 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 153 | 154 | LYS | 1 | 0.899 | 23.239 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 154 | 155 | GLU | -1 | -0.915 | 21.895 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 155 | 156 | ASP | -1 | -0.872 | 21.145 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 156 | 157 | VAL | 0 | -0.044 | 17.667 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 157 | 158 | PHE | 0 | -0.002 | 11.076 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 158 | 159 | SER | 0 | 0.019 | 12.388 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 159 | 160 | PHE | 0 | -0.008 | 5.892 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 160 | 161 | TYR | 0 | 0.035 | 9.311 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 161 | 162 | TYR | 0 | -0.005 | 2.493 | -1.439 | -0.413 | 0.863 | -0.468 | -1.421 | -0.003 | ||
| 162 | 163 | ASN | 0 | 0.050 | 7.405 | -0.335 | -0.335 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 163 | 164 | ARG | 1 | 0.910 | 8.508 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 164 | 165 | ASP | -1 | -0.908 | 9.588 | 0.715 | 0.715 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 165 | 166 | SER | 0 | -0.073 | 11.046 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 166 | 167 | GLU | -1 | -0.906 | 14.677 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 167 | 168 | ASN | 0 | -0.133 | 17.569 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 168 | 169 | SER | 0 | 0.034 | 17.569 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 169 | 170 | GLN | 0 | -0.037 | 18.266 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 170 | 171 | SER | 0 | 0.015 | 14.659 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 171 | 172 | LEU | 0 | -0.017 | 12.231 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 172 | 173 | GLY | 0 | 0.065 | 9.867 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 173 | 174 | GLY | 0 | 0.061 | 7.991 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 174 | 175 | GLN | 0 | -0.038 | 9.070 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 175 | 176 | ILE | 0 | 0.009 | 9.129 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 176 | 177 | VAL | 0 | -0.015 | 10.878 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 177 | 178 | LEU | 0 | -0.033 | 13.755 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 178 | 179 | GLY | 0 | 0.048 | 16.504 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 179 | 180 | GLY | 0 | 0.004 | 17.803 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 180 | 181 | SER | 0 | -0.034 | 16.307 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 181 | 182 | ASP | -1 | -0.823 | 16.091 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 182 | 183 | PRO | 0 | -0.024 | 17.423 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 183 | 184 | GLN | 0 | -0.079 | 18.736 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 184 | 185 | HIS | 0 | -0.023 | 14.179 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 185 | 186 | TYR | 0 | 0.004 | 15.164 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 186 | 187 | GLU | -1 | -0.972 | 17.436 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 187 | 188 | GLY | 0 | -0.008 | 20.346 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 188 | 189 | ASN | 0 | -0.072 | 22.213 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 189 | 190 | PHE | 0 | 0.032 | 15.431 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 190 | 191 | HIS | 0 | -0.068 | 19.224 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 191 | 192 | TYR | 0 | -0.064 | 18.817 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 192 | 193 | ILE | 0 | -0.021 | 17.302 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 193 | 194 | ASN | 0 | -0.034 | 19.153 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 194 | 195 | LEU | 0 | -0.018 | 16.486 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 195 | 196 | ILE | 0 | -0.042 | 19.739 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 196 | 197 | LYS | 1 | 0.926 | 20.798 | 0.487 | 0.487 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 197 | 198 | THR | 0 | 0.046 | 20.434 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 198 | 199 | GLY | 0 | 0.009 | 19.681 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 199 | 200 | VAL | 0 | -0.033 | 15.045 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 200 | 201 | TRP | 0 | -0.001 | 12.322 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 201 | 202 | GLN | 0 | 0.003 | 13.097 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 202 | 203 | ILE | 0 | 0.024 | 15.250 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 203 | 204 | GLN | 0 | -0.008 | 17.676 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 204 | 205 | MET | 0 | -0.047 | 15.948 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 205 | 206 | LYS | 1 | 0.965 | 19.740 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 206 | 207 | GLY | 0 | 0.066 | 21.266 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 207 | 208 | VAL | 0 | -0.018 | 17.550 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 208 | 209 | SER | 0 | -0.001 | 20.294 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 209 | 210 | VAL | 0 | 0.016 | 20.507 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 210 | 211 | GLY | 0 | -0.001 | 22.631 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 211 | 212 | SER | 0 | -0.030 | 24.903 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 212 | 213 | SER | 0 | 0.004 | 27.474 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 213 | 214 | THR | 0 | 0.020 | 24.813 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 214 | 215 | LEU | 0 | 0.004 | 23.851 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 215 | 216 | LEU | 0 | -0.009 | 20.513 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 216 | 217 | CYS | 0 | -0.169 | 19.722 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 217 | 218 | GLU | -1 | -0.914 | 22.846 | -0.415 | -0.415 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 218 | 219 | ASP | -1 | -0.952 | 26.279 | -0.339 | -0.339 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 219 | 220 | GLY | 0 | -0.033 | 23.531 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 220 | 222 | LEU | 0 | -0.020 | 17.980 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 221 | 223 | ALA | 0 | 0.065 | 13.734 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 222 | 224 | LEU | 0 | -0.002 | 10.125 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 223 | 225 | VAL | 0 | -0.007 | 8.946 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 224 | 226 | ASP | -1 | -0.806 | 6.174 | -2.591 | -2.591 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 225 | 227 | THR | 0 | 0.020 | 3.992 | -0.919 | -0.731 | 0.000 | -0.030 | -0.157 | 0.000 | ||
| 226 | 228 | GLY | 0 | 0.076 | 2.752 | -2.859 | -0.199 | 2.101 | -1.942 | -2.819 | -0.010 | ||
| 227 | 229 | ALA | 0 | -0.040 | 1.629 | -11.019 | -24.933 | 26.761 | -7.355 | -5.493 | -0.050 | ||
| 228 | 230 | SER | 0 | 0.014 | 2.578 | -4.730 | -0.919 | 1.344 | -1.626 | -3.529 | -0.009 | ||
| 229 | 231 | TYR | 0 | -0.039 | 3.823 | 0.441 | 0.780 | 0.003 | 0.031 | -0.374 | 0.000 | ||
| 230 | 232 | ILE | 0 | -0.005 | 7.056 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 231 | 233 | SER | 0 | 0.020 | 9.003 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 232 | 234 | GLY | 0 | 0.071 | 11.091 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 233 | 235 | SER | 0 | 0.026 | 13.678 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 234 | 236 | THR | 0 | -0.026 | 15.986 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 235 | 237 | SER | 0 | -0.002 | 16.990 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 236 | 238 | SER | 0 | -0.016 | 17.950 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 237 | 239 | ILE | 0 | -0.011 | 14.132 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 238 | 240 | GLU | -1 | -0.940 | 17.519 | -0.655 | -0.655 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 239 | 241 | LYS | 1 | 0.965 | 20.256 | 0.615 | 0.615 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 240 | 242 | LEU | 0 | 0.012 | 17.271 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 241 | 243 | MET | 0 | -0.016 | 15.164 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 242 | 244 | GLU | -1 | -0.969 | 20.260 | -0.439 | -0.439 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 243 | 245 | ALA | 0 | -0.018 | 23.174 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 244 | 246 | LEU | 0 | -0.042 | 18.655 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 245 | 247 | GLY | 0 | -0.010 | 23.023 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 246 | 248 | ALA | 0 | -0.052 | 18.698 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 247 | 249 | LYS | 1 | 0.864 | 19.649 | 0.539 | 0.539 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 248 | 250 | LYS | 1 | 0.994 | 15.852 | 0.827 | 0.827 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 249 | 251 | ARG | 1 | 0.778 | 13.770 | 0.917 | 0.917 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 250 | 252 | LEU | 0 | -0.049 | 12.389 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 251 | 253 | PHE | 0 | 0.036 | 9.062 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 252 | 254 | ASP | -1 | -0.743 | 9.748 | -1.454 | -1.454 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 253 | 255 | TYR | 0 | 0.062 | 11.883 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 254 | 256 | VAL | 0 | -0.022 | 14.540 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 255 | 257 | VAL | 0 | 0.080 | 17.051 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 256 | 258 | LYS | 1 | 0.894 | 20.135 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 257 | 259 | CYS | 0 | 0.004 | 16.613 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 258 | 260 | ASN | 0 | -0.003 | 21.992 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 259 | 261 | GLU | -1 | -0.929 | 24.601 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 260 | 262 | GLY | 0 | -0.007 | 20.598 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 261 | 263 | PRO | 0 | 0.025 | 21.396 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 262 | 264 | THR | 0 | -0.032 | 22.618 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 263 | 265 | LEU | 0 | -0.072 | 20.200 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 264 | 266 | PRO | 0 | -0.026 | 22.514 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 265 | 267 | ASP | -1 | -0.829 | 19.937 | -0.486 | -0.486 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 266 | 268 | ILE | 0 | -0.038 | 16.289 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 267 | 269 | SER | 0 | 0.004 | 17.343 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 268 | 270 | PHE | 0 | 0.021 | 13.969 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 269 | 271 | HIS | 0 | 0.008 | 17.682 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 270 | 272 | LEU | 0 | 0.009 | 14.858 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 271 | 273 | GLY | 0 | 0.037 | 19.391 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 272 | 274 | GLY | 0 | -0.045 | 21.939 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 273 | 275 | LYS | 1 | 0.903 | 21.159 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 274 | 276 | GLU | -1 | -0.894 | 20.812 | -0.446 | -0.446 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 275 | 277 | TYR | 0 | -0.011 | 15.420 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 276 | 278 | THR | 0 | 0.035 | 16.922 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 277 | 279 | LEU | 0 | -0.046 | 11.616 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 278 | 280 | THR | 0 | 0.064 | 15.681 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 279 | 281 | SER | 0 | 0.018 | 16.381 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 280 | 282 | ALA | 0 | -0.047 | 16.813 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 281 | 283 | ASP | -1 | -0.818 | 12.876 | -0.531 | -0.531 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 282 | 284 | TYR | 0 | -0.013 | 11.773 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 283 | 285 | VAL | 0 | -0.041 | 13.198 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 284 | 286 | PHE | 0 | 0.046 | 8.173 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 285 | 287 | GLN | 0 | -0.005 | 14.147 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 286 | 288 | GLU | -1 | -0.899 | 15.264 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 287 | 289 | SER | 0 | -0.095 | 18.158 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 288 | 290 | TYR | 0 | 0.111 | 20.453 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 289 | 291 | SER | 0 | 0.002 | 24.112 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 290 | 292 | SER | 0 | 0.063 | 24.531 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 291 | 293 | LYS | 1 | 0.891 | 26.137 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 292 | 294 | LYS | 1 | 0.920 | 20.693 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 293 | 295 | LEU | 0 | -0.047 | 18.633 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 294 | 297 | THR | 0 | 0.033 | 10.592 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 295 | 298 | LEU | 0 | 0.002 | 13.845 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 296 | 299 | ALA | 0 | -0.004 | 8.702 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 297 | 300 | ILE | 0 | 0.012 | 9.837 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 298 | 301 | HIS | 0 | -0.043 | 5.871 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 299 | 302 | ALA | 0 | 0.016 | 11.324 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 300 | 303 | MET | 0 | -0.011 | 7.202 | -0.479 | -0.479 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 301 | 304 | ASP | -1 | -0.818 | 10.911 | -1.010 | -1.010 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 302 | 305 | ILE | 0 | -0.013 | 10.449 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 303 | 306 | PRO | 0 | 0.014 | 13.472 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 304 | 307 | PRO | 0 | 0.015 | 16.521 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 305 | 308 | PRO | 0 | -0.054 | 18.763 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 306 | 309 | THR | 0 | -0.034 | 14.279 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 307 | 310 | GLY | 0 | 0.075 | 16.273 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 308 | 311 | PRO | 0 | -0.028 | 17.080 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 309 | 312 | THR | 0 | -0.079 | 13.969 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 310 | 313 | TRP | 0 | 0.029 | 13.633 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 311 | 314 | ALA | 0 | 0.002 | 9.095 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 312 | 315 | LEU | 0 | -0.030 | 8.884 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 313 | 316 | GLY | 0 | 0.076 | 4.861 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 314 | 317 | ALA | 0 | 0.006 | 2.097 | 0.542 | 0.106 | 2.441 | -0.714 | -1.291 | 0.007 | ||
| 315 | 318 | THR | 0 | -0.078 | 3.860 | 0.576 | 0.718 | 0.008 | -0.047 | -0.103 | 0.000 | ||
| 316 | 319 | PHE | 0 | -0.010 | 7.216 | 0.340 | 0.340 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 317 | 320 | ILE | 0 | -0.015 | 4.564 | 0.193 | 0.253 | -0.001 | -0.003 | -0.056 | 0.000 | ||
| 318 | 321 | ARG | 1 | 0.850 | 5.045 | 1.071 | 1.071 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 319 | 322 | LYS | 1 | 0.784 | 8.540 | 0.693 | 0.693 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 320 | 323 | PHE | 0 | -0.016 | 10.729 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 321 | 324 | TYR | 0 | 0.088 | 10.583 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 322 | 325 | THR | 0 | -0.027 | 9.684 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 323 | 326 | GLU | -1 | -0.825 | 11.716 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 324 | 327 | PHE | 0 | -0.016 | 8.744 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 325 | 328 | ASP | -1 | -0.757 | 14.523 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 326 | 329 | ARG | 1 | 0.891 | 17.609 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 327 | 330 | ARG | 1 | 0.891 | 19.846 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 328 | 331 | ASN | 0 | -0.078 | 22.313 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 329 | 332 | ASN | 0 | -0.011 | 20.278 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 330 | 333 | ARG | 1 | 0.861 | 19.222 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 331 | 334 | ILE | 0 | 0.065 | 12.951 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 332 | 335 | GLY | 0 | -0.030 | 15.848 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 333 | 336 | PHE | 0 | 0.021 | 11.359 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 334 | 337 | ALA | 0 | 0.007 | 15.017 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 335 | 338 | LEU | 0 | -0.004 | 15.012 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 336 | 339 | ALA | 0 | 0.017 | 12.406 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 337 | 340 | ARG | 0 | -0.016 | 14.483 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 339 | 341 | RX6 | 0 | 0.011 | 2.592 | -4.959 | -0.531 | 1.765 | -1.523 | -4.670 | 0.002 |