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: 4G5JN
Calculation Name: 3D91-Xray550
Preferred Name: Renin
Target Type: SINGLE PROTEIN
Ligand Name: nalpha-[(2s)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-n-[(1s,2r,3s)-1-(cyclohexylmethyl)-3-cyclopropyl-2,3-dihydroxypropyl]-l-histidinamide | dimethyl sulfoxide
Ligand 3-letter code: REM | DMS
Ligand of Interest (LOI): REM
Structure Source: PDB
PDB ID: 3D91
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 | REM |
| LigandFragmentNumber | 338 |
| LigandCharge | |
| Software | MIZUHO/ABINIT-MP 4.0(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -5404333.604683 |
|---|---|
| FMO2-HF: Nuclear repulsion | 5270277.265443 |
| FMO2-HF: Total energy | -134056.33924 |
| FMO2-MP2: Total energy | -134443.564402 |
3D Structure
Ligand structure
REM
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. |
| -195.0595 | -175.8804 | 158.6944 | -65.1031 | -112.7704 | 0.0774 |
Interactive mode: IFIE and PIEDA for fragment #338(:341:REM)
Summations of interaction energy for
fragment #338(:341:REM)
| 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. |
| -129.093 | -129.598 | 104.912 | -40.695 | -63.707 | -0.076 |
Interaction energy analysis for fragmet #338(:341:REM)
| 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 | 0.832 | 30.523 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 2 | 2 | THR | 0 | 0.090 | 28.345 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 3 | 3 | LEU | 0 | 0.010 | 31.341 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 4 | 4 | GLY | 0 | 0.044 | 28.177 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 5 | 5 | ASN | 0 | -0.043 | 27.985 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 6 | 6 | THR | 0 | 0.013 | 25.280 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 7 | 7 | THR | 0 | 0.031 | 22.598 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 8 | 8 | SER | 0 | 0.011 | 19.450 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 9 | 9 | SER | 0 | -0.026 | 18.160 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 10 | 10 | VAL | 0 | 0.004 | 12.943 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 11 | 11 | ILE | 0 | 0.004 | 15.371 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 12 | 12 | LEU | 0 | -0.037 | 10.413 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 13 | 13 | THR | 0 | -0.029 | 12.117 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 14 | 14 | ASN | 0 | -0.040 | 11.229 | -0.411 | -0.411 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 15 | 15 | TYR | 0 | 0.038 | 10.288 | 0.322 | 0.322 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 16 | 16 | MET | 0 | 0.033 | 11.040 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 17 | 17 | ASP | -1 | -0.812 | 12.501 | -2.075 | -2.075 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 18 | 18 | THR | 0 | -0.092 | 8.287 | -0.449 | -0.449 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 19 | 19 | GLN | 0 | 0.000 | 6.157 | -1.431 | -1.431 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 20 | 20 | TYR | 0 | 0.025 | 6.487 | 0.654 | 0.654 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 21 | 21 | TYR | 0 | -0.006 | 6.740 | -0.545 | -0.545 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 22 | 22 | GLY | 0 | 0.031 | 8.217 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 23 | 23 | GLU | -1 | -0.999 | 10.304 | -1.056 | -1.056 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 24 | 24 | ILE | 0 | -0.021 | 11.033 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 25 | 25 | GLY | 0 | 0.024 | 14.057 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 26 | 26 | ILE | 0 | -0.026 | 12.992 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 27 | 27 | GLY | 0 | 0.067 | 17.516 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 28 | 28 | THR | 0 | -0.109 | 20.940 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 29 | 29 | PRO | 0 | 0.045 | 24.419 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 30 | 30 | PRO | 0 | -0.005 | 20.441 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 31 | 31 | GLN | 0 | 0.033 | 17.908 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 32 | 32 | THR | 0 | -0.032 | 15.890 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 33 | 33 | PHE | 0 | -0.011 | 10.902 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 34 | 34 | LYS | 1 | 0.959 | 9.164 | 1.004 | 1.004 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 35 | 35 | VAL | 0 | -0.049 | 6.241 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 36 | 36 | VAL | 0 | 0.062 | 2.567 | -1.306 | -0.126 | 0.672 | -0.272 | -1.579 | 0.001 | ||
| 37 | 37 | PHE | 0 | 0.002 | 4.914 | 0.147 | 0.267 | -0.001 | -0.005 | -0.114 | 0.000 | ||
| 38 | 38 | ASP | -1 | -0.696 | 1.627 | -44.430 | -49.200 | 22.126 | -9.856 | -7.500 | -0.088 | ||
| 39 | 39 | THR | 0 | -0.026 | 4.520 | 1.210 | 1.381 | -0.001 | -0.020 | -0.151 | 0.000 | ||
| 40 | 40 | GLY | 0 | 0.006 | 2.350 | 1.664 | 2.833 | 2.373 | -1.696 | -1.845 | 0.007 | ||
| 41 | 41 | SER | 0 | -0.083 | 2.560 | 4.431 | 5.228 | 1.532 | 0.339 | -2.667 | -0.016 | ||
| 42 | 42 | SER | 0 | 0.005 | 4.671 | -0.797 | -0.691 | -0.001 | -0.008 | -0.097 | 0.000 | ||
| 43 | 43 | ASN | 0 | -0.010 | 7.534 | 0.514 | 0.514 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 44 | 44 | VAL | 0 | 0.024 | 7.371 | -0.693 | -0.693 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 45 | 45 | TRP | 0 | -0.051 | 3.382 | 0.191 | 0.664 | 0.010 | -0.072 | -0.411 | 0.000 | ||
| 46 | 46 | VAL | 0 | 0.036 | 8.189 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 47 | 47 | PRO | 0 | 0.023 | 8.673 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 48 | 48 | SER | 0 | 0.021 | 11.336 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 49 | 49 | SER | 0 | -0.035 | 14.995 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 50 | 50 | LYS | 1 | 0.904 | 17.676 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 51 | 51 | CYS | 0 | -0.048 | 11.367 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 52 | 52 | SER | 0 | 0.036 | 16.180 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 53 | 53 | ARG | 1 | 1.011 | 17.100 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 54 | 54 | LEU | 0 | -0.077 | 19.074 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 55 | 55 | TYR | 0 | 0.009 | 13.304 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 56 | 56 | THR | 0 | 0.015 | 13.838 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 57 | 57 | ALA | 0 | 0.029 | 9.399 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 58 | 59 | VAL | 0 | -0.032 | 13.399 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 59 | 60 | TYR | 0 | -0.058 | 12.358 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 60 | 61 | HIS | 0 | -0.040 | 8.873 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 61 | 62 | LYS | 1 | 0.920 | 12.461 | 0.710 | 0.710 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 62 | 63 | LEU | 0 | -0.037 | 12.974 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 63 | 64 | PHE | 0 | -0.014 | 14.747 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 64 | 65 | ASP | -1 | -0.830 | 16.452 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 65 | 66 | ALA | 0 | 0.011 | 20.075 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 66 | 67 | SER | 0 | -0.074 | 21.786 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 67 | 68 | ASP | -1 | -0.928 | 23.095 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 68 | 69 | SER | 0 | -0.089 | 22.093 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 69 | 70 | SER | 0 | -0.034 | 24.435 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 70 | 71 | SER | 0 | -0.137 | 22.885 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 71 | 72 | TYR | 0 | -0.008 | 20.442 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 72 | 73 | LYS | 1 | 0.883 | 22.956 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 73 | 74 | HIS | 0 | 0.022 | 22.502 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 74 | 75 | ASN | 0 | -0.020 | 20.457 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 75 | 76 | GLY | 0 | 0.030 | 20.800 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 76 | 77 | THR | 0 | -0.066 | 18.357 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 77 | 78 | GLU | -1 | -0.905 | 17.312 | 0.778 | 0.778 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 78 | 79 | LEU | 0 | -0.047 | 11.695 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 79 | 80 | THR | 0 | -0.016 | 11.071 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 80 | 81 | LEU | 0 | -0.052 | 6.719 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 81 | 82 | ARG | 1 | 0.943 | 7.020 | -4.142 | -4.142 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 82 | 83 | TYR | 0 | 0.015 | 2.086 | -6.275 | -2.154 | 8.042 | -2.956 | -9.208 | 0.013 | ||
| 83 | 84 | SER | 0 | -0.037 | 1.556 | -26.028 | -46.038 | 42.769 | -13.494 | -9.265 | 0.081 | ||
| 84 | 85 | THR | 0 | 0.009 | 2.135 | -18.329 | -16.388 | 3.702 | -1.824 | -3.818 | 0.025 | ||
| 85 | 86 | GLY | 0 | 0.034 | 2.946 | -3.807 | -2.292 | 0.361 | -0.622 | -1.253 | -0.006 | ||
| 86 | 87 | THR | 0 | -0.034 | 4.686 | 1.317 | 1.511 | -0.001 | -0.009 | -0.183 | 0.000 | ||
| 87 | 88 | VAL | 0 | -0.003 | 6.387 | -0.604 | -0.604 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 88 | 89 | SER | 0 | 0.075 | 8.345 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 89 | 90 | GLY | 0 | 0.052 | 12.009 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 90 | 91 | PHE | 0 | -0.033 | 13.990 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 91 | 92 | LEU | 0 | -0.038 | 14.784 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 92 | 93 | SER | 0 | -0.005 | 16.829 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 93 | 94 | GLN | 0 | -0.014 | 17.584 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 94 | 95 | ASP | -1 | -0.685 | 18.882 | -0.290 | -0.290 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 95 | 96 | ILE | 0 | -0.020 | 19.552 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 96 | 97 | ILE | 0 | 0.006 | 14.148 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 97 | 98 | THR | 0 | -0.048 | 17.635 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 98 | 99 | VAL | 0 | 0.043 | 14.086 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 99 | 100 | GLY | 0 | -0.014 | 16.374 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 100 | 101 | GLY | 0 | -0.005 | 18.810 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 101 | 102 | ILE | 0 | -0.048 | 19.354 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 102 | 103 | THR | 0 | 0.051 | 19.973 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 103 | 104 | VAL | 0 | -0.041 | 17.438 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 104 | 105 | THR | 0 | -0.009 | 19.588 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 105 | 106 | GLN | 0 | 0.012 | 14.139 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 106 | 107 | MET | 0 | -0.031 | 16.835 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 107 | 108 | PHE | 0 | -0.030 | 12.488 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 108 | 109 | GLY | 0 | 0.031 | 11.791 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 109 | 110 | GLU | -1 | -0.723 | 11.726 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 110 | 111 | VAL | 0 | -0.048 | 8.642 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 111 | 112 | THR | 0 | 0.016 | 11.707 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 112 | 113 | GLU | -1 | -0.967 | 12.728 | 1.164 | 1.164 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 113 | 114 | MET | 0 | 0.017 | 6.800 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 114 | 115 | PRO | 0 | -0.023 | 7.173 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 115 | 116 | ALA | 0 | 0.022 | 8.625 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 116 | 117 | LEU | 0 | -0.016 | 8.930 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 117 | 118 | PRO | 0 | 0.011 | 3.805 | 0.162 | 0.410 | 0.002 | -0.028 | -0.222 | 0.000 | ||
| 118 | 119 | PHE | 0 | 0.071 | 2.488 | -1.904 | -0.644 | 0.930 | -0.403 | -1.787 | 0.000 | ||
| 119 | 120 | MET | 0 | -0.063 | 6.400 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 120 | 121 | LEU | 0 | -0.023 | 7.813 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 121 | 122 | ALA | 0 | -0.045 | 4.708 | -0.390 | -0.325 | -0.001 | -0.008 | -0.056 | 0.000 | ||
| 122 | 123 | GLU | -1 | -0.878 | 6.460 | -0.900 | -0.900 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 123 | 124 | PHE | 0 | -0.114 | 2.143 | -1.511 | -0.684 | 2.232 | -0.536 | -2.523 | -0.004 | ||
| 124 | 125 | ASP | -1 | -0.768 | 7.239 | -0.505 | -0.505 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 125 | 126 | GLY | 0 | 0.005 | 6.378 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 126 | 127 | VAL | 0 | -0.034 | 2.814 | -2.144 | -0.631 | 0.449 | -0.264 | -1.699 | 0.000 | ||
| 127 | 128 | VAL | 0 | -0.001 | 5.098 | 0.875 | 0.948 | -0.001 | -0.005 | -0.068 | 0.000 | ||
| 128 | 129 | GLY | 0 | 0.007 | 6.464 | -1.070 | -1.070 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 129 | 130 | MET | 0 | -0.042 | 6.733 | 1.265 | 1.265 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 130 | 131 | GLY | 0 | 0.009 | 7.541 | 0.367 | 0.367 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 131 | 132 | PHE | 0 | 0.005 | 8.497 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 132 | 133 | ILE | 0 | 0.038 | 10.437 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 133 | 134 | GLU | -1 | -0.967 | 11.232 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 134 | 135 | GLN | 0 | -0.015 | 4.784 | 0.423 | 0.475 | -0.001 | 0.000 | -0.051 | 0.000 | ||
| 135 | 136 | ALA | 0 | 0.002 | 8.399 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 136 | 137 | ILE | 0 | -0.028 | 8.336 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 137 | 138 | GLY | 0 | 0.018 | 12.048 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 138 | 139 | ARG | 1 | 0.876 | 14.083 | -0.418 | -0.418 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 139 | 140 | VAL | 0 | 0.009 | 14.523 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 140 | 141 | THR | 0 | -0.003 | 14.725 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 141 | 142 | PRO | 0 | 0.060 | 11.877 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 142 | 143 | ILE | 0 | 0.038 | 12.141 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 143 | 144 | PHE | 0 | 0.042 | 13.324 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 144 | 145 | ASP | -1 | -0.797 | 14.783 | -0.840 | -0.840 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 145 | 146 | ASN | 0 | 0.008 | 17.226 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 146 | 147 | ILE | 0 | -0.047 | 15.969 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 147 | 148 | ILE | 0 | -0.005 | 17.504 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 148 | 149 | SER | 0 | -0.063 | 21.082 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 149 | 150 | GLN | 0 | -0.095 | 22.747 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 150 | 151 | GLY | 0 | -0.028 | 24.417 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 151 | 152 | VAL | 0 | -0.048 | 23.475 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 152 | 153 | LEU | 0 | 0.019 | 19.064 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 153 | 154 | LYS | 1 | 0.830 | 23.667 | 0.804 | 0.804 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 154 | 155 | GLU | -1 | -0.867 | 22.443 | -0.806 | -0.806 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 155 | 156 | ASP | -1 | -0.892 | 19.801 | -0.821 | -0.821 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 156 | 157 | VAL | 0 | -0.013 | 17.238 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 157 | 158 | PHE | 0 | 0.024 | 10.594 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 158 | 159 | SER | 0 | -0.031 | 14.873 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 159 | 160 | PHE | 0 | -0.013 | 8.799 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 160 | 161 | TYR | 0 | 0.014 | 13.959 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 161 | 162 | TYR | 0 | 0.013 | 7.736 | -0.377 | -0.377 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 162 | 163 | ASN | 0 | 0.067 | 14.248 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 163 | 164 | ARG | 1 | 0.910 | 15.270 | 1.296 | 1.296 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 164 | 165 | ASP | -1 | -0.898 | 16.361 | -1.347 | -1.347 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 165 | 166 | SER | 0 | -0.014 | 17.423 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 166 | 167 | GLU | -1 | -0.755 | 20.210 | -0.932 | -0.932 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 167 | 168 | ASN | 0 | -0.029 | 23.074 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 168 | 169 | SER | 0 | -0.026 | 25.516 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 169 | 170 | GLN | 0 | -0.111 | 23.584 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 170 | 171 | SER | 0 | -0.101 | 21.706 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 171 | 172 | LEU | 0 | -0.017 | 18.211 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 172 | 173 | GLY | 0 | 0.063 | 15.292 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 173 | 174 | GLY | 0 | 0.025 | 14.158 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 174 | 175 | GLN | 0 | -0.022 | 14.648 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 175 | 176 | ILE | 0 | 0.014 | 11.337 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 176 | 177 | VAL | 0 | -0.022 | 14.444 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 177 | 178 | LEU | 0 | -0.017 | 14.482 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 178 | 179 | GLY | 0 | -0.002 | 18.063 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 179 | 180 | GLY | 0 | 0.032 | 19.959 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 180 | 181 | SER | 0 | 0.012 | 19.516 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 181 | 182 | ASP | -1 | -0.795 | 20.780 | -1.001 | -1.001 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 182 | 183 | PRO | 0 | -0.025 | 22.497 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 183 | 184 | GLN | 0 | -0.091 | 23.560 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 184 | 185 | HIS | 0 | -0.011 | 20.499 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 185 | 186 | TYR | 0 | -0.015 | 21.337 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 186 | 187 | GLU | -1 | -0.949 | 23.297 | -0.761 | -0.761 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 187 | 188 | GLY | 0 | -0.035 | 25.164 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 188 | 189 | ASN | 0 | -0.039 | 25.968 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 189 | 190 | PHE | 0 | 0.020 | 18.405 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 190 | 191 | HIS | 0 | -0.051 | 20.999 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 191 | 192 | TYR | 0 | -0.048 | 18.787 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 192 | 193 | ILE | 0 | -0.022 | 15.893 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 193 | 194 | ASN | 0 | -0.019 | 16.666 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 194 | 195 | LEU | 0 | -0.022 | 11.407 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 195 | 196 | ILE | 0 | -0.044 | 11.889 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 196 | 197 | LYS | 1 | 0.872 | 10.371 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 197 | 198 | THR | 0 | 0.020 | 12.503 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 198 | 199 | GLY | 0 | 0.046 | 11.330 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 199 | 200 | VAL | 0 | -0.019 | 5.957 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 200 | 201 | TRP | 0 | 0.002 | 6.830 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 201 | 202 | GLN | 0 | 0.033 | 7.495 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 202 | 203 | ILE | 0 | 0.006 | 9.111 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 203 | 204 | GLN | 0 | 0.006 | 12.388 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 204 | 205 | MET | 0 | -0.041 | 12.850 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 205 | 206 | LYS | 1 | 0.913 | 15.971 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 206 | 207 | GLY | 0 | 0.044 | 18.484 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 207 | 208 | VAL | 0 | -0.030 | 15.475 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 208 | 209 | SER | 0 | -0.009 | 18.845 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 209 | 210 | VAL | 0 | -0.009 | 20.728 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 210 | 211 | GLY | 0 | 0.027 | 23.046 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 211 | 212 | SER | 0 | -0.058 | 25.601 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 212 | 213 | SER | 0 | -0.021 | 27.043 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 213 | 214 | THR | 0 | 0.042 | 22.108 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 214 | 215 | LEU | 0 | -0.002 | 21.046 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 215 | 216 | LEU | 0 | 0.022 | 16.465 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 216 | 217 | CYS | 0 | -0.151 | 13.747 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 217 | 218 | GLU | -1 | -0.850 | 18.398 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 218 | 219 | ASP | -1 | -0.949 | 21.508 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 219 | 220 | GLY | 0 | -0.058 | 18.693 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 220 | 222 | LEU | 0 | 0.009 | 10.353 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 221 | 223 | ALA | 0 | 0.015 | 9.550 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 222 | 224 | LEU | 0 | -0.027 | 2.548 | -0.723 | -0.081 | 0.860 | -0.271 | -1.230 | 0.003 | ||
| 223 | 225 | VAL | 0 | 0.009 | 6.695 | -0.378 | -0.378 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 224 | 226 | ASP | -1 | -0.783 | 2.217 | -15.064 | -15.542 | 9.535 | -3.536 | -5.521 | -0.050 | ||
| 225 | 227 | THR | 0 | -0.027 | 5.109 | -1.047 | -0.928 | -0.001 | -0.010 | -0.108 | 0.000 | ||
| 226 | 228 | GLY | 0 | 0.027 | 2.460 | 1.018 | 1.930 | 0.606 | -0.548 | -0.969 | 0.000 | ||
| 227 | 229 | ALA | 0 | -0.030 | 2.182 | -15.222 | -12.910 | 4.458 | -2.404 | -4.366 | -0.041 | ||
| 228 | 230 | SER | 0 | -0.008 | 3.612 | 4.519 | 4.892 | 0.005 | -0.039 | -0.338 | 0.000 | ||
| 229 | 231 | TYR | 0 | -0.051 | 5.572 | 2.012 | 2.012 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 230 | 232 | ILE | 0 | -0.008 | 6.988 | -0.807 | -0.807 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 231 | 233 | SER | 0 | 0.012 | 6.192 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 232 | 234 | GLY | 0 | 0.027 | 8.536 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 233 | 235 | SER | 0 | 0.044 | 9.668 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 234 | 236 | THR | 0 | 0.038 | 11.079 | -0.352 | -0.352 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 235 | 237 | SER | 0 | 0.030 | 13.792 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 236 | 238 | SER | 0 | -0.061 | 13.426 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 237 | 239 | ILE | 0 | -0.014 | 12.099 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 238 | 240 | GLU | -1 | -0.895 | 15.388 | 0.635 | 0.635 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 239 | 241 | LYS | 1 | 0.922 | 18.595 | -0.355 | -0.355 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 240 | 242 | LEU | 0 | 0.024 | 15.683 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 241 | 243 | MET | 0 | -0.031 | 14.682 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 242 | 244 | GLU | -1 | -0.965 | 19.491 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 243 | 245 | ALA | 0 | -0.055 | 22.265 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 244 | 246 | LEU | 0 | -0.043 | 18.780 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 245 | 247 | GLY | 0 | -0.009 | 22.751 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 246 | 248 | ALA | 0 | -0.022 | 19.185 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 247 | 249 | LYS | 1 | 0.913 | 20.982 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 248 | 250 | LYS | 1 | 0.962 | 15.958 | -0.837 | -0.837 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 249 | 251 | ARG | 1 | 0.828 | 16.866 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 250 | 252 | LEU | 0 | -0.040 | 16.279 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 251 | 253 | PHE | 0 | 0.020 | 11.233 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 252 | 254 | ASP | -1 | -0.823 | 12.311 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 253 | 255 | TYR | 0 | 0.086 | 13.573 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 254 | 256 | VAL | 0 | -0.034 | 16.034 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 255 | 257 | VAL | 0 | 0.083 | 18.866 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 256 | 258 | LYS | 1 | 0.904 | 21.999 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 257 | 259 | CYS | 0 | -0.057 | 20.151 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 258 | 260 | ASN | 0 | -0.021 | 25.172 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 259 | 261 | GLU | -1 | -0.863 | 25.178 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 260 | 262 | GLY | 0 | 0.014 | 23.134 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 261 | 263 | PRO | 0 | 0.021 | 23.712 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 262 | 264 | THR | 0 | -0.102 | 25.989 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 263 | 265 | LEU | 0 | -0.060 | 20.996 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 264 | 266 | PRO | 0 | 0.003 | 23.542 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 265 | 267 | ASP | -1 | -0.852 | 22.820 | -0.682 | -0.682 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 266 | 268 | ILE | 0 | -0.027 | 17.364 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 267 | 269 | SER | 0 | -0.019 | 20.046 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 268 | 270 | PHE | 0 | -0.002 | 14.148 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 269 | 271 | HIS | 0 | 0.021 | 17.898 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 270 | 272 | LEU | 0 | 0.010 | 14.236 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 271 | 273 | GLY | 0 | 0.013 | 17.883 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 272 | 274 | GLY | 0 | -0.008 | 20.420 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 273 | 275 | LYS | 1 | 0.922 | 21.452 | 0.878 | 0.878 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 274 | 276 | GLU | -1 | -0.864 | 21.212 | -0.510 | -0.510 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 275 | 277 | TYR | 0 | -0.084 | 17.729 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 276 | 278 | THR | 0 | 0.055 | 19.263 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 277 | 279 | LEU | 0 | -0.059 | 15.502 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 278 | 280 | THR | 0 | 0.059 | 19.844 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 279 | 281 | SER | 0 | 0.052 | 20.246 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 280 | 282 | ALA | 0 | -0.042 | 20.205 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 281 | 283 | ASP | -1 | -0.839 | 17.569 | -1.325 | -1.325 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 282 | 284 | TYR | 0 | -0.020 | 15.262 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 283 | 285 | VAL | 0 | -0.016 | 15.932 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 284 | 286 | PHE | 0 | 0.045 | 12.170 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 285 | 287 | GLN | 0 | -0.048 | 17.894 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 286 | 288 | GLU | -1 | -0.890 | 17.966 | -0.852 | -0.852 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 287 | 289 | SER | 0 | -0.066 | 22.168 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 288 | 290 | TYR | 0 | 0.102 | 25.233 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 289 | 291 | SER | 0 | -0.039 | 27.903 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 290 | 292 | SER | 0 | 0.062 | 28.096 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 291 | 293 | LYS | 1 | 0.868 | 29.125 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 292 | 294 | LYS | 1 | 0.953 | 25.011 | 0.319 | 0.319 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 293 | 295 | LEU | 0 | 0.005 | 21.679 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 294 | 297 | THR | 0 | 0.037 | 13.708 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 295 | 298 | LEU | 0 | 0.038 | 14.974 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 296 | 299 | ALA | 0 | -0.017 | 11.583 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 297 | 300 | ILE | 0 | 0.007 | 10.656 | -0.397 | -0.397 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 298 | 301 | HIS | 0 | -0.047 | 5.525 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 299 | 302 | ALA | 0 | 0.020 | 10.007 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 300 | 303 | MET | 0 | -0.009 | 4.875 | 1.245 | 1.464 | -0.001 | -0.008 | -0.209 | 0.000 | ||
| 301 | 304 | ASP | -1 | -0.876 | 6.982 | 2.479 | 2.479 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 302 | 305 | ILE | 0 | -0.011 | 3.085 | 0.246 | 1.113 | 0.174 | -0.174 | -0.867 | 0.000 | ||
| 303 | 306 | PRO | 0 | 0.024 | 5.567 | -1.456 | -1.456 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 304 | 307 | PRO | 0 | 0.002 | 6.966 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 305 | 308 | PRO | 0 | -0.037 | 8.672 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 306 | 309 | THR | 0 | -0.026 | 4.250 | -0.795 | -0.682 | -0.001 | -0.008 | -0.105 | 0.000 | ||
| 307 | 310 | GLY | 0 | 0.024 | 6.913 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 308 | 311 | PRO | 0 | -0.018 | 7.558 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 309 | 312 | THR | 0 | -0.023 | 5.704 | -0.379 | -0.379 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 310 | 313 | TRP | 0 | 0.012 | 7.692 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 311 | 314 | ALA | 0 | 0.033 | 4.355 | 0.184 | 0.303 | -0.001 | -0.011 | -0.107 | 0.000 | ||
| 312 | 315 | LEU | 0 | -0.059 | 6.395 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 313 | 316 | GLY | 0 | 0.102 | 7.173 | -0.437 | -0.437 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 314 | 317 | ALA | 0 | -0.006 | 7.792 | 1.353 | 1.353 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 315 | 318 | THR | 0 | -0.039 | 9.749 | 0.480 | 0.480 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 316 | 319 | PHE | 0 | -0.010 | 11.749 | 0.528 | 0.528 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 317 | 320 | ILE | 0 | -0.026 | 9.113 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 318 | 321 | ARG | 1 | 0.881 | 11.958 | 3.112 | 3.112 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 319 | 322 | LYS | 1 | 0.815 | 15.270 | 1.439 | 1.439 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 320 | 323 | PHE | 0 | -0.072 | 16.241 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 321 | 324 | TYR | 0 | 0.114 | 15.712 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 322 | 325 | THR | 0 | 0.019 | 12.252 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 323 | 326 | GLU | -1 | -0.895 | 14.734 | -1.338 | -1.338 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 324 | 327 | PHE | 0 | 0.007 | 9.349 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 325 | 328 | ASP | -1 | -0.750 | 14.292 | -0.842 | -0.842 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 326 | 329 | ARG | 1 | 0.877 | 13.583 | 1.115 | 1.115 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 327 | 330 | ARG | 1 | 0.941 | 16.968 | 0.636 | 0.636 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 328 | 331 | ASN | 0 | -0.081 | 19.772 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 329 | 332 | ASN | 0 | -0.032 | 15.708 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 330 | 333 | ARG | 1 | 0.852 | 15.977 | 0.901 | 0.901 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 331 | 334 | ILE | 0 | 0.037 | 10.750 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 332 | 335 | GLY | 0 | -0.003 | 15.106 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 333 | 336 | PHE | 0 | -0.009 | 12.353 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 334 | 337 | ALA | 0 | 0.005 | 17.806 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 335 | 338 | LEU | 0 | -0.015 | 19.817 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 336 | 339 | ALA | 0 | -0.006 | 19.057 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 337 | 340 | ARG | 0 | -0.017 | 21.219 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 | ||
| 339 | 341 | REM | 0 | -0.064 | 2.020 | -2.215 | 1.037 | 4.085 | -1.947 | -5.390 | -0.001 |