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: Q54MY
Calculation Name: 1D7K-A-Xray547
Preferred Name: Ornithine decarboxylase
Target Type: SINGLE PROTEIN
Ligand Name: (2s)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]hexanoic acid
Ligand 3-letter code: LLP
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1D7K
Chain ID: A
ChEMBL ID: CHEMBL1869
UniProt ID: P11926
Base Structure: X-ray
Registration Date: 2025-10-06
Reference: Sci Data 11, 1164 (2024).
DOI: https://doi.org/10.1038/s41597-024-03999-2
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptAll |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Homology Modeling |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE. |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 421 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -7151741.965458 |
|---|---|
| FMO2-HF: Nuclear repulsion | 6985178.305846 |
| FMO2-HF: Total energy | -166563.659612 |
| FMO2-MP2: Total energy | -167042.042447 |
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:7:GLU)
Summations of interaction energy for
fragment #1(A:7:GLU)
| 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. |
| 12.449 | 19.612 | 1.465 | -2.504 | -6.123 | -0.008 |
Interaction energy analysis for fragmet #1(A:7:GLU)
| 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 | 9 | PHE | 0 | -0.050 | -0.010 | 2.905 | -0.271 | 3.060 | 0.486 | -0.889 | -2.927 | 0.001 |
| 4 | A | 10 | ASP | -1 | -0.790 | -0.895 | 3.003 | 8.767 | 11.286 | 0.911 | -1.252 | -2.178 | -0.008 |
| 5 | A | 11 | CYS | 0 | -0.040 | -0.031 | 2.997 | -4.856 | -4.073 | 0.066 | -0.208 | -0.641 | 0.000 |
| 6 | A | 12 | HIS | 0 | -0.045 | -0.014 | 3.860 | -1.531 | -1.170 | 0.002 | -0.122 | -0.241 | -0.001 |
| 72 | A | 78 | LYS | 1 | 0.973 | 0.984 | 3.549 | 10.844 | 11.013 | 0.000 | -0.033 | -0.136 | 0.000 |
| 7 | A | 13 | PHE | 0 | -0.063 | -0.043 | 6.684 | -0.728 | -0.728 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 14 | LEU | 0 | -0.047 | -0.021 | 9.245 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 15 | ASP | -1 | -0.890 | -0.940 | 12.800 | 0.429 | 0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 16 | GLU | -1 | -0.945 | -0.978 | 15.666 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 17 | GLY | 0 | -0.058 | -0.033 | 18.538 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 18 | PHE | 0 | -0.046 | -0.008 | 17.284 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 19 | THR | 0 | -0.040 | -0.053 | 17.092 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 20 | ALA | 0 | 0.029 | -0.001 | 15.130 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 21 | LYS | 1 | 0.913 | 0.958 | 16.056 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 22 | ASP | -1 | -0.766 | -0.857 | 18.688 | 0.387 | 0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 23 | ILE | 0 | 0.008 | 0.001 | 12.838 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 24 | LEU | 0 | -0.035 | -0.009 | 16.285 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 25 | ASP | -1 | -0.864 | -0.943 | 18.239 | 0.517 | 0.517 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 26 | GLN | 0 | -0.010 | 0.006 | 15.568 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 27 | LYS | 1 | 0.891 | 0.961 | 11.989 | -2.206 | -2.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 28 | ILE | 0 | -0.039 | -0.022 | 17.865 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 29 | ASN | 0 | -0.092 | -0.060 | 21.256 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 30 | GLU | -1 | -0.911 | -0.939 | 17.574 | 1.167 | 1.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 31 | VAL | 0 | -0.028 | -0.002 | 19.379 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 32 | SER | 0 | -0.035 | -0.041 | 22.039 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 33 | SER | 0 | -0.073 | -0.032 | 25.798 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 34 | SER | 0 | -0.032 | -0.024 | 24.287 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 35 | ASP | -1 | -0.929 | -0.969 | 23.770 | 0.914 | 0.914 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 36 | ASP | -1 | -0.858 | -0.917 | 21.189 | 1.247 | 1.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 37 | LYS | 1 | 0.812 | 0.928 | 21.121 | -0.657 | -0.657 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 38 | ASP | -1 | -0.922 | -0.977 | 19.265 | 1.104 | 1.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 39 | ALA | 0 | -0.044 | -0.018 | 20.050 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 40 | PHE | 0 | -0.063 | -0.035 | 15.332 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 41 | TYR | 0 | 0.017 | -0.015 | 14.448 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 42 | VAL | 0 | 0.006 | 0.007 | 13.095 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 43 | ALA | 0 | -0.011 | -0.008 | 11.421 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 44 | ASP | -1 | -0.839 | -0.923 | 11.411 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 45 | LEU | 0 | 0.006 | -0.019 | 7.151 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 46 | GLY | 0 | 0.013 | -0.010 | 11.661 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 47 | ASP | -1 | -0.884 | -0.927 | 14.355 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 48 | ILE | 0 | 0.012 | 0.008 | 12.443 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 49 | LEU | 0 | 0.019 | 0.003 | 12.867 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 50 | LYS | 1 | 0.932 | 0.973 | 16.453 | 0.432 | 0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 51 | LYS | 1 | 0.818 | 0.922 | 19.294 | 0.330 | 0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 52 | HIS | 0 | 0.081 | 0.075 | 18.320 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 53 | LEU | 0 | 0.004 | -0.007 | 20.409 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 54 | ARG | 1 | 0.687 | 0.802 | 22.683 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 55 | TRP | 0 | 0.029 | -0.006 | 23.507 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 56 | LEU | 0 | -0.011 | -0.011 | 22.207 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 57 | LYS | 1 | 0.900 | 0.959 | 25.907 | 0.510 | 0.510 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 58 | ALA | 0 | 0.004 | 0.018 | 28.372 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 59 | LEU | 0 | 0.000 | 0.003 | 28.747 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 60 | PRO | 0 | 0.000 | 0.009 | 29.470 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 61 | ARG | 1 | 0.794 | 0.881 | 30.522 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 62 | VAL | 0 | -0.007 | 0.007 | 28.732 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 63 | THR | 0 | -0.009 | -0.001 | 24.245 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 64 | PRO | 0 | -0.001 | 0.008 | 21.882 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 65 | PHE | 0 | -0.010 | -0.022 | 21.898 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 66 | TYR | 0 | -0.022 | -0.019 | 16.474 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 67 | ALA | 0 | -0.005 | 0.004 | 20.320 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 68 | VAL | 0 | 0.000 | -0.007 | 16.643 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 69 | LYS | 1 | 0.951 | 0.972 | 18.333 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 70 | CYS | 0 | -0.107 | -0.011 | 20.091 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 71 | ASN | 0 | 0.036 | 0.005 | 14.729 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 72 | ASP | -1 | -0.861 | -0.910 | 15.176 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 73 | SER | 0 | 0.011 | -0.003 | 10.605 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 74 | LYS | 1 | 0.966 | 0.974 | 7.719 | 1.464 | 1.464 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 75 | ALA | 0 | 0.026 | 0.026 | 6.222 | -0.729 | -0.729 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 76 | ILE | 0 | 0.013 | 0.024 | 7.346 | -0.407 | -0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 77 | VAL | 0 | 0.028 | 0.013 | 11.038 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 79 | THR | 0 | 0.008 | -0.007 | 8.711 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 80 | LEU | 0 | -0.015 | 0.001 | 10.238 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 81 | ALA | 0 | -0.006 | 0.003 | 11.370 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 82 | ALA | 0 | -0.002 | 0.006 | 10.190 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 83 | THR | 0 | -0.010 | -0.031 | 12.316 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 84 | GLY | 0 | 0.021 | 0.015 | 15.031 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 85 | THR | 0 | -0.057 | -0.017 | 17.030 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 86 | GLY | 0 | 0.036 | 0.034 | 18.490 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 87 | PHE | 0 | -0.038 | -0.042 | 14.573 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 88 | ASP | -1 | -0.851 | -0.931 | 20.299 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 89 | CYS | 0 | -0.055 | -0.013 | 20.392 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 90 | ALA | 0 | 0.050 | 0.013 | 22.637 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 91 | SER | 0 | -0.067 | -0.059 | 22.697 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 92 | LYS | 1 | 0.941 | 0.965 | 22.700 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 93 | THR | 0 | 0.001 | -0.006 | 19.240 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 94 | GLU | -1 | -0.727 | -0.852 | 18.009 | -0.521 | -0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 95 | ILE | 0 | 0.024 | 0.012 | 17.810 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 96 | GLN | 0 | -0.027 | -0.028 | 17.735 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 97 | LEU | 0 | -0.012 | 0.014 | 11.828 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 98 | VAL | 0 | 0.052 | 0.029 | 13.265 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 99 | GLN | 0 | 0.006 | -0.006 | 14.470 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 100 | SER | 0 | -0.133 | -0.073 | 12.233 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 101 | LEU | 0 | -0.055 | -0.034 | 8.401 | -0.589 | -0.589 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 102 | GLY | 0 | -0.005 | 0.004 | 11.073 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 103 | VAL | 0 | -0.030 | -0.002 | 13.755 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 104 | PRO | 0 | 0.013 | 0.020 | 16.026 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 105 | PRO | 0 | 0.030 | -0.013 | 19.686 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 106 | GLU | -1 | -0.898 | -0.944 | 22.447 | -0.947 | -0.947 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 107 | ARG | 1 | 0.795 | 0.902 | 15.805 | 1.609 | 1.609 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 108 | ILE | 0 | -0.042 | -0.023 | 19.238 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 109 | ILE | 0 | 0.012 | 0.017 | 22.457 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 110 | TYR | 0 | -0.027 | -0.030 | 24.765 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 111 | ALA | 0 | 0.029 | 0.015 | 26.478 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 112 | ASN | 0 | -0.029 | -0.007 | 28.273 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 113 | PRO | 0 | 0.012 | 0.009 | 29.828 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 114 | CYS | 0 | -0.048 | -0.015 | 33.178 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 115 | LYS | 1 | 0.811 | 0.913 | 30.041 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 116 | GLN | 0 | 0.033 | 0.012 | 30.916 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 117 | VAL | 0 | 0.044 | 0.005 | 31.746 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 118 | SER | 0 | -0.018 | -0.013 | 30.712 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 119 | GLN | 0 | 0.030 | 0.013 | 26.685 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 120 | ILE | 0 | 0.035 | 0.033 | 28.268 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 121 | LYS | 1 | 0.974 | 0.980 | 30.439 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 122 | TYR | 0 | 0.009 | 0.012 | 21.251 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 123 | ALA | 0 | 0.044 | 0.021 | 25.961 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 124 | ALA | 0 | 0.019 | 0.013 | 27.028 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 125 | ASN | 0 | -0.057 | -0.041 | 28.066 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 126 | ASN | 0 | -0.076 | -0.039 | 22.796 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 127 | GLY | 0 | 0.059 | 0.039 | 24.021 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 128 | VAL | 0 | 0.023 | 0.011 | 23.438 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 129 | GLN | 0 | 0.005 | -0.002 | 26.164 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 130 | MET | 0 | 0.018 | 0.035 | 28.130 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 131 | MET | 0 | -0.018 | -0.005 | 28.436 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 132 | THR | 0 | 0.025 | 0.031 | 30.823 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 133 | PHE | 0 | -0.057 | -0.051 | 32.775 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 134 | ASP | -1 | -0.776 | -0.885 | 36.089 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 135 | SER | 0 | 0.031 | 0.010 | 39.158 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 136 | GLU | -1 | -0.835 | -0.939 | 41.168 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 137 | VAL | 0 | 0.016 | 0.002 | 40.754 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 138 | GLU | -1 | -0.742 | -0.845 | 34.725 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 139 | LEU | 0 | 0.028 | 0.029 | 38.626 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 140 | MET | 0 | -0.010 | -0.001 | 40.903 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 141 | LYS | 1 | 0.714 | 0.836 | 35.677 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 142 | VAL | 0 | 0.024 | 0.009 | 35.357 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 143 | ALA | 0 | 0.036 | 0.016 | 37.525 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 144 | ARG | 1 | 0.900 | 0.959 | 39.857 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 145 | ALA | 0 | -0.079 | -0.045 | 34.807 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 146 | HIS | 0 | -0.015 | -0.024 | 29.904 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 147 | PRO | 0 | 0.045 | 0.034 | 34.947 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 148 | LYS | 1 | 0.881 | 0.932 | 35.285 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 149 | ALA | 0 | -0.003 | 0.015 | 33.082 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 150 | LYS | 1 | 0.832 | 0.910 | 32.685 | 0.404 | 0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 151 | LEU | 0 | -0.013 | -0.013 | 33.117 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 152 | VAL | 0 | 0.045 | 0.021 | 32.015 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 153 | LEU | 0 | -0.012 | -0.003 | 35.011 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 154 | ARG | 1 | 0.974 | 0.998 | 31.406 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 155 | ILE | 0 | 0.010 | 0.003 | 36.873 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 156 | ALA | 0 | -0.089 | -0.050 | 38.397 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 157 | THR | 0 | -0.039 | -0.026 | 36.848 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 158 | ASP | -1 | -0.924 | -0.972 | 39.970 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 159 | ASP | -1 | -0.886 | -0.934 | 38.107 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 160 | SER | 0 | -0.035 | -0.033 | 40.827 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 161 | LYS | 1 | 0.961 | 0.986 | 40.398 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 162 | ALA | 0 | 0.061 | 0.059 | 38.682 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 163 | VAL | 0 | 0.008 | -0.012 | 40.740 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 164 | CYS | 0 | -0.017 | -0.012 | 42.972 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 165 | ARG | 1 | 0.934 | 0.954 | 43.586 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 166 | LEU | 0 | 0.009 | -0.009 | 45.621 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 167 | SER | 0 | 0.010 | 0.015 | 43.360 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 168 | VAL | 0 | 0.032 | 0.024 | 38.576 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 169 | LYS | 1 | 0.903 | 0.955 | 32.741 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 170 | PHE | 0 | 0.008 | -0.016 | 32.193 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 171 | GLY | 0 | -0.010 | 0.013 | 37.417 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 172 | ALA | 0 | 0.016 | 0.009 | 39.122 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 173 | THR | 0 | 0.031 | 0.013 | 42.237 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 174 | LEU | 0 | 0.053 | 0.028 | 44.906 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 175 | ARG | 1 | 0.974 | 0.977 | 46.862 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 176 | THR | 0 | 0.005 | 0.000 | 45.259 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 177 | SER | 0 | 0.007 | -0.019 | 43.749 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 178 | ARG | 1 | 0.803 | 0.884 | 45.185 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 179 | LEU | 0 | 0.023 | 0.019 | 48.242 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 180 | LEU | 0 | -0.060 | -0.027 | 41.750 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 181 | LEU | 0 | 0.018 | 0.014 | 42.528 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 182 | GLU | -1 | -0.834 | -0.918 | 45.386 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 183 | ARG | 1 | 0.870 | 0.920 | 46.270 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 184 | ALA | 0 | -0.005 | -0.012 | 42.480 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 185 | LYS | 1 | 0.888 | 0.961 | 44.341 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 186 | GLU | -1 | -0.880 | -0.914 | 46.651 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 187 | LEU | 0 | -0.085 | -0.049 | 44.089 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 188 | ASN | 0 | -0.083 | -0.033 | 44.534 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 189 | ILE | 0 | -0.039 | -0.016 | 38.990 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 190 | ASP | -1 | -0.854 | -0.924 | 38.442 | -0.327 | -0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 191 | VAL | 0 | -0.017 | -0.005 | 37.968 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 192 | VAL | 0 | 0.022 | 0.010 | 34.325 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 193 | GLY | 0 | 0.038 | 0.011 | 36.235 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 194 | VAL | 0 | -0.045 | -0.006 | 36.657 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 195 | SER | 0 | 0.042 | 0.013 | 32.917 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 196 | PHE | 0 | 0.002 | 0.005 | 34.326 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 197 | HIS | 0 | 0.043 | 0.024 | 29.330 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 198 | VAL | 0 | -0.003 | 0.022 | 33.377 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 199 | GLY | 0 | 0.001 | -0.004 | 30.979 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 200 | SER | 0 | 0.004 | -0.025 | 29.461 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 201 | GLY | 0 | -0.037 | -0.001 | 31.578 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 202 | CYS | 0 | -0.014 | 0.013 | 34.943 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 203 | THR | 0 | -0.024 | -0.009 | 36.467 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 204 | ASP | -1 | -0.865 | -0.934 | 39.254 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 205 | PRO | 0 | 0.033 | 0.020 | 37.577 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 206 | GLU | -1 | -0.862 | -0.944 | 39.037 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 207 | THR | 0 | -0.060 | -0.034 | 38.953 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 208 | PHE | 0 | -0.018 | -0.030 | 32.990 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 209 | VAL | 0 | -0.002 | 0.014 | 38.490 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 210 | GLN | 0 | -0.043 | -0.027 | 41.613 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 211 | ALA | 0 | 0.021 | 0.009 | 38.852 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 212 | ILE | 0 | -0.011 | -0.010 | 37.214 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 213 | SER | 0 | 0.010 | 0.004 | 40.593 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 214 | ASP | -1 | -0.882 | -0.937 | 42.968 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 215 | ALA | 0 | -0.002 | -0.019 | 39.474 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 216 | ARG | 1 | 0.815 | 0.895 | 41.462 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 217 | CYS | 0 | 0.006 | 0.006 | 43.926 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 218 | VAL | 0 | -0.040 | -0.025 | 41.848 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 219 | PHE | 0 | 0.037 | -0.006 | 37.876 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 220 | ASP | -1 | -0.873 | -0.904 | 43.524 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 221 | MET | 0 | -0.052 | -0.028 | 46.130 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 222 | GLY | 0 | 0.018 | -0.002 | 44.639 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 223 | ALA | 0 | 0.006 | 0.011 | 45.640 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 224 | GLU | -1 | -0.841 | -0.893 | 47.618 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 225 | VAL | 0 | -0.043 | -0.011 | 47.268 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 226 | GLY | 0 | 0.026 | 0.013 | 48.251 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 227 | PHE | 0 | -0.098 | -0.063 | 42.584 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 228 | SER | 0 | -0.012 | -0.009 | 42.550 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 229 | MET | 0 | -0.068 | -0.010 | 39.569 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 230 | TYR | 0 | 0.034 | 0.015 | 32.704 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 231 | LEU | 0 | -0.025 | -0.009 | 30.613 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 232 | LEU | 0 | 0.008 | 0.010 | 34.447 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 233 | ASP | -1 | -0.856 | -0.944 | 29.692 | -0.455 | -0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 234 | ILE | 0 | 0.000 | -0.013 | 31.272 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 235 | GLY | 0 | 0.041 | 0.027 | 29.706 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 236 | GLY | 0 | 0.022 | 0.000 | 27.998 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 237 | GLY | 0 | -0.049 | -0.041 | 27.973 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 238 | PHE | 0 | 0.006 | 0.006 | 26.986 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 239 | PRO | 0 | 0.017 | 0.015 | 26.793 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 240 | GLY | 0 | 0.043 | 0.007 | 23.665 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 241 | SER | 0 | -0.036 | -0.013 | 23.329 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 242 | GLU | -1 | -0.768 | -0.885 | 25.881 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 243 | ASP | -1 | -0.862 | -0.882 | 28.807 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 244 | VAL | 0 | -0.007 | -0.006 | 29.933 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 245 | LYS | 1 | 0.953 | 0.968 | 32.671 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 246 | LEU | 0 | 0.012 | 0.026 | 35.389 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 247 | LYS | 1 | 0.905 | 0.943 | 32.125 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 248 | PHE | 0 | 0.011 | -0.002 | 27.330 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 249 | GLU | -1 | -0.719 | -0.843 | 29.281 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 250 | GLU | -1 | -0.956 | -0.967 | 32.817 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 251 | ILE | 0 | -0.012 | -0.007 | 32.341 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 252 | THR | 0 | 0.031 | -0.006 | 30.533 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 253 | GLY | 0 | -0.054 | -0.010 | 33.912 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 254 | VAL | 0 | 0.014 | 0.006 | 37.183 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 255 | ILE | 0 | 0.000 | 0.003 | 33.640 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 256 | ASN | 0 | -0.015 | -0.016 | 33.628 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 257 | PRO | 0 | 0.046 | 0.025 | 37.104 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 258 | ALA | 0 | 0.007 | 0.013 | 39.815 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 259 | LEU | 0 | -0.009 | -0.019 | 34.534 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 260 | ASP | -1 | -0.869 | -0.930 | 39.015 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 261 | LYS | 1 | 0.858 | 0.947 | 41.180 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 262 | TYR | 0 | -0.013 | -0.014 | 42.380 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 263 | PHE | 0 | -0.016 | 0.001 | 39.272 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 264 | PRO | 0 | 0.103 | 0.076 | 39.922 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 265 | SER | 0 | 0.018 | 0.003 | 38.416 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 266 | ASP | -1 | -0.950 | -0.970 | 39.871 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 267 | SER | 0 | -0.061 | -0.046 | 41.470 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 268 | GLY | 0 | -0.010 | -0.003 | 39.182 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 269 | VAL | 0 | -0.068 | -0.017 | 36.314 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 270 | ARG | 1 | 0.941 | 0.975 | 26.987 | 0.605 | 0.605 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 271 | ILE | 0 | 0.020 | 0.003 | 32.414 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 272 | ILE | 0 | -0.053 | -0.021 | 27.461 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 273 | ALA | 0 | 0.043 | 0.026 | 27.363 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 274 | GLU | -1 | -0.896 | -0.941 | 25.319 | -0.432 | -0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 275 | PRO | 0 | -0.044 | -0.022 | 22.800 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 276 | GLY | 0 | 0.028 | 0.006 | 21.554 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 277 | ARG | 1 | 0.803 | 0.820 | 21.228 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 278 | TYR | 0 | -0.054 | -0.023 | 22.111 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 279 | TYR | 0 | 0.008 | -0.024 | 17.755 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 280 | VAL | 0 | 0.012 | -0.003 | 15.960 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 281 | ALA | 0 | -0.048 | -0.009 | 18.206 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 282 | SER | 0 | 0.038 | -0.011 | 20.505 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 283 | ALA | 0 | -0.040 | 0.006 | 15.462 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 284 | PHE | 0 | -0.015 | 0.001 | 12.953 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 285 | THR | 0 | -0.011 | -0.005 | 17.157 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 286 | LEU | 0 | -0.039 | -0.008 | 17.874 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 287 | ALA | 0 | 0.010 | 0.002 | 19.550 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 288 | VAL | 0 | 0.016 | -0.003 | 21.039 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 289 | ASN | 0 | 0.015 | -0.010 | 23.839 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 290 | ILE | 0 | -0.019 | -0.005 | 26.076 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 291 | ILE | 0 | 0.026 | 0.009 | 27.533 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 292 | ALA | 0 | -0.034 | -0.023 | 30.356 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 293 | LYS | 1 | 0.798 | 0.886 | 34.142 | -0.332 | -0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 294 | LYS | 1 | 0.853 | 0.934 | 37.080 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 295 | ILE | 0 | 0.036 | 0.016 | 40.659 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 296 | VAL | 0 | -0.095 | -0.042 | 43.599 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 297 | LEU | 0 | -0.008 | 0.005 | 46.602 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 298 | LYS | 1 | 0.837 | 0.895 | 49.488 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 299 | GLU | -1 | -0.792 | -0.885 | 47.733 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 300 | GLN | 0 | -0.027 | -0.020 | 51.881 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 301 | THR | 0 | -0.137 | -0.086 | 49.463 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 302 | GLY | 0 | -0.031 | -0.036 | 52.847 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 303 | SER | 0 | -0.105 | -0.049 | 55.604 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 304 | ASP | -1 | -0.768 | -0.834 | 52.652 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 305 | ASP | -1 | -0.913 | -0.967 | 54.306 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 306 | GLU | -1 | -0.836 | -0.915 | 49.786 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 307 | ASP | -1 | -0.825 | -0.883 | 51.686 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 308 | GLU | -1 | -0.994 | -0.967 | 54.503 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 309 | SER | 0 | -0.055 | -0.053 | 50.788 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 310 | SER | 0 | -0.059 | -0.054 | 50.713 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 311 | GLU | -1 | -0.944 | -0.985 | 45.881 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 312 | GLN | 0 | 0.009 | 0.012 | 45.512 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 313 | THR | 0 | -0.060 | -0.036 | 43.755 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 314 | PHE | 0 | 0.027 | 0.012 | 39.240 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 315 | MET | 0 | -0.077 | -0.035 | 38.425 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 316 | TYR | 0 | 0.037 | 0.020 | 33.493 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 317 | TYR | 0 | 0.021 | 0.009 | 32.602 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 318 | VAL | 0 | 0.019 | 0.004 | 27.400 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 319 | ASN | 0 | 0.016 | 0.003 | 23.562 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 320 | ASP | -1 | -0.753 | -0.852 | 22.079 | 0.676 | 0.676 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 321 | GLY | 0 | 0.052 | 0.008 | 25.126 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 322 | VAL | 0 | -0.056 | -0.019 | 26.613 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 323 | TYR | 0 | -0.050 | -0.047 | 27.622 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 324 | GLY | 0 | 0.026 | 0.035 | 23.519 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 325 | SER | 0 | -0.014 | -0.052 | 20.771 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 326 | PHE | 0 | 0.003 | -0.006 | 22.593 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 327 | ASN | 0 | 0.019 | 0.010 | 23.229 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 328 | CYS | 0 | -0.019 | 0.004 | 24.900 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 329 | ILE | 0 | 0.003 | -0.003 | 26.939 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 330 | LEU | 0 | -0.050 | -0.010 | 30.009 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 331 | TYR | 0 | -0.074 | -0.046 | 27.816 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 332 | ASP | -1 | -0.828 | -0.877 | 26.776 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 333 | HIS | 0 | -0.045 | -0.013 | 29.418 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 334 | ALA | 0 | 0.013 | 0.011 | 28.037 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 335 | HIS | 0 | 0.005 | -0.003 | 30.011 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 336 | VAL | 0 | -0.005 | -0.001 | 27.085 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 337 | LYS | 1 | 0.847 | 0.897 | 28.774 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 338 | PRO | 0 | -0.003 | 0.012 | 28.804 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 339 | LEU | 0 | 0.005 | 0.002 | 26.176 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 340 | LEU | 0 | 0.016 | 0.004 | 28.181 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 341 | GLN | 0 | 0.008 | -0.010 | 24.179 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 342 | LYS | 1 | 0.871 | 0.936 | 27.321 | -0.520 | -0.520 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 343 | ARG | 1 | 0.897 | 0.944 | 25.559 | -0.469 | -0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 344 | PRO | 0 | 0.039 | 0.021 | 31.024 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 345 | LYS | 1 | 0.867 | 0.951 | 34.537 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 346 | PRO | 0 | -0.047 | -0.043 | 38.047 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 347 | ASP | -1 | -0.918 | -0.955 | 40.742 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 348 | GLU | -1 | -0.891 | -0.949 | 37.095 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 349 | ARG | 1 | 0.844 | 0.923 | 41.335 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 350 | TYR | 0 | -0.024 | -0.016 | 36.950 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 351 | TYR | 0 | 0.037 | 0.023 | 41.032 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 352 | SER | 0 | 0.032 | 0.033 | 40.855 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 353 | SER | 0 | 0.004 | -0.010 | 37.434 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 354 | SER | 0 | 0.005 | 0.017 | 37.421 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 355 | ILE | 0 | -0.012 | -0.014 | 30.901 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 356 | TRP | 0 | -0.022 | -0.017 | 33.357 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 357 | GLY | 0 | 0.055 | 0.026 | 29.708 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 358 | PRO | 0 | -0.059 | -0.019 | 26.794 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 359 | THR | 0 | -0.101 | -0.070 | 29.319 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 360 | CYS | 0 | -0.044 | -0.031 | 31.610 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 361 | ASP | -1 | -0.836 | -0.904 | 34.645 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 362 | GLY | 0 | -0.004 | 0.001 | 36.352 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 363 | LEU | 0 | -0.024 | -0.026 | 36.451 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 364 | ASP | -1 | -0.766 | -0.845 | 30.877 | 0.376 | 0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 365 | ARG | 1 | 0.861 | 0.925 | 33.589 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 366 | ILE | 0 | -0.040 | -0.012 | 28.591 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 367 | VAL | 0 | -0.022 | -0.020 | 32.046 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 368 | GLU | -1 | -0.904 | -0.937 | 34.641 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 369 | ARG | 1 | 0.860 | 0.892 | 38.370 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 370 | CYS | 0 | -0.058 | -0.014 | 34.888 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 371 | ASP | -1 | -0.789 | -0.874 | 38.398 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 372 | LEU | 0 | -0.019 | -0.015 | 34.129 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 373 | PRO | 0 | 0.041 | 0.032 | 35.825 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 374 | GLU | -1 | -0.836 | -0.903 | 37.334 | 0.298 | 0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 375 | MET | 0 | -0.049 | -0.002 | 32.679 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 376 | HIS | 0 | 0.000 | -0.018 | 34.007 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 377 | VAL | 0 | 0.013 | 0.003 | 31.835 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 378 | GLY | 0 | 0.008 | 0.017 | 28.794 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 379 | ASP | -1 | -0.804 | -0.883 | 28.332 | 0.506 | 0.506 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 380 | TRP | 0 | -0.022 | -0.008 | 21.131 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 381 | MET | 0 | -0.021 | -0.011 | 25.947 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 382 | LEU | 0 | -0.008 | -0.003 | 21.860 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 383 | PHE | 0 | 0.060 | 0.016 | 23.367 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 384 | GLU | -1 | -0.890 | -0.947 | 22.295 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 385 | ASN | 0 | -0.030 | -0.035 | 22.181 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 386 | MET | 0 | 0.002 | 0.025 | 20.690 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 387 | GLY | 0 | -0.012 | 0.015 | 18.000 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 388 | ALA | 0 | -0.019 | -0.029 | 18.268 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 389 | TYR | 0 | -0.016 | -0.024 | 20.933 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 390 | THR | 0 | 0.036 | 0.028 | 19.790 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 391 | VAL | 0 | 0.026 | -0.006 | 15.268 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 392 | ALA | 0 | -0.008 | 0.002 | 18.209 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 393 | ALA | 0 | -0.044 | -0.013 | 19.040 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 394 | ALA | 0 | -0.016 | 0.027 | 20.049 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 395 | SER | 0 | -0.074 | -0.050 | 21.409 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 396 | THR | 0 | 0.022 | 0.002 | 21.012 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 397 | PHE | 0 | 0.014 | 0.009 | 24.080 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 398 | ASN | 0 | -0.031 | -0.025 | 27.600 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 399 | GLY | 0 | 0.025 | 0.025 | 26.082 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 400 | PHE | 0 | 0.007 | 0.016 | 24.558 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 401 | GLN | 0 | -0.015 | -0.025 | 19.083 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 402 | ARG | 1 | 0.895 | 0.943 | 17.260 | -0.712 | -0.712 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 403 | PRO | 0 | 0.038 | 0.032 | 17.313 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 404 | THR | 0 | -0.005 | 0.011 | 11.840 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 405 | ILE | 0 | -0.015 | -0.016 | 10.606 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 406 | TYR | 0 | 0.065 | 0.040 | 9.262 | 0.624 | 0.624 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 407 | TYR | 0 | -0.017 | -0.023 | 6.617 | -0.888 | -0.888 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 408 | VAL | 0 | 0.030 | 0.017 | 7.761 | 0.386 | 0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 409 | MET | 0 | -0.008 | 0.008 | 9.267 | -0.569 | -0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 410 | SER | 0 | 0.079 | 0.048 | 10.867 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 411 | GLY | 0 | 0.087 | 0.040 | 12.973 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 412 | PRO | 0 | 0.000 | -0.021 | 13.967 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 413 | ALA | 0 | 0.005 | 0.016 | 13.903 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 414 | TRP | 0 | 0.057 | 0.025 | 8.074 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 415 | GLN | 0 | 0.011 | -0.009 | 11.988 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 416 | LEU | 0 | -0.023 | -0.001 | 15.056 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 417 | MET | 0 | -0.019 | -0.012 | 9.140 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 418 | GLN | 0 | -0.048 | -0.031 | 10.527 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 419 | GLN | 0 | -0.067 | -0.033 | 14.338 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 420 | PHE | 0 | -0.014 | -0.009 | 16.055 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 421 | GLN | 0 | -0.037 | -0.005 | 10.900 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 422 | ASN | 0 | -0.012 | 0.001 | 14.899 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 423 | PRO | 0 | -0.090 | -0.030 | 16.281 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 424 | ASP | -1 | -0.904 | -0.981 | 18.113 | -1.285 | -1.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 425 | PHE | 0 | -0.015 | -0.016 | 21.453 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 426 | PRO | 0 | -0.090 | -0.046 | 23.950 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 427 | PRO | -1 | -0.900 | -0.917 | 27.025 | -0.618 | -0.618 | 0.000 | 0.000 | 0.000 | 0.000 |