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: KQ933
Calculation Name: 7BVQ-A-Xray547
Preferred Name:
Target Type:
Ligand Name: cholesterol | (2s)-1-(9h-carbazol-4-yloxy)-3-(isopropylamino)propan-2-ol | citric acid | (2s)-2,3-dihydroxypropyl (7z)-tetradec-7-enoate | alpha-d-glucopyranose | tetraethylene glycol
Ligand 3-letter code: CLR | CAU | CIT | 1WV | GLC | PG4
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 7BVQ
Chain ID: A
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 | 453 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -7825850.130613 |
|---|---|
| FMO2-HF: Nuclear repulsion | 7645003.396723 |
| FMO2-HF: Total energy | -180846.73389 |
| FMO2-MP2: Total energy | -181370.313727 |
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:884:ASP)
Summations of interaction energy for
fragment #1(A:884:ASP)
| 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. |
| -157.435 | -158.823 | 36.901 | -19.883 | -15.631 | -0.05 |
Interaction energy analysis for fragmet #1(A:884:ASP)
| 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 | 886 | LYS | 1 | 0.909 | 0.943 | 1.701 | -70.595 | -71.626 | 17.298 | -8.557 | -7.711 | 0.084 |
| 4 | A | 887 | ASP | -1 | -0.787 | -0.875 | 1.867 | -82.009 | -82.612 | 19.604 | -11.241 | -7.760 | -0.134 |
| 5 | A | 888 | ASP | -1 | -0.877 | -0.944 | 4.383 | -6.152 | -5.906 | -0.001 | -0.085 | -0.160 | 0.000 |
| 6 | A | 889 | ASP | -1 | -0.941 | -0.969 | 7.662 | 3.298 | 3.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 890 | ASP | -1 | -0.962 | -0.966 | 6.832 | 0.652 | 0.652 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 891 | ALA | 0 | 0.058 | 0.025 | 8.615 | 0.505 | 0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 892 | ASN | 0 | -0.085 | -0.045 | 10.448 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 893 | ILE | 0 | -0.049 | -0.027 | 12.223 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 894 | PHE | 0 | 0.054 | 0.024 | 12.968 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 895 | GLU | -1 | -0.794 | -0.900 | 14.290 | -2.368 | -2.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 896 | MET | 0 | -0.082 | 0.000 | 16.460 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 897 | LEU | 0 | 0.011 | 0.002 | 18.059 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 898 | ARG | 1 | 0.852 | 0.917 | 17.847 | 2.041 | 2.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 899 | ILE | 0 | -0.060 | -0.029 | 20.326 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 900 | ASP | -1 | -0.776 | -0.858 | 22.633 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 901 | GLU | -1 | -0.871 | -0.915 | 23.018 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 902 | GLY | 0 | -0.033 | 0.007 | 23.516 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 903 | LEU | 0 | -0.007 | -0.012 | 18.461 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 904 | ARG | 1 | 0.874 | 0.946 | 22.103 | 0.802 | 0.802 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 905 | LEU | 0 | 0.039 | 0.021 | 19.045 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 906 | LYS | 1 | 0.917 | 0.960 | 22.521 | 1.163 | 1.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 907 | ILE | 0 | -0.002 | 0.017 | 25.553 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 908 | TYR | 0 | -0.067 | -0.027 | 24.995 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 909 | LYS | 1 | 0.918 | 0.970 | 29.296 | 0.390 | 0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 910 | ASP | -1 | -0.778 | -0.892 | 29.418 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 911 | THR | 0 | -0.011 | -0.032 | 31.275 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 912 | GLU | -1 | -0.958 | -0.970 | 33.564 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 913 | GLY | 0 | -0.025 | -0.001 | 34.074 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 914 | TYR | 0 | -0.052 | -0.031 | 30.533 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 915 | TYR | 0 | -0.060 | -0.047 | 28.754 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 916 | THR | 0 | 0.018 | 0.011 | 25.077 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 917 | ILE | 0 | -0.033 | -0.020 | 20.978 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 918 | GLY | 0 | 0.054 | 0.022 | 19.613 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 919 | ILE | 0 | -0.008 | -0.005 | 17.405 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 920 | GLY | 0 | 0.015 | 0.010 | 20.680 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 921 | HIS | 0 | -0.027 | -0.024 | 19.152 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 922 | LEU | 0 | -0.020 | -0.013 | 21.821 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 923 | LEU | 0 | -0.018 | 0.003 | 22.196 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 924 | THR | 0 | 0.007 | -0.010 | 24.954 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 925 | LYS | 1 | 0.962 | 0.986 | 28.297 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 926 | SER | 0 | 0.006 | 0.015 | 31.456 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 927 | PRO | 0 | 0.080 | 0.031 | 33.267 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 928 | SER | 0 | -0.018 | -0.001 | 34.321 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 929 | LEU | 0 | 0.071 | 0.032 | 30.489 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 930 | ASN | 0 | 0.018 | -0.006 | 30.620 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 931 | ALA | 0 | 0.010 | 0.009 | 30.346 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 932 | ALA | 0 | 0.020 | 0.006 | 27.821 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 933 | LYS | 1 | 0.865 | 0.925 | 26.151 | 0.754 | 0.754 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 934 | SER | 0 | 0.019 | 0.020 | 25.531 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 935 | GLU | -1 | -0.856 | -0.918 | 24.110 | -0.370 | -0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 936 | LEU | 0 | -0.009 | 0.007 | 20.461 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 937 | ASP | -1 | -0.791 | -0.890 | 20.689 | -1.261 | -1.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 938 | LYS | 1 | 0.832 | 0.911 | 20.831 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 939 | ALA | 0 | -0.004 | 0.011 | 18.239 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 940 | ILE | 0 | -0.059 | -0.027 | 16.083 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 941 | GLY | 0 | 0.015 | 0.015 | 16.057 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 942 | ARG | 1 | 0.744 | 0.839 | 18.239 | 2.107 | 2.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 943 | ASN | 0 | 0.003 | 0.010 | 20.798 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 944 | THR | 0 | 0.012 | -0.032 | 20.892 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 945 | ASN | 0 | 0.011 | 0.013 | 23.598 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 946 | GLY | 0 | -0.003 | -0.008 | 25.545 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 947 | VAL | 0 | -0.063 | -0.044 | 23.527 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 948 | ILE | 0 | 0.016 | 0.012 | 18.220 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 949 | THR | 0 | 0.019 | -0.008 | 15.985 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 950 | LYS | 1 | 0.900 | 0.934 | 14.136 | 3.815 | 3.815 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 951 | ASP | -1 | -0.812 | -0.908 | 10.827 | -5.016 | -5.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 952 | GLU | -1 | -0.756 | -0.832 | 12.048 | -2.757 | -2.757 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 953 | ALA | 0 | -0.015 | -0.017 | 14.507 | 0.379 | 0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 954 | GLU | -1 | -0.909 | -0.954 | 8.835 | -5.592 | -5.592 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 955 | LYS | 1 | 0.886 | 0.939 | 11.161 | 2.638 | 2.638 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 956 | LEU | 0 | -0.071 | -0.036 | 12.134 | 0.553 | 0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 957 | PHE | 0 | 0.052 | 0.028 | 13.517 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 958 | ASN | 0 | 0.067 | 0.026 | 8.526 | 0.705 | 0.705 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 959 | GLN | 0 | -0.003 | 0.001 | 12.301 | 0.516 | 0.516 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 960 | ASP | -1 | -0.851 | -0.909 | 14.497 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 961 | VAL | 0 | -0.015 | -0.002 | 13.019 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 962 | ASP | -1 | -0.839 | -0.920 | 11.969 | 2.538 | 2.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 963 | ALA | 0 | -0.105 | -0.038 | 14.717 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 964 | ALA | 0 | 0.071 | 0.037 | 18.121 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 965 | VAL | 0 | -0.013 | -0.007 | 13.949 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 966 | ARG | 1 | 0.865 | 0.911 | 16.832 | -1.176 | -1.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 967 | GLY | 0 | 0.010 | 0.020 | 18.947 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 968 | ILE | 0 | -0.014 | -0.031 | 19.035 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 969 | LEU | 0 | -0.037 | -0.030 | 16.206 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 970 | ARG | 1 | 0.930 | 0.969 | 20.824 | -1.273 | -1.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 971 | ASN | 0 | 0.008 | 0.014 | 24.088 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 972 | ALA | 0 | 0.042 | 0.015 | 25.660 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 973 | LYS | 1 | 0.860 | 0.920 | 27.837 | -0.565 | -0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 974 | LEU | 0 | -0.031 | -0.007 | 23.596 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 975 | LYS | 1 | 0.893 | 0.964 | 20.758 | -1.896 | -1.896 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 976 | PRO | 0 | 0.003 | 0.012 | 21.922 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 977 | VAL | 0 | -0.003 | -0.002 | 23.692 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 978 | TYR | 0 | 0.057 | 0.023 | 14.162 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 979 | ASP | -1 | -0.852 | -0.932 | 18.642 | 2.292 | 2.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 980 | SER | 0 | -0.083 | -0.053 | 18.927 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 981 | LEU | 0 | -0.061 | -0.023 | 19.400 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 982 | ASP | -1 | -0.781 | -0.874 | 16.280 | 1.607 | 1.607 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 983 | ALA | 0 | 0.082 | 0.021 | 12.296 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 984 | VAL | 0 | 0.030 | 0.035 | 14.188 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 985 | ARG | 1 | 0.814 | 0.884 | 16.978 | -1.023 | -1.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 986 | ARG | 1 | 0.840 | 0.927 | 14.113 | -3.018 | -3.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 987 | ALA | 0 | 0.045 | 0.034 | 15.487 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 988 | ALA | 0 | 0.004 | 0.001 | 17.233 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 989 | LEU | 0 | -0.036 | -0.031 | 20.323 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 990 | ILE | 0 | 0.028 | 0.006 | 15.525 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 991 | ASN | 0 | 0.000 | -0.012 | 19.757 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 992 | MET | 0 | -0.032 | -0.015 | 21.802 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 993 | VAL | 0 | -0.019 | -0.017 | 21.882 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 994 | PHE | 0 | 0.023 | 0.009 | 17.663 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 995 | GLN | 0 | 0.000 | 0.015 | 23.477 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 996 | MET | 0 | -0.098 | -0.037 | 26.908 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 997 | GLY | 0 | 0.079 | 0.051 | 26.276 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 998 | GLU | -1 | -0.843 | -0.949 | 22.905 | 0.681 | 0.681 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 999 | THR | 0 | -0.031 | -0.029 | 26.439 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 1000 | GLY | 0 | 0.025 | 0.028 | 29.878 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 1001 | VAL | 0 | 0.039 | 0.012 | 25.304 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 1002 | ALA | 0 | -0.017 | -0.004 | 28.476 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 1003 | GLY | 0 | 0.025 | 0.029 | 29.941 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 1004 | PHE | 0 | -0.009 | -0.002 | 30.266 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 1005 | THR | 0 | -0.030 | -0.032 | 31.522 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 1006 | ASN | 0 | 0.018 | 0.007 | 32.839 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 1007 | SER | 0 | 0.060 | 0.015 | 30.521 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 1008 | LEU | 0 | 0.006 | 0.019 | 26.482 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 1009 | ARG | 1 | 0.940 | 0.967 | 28.316 | -0.486 | -0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 1010 | MET | 0 | -0.065 | -0.020 | 30.451 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 1011 | LEU | 0 | -0.003 | 0.007 | 25.030 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 1012 | GLN | 0 | 0.040 | 0.025 | 25.571 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 1013 | GLN | 0 | -0.040 | -0.009 | 26.713 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 1014 | LYS | 1 | 0.970 | 0.983 | 22.982 | -1.262 | -1.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 1015 | ARG | 1 | 0.803 | 0.883 | 27.855 | -0.567 | -0.567 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 1016 | TRP | 0 | 0.050 | 0.015 | 23.664 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 1017 | ASP | -1 | -0.807 | -0.922 | 29.374 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 1018 | GLU | -1 | -0.839 | -0.894 | 32.476 | 0.392 | 0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 1019 | ALA | 0 | 0.027 | 0.004 | 29.460 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 1020 | ALA | 0 | 0.012 | 0.004 | 30.251 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 1021 | VAL | 0 | 0.005 | -0.001 | 31.553 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 1022 | ASN | 0 | -0.056 | -0.050 | 34.276 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 1023 | LEU | 0 | -0.007 | 0.007 | 28.198 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 1024 | ALA | 0 | 0.034 | 0.021 | 32.543 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 1025 | LYS | 1 | 0.868 | 0.965 | 34.955 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 1026 | SER | 0 | 0.012 | -0.009 | 34.124 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 1027 | ARG | 1 | 0.996 | 0.984 | 36.751 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 1028 | TRP | 0 | 0.058 | 0.020 | 27.391 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 1029 | TYR | 0 | 0.031 | 0.012 | 32.880 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 1030 | ASN | 0 | -0.056 | -0.045 | 34.513 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 1031 | GLN | 0 | 0.026 | 0.030 | 35.582 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 1032 | THR | 0 | -0.038 | -0.014 | 31.112 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 1033 | PRO | 0 | 0.057 | 0.033 | 31.756 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 1034 | ASN | 0 | -0.080 | -0.057 | 30.881 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 1035 | ARG | 1 | 0.825 | 0.921 | 24.043 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 1036 | ALA | 0 | 0.012 | 0.016 | 27.643 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 1037 | LYS | 1 | 0.955 | 0.971 | 29.105 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 1038 | ARG | 1 | 0.828 | 0.933 | 24.857 | 0.519 | 0.519 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 1039 | VAL | 0 | 0.050 | 0.050 | 23.848 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 1040 | ILE | 0 | -0.017 | -0.009 | 25.072 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 1041 | THR | 0 | -0.040 | -0.033 | 26.654 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 1042 | THR | 0 | 0.004 | 0.016 | 20.658 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 1043 | PHE | 0 | 0.004 | -0.014 | 22.924 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 1044 | ARG | 1 | 0.851 | 0.944 | 24.390 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 1045 | THR | 0 | -0.032 | -0.030 | 24.753 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 1046 | GLY | 0 | 0.014 | 0.009 | 21.211 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 1047 | THR | 0 | -0.040 | -0.014 | 19.979 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 1048 | TRP | 0 | 0.121 | 0.025 | 14.695 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 1049 | ASP | -1 | -0.851 | -0.925 | 20.550 | -0.394 | -0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 1050 | ALA | 0 | -0.049 | -0.030 | 23.813 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 1051 | TYR | 0 | -0.044 | -0.065 | 20.964 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 1052 | ALA | 0 | 0.031 | 0.024 | 21.549 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 1053 | ALA | 0 | 0.028 | 0.012 | 22.900 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 1054 | SER | 0 | 0.010 | 0.001 | 25.146 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 1055 | GLN | 0 | -0.014 | 0.009 | 21.472 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 1056 | GLN | 0 | 0.023 | 0.002 | 24.663 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 1057 | TRP | 0 | -0.046 | -0.018 | 26.713 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 1058 | THR | 0 | -0.020 | -0.029 | 27.093 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 1059 | ALA | 0 | -0.019 | -0.003 | 26.712 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 1060 | GLY | 0 | 0.002 | 0.004 | 28.816 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 1061 | MET | 0 | -0.019 | -0.014 | 31.668 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 1062 | GLY | 0 | 0.034 | 0.024 | 32.307 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 1063 | LEU | 0 | -0.013 | -0.004 | 32.612 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 1064 | LEU | 0 | 0.001 | -0.004 | 34.436 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 1065 | MET | 0 | -0.013 | -0.011 | 37.010 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 1066 | ALA | 0 | 0.025 | 0.024 | 36.854 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 1067 | LEU | 0 | -0.010 | -0.010 | 37.396 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 1068 | ILE | 0 | -0.013 | -0.004 | 40.547 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 1069 | VAL | 0 | 0.008 | 0.006 | 41.911 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 1070 | LEU | 0 | 0.003 | 0.000 | 40.327 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 1071 | LEU | 0 | -0.020 | 0.000 | 44.266 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 1072 | ILE | 0 | -0.012 | 0.003 | 46.326 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 1073 | VAL | 0 | 0.009 | 0.010 | 46.854 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 1074 | ALA | 0 | 0.010 | 0.007 | 47.795 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 1075 | GLY | 0 | 0.017 | 0.005 | 49.677 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 1076 | ASN | 0 | -0.015 | -0.043 | 51.911 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 1077 | VAL | 0 | 0.013 | 0.013 | 51.698 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 1078 | LEU | 0 | 0.004 | 0.006 | 52.306 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 1079 | VAL | 0 | -0.027 | -0.012 | 55.710 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 1080 | ILE | 0 | 0.013 | 0.009 | 56.517 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 1081 | VAL | 0 | 0.007 | -0.001 | 57.383 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 1082 | ALA | 0 | 0.008 | 0.017 | 59.788 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 1083 | ILE | 0 | -0.027 | -0.017 | 61.603 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 1084 | ALA | 0 | 0.001 | -0.002 | 62.773 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 1085 | LYS | 1 | 0.890 | 0.937 | 63.288 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 1086 | THR | 0 | 0.014 | 0.016 | 64.124 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 1087 | PRO | 0 | 0.032 | 0.015 | 66.690 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 1088 | ARG | 1 | 0.870 | 0.933 | 66.558 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 1089 | LEU | 0 | -0.027 | 0.000 | 63.899 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 1090 | GLN | 0 | -0.032 | 0.002 | 67.781 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 1091 | THR | 0 | -0.018 | -0.009 | 69.822 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 1092 | LEU | 0 | 0.018 | 0.010 | 69.980 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 1093 | THR | 0 | 0.045 | 0.003 | 68.772 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 1094 | ASN | 0 | -0.018 | -0.018 | 66.051 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 1095 | LEU | 0 | -0.013 | 0.008 | 65.466 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 1096 | PHE | 0 | -0.002 | -0.002 | 65.939 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 1097 | ILE | 0 | 0.018 | 0.002 | 61.475 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 1098 | MET | 0 | -0.002 | 0.005 | 61.363 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 1099 | SER | 0 | -0.020 | 0.012 | 60.997 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 1100 | LEU | 0 | 0.015 | 0.007 | 58.596 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 1101 | ALA | 0 | 0.042 | 0.014 | 56.970 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 1102 | SER | 0 | -0.027 | -0.025 | 56.121 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 1103 | ALA | 0 | -0.003 | 0.004 | 56.003 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 1104 | ASP | -1 | -0.790 | -0.862 | 53.407 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 1105 | LEU | 0 | -0.024 | -0.015 | 51.011 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 1106 | VAL | 0 | 0.007 | -0.003 | 51.133 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 1107 | MET | 0 | 0.004 | 0.013 | 49.898 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 1108 | GLY | 0 | 0.013 | -0.002 | 47.405 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 1109 | LEU | 0 | -0.039 | -0.023 | 46.401 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 1110 | LEU | 0 | -0.016 | -0.019 | 46.639 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 1111 | VAL | 0 | -0.001 | 0.019 | 47.471 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 1112 | VAL | 0 | 0.017 | 0.014 | 43.621 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 1113 | PRO | 0 | 0.006 | -0.004 | 41.659 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 1114 | PHE | 0 | -0.010 | 0.008 | 40.692 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 1115 | GLY | 0 | 0.070 | 0.040 | 41.282 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 1116 | ALA | 0 | -0.010 | -0.020 | 38.512 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 1117 | THR | 0 | -0.088 | -0.043 | 36.580 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 1118 | ILE | 0 | 0.026 | 0.025 | 36.229 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 1119 | VAL | 0 | -0.049 | -0.016 | 36.602 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 1120 | VAL | 0 | -0.027 | -0.009 | 31.845 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 1121 | TRP | 0 | -0.001 | -0.014 | 31.452 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 1122 | GLY | 0 | -0.008 | 0.003 | 32.818 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 1123 | ARG | 1 | 0.825 | 0.900 | 30.460 | 0.498 | 0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 1124 | TRP | 0 | 0.002 | 0.004 | 37.025 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 1125 | GLU | -1 | -0.754 | -0.873 | 34.114 | -0.409 | -0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 1126 | TYR | 0 | -0.024 | -0.011 | 38.409 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 1127 | GLY | 0 | 0.046 | 0.031 | 41.802 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 1128 | SER | 0 | 0.077 | 0.014 | 43.573 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 1129 | PHE | 0 | -0.005 | 0.013 | 46.786 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 1130 | PHE | 0 | 0.050 | 0.008 | 45.635 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 1131 | CYS | 0 | -0.026 | 0.015 | 42.087 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 1132 | GLU | -1 | -0.747 | -0.861 | 47.113 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 1133 | LEU | 0 | -0.023 | 0.010 | 50.213 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 1134 | TRP | 0 | -0.035 | -0.024 | 45.330 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 1135 | THR | 0 | 0.007 | -0.018 | 49.188 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 1136 | SER | 0 | -0.045 | -0.040 | 50.821 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 1137 | VAL | 0 | -0.017 | -0.015 | 51.593 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 1138 | ASP | -1 | -0.780 | -0.871 | 49.480 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 1139 | VAL | 0 | 0.024 | 0.009 | 52.274 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 1140 | LEU | 0 | -0.023 | 0.021 | 55.456 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 1141 | CYS | 0 | -0.025 | -0.018 | 54.199 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 1142 | VAL | 0 | 0.011 | 0.021 | 53.649 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 1143 | THR | 0 | 0.001 | -0.002 | 56.533 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 1144 | ALA | 0 | 0.053 | 0.032 | 59.562 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 1145 | SER | 0 | -0.050 | -0.027 | 57.493 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 1146 | ILE | 0 | -0.011 | -0.005 | 59.953 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 1147 | GLU | -1 | -0.810 | -0.898 | 62.048 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 1148 | THR | 0 | -0.038 | -0.032 | 62.822 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 1149 | LEU | 0 | -0.012 | -0.007 | 60.594 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 1150 | CYS | 0 | -0.008 | -0.003 | 64.940 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 1151 | VAL | 0 | -0.007 | 0.005 | 67.864 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 1152 | ILE | 0 | -0.011 | -0.003 | 65.093 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 1153 | ALA | 0 | -0.006 | -0.005 | 68.950 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 1154 | LEU | 0 | 0.004 | -0.004 | 70.581 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 1155 | ASP | -1 | -0.810 | -0.887 | 72.102 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 1156 | ARG | 1 | 0.870 | 0.917 | 71.059 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 1157 | TYR | 0 | 0.035 | 0.010 | 74.192 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 1158 | LEU | 0 | -0.006 | -0.005 | 76.605 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 1159 | ALA | 0 | -0.037 | -0.026 | 76.894 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 1160 | ILE | 0 | -0.029 | -0.014 | 76.992 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 1161 | THR | 0 | -0.019 | 0.005 | 79.868 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 1162 | SER | 0 | -0.031 | -0.019 | 82.071 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 1163 | PRO | 0 | 0.070 | 0.052 | 82.382 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 1164 | PHE | 0 | 0.050 | 0.009 | 83.437 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 1165 | ARG | 1 | 0.895 | 0.944 | 84.257 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 1166 | TYR | 0 | -0.026 | -0.029 | 74.847 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 1167 | GLN | 0 | 0.019 | -0.004 | 80.409 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 1168 | SER | 0 | -0.014 | 0.015 | 83.001 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 1169 | LEU | 0 | -0.053 | -0.015 | 81.134 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 1170 | LEU | 0 | 0.014 | 0.017 | 75.675 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 1171 | THR | 0 | 0.066 | 0.031 | 78.735 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 1172 | ARG | 1 | 0.991 | 0.978 | 73.860 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 1173 | ALA | 0 | 0.008 | 0.010 | 74.163 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 1174 | ARG | 1 | 0.925 | 0.955 | 74.671 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 1175 | ALA | 0 | 0.024 | 0.020 | 72.329 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 1176 | ARG | 1 | 0.978 | 0.982 | 69.994 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 1177 | GLY | 0 | 0.058 | 0.040 | 70.263 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 1178 | LEU | 0 | 0.004 | 0.011 | 71.333 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 1179 | VAL | 0 | 0.017 | 0.014 | 65.328 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 1180 | CYS | 0 | -0.036 | -0.026 | 66.706 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 1181 | THR | 0 | -0.019 | -0.018 | 67.859 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 1182 | VAL | 0 | -0.020 | -0.003 | 64.326 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 1183 | TRP | 0 | -0.007 | -0.015 | 57.700 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 1184 | ALA | 0 | -0.010 | 0.004 | 63.720 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 1185 | ILE | 0 | -0.013 | -0.004 | 65.945 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 1186 | SER | 0 | 0.032 | -0.015 | 61.372 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 1187 | ALA | 0 | -0.012 | 0.022 | 61.132 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 1188 | LEU | 0 | -0.034 | -0.014 | 62.123 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 1189 | VAL | 0 | -0.005 | -0.018 | 62.078 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 1190 | SER | 0 | -0.033 | -0.029 | 57.834 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 1191 | PHE | 0 | 0.027 | -0.006 | 56.548 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 1192 | LEU | 0 | -0.001 | 0.022 | 59.410 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 1193 | PRO | 0 | -0.009 | -0.018 | 60.296 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 1194 | ILE | 0 | -0.017 | 0.001 | 54.368 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 1195 | LEU | 0 | 0.031 | 0.005 | 55.966 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 1196 | MET | 0 | -0.033 | -0.006 | 58.162 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 1197 | HIS | 0 | -0.067 | -0.051 | 54.383 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 1198 | TRP | 0 | 0.016 | 0.009 | 58.122 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 1199 | TRP | 0 | -0.038 | -0.010 | 50.877 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 1200 | ARG | 1 | 0.871 | 0.952 | 51.508 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 1201 | ALA | 0 | 0.004 | -0.006 | 53.797 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 1202 | GLU | -1 | -0.818 | -0.915 | 53.914 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 1203 | SER | 0 | -0.005 | -0.001 | 50.989 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 1204 | ASP | -1 | -0.822 | -0.912 | 46.085 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 1205 | GLU | -1 | -0.843 | -0.900 | 45.765 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 1206 | ALA | 0 | 0.013 | 0.014 | 46.896 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 1207 | ARG | 1 | 0.904 | 0.948 | 48.948 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 1208 | ARG | 1 | 0.837 | 0.914 | 41.724 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 1209 | CYS | 0 | -0.063 | -0.002 | 39.717 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 1210 | TYR | 0 | -0.034 | -0.050 | 45.524 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 1211 | ASN | 0 | -0.077 | -0.041 | 46.689 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 1212 | ASP | -1 | -0.862 | -0.914 | 39.886 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 1213 | PRO | 0 | -0.041 | -0.022 | 41.733 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 1214 | LYS | 1 | 0.836 | 0.906 | 35.205 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 1217 | ASP | -1 | -0.858 | -0.931 | 42.766 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 1218 | PHE | 0 | 0.013 | 0.002 | 45.472 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 1219 | VAL | 0 | -0.038 | -0.024 | 47.470 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 1220 | THR | 0 | 0.009 | 0.018 | 50.171 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 1221 | ASN | 0 | -0.067 | -0.027 | 54.008 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 1222 | ARG | 1 | 1.003 | 0.981 | 57.140 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 1223 | ALA | 0 | 0.008 | 0.015 | 59.039 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 1224 | TYR | 0 | 0.055 | 0.030 | 56.297 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 1225 | ALA | 0 | 0.028 | 0.020 | 56.435 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 1226 | ILE | 0 | -0.002 | 0.007 | 58.002 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 1227 | ALA | 0 | 0.011 | 0.002 | 61.285 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 1228 | SER | 0 | 0.007 | 0.006 | 58.397 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 1229 | SER | 0 | 0.002 | -0.009 | 58.281 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 1230 | VAL | 0 | -0.027 | -0.023 | 60.177 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 1231 | VAL | 0 | -0.020 | -0.007 | 63.896 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 1232 | SER | 0 | 0.031 | -0.004 | 60.011 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 1233 | PHE | 0 | -0.014 | -0.006 | 58.826 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 1234 | TYR | 0 | 0.005 | -0.011 | 59.161 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 1235 | VAL | 0 | 0.025 | 0.025 | 63.967 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 1236 | PRO | 0 | 0.029 | 0.010 | 64.347 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 1237 | LEU | 0 | 0.017 | 0.012 | 61.458 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 1238 | CYS | 0 | -0.050 | -0.030 | 64.999 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 1239 | ILE | 0 | -0.016 | -0.007 | 68.170 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 1240 | MET | 0 | 0.006 | 0.005 | 63.337 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 1241 | ALA | 0 | 0.036 | 0.013 | 66.384 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 1242 | PHE | 0 | -0.009 | -0.012 | 68.260 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 1243 | VAL | 0 | -0.018 | -0.012 | 71.920 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 1244 | TYR | 0 | 0.035 | 0.009 | 68.609 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 1245 | LEU | 0 | 0.034 | 0.014 | 69.081 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 1246 | ARG | 1 | 0.878 | 0.962 | 72.251 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 1247 | VAL | 0 | 0.012 | 0.016 | 73.321 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 1248 | PHE | 0 | 0.012 | 0.001 | 70.523 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 1249 | ARG | 1 | 0.909 | 0.940 | 73.833 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 1250 | GLU | -1 | -0.831 | -0.901 | 76.831 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 1251 | ALA | 0 | 0.023 | 0.014 | 75.815 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 1252 | GLN | 0 | 0.015 | -0.005 | 75.489 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 1253 | LYS | 1 | 0.772 | 0.885 | 78.344 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 1254 | GLN | 0 | -0.012 | -0.004 | 81.323 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 1255 | VAL | 0 | -0.044 | -0.012 | 78.739 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 1256 | LYS | 1 | 0.966 | 0.992 | 80.333 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 1257 | LYS | 1 | 0.940 | 0.957 | 81.302 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 1258 | ILE | 0 | 0.035 | 0.036 | 77.411 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 1259 | ASP | -1 | -0.803 | -0.917 | 78.673 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 1260 | SER | 0 | -0.002 | 0.003 | 75.943 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 1315 | VAL | 0 | 0.020 | 0.000 | 75.342 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 1316 | ALA | 0 | 0.013 | 0.003 | 75.950 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 1317 | LEU | 0 | -0.002 | -0.003 | 70.779 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 1318 | ARG | 1 | 0.802 | 0.914 | 71.272 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 1319 | GLU | -1 | -0.822 | -0.922 | 71.384 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 1320 | GLN | 0 | 0.003 | 0.003 | 71.840 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 1321 | LYS | 1 | 0.887 | 0.965 | 64.012 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 1322 | ALA | 0 | 0.037 | 0.021 | 67.230 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 1323 | LEU | 0 | 0.033 | 0.016 | 67.997 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 1324 | LYS | 0 | -0.011 | -0.011 | 65.188 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 1325 | THR | 0 | -0.041 | -0.024 | 62.519 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 1326 | LEU | 0 | 0.014 | 0.009 | 63.438 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 1327 | GLY | 0 | 0.032 | 0.017 | 64.631 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 1328 | ILE | 0 | -0.027 | -0.012 | 59.493 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 1329 | ILE | 0 | 0.004 | 0.012 | 59.604 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 1330 | MET | 0 | -0.003 | 0.005 | 60.056 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 1331 | GLY | 0 | 0.011 | 0.020 | 61.243 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 1332 | VAL | 0 | 0.000 | -0.007 | 54.993 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 1333 | PHE | 0 | 0.070 | 0.036 | 56.207 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 1334 | THR | 0 | -0.031 | -0.033 | 57.023 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 1335 | LEU | 0 | -0.037 | -0.031 | 55.470 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 1336 | CYS | 0 | -0.074 | -0.025 | 52.529 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 1337 | TRP | 0 | 0.070 | 0.043 | 51.322 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 1338 | LEU | 0 | -0.019 | -0.001 | 54.983 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 1339 | PRO | 0 | -0.004 | -0.007 | 52.268 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 1340 | PHE | 0 | 0.015 | 0.019 | 49.433 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 1341 | PHE | 0 | 0.060 | 0.012 | 52.743 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 1342 | LEU | 0 | -0.012 | -0.001 | 56.165 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 1343 | ALA | 0 | 0.011 | 0.003 | 51.521 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 1344 | ASN | 0 | -0.024 | -0.004 | 53.669 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 1345 | VAL | 0 | 0.003 | -0.004 | 54.590 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 1346 | VAL | 0 | -0.004 | -0.002 | 54.484 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 1347 | LYS | 1 | 0.846 | 0.927 | 47.566 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 1348 | ALA | 0 | -0.036 | -0.003 | 53.925 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 1349 | PHE | 0 | -0.073 | -0.040 | 56.889 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 1350 | HIS | 0 | 0.035 | 0.013 | 56.008 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 1351 | ARG | 1 | 0.824 | 0.863 | 46.213 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 1352 | GLU | -1 | -0.955 | -0.972 | 50.499 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 1353 | LEU | 0 | -0.001 | 0.000 | 50.180 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 1354 | VAL | 0 | -0.047 | -0.015 | 49.300 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 1355 | PRO | 0 | 0.030 | 0.019 | 43.980 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 1356 | ASP | -1 | -0.758 | -0.868 | 43.029 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 1357 | ARG | 1 | 0.938 | 0.970 | 38.497 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 1358 | LEU | 0 | -0.001 | 0.005 | 42.078 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 1359 | PHE | 0 | 0.043 | 0.015 | 45.305 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 1360 | VAL | 0 | 0.046 | 0.011 | 41.577 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 1361 | PHE | 0 | -0.052 | -0.023 | 42.672 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 1362 | PHE | 0 | 0.036 | 0.003 | 44.644 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 1363 | ASN | 0 | 0.003 | 0.010 | 46.415 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 1364 | TRP | 0 | -0.005 | -0.010 | 41.941 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 1365 | LEU | 0 | -0.038 | -0.003 | 45.910 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 1366 | GLY | 0 | 0.041 | 0.012 | 48.449 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 1367 | TYR | 0 | -0.070 | -0.080 | 44.990 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 1368 | ALA | 0 | -0.007 | 0.011 | 47.027 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 1369 | ASN | 0 | 0.001 | -0.013 | 48.568 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 1370 | SER | 0 | 0.011 | -0.018 | 50.364 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 1371 | ALA | 0 | -0.004 | -0.001 | 48.011 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 1372 | PHE | 0 | -0.022 | -0.016 | 48.610 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 1373 | ASN | 0 | -0.024 | -0.024 | 52.654 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 1374 | PRO | 0 | 0.023 | 0.003 | 52.728 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 1375 | ILE | 0 | 0.020 | 0.020 | 50.217 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 1376 | ILE | 0 | -0.029 | -0.009 | 54.838 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 1377 | TYR | 0 | 0.057 | 0.020 | 57.734 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 1378 | CYS | 0 | -0.019 | 0.001 | 56.565 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 1379 | ARG | 1 | 0.899 | 0.957 | 58.910 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 1380 | SER | 0 | -0.052 | -0.038 | 61.097 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 1381 | PRO | 0 | -0.010 | -0.040 | 63.512 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 1382 | ASP | -1 | -0.868 | -0.936 | 65.271 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 1383 | PHE | 0 | 0.052 | 0.025 | 61.211 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 1384 | ARG | 1 | 0.917 | 0.982 | 60.043 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 1385 | LYS | 1 | 0.956 | 0.967 | 60.417 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 1386 | ALA | 0 | 0.003 | 0.022 | 62.395 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 1387 | PHE | 0 | 0.042 | -0.004 | 56.834 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 1388 | GLN | 0 | -0.014 | -0.018 | 57.444 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 1389 | GLY | 0 | 0.006 | 0.006 | 58.356 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 1390 | LEU | 0 | -0.047 | -0.030 | 57.744 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 1391 | LEU | 0 | -0.081 | -0.030 | 52.224 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 1392 | CYS | -1 | -0.945 | -0.944 | 54.250 | -0.390 | -0.390 | 0.000 | 0.000 | 0.000 | 0.000 |