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: YZNM2
Calculation Name: 4D8O-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 4D8O
Chain ID: A
UniProt ID: Q01484
Base Structure: X-ray
Registration Date: 2023-06-22
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptAll |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Structure Preparation |
| Water | No |
| Procedure | Auto-FMO protocol ver. 2.20220422 |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 512 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -9897384.727003 |
|---|---|
| FMO2-HF: Nuclear repulsion | 9691669.606545 |
| FMO2-HF: Total energy | -205715.120457 |
| FMO2-MP2: Total energy | -206307.455865 |
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:964:GLU)
Summations of interaction energy for
fragment #1(A:964: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. |
| -232.925 | -237.511 | 37.125 | -17.531 | -15.005 | 0.169 |
Interaction energy analysis for fragmet #1(A:964: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 | 966 | SER | 0 | 0.020 | 0.008 | 3.864 | 1.774 | 3.764 | -0.011 | -1.094 | -0.883 | 0.003 |
| 4 | A | 967 | GLY | 0 | 0.042 | 0.018 | 6.463 | 0.873 | 0.873 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 968 | PHE | 0 | -0.007 | -0.015 | 8.613 | 0.424 | 0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 969 | LEU | 0 | 0.003 | 0.003 | 11.122 | -1.277 | -1.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 970 | VAL | 0 | 0.048 | 0.026 | 13.543 | -1.314 | -1.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 971 | SER | 0 | 0.034 | -0.001 | 14.516 | 0.726 | 0.726 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 972 | PHE | 0 | -0.016 | 0.000 | 16.508 | -0.473 | -0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 973 | MET | 0 | 0.003 | 0.025 | 20.213 | 0.585 | 0.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 974 | VAL | 0 | -0.018 | 0.005 | 22.906 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 975 | ASP | -1 | -0.737 | -0.860 | 25.344 | 10.020 | 10.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 976 | ALA | 0 | 0.087 | 0.044 | 28.407 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 977 | ARG | 1 | 0.841 | 0.895 | 28.457 | -10.100 | -10.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 978 | GLY | 0 | 0.005 | 0.017 | 28.713 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 979 | GLY | 0 | -0.018 | -0.029 | 26.563 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 980 | ALA | 0 | -0.007 | -0.003 | 24.221 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 981 | MET | 0 | -0.029 | 0.005 | 18.825 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 982 | ARG | 1 | 0.925 | 0.961 | 20.974 | -12.075 | -12.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 983 | GLY | 0 | 0.007 | 0.000 | 17.191 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 984 | CYS | 0 | -0.071 | -0.026 | 14.044 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 985 | ARG | 1 | 0.806 | 0.885 | 12.154 | -19.549 | -19.549 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 986 | HIS | 0 | 0.021 | 0.004 | 16.160 | -0.567 | -0.567 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 987 | ASN | 0 | 0.059 | 0.029 | 18.055 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 988 | GLY | 0 | 0.016 | 0.019 | 21.036 | -0.471 | -0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 989 | LEU | 0 | -0.028 | -0.011 | 14.847 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 990 | ARG | 1 | 0.735 | 0.821 | 19.297 | -11.673 | -11.673 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 991 | ILE | 0 | -0.013 | 0.005 | 16.676 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 992 | ILE | 0 | 0.033 | 0.008 | 21.212 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 993 | ILE | 0 | -0.003 | 0.008 | 21.663 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 994 | PRO | 0 | 0.002 | -0.011 | 25.676 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 995 | PRO | 0 | 0.031 | 0.005 | 29.507 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 996 | ARG | 1 | 0.855 | 0.909 | 32.062 | -8.580 | -8.580 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 997 | LYS | 1 | 0.885 | 0.963 | 27.818 | -10.144 | -10.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 998 | CYS | 0 | -0.009 | 0.019 | 25.738 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 999 | THR | 0 | 0.025 | -0.008 | 28.566 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 1000 | ALA | 0 | 0.041 | 0.030 | 27.791 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 1001 | PRO | 0 | -0.011 | -0.008 | 26.068 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 1002 | THR | 0 | -0.002 | 0.005 | 21.209 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 1003 | ARG | 1 | 0.891 | 0.916 | 16.745 | -14.875 | -14.875 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 1004 | VAL | 0 | 0.027 | 0.029 | 17.805 | 0.689 | 0.689 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 1005 | THR | 0 | -0.062 | -0.036 | 13.003 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 1006 | CYS | 0 | -0.015 | -0.007 | 12.629 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 1007 | ARG | 1 | 0.806 | 0.888 | 4.867 | -32.892 | -32.892 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 1008 | LEU | 0 | 0.052 | 0.031 | 8.749 | -0.853 | -0.853 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 1009 | VAL | 0 | -0.012 | -0.010 | 3.940 | 2.623 | 2.839 | 0.001 | -0.068 | -0.148 | 0.000 |
| 47 | A | 1010 | LYS | 1 | 0.863 | 0.896 | 1.924 | -78.593 | -83.096 | 13.706 | -5.333 | -3.869 | 0.046 |
| 48 | A | 1011 | ARG | 1 | 0.858 | 0.915 | 1.721 | -123.443 | -126.543 | 23.399 | -10.800 | -9.499 | 0.119 |
| 49 | A | 1012 | HIS | 0 | 0.037 | 0.012 | 4.495 | -6.151 | -6.047 | -0.001 | -0.025 | -0.079 | 0.000 |
| 50 | A | 1013 | ARG | 1 | 0.864 | 0.900 | 6.228 | -36.104 | -36.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 1014 | LEU | 0 | 0.066 | 0.028 | 3.453 | 9.628 | 10.335 | 0.031 | -0.211 | -0.527 | 0.001 |
| 52 | A | 1015 | ALA | 0 | 0.016 | 0.008 | 5.875 | -4.122 | -4.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 1016 | THR | 0 | 0.012 | 0.008 | 8.440 | -2.055 | -2.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 1017 | MET | 0 | -0.028 | 0.040 | 9.386 | 2.713 | 2.713 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 1018 | PRO | 0 | 0.035 | 0.014 | 11.592 | -1.388 | -1.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 1019 | PRO | 0 | -0.030 | -0.003 | 14.870 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 1020 | MET | 0 | -0.019 | 0.004 | 15.079 | -0.406 | -0.406 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 1021 | VAL | 0 | -0.035 | -0.019 | 19.695 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 1022 | GLU | -1 | -0.762 | -0.861 | 22.928 | 11.436 | 11.436 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 1023 | GLY | 0 | 0.063 | 0.038 | 24.609 | -0.493 | -0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 1024 | GLU | -1 | -0.907 | -0.959 | 21.349 | 13.683 | 13.683 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 1025 | GLY | 0 | 0.052 | 0.013 | 18.268 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 1026 | LEU | 0 | -0.002 | 0.000 | 12.173 | -0.561 | -0.561 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 1027 | ALA | 0 | 0.024 | 0.017 | 16.390 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 1028 | SER | 0 | 0.002 | -0.021 | 13.521 | -0.757 | -0.757 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 1029 | ARG | 1 | 0.759 | 0.851 | 8.388 | -28.691 | -28.691 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 1030 | LEU | 0 | 0.012 | 0.008 | 7.771 | -1.861 | -1.861 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 1031 | ILE | 0 | 0.010 | 0.000 | 9.173 | 1.903 | 1.903 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 1032 | GLU | -1 | -0.816 | -0.868 | 7.665 | 30.100 | 30.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 1033 | VAL | 0 | 0.013 | -0.006 | 10.176 | -0.701 | -0.701 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 1034 | GLY | 0 | 0.025 | 0.041 | 13.573 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 1035 | PRO | 0 | 0.016 | -0.025 | 14.521 | -0.728 | -0.728 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 1036 | SER | 0 | 0.028 | 0.002 | 12.881 | -0.888 | -0.888 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 1037 | GLY | 0 | 0.001 | 0.002 | 15.260 | -0.369 | -0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 1038 | ALA | 0 | -0.043 | -0.005 | 18.553 | -0.846 | -0.846 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 1039 | GLN | 0 | -0.020 | -0.027 | 20.614 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 1040 | PHE | 0 | -0.007 | -0.004 | 21.249 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 1041 | LEU | 0 | -0.029 | -0.016 | 26.462 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 1042 | GLY | 0 | -0.025 | -0.021 | 28.945 | -0.397 | -0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 1043 | PRO | 0 | -0.011 | -0.002 | 27.118 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 1044 | VAL | 0 | -0.031 | 0.003 | 22.740 | -0.385 | -0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 1045 | ILE | 0 | 0.008 | -0.002 | 23.762 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 1046 | VAL | 0 | 0.004 | -0.003 | 17.099 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 1047 | GLU | -1 | -0.752 | -0.846 | 20.392 | 12.002 | 12.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 1048 | ILE | 0 | 0.011 | -0.005 | 15.252 | 0.615 | 0.615 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 1049 | PRO | 0 | -0.012 | 0.000 | 17.539 | -0.491 | -0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 1050 | HIS | 0 | 0.018 | 0.022 | 17.847 | 1.418 | 1.418 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 1051 | PHE | 0 | 0.011 | 0.005 | 16.826 | -0.558 | -0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 1052 | ALA | 0 | 0.022 | 0.030 | 20.541 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 1053 | ALA | 0 | -0.002 | -0.010 | 22.761 | -0.413 | -0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 1054 | LEU | 0 | 0.017 | -0.009 | 25.088 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 1055 | ARG | 1 | 0.792 | 0.861 | 28.263 | -10.986 | -10.986 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 1056 | GLY | 0 | 0.018 | 0.019 | 31.671 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 1057 | LYS | 1 | 0.884 | 0.936 | 32.185 | -8.279 | -8.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 1058 | GLU | -1 | -0.820 | -0.899 | 31.683 | 9.427 | 9.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 1059 | ARG | 1 | 0.814 | 0.912 | 24.445 | -12.404 | -12.404 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 1060 | GLU | -1 | -0.782 | -0.878 | 26.254 | 10.960 | 10.960 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 1061 | LEU | 0 | -0.011 | -0.008 | 21.641 | 0.482 | 0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 1062 | VAL | 0 | -0.009 | 0.010 | 21.108 | -0.357 | -0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 1063 | VAL | 0 | 0.005 | 0.003 | 18.845 | 0.867 | 0.867 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 1064 | LEU | 0 | -0.002 | -0.005 | 17.103 | -0.491 | -0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 1065 | ARG | 1 | 0.715 | 0.777 | 15.872 | -14.202 | -14.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 1066 | SER | 0 | 0.027 | -0.002 | 12.967 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 1067 | GLU | -1 | -0.765 | -0.868 | 14.307 | 16.493 | 16.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 1068 | ASN | 0 | -0.019 | -0.037 | 14.047 | 0.576 | 0.576 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 1069 | GLY | 0 | 0.022 | 0.016 | 10.525 | 1.351 | 1.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 1070 | ASP | -1 | -0.879 | -0.892 | 10.832 | 20.133 | 20.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 1071 | SER | 0 | -0.021 | -0.020 | 13.435 | -0.357 | -0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 1072 | TRP | 0 | -0.008 | -0.018 | 10.854 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 1073 | LYS | 1 | 0.854 | 0.924 | 17.109 | -15.270 | -15.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 1074 | GLU | -1 | -0.774 | -0.874 | 19.740 | 13.148 | 13.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 1075 | HIS | 0 | -0.041 | -0.028 | 20.374 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 1076 | PHE | 0 | -0.012 | -0.011 | 22.464 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 1077 | CYS | 0 | -0.045 | -0.016 | 25.374 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 1078 | ASP | -1 | -0.819 | -0.852 | 27.312 | 9.714 | 9.714 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 1079 | TYR | 0 | 0.028 | 0.006 | 29.465 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 1090 | GLY | 0 | -0.006 | -0.012 | 35.720 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 1091 | MET | 0 | -0.057 | -0.037 | 28.016 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 1092 | ASP | -1 | -0.866 | -0.930 | 33.280 | 8.579 | 8.579 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 1093 | GLU | -1 | -0.885 | -0.931 | 27.596 | 11.116 | 11.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 1094 | VAL | 0 | 0.027 | 0.010 | 31.074 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 1095 | LEU | 0 | -0.046 | -0.004 | 28.124 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 1096 | ASP | -1 | -0.805 | -0.883 | 28.577 | 10.569 | 10.569 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 1097 | SER | 0 | 0.013 | -0.012 | 31.054 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 1098 | PRO | 0 | 0.026 | 0.009 | 30.981 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 1099 | GLU | -1 | -0.748 | -0.863 | 31.054 | 9.112 | 9.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 1100 | ASP | -1 | -0.869 | -0.928 | 31.823 | 10.072 | 10.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 1101 | LEU | 0 | -0.037 | -0.020 | 26.013 | 0.365 | 0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 1102 | GLU | -1 | -0.942 | -0.972 | 27.028 | 10.457 | 10.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 1103 | LYS | 1 | 0.884 | 0.953 | 28.335 | -9.462 | -9.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 1104 | LYS | 1 | 0.735 | 0.842 | 26.355 | -10.387 | -10.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 1105 | ARG | 1 | 0.767 | 0.870 | 21.848 | -12.868 | -12.868 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 1106 | ILE | 0 | -0.013 | -0.003 | 22.403 | 0.840 | 0.840 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 1107 | CYS | 0 | -0.025 | -0.014 | 20.129 | -0.643 | -0.643 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 1108 | ARG | 1 | 0.811 | 0.887 | 21.271 | -10.426 | -10.426 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 1109 | ILE | 0 | 0.018 | 0.019 | 17.777 | -0.389 | -0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 1110 | ILE | 0 | 0.001 | 0.005 | 21.984 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 1111 | THR | 0 | -0.015 | -0.030 | 20.376 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 1112 | ARG | 1 | 0.911 | 0.909 | 23.606 | -10.429 | -10.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 1113 | ASP | -1 | -0.821 | -0.868 | 21.537 | 13.589 | 13.589 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 1114 | PHE | 0 | 0.005 | 0.019 | 16.499 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 1115 | PRO | 0 | 0.001 | 0.020 | 15.620 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 1116 | GLN | 0 | 0.006 | 0.017 | 9.697 | -0.609 | -0.609 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 1117 | TYR | 0 | -0.036 | -0.024 | 6.545 | 3.305 | 3.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 1118 | PHE | 0 | 0.042 | 0.019 | 11.848 | -1.715 | -1.715 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 1119 | ALA | 0 | -0.009 | -0.011 | 12.617 | 2.083 | 2.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 1120 | VAL | 0 | 0.034 | 0.018 | 14.766 | -1.306 | -1.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 1121 | VAL | 0 | -0.003 | 0.007 | 17.191 | 0.800 | 0.800 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 1122 | SER | 0 | 0.030 | 0.029 | 19.355 | -1.065 | -1.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 1123 | ARG | 1 | 0.776 | 0.852 | 22.332 | -12.260 | -12.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 1124 | ILE | 0 | 0.012 | 0.005 | 24.756 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 1125 | LYS | 1 | 0.828 | 0.908 | 28.489 | -9.996 | -9.996 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 1126 | GLN | 0 | 0.012 | 0.003 | 27.803 | -0.499 | -0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 1127 | ASP | -1 | -0.753 | -0.816 | 31.033 | 9.208 | 9.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 1128 | SER | 0 | 0.035 | -0.002 | 31.873 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 1129 | ASN | 0 | 0.021 | 0.014 | 34.385 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 1130 | LEU | 0 | -0.047 | -0.012 | 35.938 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 1131 | ILE | 0 | 0.008 | 0.005 | 37.618 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 1132 | GLY | 0 | 0.065 | 0.019 | 39.789 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 1133 | PRO | 0 | -0.068 | -0.011 | 42.368 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 1134 | GLU | -1 | -0.717 | -0.843 | 43.546 | 7.249 | 7.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 1135 | GLY | 0 | 0.023 | 0.031 | 45.684 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 1136 | GLY | 0 | -0.017 | -0.027 | 43.854 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 1137 | VAL | 0 | -0.014 | -0.001 | 43.806 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 1138 | LEU | 0 | -0.033 | -0.011 | 36.159 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 1139 | SER | 0 | 0.061 | 0.034 | 40.737 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 1140 | SER | 0 | -0.062 | -0.028 | 36.297 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 1141 | THR | 0 | -0.042 | -0.055 | 35.639 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 1142 | VAL | 0 | -0.023 | -0.001 | 34.187 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 1143 | VAL | 0 | 0.005 | -0.016 | 37.320 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 1144 | PRO | 0 | 0.054 | 0.025 | 40.513 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 1145 | GLN | 0 | 0.026 | 0.015 | 42.969 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 1146 | VAL | 0 | -0.040 | -0.010 | 38.885 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 1147 | GLN | 0 | -0.060 | -0.044 | 41.382 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 1148 | ALA | 0 | 0.015 | 0.014 | 40.428 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 1149 | VAL | 0 | 0.012 | -0.001 | 42.371 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 1150 | PHE | 0 | -0.015 | -0.014 | 39.189 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 1151 | PRO | 0 | 0.031 | 0.025 | 45.018 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 1152 | GLU | -1 | -0.865 | -0.934 | 47.295 | 6.279 | 6.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 1153 | GLY | 0 | -0.024 | -0.013 | 47.650 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 1154 | ALA | 0 | -0.007 | 0.002 | 44.601 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 1155 | LEU | 0 | -0.014 | -0.004 | 39.062 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 1156 | THR | 0 | 0.044 | 0.009 | 42.317 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 1157 | LYS | 1 | 0.942 | 0.968 | 36.406 | -8.552 | -8.552 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 1158 | ARG | 1 | 0.877 | 0.914 | 39.454 | -7.670 | -7.670 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 1159 | ILE | 0 | -0.031 | -0.019 | 34.301 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 1160 | ARG | 1 | 0.891 | 0.946 | 30.923 | -9.778 | -9.778 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 1161 | VAL | 0 | -0.005 | 0.007 | 33.253 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 1162 | GLY | 0 | 0.019 | -0.013 | 32.388 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 1163 | LEU | 0 | -0.024 | 0.001 | 33.476 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 1164 | GLN | 0 | -0.011 | -0.005 | 27.518 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 1165 | ALA | 0 | 0.030 | 0.005 | 33.295 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 1166 | GLN | 0 | 0.019 | 0.010 | 30.662 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 1167 | PRO | 0 | 0.006 | 0.000 | 33.969 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 1168 | MET | 0 | 0.006 | 0.032 | 35.699 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 1169 | HIS | 1 | 0.809 | 0.873 | 34.615 | -9.187 | -9.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 1170 | SER | 0 | 0.031 | 0.000 | 38.569 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 1171 | GLU | -1 | -0.797 | -0.877 | 37.224 | 8.643 | 8.643 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 1172 | LEU | 0 | 0.040 | 0.020 | 32.789 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 1173 | VAL | 0 | 0.031 | 0.017 | 37.354 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 1174 | LYS | 1 | 0.888 | 0.935 | 39.613 | -7.051 | -7.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 1175 | LYS | 1 | 0.780 | 0.894 | 35.301 | -9.009 | -9.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 1176 | ILE | 0 | 0.003 | 0.017 | 34.817 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 1177 | LEU | 0 | -0.020 | -0.005 | 39.013 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 1178 | GLY | 0 | 0.041 | 0.027 | 42.461 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 1179 | ASN | 0 | -0.015 | -0.026 | 44.969 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 1180 | LYS | 1 | 0.936 | 0.986 | 44.915 | -7.375 | -7.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 1181 | ALA | 0 | 0.023 | 0.013 | 44.033 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 1182 | THR | 0 | -0.101 | -0.043 | 44.134 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 1183 | PHE | 0 | 0.056 | 0.013 | 40.310 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 1184 | SER | 0 | 0.032 | 0.029 | 40.762 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 1185 | PRO | 0 | -0.005 | -0.032 | 37.826 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 1186 | ILE | 0 | -0.003 | 0.028 | 33.231 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 1187 | VAL | 0 | 0.012 | 0.003 | 35.444 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 1188 | THR | 0 | -0.026 | -0.007 | 30.772 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 1189 | LEU | 0 | 0.010 | 0.008 | 34.118 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 1190 | GLU | -1 | -0.751 | -0.851 | 28.670 | 11.120 | 11.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 1191 | PRO | 0 | -0.022 | -0.014 | 30.065 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 1192 | ARG | 1 | 0.824 | 0.894 | 26.843 | -11.529 | -11.529 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 1193 | ARG | 1 | 0.896 | 0.955 | 32.137 | -9.303 | -9.303 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 1194 | ARG | 1 | 0.905 | 0.968 | 29.591 | -10.083 | -10.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 1195 | LYS | 1 | 0.971 | 0.985 | 36.304 | -7.277 | -7.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 1196 | PHE | 0 | -0.001 | 0.000 | 38.016 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 1197 | HIS | 0 | -0.053 | -0.039 | 42.461 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 1198 | LYS | 1 | 0.858 | 0.923 | 45.791 | -6.524 | -6.524 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 1199 | PRO | 0 | -0.005 | 0.000 | 45.955 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 1200 | ILE | 0 | -0.011 | 0.004 | 41.807 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 1201 | THR | 0 | 0.029 | 0.008 | 45.031 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 1202 | MET | 0 | -0.031 | -0.004 | 39.827 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 1203 | THR | 0 | 0.026 | 0.009 | 44.064 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 1204 | ILE | 0 | -0.012 | -0.012 | 41.067 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 1205 | PRO | 0 | 0.031 | 0.011 | 43.104 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 1206 | VAL | 0 | 0.016 | 0.013 | 45.198 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 1207 | PRO | 0 | -0.040 | -0.010 | 44.983 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 1208 | LYS | 1 | 0.907 | 0.945 | 44.949 | -7.355 | -7.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 1209 | ALA | 0 | -0.033 | -0.025 | 46.963 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 1210 | SER | 0 | -0.018 | -0.019 | 49.269 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 1220 | GLY | 0 | -0.001 | -0.022 | 51.083 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 1221 | ASP | -1 | -0.920 | -0.945 | 52.821 | 5.842 | 5.842 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 1222 | ALA | 0 | 0.030 | 0.007 | 53.420 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 1223 | PRO | 0 | -0.009 | -0.006 | 53.792 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 1224 | THR | 0 | -0.060 | -0.060 | 51.576 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 1225 | LEU | 0 | -0.042 | -0.002 | 47.631 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 1226 | ARG | 1 | 0.830 | 0.892 | 46.450 | -6.637 | -6.637 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 1227 | LEU | 0 | -0.011 | -0.009 | 43.189 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 1228 | LEU | 0 | -0.010 | 0.005 | 40.523 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 1229 | CYS | 0 | -0.039 | -0.031 | 39.137 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 1230 | SER | 0 | 0.072 | 0.045 | 33.585 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 1231 | ILE | 0 | 0.028 | 0.006 | 35.246 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 1232 | THR | 0 | -0.048 | -0.028 | 30.800 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 1233 | GLY | 0 | 0.025 | 0.006 | 29.816 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 1234 | GLY | 0 | -0.007 | -0.001 | 25.826 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 1235 | THR | 0 | 0.040 | 0.003 | 20.718 | -0.370 | -0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 1236 | THR | 0 | -0.041 | -0.009 | 24.080 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 1237 | PRO | 0 | 0.073 | 0.021 | 26.018 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 1238 | ALA | 0 | -0.065 | -0.006 | 28.376 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 1239 | GLN | 0 | -0.039 | -0.031 | 31.770 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 1240 | TRP | 0 | -0.080 | -0.033 | 33.927 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 1241 | GLU | -1 | -0.829 | -0.923 | 37.649 | 7.635 | 7.635 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 1242 | ASP | -1 | -0.772 | -0.850 | 41.206 | 6.898 | 6.898 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 1243 | ILE | 0 | -0.001 | 0.005 | 43.084 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 1244 | THR | 0 | 0.013 | -0.013 | 45.830 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 1245 | GLY | 0 | -0.035 | -0.010 | 48.798 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 1246 | THR | 0 | -0.025 | -0.017 | 47.814 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 1247 | THR | 0 | -0.067 | -0.039 | 46.591 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 1248 | PRO | 0 | -0.004 | -0.003 | 49.584 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 1249 | LEU | 0 | 0.008 | 0.012 | 48.596 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 1250 | THR | 0 | -0.038 | -0.027 | 51.735 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 1251 | PHE | 0 | 0.019 | 0.023 | 51.496 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 1252 | VAL | 0 | 0.018 | 0.000 | 52.630 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 1253 | ASN | 0 | 0.014 | 0.011 | 52.042 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 1254 | GLU | -1 | -0.876 | -0.935 | 50.974 | 6.210 | 6.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 1255 | CYS | 0 | -0.119 | -0.047 | 47.960 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 1256 | VAL | 0 | 0.031 | 0.014 | 47.543 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 1257 | SER | 0 | -0.046 | -0.019 | 47.412 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 1258 | PHE | 0 | 0.056 | 0.010 | 42.654 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 1259 | THR | 0 | -0.013 | -0.003 | 46.668 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 1260 | THR | 0 | 0.039 | 0.019 | 41.248 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 1261 | ASN | 0 | 0.022 | 0.009 | 43.979 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 1262 | VAL | 0 | -0.017 | -0.019 | 38.752 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 1263 | SER | 0 | -0.019 | -0.005 | 34.702 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 1264 | ALA | 0 | -0.014 | -0.016 | 35.189 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 1265 | ARG | 1 | 0.884 | 0.937 | 27.963 | -10.779 | -10.779 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 1266 | PHE | 0 | 0.043 | 0.000 | 35.686 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 1267 | TRP | 0 | -0.027 | -0.020 | 36.517 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 1268 | LEU | 0 | 0.053 | 0.039 | 40.018 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 1269 | ILE | 0 | -0.001 | -0.009 | 42.342 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 1270 | ASP | -1 | -0.768 | -0.821 | 44.475 | 6.312 | 6.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 1271 | CYS | 0 | -0.031 | -0.020 | 46.649 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 1272 | ARG | 1 | 0.920 | 0.945 | 48.777 | -6.476 | -6.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 1273 | GLN | 0 | -0.032 | -0.010 | 48.929 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 1274 | ILE | 0 | 0.087 | 0.051 | 48.571 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 1275 | GLN | 0 | 0.024 | 0.022 | 48.086 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 1276 | GLU | -1 | -0.863 | -0.917 | 45.319 | 7.160 | 7.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 1277 | SER | 0 | -0.025 | -0.033 | 43.962 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 1278 | VAL | 0 | 0.061 | 0.029 | 39.592 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 1279 | THR | 0 | 0.010 | 0.010 | 39.722 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 1280 | PHE | 0 | 0.015 | -0.018 | 39.643 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 1281 | ALA | 0 | 0.038 | 0.016 | 38.446 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 1282 | SER | 0 | -0.017 | -0.024 | 35.607 | 0.366 | 0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 1283 | GLN | 0 | -0.066 | -0.031 | 34.724 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 1284 | VAL | 0 | 0.017 | 0.001 | 34.662 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 1285 | TYR | 0 | -0.031 | -0.040 | 29.974 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 1286 | ARG | 1 | 0.872 | 0.920 | 29.916 | -9.883 | -9.883 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 1287 | GLU | -1 | -0.785 | -0.865 | 28.933 | 11.045 | 11.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 1288 | ILE | 0 | -0.042 | -0.027 | 29.418 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 1289 | ILE | 0 | 0.006 | 0.024 | 26.088 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 1290 | CYS | 0 | -0.068 | -0.010 | 24.776 | 0.548 | 0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 1291 | VAL | 0 | 0.023 | 0.015 | 21.177 | -0.438 | -0.438 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 1292 | PRO | 0 | -0.040 | 0.001 | 23.622 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 1293 | TYR | 0 | -0.031 | -0.055 | 17.846 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 1294 | MET | 0 | -0.064 | -0.017 | 22.890 | -0.616 | -0.616 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 1295 | ALA | 0 | 0.011 | 0.001 | 21.218 | 0.747 | 0.747 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 1296 | LYS | 1 | 0.804 | 0.876 | 21.452 | -13.901 | -13.901 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 1297 | PHE | 0 | 0.030 | 0.010 | 22.075 | 0.584 | 0.584 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 1298 | VAL | 0 | -0.028 | -0.018 | 21.017 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 1299 | VAL | 0 | 0.009 | 0.001 | 23.838 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 1300 | PHE | 0 | 0.046 | 0.021 | 20.663 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 1301 | ALA | 0 | 0.005 | -0.005 | 25.298 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 1302 | LYS | 1 | 0.928 | 0.979 | 26.539 | -10.993 | -10.993 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 1303 | SER | 0 | -0.023 | -0.032 | 28.999 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 1304 | HIS | 0 | -0.039 | -0.023 | 32.158 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 1305 | ASP | -1 | -0.763 | -0.900 | 33.213 | 8.176 | 8.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 1306 | PRO | 0 | -0.037 | -0.014 | 36.972 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 1307 | ILE | 0 | -0.042 | -0.013 | 39.068 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 1308 | GLU | -1 | -0.776 | -0.872 | 33.690 | 9.192 | 9.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 1309 | ALA | 0 | -0.006 | -0.007 | 32.318 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 1310 | ARG | 1 | 0.774 | 0.872 | 27.750 | -10.084 | -10.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 1311 | LEU | 0 | 0.015 | 0.000 | 27.812 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 1312 | ARG | 1 | 0.844 | 0.908 | 20.154 | -13.824 | -13.824 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 1313 | CYS | 0 | -0.036 | 0.002 | 24.005 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 1314 | PHE | 0 | 0.037 | 0.010 | 17.994 | 0.621 | 0.621 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 1315 | CYS | 0 | -0.039 | -0.010 | 20.345 | -0.641 | -0.641 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 1316 | MET | 0 | 0.007 | 0.016 | 14.123 | 0.369 | 0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 1317 | THR | 0 | 0.062 | 0.037 | 14.991 | -0.764 | -0.764 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 1318 | ASP | -1 | -0.777 | -0.856 | 16.044 | 15.955 | 15.955 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 1319 | ASP | -1 | -0.795 | -0.906 | 12.542 | 22.920 | 22.920 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 1320 | LYS | 1 | 0.816 | 0.913 | 14.273 | -15.160 | -15.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 1321 | VAL | 0 | 0.002 | 0.005 | 8.059 | 0.490 | 0.490 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 1322 | ASP | -1 | -0.781 | -0.862 | 9.366 | 29.272 | 29.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 1323 | LYS | 1 | 0.736 | 0.844 | 9.298 | -24.363 | -24.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 1324 | THR | 0 | 0.050 | 0.009 | 11.782 | -0.772 | -0.772 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 1325 | LEU | 0 | -0.035 | -0.021 | 14.571 | -1.015 | -1.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 1326 | GLU | -1 | -0.790 | -0.871 | 14.110 | 18.640 | 18.640 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 1327 | GLN | 0 | -0.075 | -0.026 | 13.356 | 0.744 | 0.744 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 1328 | GLN | 0 | -0.018 | -0.012 | 16.134 | -0.634 | -0.634 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 1329 | GLU | -1 | -0.761 | -0.877 | 17.916 | 14.956 | 14.956 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 1330 | ASN | 0 | -0.047 | -0.036 | 21.636 | -0.587 | -0.587 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 1331 | PHE | 0 | -0.066 | -0.024 | 23.127 | -0.525 | -0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 1332 | ALA | 0 | 0.015 | 0.017 | 25.166 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 1333 | GLU | -1 | -0.797 | -0.868 | 22.847 | 12.859 | 12.859 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 1334 | VAL | 0 | -0.016 | -0.014 | 25.908 | -0.373 | -0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 1335 | ALA | 0 | -0.011 | -0.005 | 27.688 | -0.382 | -0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 1336 | ARG | 1 | 0.810 | 0.869 | 20.801 | -12.782 | -12.782 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 1337 | SER | 0 | -0.032 | -0.008 | 26.286 | -0.309 | -0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 1338 | ARG | 1 | 0.964 | 0.963 | 26.569 | -9.133 | -9.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 1339 | ASP | -1 | -0.791 | -0.857 | 24.261 | 13.254 | 13.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 1340 | VAL | 0 | -0.030 | -0.021 | 25.910 | -0.556 | -0.556 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 1341 | GLU | -1 | -0.798 | -0.877 | 25.801 | 11.437 | 11.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 1342 | VAL | 0 | -0.009 | 0.007 | 22.727 | -0.370 | -0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 1343 | LEU | 0 | -0.017 | -0.017 | 24.936 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 1344 | GLU | -1 | -0.800 | -0.916 | 18.228 | 17.723 | 17.723 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 1345 | GLY | 0 | 0.013 | 0.012 | 20.926 | -0.511 | -0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 1346 | LYS | 1 | 0.759 | 0.865 | 22.071 | -12.277 | -12.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 1347 | PRO | 0 | 0.013 | -0.001 | 24.748 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 1348 | ILE | 0 | -0.061 | -0.026 | 24.072 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 1349 | TYR | 0 | 0.009 | 0.002 | 27.648 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 1350 | VAL | 0 | -0.033 | -0.022 | 27.998 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 1351 | ASP | -1 | -0.828 | -0.909 | 31.299 | 8.521 | 8.521 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 1352 | CYS | 0 | -0.071 | -0.053 | 34.196 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 1353 | PHE | 0 | -0.005 | 0.019 | 36.065 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 1354 | GLY | 0 | 0.036 | 0.012 | 38.875 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 1355 | ASN | 0 | -0.033 | -0.044 | 40.763 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 1356 | LEU | 0 | 0.002 | 0.023 | 34.938 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 1357 | VAL | 0 | -0.001 | -0.005 | 38.333 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 1358 | PRO | 0 | 0.027 | 0.014 | 34.564 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 1359 | LEU | 0 | 0.007 | 0.020 | 34.893 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 1360 | THR | 0 | -0.053 | -0.043 | 34.904 | 0.321 | 0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 1361 | LYS | 1 | 0.868 | 0.912 | 33.560 | -9.719 | -9.719 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 1362 | SER | 0 | -0.004 | -0.028 | 37.782 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 1363 | GLY | 0 | 0.005 | 0.025 | 39.698 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 1364 | GLN | 0 | -0.029 | 0.000 | 32.768 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 1365 | HIS | 0 | 0.021 | 0.000 | 33.517 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 1366 | HIS | 0 | 0.028 | 0.019 | 29.872 | 0.514 | 0.514 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 1367 | ILE | 0 | -0.040 | -0.034 | 27.318 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 1368 | PHE | 0 | 0.002 | 0.013 | 21.569 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 1369 | SER | 0 | 0.027 | -0.006 | 22.036 | -0.669 | -0.669 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 1370 | PHE | 0 | -0.016 | 0.001 | 19.060 | 0.724 | 0.724 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 1371 | PHE | 0 | -0.007 | -0.017 | 16.394 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 1372 | ALA | 0 | 0.019 | 0.017 | 16.160 | 0.394 | 0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 1373 | PHE | 0 | -0.114 | -0.058 | 11.227 | 0.983 | 0.983 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 1374 | LYS | 1 | 0.947 | 0.995 | 10.975 | -17.621 | -17.621 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 1375 | GLU | -1 | -0.796 | -0.875 | 12.692 | 18.635 | 18.635 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 1376 | ASN | 0 | -0.081 | -0.055 | 14.635 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 1377 | ARG | 1 | 0.801 | 0.866 | 16.942 | -16.602 | -16.602 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 1378 | LEU | 0 | 0.000 | 0.002 | 20.136 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 1379 | PRO | 0 | 0.015 | 0.020 | 22.934 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 1380 | LEU | 0 | -0.007 | -0.018 | 25.386 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 1381 | PHE | 0 | 0.026 | 0.030 | 27.849 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 1382 | VAL | 0 | -0.024 | -0.012 | 31.624 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 1383 | LYS | 1 | 0.889 | 0.939 | 34.615 | -7.472 | -7.472 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 1384 | VAL | 0 | 0.056 | 0.026 | 37.908 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 1385 | ARG | 1 | 0.809 | 0.914 | 40.234 | -7.201 | -7.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 1386 | ASP | -1 | -0.798 | -0.888 | 42.984 | 6.445 | 6.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 1387 | THR | 0 | 0.006 | -0.002 | 44.622 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 1388 | THR | 0 | -0.066 | -0.049 | 45.652 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 1389 | GLN | 0 | -0.070 | -0.032 | 44.816 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 1390 | GLU | -1 | -0.847 | -0.929 | 41.249 | 7.583 | 7.583 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 1391 | PRO | 0 | 0.018 | 0.041 | 37.909 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 1392 | CYS | 0 | -0.065 | -0.038 | 37.310 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 1393 | GLY | 0 | 0.050 | 0.004 | 37.289 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 1394 | ARG | 1 | 0.854 | 0.924 | 35.708 | -8.281 | -8.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 1395 | LEU | 0 | 0.064 | 0.048 | 29.748 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 1396 | SER | 0 | -0.030 | -0.034 | 33.529 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 1397 | PHE | 0 | 0.049 | 0.022 | 26.824 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 1398 | MET | 0 | -0.022 | -0.016 | 30.713 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 1399 | LYS | 1 | 0.841 | 0.898 | 30.188 | -9.261 | -9.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 1400 | GLU | -1 | -0.826 | -0.907 | 31.414 | 9.519 | 9.519 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 1401 | PRO | 0 | 0.015 | 0.024 | 34.329 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 1409 | HIS | 0 | 0.022 | -0.007 | 37.899 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 1410 | GLN | 0 | -0.026 | -0.001 | 35.822 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 1411 | ALA | 0 | 0.018 | 0.014 | 33.743 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 1412 | ILE | 0 | -0.035 | -0.013 | 27.906 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 1413 | CYS | 0 | -0.050 | -0.018 | 28.781 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 1414 | ASN | 0 | -0.003 | -0.003 | 31.655 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 1415 | LEU | 0 | -0.027 | -0.006 | 28.025 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 1416 | ASN | 0 | 0.021 | 0.017 | 32.601 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 1417 | ILE | 0 | 0.015 | 0.011 | 31.026 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 1418 | THR | 0 | 0.021 | -0.005 | 33.629 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 1419 | LEU | 0 | 0.034 | 0.027 | 32.586 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 1420 | PRO | 0 | 0.003 | 0.016 | 30.410 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 1421 | ILE | 0 | 0.026 | 0.013 | 33.650 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 1422 | TYR | 0 | -0.011 | 0.020 | 34.774 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 1423 | THR | 0 | -0.003 | 0.002 | 36.411 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 1452 | GLU | -1 | -0.893 | -0.958 | 34.370 | 8.944 | 8.944 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 1453 | GLU | -1 | -0.878 | -0.957 | 33.669 | 8.504 | 8.504 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 1454 | ARG | 1 | 0.820 | 0.880 | 28.302 | -9.961 | -9.961 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 1455 | LEU | 0 | 0.005 | 0.006 | 28.705 | 0.425 | 0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 1456 | ALA | 0 | 0.036 | 0.017 | 29.401 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 1457 | TYR | 0 | -0.009 | -0.009 | 26.957 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 1458 | ILE | 0 | 0.004 | -0.001 | 24.327 | 0.372 | 0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 1459 | ALA | 0 | 0.000 | -0.005 | 25.474 | 0.557 | 0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 1460 | ASP | -1 | -0.842 | -0.903 | 26.621 | 10.412 | 10.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 1461 | HIS | 0 | -0.042 | -0.017 | 23.627 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 1462 | LEU | 0 | -0.008 | 0.011 | 20.885 | 0.825 | 0.825 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 1463 | GLY | 0 | 0.057 | 0.028 | 21.066 | 0.786 | 0.786 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 1464 | PHE | 0 | 0.002 | -0.030 | 19.093 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 1465 | SER | 0 | 0.023 | 0.007 | 16.638 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 1466 | TRP | 0 | -0.012 | 0.008 | 18.897 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 1467 | THR | 0 | -0.041 | -0.021 | 19.932 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 1468 | GLU | -1 | -0.911 | -0.937 | 14.054 | 20.832 | 20.832 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 1469 | LEU | 0 | 0.047 | 0.014 | 17.760 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 1470 | ALA | 0 | 0.014 | 0.009 | 19.906 | -0.386 | -0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 1471 | ARG | 1 | 0.816 | 0.874 | 18.312 | -16.385 | -16.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 1472 | GLU | -1 | -0.768 | -0.859 | 15.487 | 18.423 | 18.423 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 1473 | LEU | 0 | 0.011 | 0.008 | 19.240 | -0.352 | -0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 1474 | ASP | -1 | -0.820 | -0.881 | 22.109 | 12.967 | 12.967 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 1475 | PHE | 0 | 0.004 | 0.000 | 23.782 | -0.614 | -0.614 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 1476 | THR | 0 | -0.020 | -0.017 | 24.249 | 0.533 | 0.533 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 1477 | GLU | -1 | -0.786 | -0.888 | 22.058 | 14.703 | 14.703 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 1478 | GLU | -1 | -0.841 | -0.890 | 25.858 | 9.928 | 9.928 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 1479 | GLN | 0 | 0.079 | 0.043 | 28.248 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 1480 | ILE | 0 | 0.015 | 0.024 | 22.456 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 1481 | HIS | 0 | 0.003 | -0.007 | 25.094 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 1482 | GLN | 0 | -0.057 | -0.032 | 29.036 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 1483 | ILE | 0 | 0.043 | 0.033 | 28.041 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 1484 | ARG | 1 | 0.880 | 0.931 | 24.331 | -12.718 | -12.718 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 1485 | ILE | 0 | -0.057 | -0.028 | 30.054 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 1486 | GLU | -1 | -0.824 | -0.881 | 33.536 | 9.005 | 9.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 1487 | ASN | 0 | -0.033 | -0.007 | 31.612 | -0.389 | -0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 1488 | PRO | 0 | 0.041 | 0.022 | 31.789 | 0.426 | 0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 1489 | ASN | 0 | -0.086 | -0.059 | 30.079 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 1490 | SER | 0 | 0.025 | -0.011 | 30.114 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 1491 | LEU | 0 | -0.017 | -0.013 | 23.438 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 1492 | GLN | 0 | -0.010 | 0.009 | 27.018 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 1493 | ASP | -1 | -0.811 | -0.875 | 29.108 | 9.588 | 9.588 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 1494 | GLN | 0 | -0.033 | -0.036 | 27.116 | 0.419 | 0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 1495 | SER | 0 | -0.043 | -0.021 | 25.699 | 0.317 | 0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 1496 | HIS | 0 | -0.022 | -0.025 | 27.345 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 1497 | ALA | 0 | -0.019 | -0.002 | 30.812 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 1498 | LEU | 0 | -0.048 | -0.018 | 23.895 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 1499 | LEU | 0 | 0.004 | -0.002 | 25.481 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 1500 | LYS | 1 | 0.874 | 0.931 | 29.114 | -8.817 | -8.817 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 1501 | TYR | 0 | -0.047 | -0.058 | 30.904 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 1502 | TRP | 0 | -0.089 | -0.040 | 26.660 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 1503 | LEU | 0 | 0.022 | 0.008 | 30.073 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 1504 | GLU | -1 | -0.833 | -0.912 | 32.870 | 8.373 | 8.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 1505 | ARG | 1 | 0.685 | 0.830 | 26.544 | -11.266 | -11.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 1506 | ASP | -1 | -0.718 | -0.828 | 28.903 | 10.462 | 10.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 1507 | GLY | 0 | 0.036 | 0.024 | 32.529 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 1508 | LYS | 1 | 0.773 | 0.873 | 34.074 | -8.560 | -8.560 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 1509 | HIS | 0 | 0.000 | -0.018 | 30.479 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 1510 | ALA | 0 | -0.027 | 0.023 | 29.320 | 0.365 | 0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 1511 | THR | 0 | -0.016 | -0.015 | 28.657 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 1512 | ASP | -1 | -0.756 | -0.876 | 27.055 | 10.770 | 10.770 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 1513 | THR | 0 | -0.011 | -0.002 | 24.801 | 0.434 | 0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 1514 | ASN | 0 | -0.046 | -0.042 | 23.376 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 1515 | LEU | 0 | 0.045 | 0.032 | 22.661 | 0.529 | 0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 1516 | VAL | 0 | 0.026 | 0.006 | 20.618 | 0.690 | 0.690 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 1517 | GLU | -1 | -0.843 | -0.886 | 18.920 | 13.920 | 13.920 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | A | 1518 | CYS | 0 | -0.031 | -0.009 | 17.330 | 1.054 | 1.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | A | 1519 | LEU | 0 | 0.013 | -0.002 | 16.790 | 0.991 | 0.991 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | A | 1520 | THR | 0 | -0.029 | -0.026 | 14.238 | 0.875 | 0.875 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | A | 1521 | LYS | 1 | 0.731 | 0.865 | 12.167 | -18.748 | -18.748 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | A | 1522 | ILE | 0 | -0.058 | -0.025 | 11.967 | 1.760 | 1.760 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | A | 1523 | ASN | 0 | -0.065 | -0.031 | 10.435 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | A | 1524 | ARG | 1 | 0.772 | 0.845 | 12.556 | -16.262 | -16.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | A | 1525 | MET | 0 | 0.042 | 0.007 | 13.290 | -1.116 | -1.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | A | 1526 | ASP | -1 | -0.829 | -0.879 | 17.243 | 15.072 | 15.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | A | 1527 | ILE | 0 | 0.003 | 0.007 | 19.744 | -0.739 | -0.739 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | A | 1528 | VAL | 0 | -0.060 | -0.011 | 18.969 | -0.593 | -0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | A | 1529 | HIS | 0 | -0.081 | -0.030 | 21.032 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 |