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: 4L3YN
Calculation Name: 3DHU-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 3DHU
Chain ID: A
UniProt ID: F9USZ1
Base Structure: X-ray
Registration Date: 2023-09-26
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 | 422 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -8041957.893793 |
|---|---|
| FMO2-HF: Nuclear repulsion | 7874377.267095 |
| FMO2-HF: Total energy | -167580.626698 |
| FMO2-MP2: Total energy | -168074.263201 |
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:6:GLN)
Summations of interaction energy for
fragment #1(A:6:GLN)
| 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. |
| -53.382 | -50.392 | 26.934 | -12.955 | -16.968 | -0.015 |
Interaction energy analysis for fragmet #1(A:6:GLN)
| 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 | 8 | GLN | 0 | -0.032 | -0.023 | 3.002 | -3.625 | -0.538 | 0.037 | -1.407 | -1.717 | 0.000 |
| 4 | A | 9 | LEU | 0 | 0.119 | 0.069 | 2.829 | -0.680 | 0.424 | 0.303 | -0.369 | -1.038 | -0.001 |
| 5 | A | 10 | ARG | 1 | 0.724 | 0.853 | 5.346 | 1.308 | 1.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 11 | ASN | 0 | -0.088 | -0.060 | 7.799 | 0.780 | 0.780 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 12 | GLU | -1 | -0.885 | -0.935 | 6.535 | -2.974 | -2.974 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 13 | MET | 0 | -0.035 | -0.018 | 10.362 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 14 | ILE | 0 | 0.008 | 0.013 | 9.601 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 15 | TYR | 0 | 0.021 | -0.030 | 13.586 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 16 | SER | 0 | -0.057 | -0.017 | 16.974 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 17 | VAL | 0 | 0.002 | -0.006 | 18.856 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 18 | PHE | 0 | 0.023 | 0.011 | 22.197 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 19 | VAL | 0 | -0.005 | -0.007 | 24.373 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 20 | ARG | 1 | 0.771 | 0.882 | 26.756 | 0.480 | 0.480 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 21 | ASN | 0 | 0.036 | 0.022 | 28.838 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 22 | TYR | 0 | -0.040 | -0.033 | 24.798 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 23 | SER | 0 | -0.007 | -0.016 | 28.727 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 24 | GLU | -1 | -0.819 | -0.930 | 32.036 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 25 | ALA | 0 | -0.037 | -0.022 | 34.006 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 26 | GLY | 0 | 0.001 | 0.021 | 31.324 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 27 | ASN | 0 | -0.023 | -0.016 | 30.395 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 28 | PHE | 0 | 0.076 | 0.010 | 24.957 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 29 | ALA | 0 | 0.020 | 0.016 | 27.748 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 30 | GLY | 0 | -0.013 | -0.002 | 30.114 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 31 | VAL | 0 | -0.001 | 0.001 | 23.495 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 32 | THR | 0 | 0.000 | -0.027 | 25.841 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 33 | ALA | 0 | -0.042 | -0.016 | 26.866 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 34 | ASP | -1 | -0.793 | -0.866 | 26.863 | -0.488 | -0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 35 | LEU | 0 | -0.004 | 0.006 | 21.321 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 36 | GLN | 0 | -0.035 | -0.025 | 22.667 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 37 | ARG | 1 | 0.834 | 0.894 | 23.834 | 0.545 | 0.545 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 38 | ILE | 0 | -0.015 | 0.008 | 19.469 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 39 | LYS | 1 | 0.887 | 0.949 | 15.559 | 0.793 | 0.793 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 40 | ASP | -1 | -0.840 | -0.915 | 19.945 | -0.466 | -0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 41 | LEU | 0 | -0.084 | -0.029 | 20.730 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 42 | GLY | 0 | -0.017 | -0.021 | 18.445 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 43 | THR | 0 | -0.042 | -0.034 | 15.868 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 44 | ASP | -1 | -0.888 | -0.950 | 11.577 | -1.084 | -1.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 45 | ILE | 0 | -0.024 | -0.009 | 8.075 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 46 | LEU | 0 | 0.020 | 0.008 | 12.774 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 47 | TRP | 0 | -0.021 | -0.029 | 14.437 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 48 | LEU | 0 | -0.023 | -0.017 | 16.357 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 49 | LEU | 0 | -0.001 | 0.000 | 19.205 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 50 | PRO | 0 | -0.024 | -0.004 | 20.993 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 51 | ILE | 0 | 0.018 | 0.003 | 22.389 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 52 | ASN | 0 | -0.030 | -0.004 | 24.052 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 53 | PRO | 0 | -0.001 | -0.002 | 27.243 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 54 | ILE | 0 | 0.013 | 0.033 | 28.807 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 55 | GLY | 0 | 0.042 | 0.026 | 31.053 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 56 | GLU | -1 | -0.892 | -0.934 | 33.253 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 57 | VAL | 0 | -0.030 | -0.021 | 36.715 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 58 | ASN | 0 | -0.037 | -0.027 | 35.075 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 59 | ARG | 1 | 0.831 | 0.926 | 34.146 | 0.313 | 0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 60 | LYS | 1 | 0.806 | 0.913 | 30.112 | 0.436 | 0.436 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 61 | GLY | 0 | 0.013 | 0.003 | 33.952 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 62 | THR | 0 | -0.071 | -0.076 | 36.124 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 63 | LEU | 0 | -0.058 | -0.034 | 33.714 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 64 | GLY | 0 | 0.056 | 0.041 | 32.398 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 65 | SER | 0 | 0.044 | 0.021 | 26.498 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 66 | PRO | 0 | 0.004 | -0.007 | 24.705 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 67 | TYR | 0 | -0.058 | -0.054 | 19.658 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 68 | ALA | 0 | 0.015 | 0.009 | 24.642 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 69 | ILE | 0 | -0.001 | 0.006 | 23.201 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 70 | LYS | 1 | 0.804 | 0.884 | 27.527 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 71 | ASP | -1 | -0.815 | -0.931 | 29.140 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 72 | TYR | 0 | 0.016 | 0.007 | 23.284 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 73 | ARG | 1 | 0.826 | 0.919 | 24.620 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 74 | GLY | 0 | 0.026 | 0.026 | 26.891 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 75 | ILE | 0 | -0.026 | -0.025 | 26.319 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 76 | ASN | 0 | -0.005 | -0.001 | 28.568 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 77 | PRO | 0 | 0.017 | -0.005 | 30.368 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 78 | GLU | -1 | -0.793 | -0.866 | 31.670 | -0.409 | -0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 79 | TYR | 0 | -0.042 | -0.030 | 25.623 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 80 | GLY | 0 | 0.018 | 0.024 | 30.644 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 81 | THR | 0 | -0.039 | -0.055 | 31.917 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 82 | LEU | 0 | 0.062 | 0.013 | 26.392 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 83 | ALA | 0 | -0.003 | 0.010 | 28.128 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 84 | ASP | -1 | -0.851 | -0.901 | 29.164 | -0.337 | -0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 85 | PHE | 0 | 0.006 | 0.009 | 20.853 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 86 | LYS | 1 | 0.888 | 0.923 | 24.071 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 87 | ALA | 0 | -0.018 | -0.010 | 24.967 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 88 | LEU | 0 | -0.025 | -0.002 | 21.779 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 89 | THR | 0 | 0.042 | 0.002 | 20.288 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 90 | ASP | -1 | -0.875 | -0.906 | 20.576 | -0.432 | -0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 91 | ARG | 1 | 0.919 | 0.962 | 22.549 | 0.403 | 0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 92 | ALA | 0 | 0.026 | 0.005 | 18.843 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 93 | HIS | 1 | 0.832 | 0.891 | 15.544 | 0.717 | 0.717 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 94 | GLU | -1 | -0.972 | -0.975 | 19.070 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 95 | LEU | 0 | -0.082 | -0.030 | 20.608 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 96 | GLY | 0 | 0.003 | 0.006 | 16.579 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 97 | MET | 0 | -0.086 | -0.027 | 14.988 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 98 | LYS | 1 | 0.814 | 0.902 | 9.236 | 1.389 | 1.389 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 99 | VAL | 0 | -0.010 | -0.015 | 13.506 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 100 | MET | 0 | -0.033 | -0.007 | 9.483 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 101 | LEU | 0 | 0.012 | 0.009 | 14.736 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 102 | ASP | -1 | -0.680 | -0.823 | 15.866 | -1.354 | -1.354 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 103 | ILE | 0 | -0.043 | -0.011 | 15.809 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 104 | VAL | 0 | -0.003 | -0.002 | 17.534 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 105 | TYR | 0 | -0.003 | -0.028 | 18.277 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 106 | ASN | 0 | 0.013 | 0.016 | 20.305 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 107 | HIS | 0 | 0.030 | 0.034 | 21.698 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 108 | THR | 0 | 0.023 | 0.032 | 24.747 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 109 | SER | 0 | -0.024 | -0.036 | 27.544 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 110 | PRO | 0 | 0.001 | -0.011 | 30.774 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 111 | ASP | -1 | -0.761 | -0.846 | 33.860 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 112 | SER | 0 | 0.000 | -0.005 | 30.277 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 113 | VAL | 0 | 0.033 | 0.023 | 31.394 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 114 | LEU | 0 | -0.007 | 0.002 | 26.741 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 115 | ALA | 0 | 0.016 | 0.016 | 31.211 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 116 | THR | 0 | -0.089 | -0.063 | 33.324 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 117 | GLU | -1 | -0.946 | -0.975 | 34.259 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 118 | HIS | 1 | 0.751 | 0.869 | 31.863 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 119 | PRO | 0 | 0.060 | 0.036 | 32.503 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 120 | GLU | -1 | -0.834 | -0.911 | 32.799 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 121 | TRP | 0 | -0.016 | -0.005 | 28.392 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 122 | PHE | 0 | -0.004 | 0.002 | 28.480 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 123 | TYR | 0 | -0.073 | -0.034 | 25.621 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 124 | HIS | 0 | -0.034 | -0.034 | 31.039 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 125 | ASP | -1 | -0.848 | -0.913 | 34.781 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 126 | ALA | 0 | -0.035 | -0.027 | 36.909 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 127 | ASP | -1 | -0.950 | -0.968 | 40.506 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 128 | GLY | 0 | -0.054 | -0.019 | 39.353 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 129 | GLN | 0 | -0.088 | -0.040 | 38.449 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 130 | LEU | 0 | 0.044 | 0.027 | 32.778 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 131 | THR | 0 | -0.005 | -0.018 | 31.706 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 132 | ASN | 0 | -0.029 | -0.026 | 29.378 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 133 | LYS | 1 | 0.859 | 0.942 | 23.083 | 0.472 | 0.472 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 134 | VAL | 0 | -0.021 | 0.005 | 25.102 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 135 | GLY | 0 | 0.019 | 0.005 | 28.465 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 136 | ASP | -1 | -0.857 | -0.944 | 29.242 | -0.417 | -0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 137 | TRP | 0 | -0.014 | 0.012 | 22.061 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 138 | SER | 0 | 0.039 | 0.009 | 29.588 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 139 | ASP | -1 | -0.873 | -0.943 | 29.946 | -0.418 | -0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 140 | VAL | 0 | -0.045 | -0.014 | 26.545 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 141 | LYS | 1 | 0.807 | 0.894 | 29.045 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 142 | ASP | -1 | -0.763 | -0.879 | 26.216 | -0.444 | -0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 143 | LEU | 0 | -0.014 | -0.006 | 23.820 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 144 | ASP | -1 | -0.824 | -0.917 | 25.199 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 145 | TYR | 0 | -0.047 | -0.059 | 20.955 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 146 | GLY | 0 | -0.006 | 0.014 | 23.798 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 147 | HIS | 0 | -0.043 | -0.007 | 26.137 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 148 | HIS | 0 | -0.031 | -0.019 | 22.200 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 149 | GLU | -1 | -0.914 | -0.974 | 25.328 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 150 | LEU | 0 | 0.001 | 0.021 | 24.284 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 151 | TRP | 0 | -0.039 | -0.036 | 19.526 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 152 | GLN | 0 | -0.004 | -0.015 | 22.228 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 153 | TYR | 0 | 0.062 | 0.042 | 24.104 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 154 | GLN | 0 | 0.061 | 0.027 | 20.938 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 155 | ILE | 0 | 0.018 | 0.021 | 18.480 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 156 | ASP | -1 | -0.860 | -0.931 | 20.367 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 157 | THR | 0 | -0.045 | -0.022 | 22.192 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 158 | LEU | 0 | -0.004 | 0.010 | 16.112 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 159 | LEU | 0 | -0.045 | -0.015 | 18.367 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 160 | TYR | 0 | -0.051 | -0.013 | 20.210 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 161 | TRP | 0 | 0.025 | -0.003 | 19.538 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 162 | SER | 0 | 0.049 | 0.027 | 15.174 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 163 | GLN | 0 | -0.127 | -0.044 | 17.783 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 164 | PHE | 0 | -0.081 | -0.040 | 19.774 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 165 | VAL | 0 | -0.038 | -0.026 | 16.161 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 166 | ASP | -1 | -0.719 | -0.827 | 11.673 | -0.954 | -0.954 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 167 | GLY | 0 | 0.028 | 0.005 | 10.856 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 168 | TYR | 0 | -0.026 | -0.030 | 11.286 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 169 | ARG | 1 | 0.798 | 0.868 | 11.294 | 0.984 | 0.984 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 170 | CYS | 0 | -0.077 | -0.018 | 12.137 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 171 | ASP | -1 | -0.809 | -0.927 | 13.917 | -1.066 | -1.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 172 | VAL | 0 | -0.022 | -0.013 | 16.747 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 173 | ALA | 0 | 0.039 | 0.026 | 12.866 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 174 | PRO | 0 | -0.055 | -0.029 | 13.980 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 175 | LEU | 0 | -0.007 | 0.011 | 15.874 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 176 | VAL | 0 | -0.025 | 0.001 | 17.088 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 177 | PRO | 0 | 0.025 | 0.013 | 16.506 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 178 | LEU | 0 | 0.024 | 0.008 | 10.528 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 179 | ASP | -1 | -0.857 | -0.940 | 13.907 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 180 | PHE | 0 | 0.014 | 0.022 | 16.457 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 181 | TRP | 0 | 0.047 | 0.001 | 11.930 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 182 | LEU | 0 | -0.041 | -0.014 | 10.473 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 183 | GLU | -1 | -0.781 | -0.867 | 13.045 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 184 | ALA | 0 | 0.029 | 0.006 | 14.863 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 185 | ARG | 1 | 0.808 | 0.880 | 5.430 | 2.373 | 2.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 186 | LYS | 1 | 0.785 | 0.880 | 12.901 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 187 | GLN | 0 | -0.064 | -0.044 | 14.514 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 188 | VAL | 0 | 0.047 | 0.027 | 13.747 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 189 | ASN | 0 | -0.014 | -0.016 | 9.103 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 190 | ALA | 0 | -0.038 | -0.015 | 12.672 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 191 | LYS | 1 | 0.794 | 0.893 | 15.405 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 192 | TYR | 0 | -0.025 | -0.012 | 14.084 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 193 | PRO | 0 | 0.007 | 0.002 | 10.263 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 194 | GLU | -1 | -0.868 | -0.939 | 7.862 | -0.973 | -0.973 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 195 | THR | 0 | -0.042 | -0.007 | 7.912 | -0.445 | -0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 196 | LEU | 0 | -0.022 | -0.004 | 4.882 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 197 | TRP | 0 | -0.007 | -0.014 | 6.683 | 0.603 | 0.603 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 198 | LEU | 0 | -0.042 | -0.024 | 6.453 | -1.420 | -1.420 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 199 | ALA | 0 | 0.032 | 0.012 | 8.018 | 0.719 | 0.719 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 200 | GLU | -1 | -0.827 | -0.906 | 10.036 | -1.449 | -1.449 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 201 | SER | 0 | -0.012 | -0.033 | 11.131 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 202 | ALA | 0 | 0.012 | -0.003 | 12.990 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 203 | GLY | 0 | 0.042 | 0.025 | 16.029 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 204 | SER | 0 | 0.004 | -0.014 | 18.402 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 205 | GLY | 0 | 0.021 | 0.013 | 19.625 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 206 | PHE | 0 | 0.018 | 0.011 | 20.105 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 207 | ILE | 0 | -0.002 | 0.002 | 15.739 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 208 | GLU | -1 | -0.907 | -0.970 | 20.100 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 209 | GLU | -1 | -0.904 | -0.925 | 23.102 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 210 | LEU | 0 | -0.020 | -0.011 | 20.732 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 211 | ARG | 1 | 0.826 | 0.905 | 16.598 | 0.461 | 0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 212 | SER | 0 | -0.105 | -0.051 | 23.925 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 213 | GLN | 0 | -0.074 | -0.046 | 27.320 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 214 | GLY | 0 | -0.034 | -0.007 | 26.715 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 215 | TYR | 0 | -0.018 | -0.011 | 24.095 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 216 | THR | 0 | -0.025 | -0.017 | 18.401 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 217 | GLY | 0 | 0.100 | 0.035 | 18.538 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 218 | LEU | 0 | -0.085 | -0.011 | 12.997 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 219 | SER | 0 | -0.019 | -0.043 | 13.152 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 220 | ASP | -1 | -0.743 | -0.841 | 9.352 | -2.109 | -2.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 221 | SER | 0 | -0.003 | -0.012 | 8.227 | -0.518 | -0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 222 | GLU | -1 | -0.797 | -0.855 | 8.591 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 223 | LEU | 0 | 0.021 | 0.012 | 8.703 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 224 | TYR | 0 | -0.022 | -0.032 | 2.835 | -0.701 | -0.041 | 0.072 | -0.175 | -0.556 | -0.001 |
| 220 | A | 225 | GLN | 0 | -0.073 | -0.028 | 4.577 | 0.711 | 0.765 | -0.001 | -0.006 | -0.047 | 0.000 |
| 221 | A | 226 | ALA | 0 | -0.014 | -0.006 | 7.049 | 0.625 | 0.625 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 227 | PHE | 0 | -0.007 | -0.003 | 5.923 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 228 | ASP | -1 | -0.807 | -0.878 | 2.353 | -7.834 | -6.752 | 2.866 | -1.433 | -2.515 | 0.000 |
| 224 | A | 229 | MET | 0 | -0.024 | 0.000 | 1.857 | -16.151 | -18.938 | 9.638 | -3.227 | -3.623 | -0.056 |
| 225 | A | 230 | THR | 0 | -0.007 | -0.013 | 4.575 | 1.427 | 1.520 | -0.001 | -0.025 | -0.067 | 0.000 |
| 226 | A | 231 | TYR | 0 | 0.091 | 0.051 | 7.751 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 232 | ASP | -1 | -0.775 | -0.876 | 11.179 | -1.583 | -1.583 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 233 | TYR | 0 | -0.020 | -0.015 | 13.100 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 234 | ASP | -1 | -0.800 | -0.886 | 13.004 | -1.304 | -1.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 235 | VAL | 0 | -0.008 | -0.005 | 14.699 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 236 | PHE | 0 | -0.028 | -0.018 | 17.022 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 237 | GLY | 0 | 0.008 | 0.008 | 18.668 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 238 | ASP | -1 | -0.695 | -0.825 | 21.079 | -0.398 | -0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 239 | PHE | 0 | -0.030 | 0.008 | 19.809 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 240 | LYS | 1 | 0.928 | 0.979 | 21.847 | 0.747 | 0.747 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 241 | ASP | -1 | -0.807 | -0.878 | 24.526 | -0.379 | -0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 242 | TYR | 0 | -0.017 | -0.009 | 24.465 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 243 | TRP | 0 | -0.076 | -0.035 | 25.467 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 244 | GLN | 0 | -0.028 | -0.036 | 27.320 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 245 | GLY | 0 | -0.019 | 0.008 | 29.786 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 246 | ARG | 1 | 0.806 | 0.874 | 28.673 | 0.386 | 0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 247 | SER | 0 | -0.027 | -0.018 | 25.491 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 248 | THR | 0 | -0.021 | -0.037 | 27.949 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 249 | VAL | 0 | 0.011 | 0.010 | 25.308 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 250 | GLU | -1 | -0.836 | -0.911 | 24.759 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 251 | ARG | 1 | 0.812 | 0.881 | 24.249 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 252 | TYR | 0 | 0.060 | 0.032 | 18.148 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 253 | VAL | 0 | 0.019 | 0.002 | 20.353 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 254 | ASP | -1 | -0.814 | -0.861 | 20.037 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 255 | LEU | 0 | -0.007 | -0.009 | 19.340 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 256 | LEU | 0 | 0.001 | 0.008 | 15.291 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 257 | GLN | 0 | -0.081 | -0.046 | 15.370 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 258 | ARG | 1 | 0.779 | 0.848 | 16.152 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 259 | GLN | 0 | 0.003 | 0.009 | 11.774 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 260 | ASP | -1 | -0.793 | -0.840 | 11.474 | -0.481 | -0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 261 | ALA | 0 | -0.011 | 0.000 | 11.301 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 262 | THR | 0 | -0.063 | -0.034 | 11.826 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 263 | PHE | 0 | -0.013 | -0.014 | 6.512 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 264 | PRO | 0 | 0.034 | 0.021 | 5.014 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 265 | GLY | 0 | 0.048 | 0.025 | 6.342 | -0.355 | -0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 266 | ASN | 0 | -0.065 | -0.049 | 1.754 | -17.905 | -21.642 | 12.601 | -4.687 | -4.177 | 0.050 |
| 262 | A | 267 | TYR | 0 | -0.045 | -0.042 | 2.787 | -5.949 | -3.392 | 0.860 | -1.315 | -2.102 | -0.005 |
| 263 | A | 268 | VAL | 0 | -0.004 | -0.003 | 2.406 | 0.535 | 1.321 | 0.560 | -0.309 | -1.037 | -0.002 |
| 264 | A | 269 | LYS | 1 | 0.819 | 0.929 | 4.823 | 1.313 | 1.404 | -0.001 | -0.002 | -0.089 | 0.000 |
| 265 | A | 270 | MET | 0 | 0.006 | 0.018 | 7.716 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 271 | ARG | 1 | 0.781 | 0.880 | 9.911 | 2.064 | 2.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 272 | PHE | 0 | -0.035 | -0.035 | 13.057 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 273 | LEU | 0 | -0.018 | -0.018 | 16.363 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 274 | GLU | -1 | -0.754 | -0.859 | 19.744 | -0.630 | -0.630 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 275 | ASN | 0 | 0.017 | -0.003 | 17.386 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 276 | HIS | 1 | 0.873 | 0.926 | 18.520 | 1.040 | 1.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 277 | ASP | -1 | -0.805 | -0.876 | 21.293 | -0.752 | -0.752 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 278 | ASN | 0 | -0.085 | -0.061 | 20.819 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 279 | ALA | 0 | 0.055 | 0.033 | 23.632 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 280 | ARG | 1 | 0.782 | 0.873 | 24.805 | 0.561 | 0.561 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 281 | MET | 0 | 0.047 | 0.021 | 23.730 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 282 | MET | 0 | -0.051 | -0.010 | 25.429 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 283 | SER | 0 | -0.031 | -0.030 | 28.120 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 284 | LEU | 0 | -0.022 | -0.002 | 24.155 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 285 | MET | 0 | -0.089 | -0.011 | 24.526 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 286 | HIS | 0 | 0.020 | -0.001 | 29.937 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 287 | SER | 0 | -0.039 | -0.043 | 32.145 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 288 | LYS | 1 | 0.936 | 0.938 | 30.008 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 289 | ALA | 0 | 0.026 | 0.023 | 29.548 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 290 | GLU | -1 | -0.741 | -0.848 | 28.828 | -0.367 | -0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 291 | ALA | 0 | 0.056 | 0.025 | 26.238 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 292 | VAL | 0 | -0.002 | 0.004 | 24.834 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 293 | ASN | 0 | -0.023 | -0.006 | 24.192 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 294 | ASN | 0 | 0.010 | -0.025 | 22.615 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 295 | LEU | 0 | 0.014 | 0.005 | 20.557 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 296 | THR | 0 | 0.007 | -0.026 | 19.194 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 297 | TRP | 0 | -0.013 | -0.012 | 18.631 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 298 | ILE | 0 | -0.017 | 0.009 | 15.851 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 299 | PHE | 0 | 0.018 | 0.009 | 14.372 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 300 | MET | 0 | -0.023 | -0.009 | 14.114 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 301 | GLN | 0 | 0.023 | 0.019 | 13.630 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 302 | ARG | 1 | 0.765 | 0.855 | 8.371 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 303 | GLY | 0 | 0.003 | 0.003 | 7.690 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 304 | ILE | 0 | 0.001 | 0.007 | 7.856 | 0.300 | 0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 305 | PRO | 0 | -0.011 | 0.008 | 9.658 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 306 | LEU | 0 | 0.010 | -0.003 | 13.468 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 307 | ILE | 0 | -0.050 | -0.026 | 15.306 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 308 | TYR | 0 | 0.034 | 0.010 | 18.846 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 309 | ASN | 0 | 0.060 | 0.026 | 20.827 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 310 | GLY | 0 | 0.047 | 0.022 | 23.850 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 311 | GLN | 0 | 0.029 | 0.026 | 20.030 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 312 | GLU | -1 | -0.703 | -0.831 | 23.816 | -0.638 | -0.638 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 313 | PHE | 0 | -0.045 | -0.031 | 25.574 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 314 | LEU | 0 | -0.039 | -0.040 | 27.969 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 315 | ALA | 0 | -0.007 | 0.009 | 27.834 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 316 | GLU | -1 | -0.892 | -0.951 | 29.137 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 317 | HIS | 0 | -0.056 | -0.043 | 30.979 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 318 | GLN | 0 | -0.022 | -0.006 | 25.669 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 319 | PRO | 0 | -0.064 | -0.029 | 27.099 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 320 | SER | 0 | 0.004 | -0.006 | 28.344 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 321 | LEU | 0 | 0.014 | -0.003 | 24.764 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 322 | PHE | 0 | -0.007 | -0.007 | 28.546 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 323 | ASP | -1 | -0.789 | -0.874 | 31.886 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 324 | ARG | 1 | 0.809 | 0.897 | 32.571 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 325 | ASP | -1 | -0.825 | -0.897 | 32.080 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 326 | THR | 0 | -0.044 | -0.012 | 32.230 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 327 | MET | 0 | -0.008 | 0.014 | 26.717 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 328 | VAL | 0 | -0.054 | -0.028 | 31.741 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 329 | ALA | 0 | 0.014 | -0.002 | 33.376 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 330 | ASP | -1 | -0.750 | -0.848 | 30.719 | -0.440 | -0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 331 | ARG | 1 | 0.880 | 0.944 | 30.314 | 0.404 | 0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 332 | HIS | 1 | 0.804 | 0.891 | 32.616 | 0.401 | 0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 333 | GLY | 0 | -0.014 | -0.006 | 33.387 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 334 | ASP | -1 | -0.822 | -0.899 | 28.790 | -0.452 | -0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 335 | VAL | 0 | -0.056 | -0.020 | 25.726 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 336 | THR | 0 | 0.057 | 0.016 | 24.903 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 337 | PRO | 0 | 0.002 | 0.002 | 24.544 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 338 | LEU | 0 | -0.052 | -0.006 | 23.824 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 339 | ILE | 0 | 0.035 | 0.016 | 19.708 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 340 | GLN | 0 | 0.002 | -0.007 | 20.226 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 341 | LYS | 1 | 0.780 | 0.888 | 20.872 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 342 | LEU | 0 | 0.001 | -0.001 | 18.974 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 343 | VAL | 0 | 0.045 | 0.026 | 15.688 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 344 | THR | 0 | -0.081 | -0.049 | 16.538 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 345 | ILE | 0 | -0.052 | -0.023 | 18.083 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 346 | LYS | 1 | 0.809 | 0.915 | 10.783 | 1.672 | 1.672 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 347 | GLN | 0 | 0.050 | 0.026 | 12.633 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 348 | LEU | 0 | -0.031 | 0.003 | 13.239 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 349 | PRO | 0 | -0.010 | -0.032 | 11.718 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 350 | LEU | 0 | -0.013 | -0.004 | 12.014 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 351 | LEU | 0 | 0.023 | 0.026 | 11.612 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 352 | ARG | 1 | 0.893 | 0.938 | 6.612 | -0.798 | -0.798 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 353 | ALA | 0 | -0.064 | -0.015 | 9.020 | 0.480 | 0.480 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 354 | ALA | 0 | 0.014 | 0.004 | 10.858 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 355 | ASP | -1 | -0.849 | -0.907 | 12.012 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 356 | TYR | 0 | 0.025 | 0.014 | 13.052 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 357 | GLN | 0 | -0.049 | -0.027 | 15.046 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 358 | LEU | 0 | 0.033 | 0.022 | 16.250 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 359 | ALA | 0 | -0.010 | -0.004 | 19.588 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 360 | VAL | 0 | 0.034 | 0.028 | 23.414 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 361 | VAL | 0 | -0.057 | -0.032 | 26.557 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 362 | GLU | -1 | -0.741 | -0.878 | 29.379 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 363 | GLU | -1 | -0.855 | -0.919 | 31.741 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 364 | GLY | 0 | 0.041 | 0.034 | 29.920 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 365 | ILE | 0 | -0.042 | -0.018 | 27.183 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 366 | VAL | 0 | 0.018 | 0.017 | 21.576 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 367 | LYS | 1 | 0.912 | 0.954 | 23.399 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 368 | ILE | 0 | 0.049 | 0.039 | 16.606 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 369 | THR | 0 | -0.082 | -0.045 | 18.484 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 370 | TYR | 0 | 0.016 | 0.010 | 11.601 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 371 | ARG | 1 | 0.862 | 0.916 | 16.345 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 372 | ALA | 0 | 0.027 | -0.002 | 15.137 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 373 | ALA | 0 | -0.022 | -0.014 | 17.176 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 374 | GLY | 0 | 0.040 | 0.037 | 19.172 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 375 | GLU | -1 | -0.855 | -0.881 | 19.981 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 376 | ALA | 0 | 0.002 | -0.006 | 19.803 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 377 | LEU | 0 | 0.012 | 0.012 | 17.223 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 378 | THR | 0 | -0.054 | -0.020 | 19.523 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 379 | ALA | 0 | 0.033 | 0.010 | 20.325 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 380 | TRP | 0 | 0.007 | 0.007 | 22.253 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 381 | ILE | 0 | 0.028 | -0.001 | 20.459 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 382 | PRO | 0 | -0.004 | 0.022 | 24.994 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 383 | LEU | 0 | -0.010 | -0.013 | 22.830 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 384 | LYS | 1 | 0.811 | 0.915 | 26.984 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 385 | GLY | 0 | -0.004 | 0.012 | 30.395 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 386 | GLN | 0 | -0.029 | -0.028 | 29.732 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 387 | VAL | 0 | -0.002 | 0.001 | 33.050 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 388 | THR | 0 | -0.031 | -0.033 | 33.635 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 389 | ALA | 0 | -0.014 | 0.002 | 35.015 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 390 | VAL | 0 | 0.016 | 0.003 | 30.049 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 391 | ALA | 0 | -0.024 | -0.020 | 31.960 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 392 | THR | 0 | -0.024 | -0.021 | 29.931 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 393 | LYS | 1 | 0.914 | 0.944 | 29.256 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 394 | LEU | 0 | -0.017 | 0.021 | 27.786 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 395 | ALA | 0 | 0.020 | 0.014 | 31.495 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 396 | ALA | 0 | 0.019 | 0.008 | 34.708 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 397 | GLY | 0 | -0.006 | 0.002 | 36.981 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 398 | SER | 0 | -0.036 | -0.041 | 35.471 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 399 | TYR | 0 | -0.076 | -0.061 | 29.557 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 400 | GLN | 0 | -0.043 | -0.027 | 27.040 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 401 | ASN | 0 | 0.028 | 0.018 | 26.826 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 402 | LEU | 0 | 0.026 | -0.009 | 21.550 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 403 | LEU | 0 | -0.002 | 0.007 | 23.490 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 404 | THR | 0 | -0.016 | -0.030 | 25.406 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 405 | ASP | -1 | -0.822 | -0.880 | 26.905 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 406 | GLY | 0 | 0.016 | 0.021 | 29.544 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 407 | PRO | 0 | -0.029 | -0.016 | 31.950 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 408 | THR | 0 | 0.001 | -0.006 | 30.989 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 409 | GLU | -1 | -0.841 | -0.897 | 33.633 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 410 | VAL | 0 | -0.042 | -0.005 | 32.364 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 411 | VAL | 0 | 0.003 | -0.019 | 35.408 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 412 | ASP | -1 | -0.912 | -0.952 | 38.178 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 413 | GLY | 0 | -0.027 | -0.004 | 35.434 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 414 | LYS | 1 | 0.798 | 0.882 | 34.574 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 415 | LEU | 0 | 0.052 | 0.035 | 30.172 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 416 | THR | 0 | -0.011 | 0.000 | 33.938 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 417 | VAL | 0 | -0.029 | -0.012 | 29.650 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 418 | ASP | -1 | -0.869 | -0.944 | 32.306 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 419 | GLY | 0 | 0.042 | 0.034 | 32.626 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 420 | GLN | 0 | -0.096 | -0.065 | 29.205 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 421 | PRO | 0 | 0.005 | -0.003 | 24.546 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 422 | VAL | 0 | -0.021 | 0.004 | 26.265 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 423 | LEU | 0 | -0.004 | -0.002 | 20.788 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 424 | ILE | 0 | 0.029 | 0.017 | 23.914 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 425 | LYS | 1 | 0.828 | 0.895 | 19.861 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 426 | TYR | 0 | -0.068 | -0.046 | 23.511 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 427 | VAL | 0 | -0.012 | -0.028 | 23.904 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |