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: QN9YY
Calculation Name: 2C08-A-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2C08
Chain ID: A
UniProt ID: O35179
Base Structure: X-ray
Registration Date: 2025-07-11
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 | OptHSide |
| 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 | 394 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2010049.847124 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1926268.104642 |
| FMO2-HF: Total energy | -83781.742482 |
| FMO2-MP2: Total energy | -84022.397134 |
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:25:GLU)
Summations of interaction energy for
fragment #1(A:25: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. |
| -17.851 | -14.887 | 3.35 | -2.841 | -3.474 | 0.05 |
Interaction energy analysis for fragmet #1(A:25: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]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 4 | A | 27 | THR | 0 | -0.023 | 0.021 | 3.816 | 1.713 | 3.752 | -0.024 | -1.228 | -0.788 | 0.001 |
| 5 | A | 27 | THR | 0 | -0.017 | 0.062 | 7.748 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 28 | LYS | 0 | -0.016 | -0.134 | 6.838 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 28 | LYS | 1 | 0.808 | 1.050 | 2.357 | -20.880 | -19.989 | 3.375 | -1.609 | -2.657 | 0.049 |
| 8 | A | 29 | LEU | 0 | 0.158 | -0.081 | 8.106 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 29 | LEU | 0 | -0.091 | 0.097 | 10.115 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 30 | ASP | 0 | 0.052 | -0.085 | 11.612 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 30 | ASP | -1 | -0.821 | -0.785 | 15.538 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 31 | ASP | 0 | 0.098 | -0.110 | 14.300 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 31 | ASP | -1 | -0.995 | -0.857 | 14.112 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 32 | ASP | 0 | 0.075 | -0.111 | 15.650 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 32 | ASP | -1 | -0.972 | -0.841 | 19.124 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 33 | PHE | 0 | 0.152 | -0.053 | 16.152 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 33 | PHE | 0 | -0.117 | 0.066 | 14.670 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 34 | LYS | 0 | 0.101 | -0.088 | 13.855 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 34 | LYS | 1 | 0.760 | 1.021 | 9.511 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 35 | GLU | 0 | 0.077 | -0.105 | 15.035 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 35 | GLU | -1 | -0.870 | -0.767 | 18.667 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 36 | MET | 0 | 0.086 | -0.121 | 18.330 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 36 | MET | 0 | -0.093 | 0.130 | 19.537 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 37 | GLU | 0 | 0.156 | -0.083 | 16.744 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 37 | GLU | -1 | -1.001 | -0.847 | 13.842 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 38 | ARG | 0 | 0.114 | -0.087 | 17.679 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 38 | ARG | 1 | 0.711 | 0.960 | 17.319 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 39 | LYS | 0 | 0.022 | -0.143 | 18.761 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 39 | LYS | 1 | 0.876 | 1.088 | 22.339 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 40 | VAL | 0 | 0.080 | -0.089 | 21.570 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 40 | VAL | 0 | -0.036 | 0.135 | 20.708 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 41 | ASP | 0 | 0.127 | -0.044 | 20.164 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 41 | ASP | -1 | -0.929 | -0.814 | 19.508 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 42 | VAL | 0 | 0.068 | -0.105 | 21.568 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 42 | VAL | 0 | -0.120 | 0.070 | 21.816 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 43 | THR | 0 | -0.015 | -0.121 | 23.892 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 43 | THR | 0 | -0.037 | 0.071 | 25.580 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 44 | SER | 0 | 0.066 | -0.045 | 25.135 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 44 | SER | 0 | -0.034 | 0.071 | 24.349 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 45 | ARG | 0 | 0.096 | -0.075 | 25.102 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 45 | ARG | 1 | 0.713 | 0.955 | 21.079 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 46 | ALA | 0 | 0.085 | -0.095 | 26.499 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 46 | ALA | 0 | -0.089 | 0.092 | 28.372 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 47 | VAL | 0 | 0.051 | -0.128 | 29.211 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 47 | VAL | 0 | -0.074 | 0.137 | 29.904 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 48 | MET | 0 | 0.168 | -0.072 | 29.794 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 48 | MET | 0 | -0.113 | 0.104 | 29.216 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 49 | GLU | 0 | 0.092 | -0.119 | 30.525 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | GLU | -1 | -0.925 | -0.786 | 30.395 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | ILE | 0 | 0.057 | -0.107 | 32.167 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 50 | ILE | 0 | -0.055 | 0.110 | 32.595 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 51 | MET | 0 | 0.138 | -0.090 | 34.338 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 51 | MET | 0 | -0.107 | 0.127 | 33.856 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 52 | THR | 0 | 0.002 | -0.097 | 34.940 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 52 | THR | 0 | -0.093 | 0.042 | 33.938 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 53 | LYS | 0 | 0.095 | -0.077 | 36.212 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 53 | LYS | 1 | 0.776 | 0.999 | 33.779 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 54 | THR | 0 | 0.023 | -0.096 | 38.070 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 54 | THR | 0 | -0.047 | 0.055 | 38.241 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 55 | ILE | 0 | 0.090 | -0.063 | 39.738 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 55 | ILE | 0 | -0.094 | 0.074 | 38.764 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 56 | GLU | 0 | -0.006 | -0.150 | 40.438 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 56 | GLU | -1 | -0.895 | -0.822 | 38.636 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 57 | TYR | 0 | 0.036 | -0.068 | 41.937 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 57 | TYR | 0 | -0.103 | 0.076 | 42.496 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 58 | LEU | 0 | 0.079 | -0.113 | 43.806 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 58 | LEU | 0 | -0.118 | 0.089 | 44.203 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 59 | GLN | 0 | 0.021 | -0.084 | 45.172 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 59 | GLN | 0 | -0.151 | 0.063 | 45.868 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 60 | PRO | 0 | 0.093 | -0.076 | 45.284 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 61 | ASN | 0 | 0.107 | 0.002 | 46.198 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 61 | ASN | 0 | -0.097 | 0.085 | 49.456 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 62 | PRO | 0 | 0.003 | -0.105 | 43.632 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 63 | ALA | 0 | 0.080 | 0.001 | 45.436 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 63 | ALA | 0 | -0.091 | 0.104 | 49.280 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 64 | SER | 0 | -0.051 | -0.122 | 47.840 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 64 | SER | 0 | -0.025 | 0.088 | 49.843 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 65 | ARG | 0 | 0.093 | -0.065 | 44.515 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 65 | ARG | 1 | 0.734 | 0.987 | 40.856 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 66 | ALA | 0 | 0.118 | -0.111 | 44.715 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 66 | ALA | 0 | -0.091 | 0.113 | 48.282 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 67 | LYS | 0 | -0.099 | -0.132 | 43.568 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 67 | LYS | 1 | 0.943 | 0.960 | 43.633 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 87 | PRO | 0 | 0.004 | -0.006 | 53.301 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 88 | GLN | 0 | 0.072 | -0.037 | 54.443 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 88 | GLN | 0 | -0.072 | 0.108 | 52.081 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 89 | ALA | 0 | 0.152 | -0.064 | 54.748 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 89 | ALA | 0 | -0.086 | 0.099 | 54.558 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 90 | GLU | 0 | -0.025 | -0.161 | 56.360 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | GLU | -1 | -0.864 | -0.800 | 55.141 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | ALA | 0 | 0.193 | -0.072 | 58.369 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 91 | ALA | 0 | -0.079 | 0.106 | 59.019 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 92 | LEU | 0 | 0.038 | -0.085 | 59.239 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 92 | LEU | 0 | -0.103 | 0.078 | 57.220 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 93 | LEU | 0 | 0.117 | -0.079 | 60.485 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 93 | LEU | 0 | -0.101 | 0.083 | 60.673 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 94 | ALA | 0 | 0.107 | -0.111 | 62.315 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 94 | ALA | 0 | -0.060 | 0.117 | 63.379 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 95 | GLU | 0 | 0.069 | -0.120 | 63.938 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 95 | GLU | -1 | -1.024 | -0.857 | 64.219 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 96 | ALA | 0 | 0.089 | -0.096 | 64.907 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 96 | ALA | 0 | -0.101 | 0.099 | 64.940 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 97 | MET | 0 | 0.019 | -0.127 | 66.488 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 97 | MET | 0 | -0.082 | 0.097 | 64.985 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 98 | LEU | 0 | 0.113 | -0.078 | 68.392 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 98 | LEU | 0 | -0.114 | 0.088 | 68.085 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 99 | LYS | 0 | 0.086 | -0.084 | 69.589 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 99 | LYS | 1 | 0.707 | 0.974 | 69.514 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 100 | PHE | 0 | 0.025 | -0.121 | 70.756 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 100 | PHE | 0 | -0.084 | 0.098 | 68.403 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 101 | GLY | 0 | 0.070 | -0.093 | 72.332 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 102 | ARG | 0 | 0.079 | 0.015 | 74.182 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 102 | ARG | 1 | 0.843 | 1.045 | 70.836 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 103 | GLU | 0 | 0.070 | -0.076 | 75.221 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 103 | GLU | -1 | -0.992 | -0.838 | 74.522 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 104 | LEU | 0 | 0.003 | -0.111 | 76.554 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 104 | LEU | 0 | -0.103 | 0.064 | 75.587 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 105 | GLY | 0 | -0.004 | -0.092 | 78.287 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 106 | ASP | 0 | 0.033 | -0.028 | 79.998 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 106 | ASP | -1 | -0.985 | -0.860 | 81.967 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 107 | ASP | 0 | 0.074 | -0.104 | 82.287 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 107 | ASP | -1 | -1.020 | -0.875 | 84.339 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 108 | CYS | 0 | 0.106 | -0.026 | 81.600 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 108 | CYS | 0 | -0.196 | 0.031 | 80.071 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 109 | ASN | 0 | 0.148 | -0.061 | 79.734 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 109 | ASN | 0 | -0.093 | 0.055 | 79.266 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 110 | PHE | 0 | 0.100 | -0.081 | 75.955 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 110 | PHE | 0 | -0.055 | 0.096 | 71.854 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 111 | GLY | 0 | 0.050 | -0.092 | 74.962 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 112 | PRO | 0 | 0.045 | 0.020 | 75.021 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 113 | ALA | 0 | 0.168 | 0.043 | 74.248 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 113 | ALA | 0 | -0.105 | 0.088 | 73.732 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 114 | LEU | 0 | -0.015 | -0.141 | 70.976 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 114 | LEU | 0 | -0.081 | 0.102 | 69.938 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 115 | GLY | 0 | 0.037 | -0.089 | 70.422 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 116 | GLU | 0 | 0.109 | 0.025 | 70.881 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 116 | GLU | -1 | -0.911 | -0.791 | 72.288 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 117 | VAL | 0 | 0.062 | -0.124 | 68.229 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 117 | VAL | 0 | -0.079 | 0.102 | 66.553 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 118 | GLY | 0 | 0.055 | -0.090 | 66.554 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 119 | GLU | 0 | 0.109 | 0.022 | 66.039 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 119 | GLU | -1 | -0.964 | -0.825 | 68.825 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 120 | ALA | 0 | 0.101 | -0.081 | 65.873 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 120 | ALA | 0 | -0.076 | 0.092 | 65.573 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 121 | MET | 0 | 0.072 | -0.112 | 62.351 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 121 | MET | 0 | -0.131 | 0.083 | 59.617 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 122 | ARG | 0 | 0.158 | -0.081 | 61.509 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 122 | ARG | 1 | 0.640 | 0.934 | 63.578 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 123 | GLU | 0 | 0.014 | -0.101 | 61.784 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 123 | GLU | -1 | -0.960 | -0.839 | 63.520 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 124 | LEU | 0 | 0.117 | -0.094 | 59.552 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 124 | LEU | 0 | -0.103 | 0.094 | 58.804 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 125 | SER | 0 | 0.085 | -0.067 | 57.679 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 125 | SER | 0 | -0.028 | 0.064 | 58.169 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 126 | GLU | 0 | 0.055 | -0.083 | 57.002 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 126 | GLU | -1 | -0.965 | -0.815 | 60.164 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 127 | VAL | 0 | 0.074 | -0.119 | 57.030 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 127 | VAL | 0 | -0.116 | 0.101 | 55.944 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 128 | LYS | 0 | 0.145 | -0.067 | 53.732 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 128 | LYS | 1 | 0.711 | 0.999 | 49.664 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 129 | ASP | 0 | 0.082 | -0.108 | 52.551 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 129 | ASP | -1 | -0.937 | -0.809 | 54.732 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 130 | SER | 0 | -0.018 | -0.107 | 52.503 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 130 | SER | 0 | -0.061 | 0.047 | 54.935 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 131 | LEU | 0 | 0.105 | -0.095 | 51.088 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 131 | LEU | 0 | -0.104 | 0.087 | 48.710 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 132 | ASP | 0 | 0.059 | -0.069 | 48.261 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 132 | ASP | -1 | -0.860 | -0.793 | 48.588 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 133 | MET | 0 | 0.078 | -0.111 | 47.693 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 133 | MET | 0 | -0.111 | 0.090 | 50.822 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 134 | GLU | 0 | 0.085 | -0.122 | 48.267 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 134 | GLU | -1 | -0.967 | -0.820 | 48.355 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 135 | VAL | 0 | 0.081 | -0.105 | 45.292 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 135 | VAL | 0 | -0.087 | 0.103 | 43.590 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 136 | LYS | 0 | 0.126 | -0.099 | 43.670 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 136 | LYS | 1 | 0.666 | 0.957 | 42.862 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 137 | GLN | 0 | 0.101 | -0.100 | 43.293 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 137 | GLN | 0 | -0.134 | 0.067 | 46.415 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 138 | ASN | 0 | -0.015 | -0.108 | 43.983 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 138 | ASN | 0 | -0.077 | 0.093 | 44.912 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 139 | PHE | 0 | 0.095 | -0.076 | 40.616 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 139 | PHE | 0 | -0.087 | 0.081 | 37.628 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 140 | ILE | 0 | 0.093 | -0.082 | 39.007 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 140 | ILE | 0 | -0.118 | 0.067 | 39.174 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 141 | ASP | 0 | 0.124 | -0.069 | 38.208 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 141 | ASP | -1 | -0.906 | -0.789 | 41.248 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 142 | PRO | 0 | 0.007 | -0.108 | 38.147 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 143 | LEU | 0 | 0.157 | 0.032 | 34.778 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 143 | LEU | 0 | -0.098 | 0.103 | 33.873 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 144 | GLN | 0 | 0.126 | -0.084 | 33.636 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 144 | GLN | 0 | -0.142 | 0.062 | 33.757 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 145 | ASN | 0 | 0.066 | -0.071 | 33.829 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 145 | ASN | 0 | -0.101 | 0.041 | 35.869 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 146 | LEU | 0 | 0.094 | -0.112 | 32.698 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 146 | LEU | 0 | -0.076 | 0.119 | 30.770 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 147 | HIS | 0 | 0.088 | -0.082 | 29.612 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 147 | HIS | 0 | -0.087 | 0.074 | 27.135 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 148 | ASP | 0 | 0.092 | -0.087 | 29.281 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 148 | ASP | -1 | -1.066 | -0.896 | 32.764 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 149 | LYS | 0 | -0.055 | -0.076 | 29.876 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 149 | LYS | 1 | 0.870 | 1.024 | 32.939 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 150 | ASP | 0 | 0.112 | -0.084 | 29.459 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 150 | ASP | -1 | -0.844 | -0.803 | 29.512 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 151 | LEU | 0 | 0.130 | -0.085 | 26.122 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 151 | LEU | 0 | -0.094 | 0.122 | 25.379 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 152 | ARG | 0 | 0.114 | -0.078 | 24.997 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 152 | ARG | 1 | 0.858 | 1.046 | 26.471 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 153 | GLU | 0 | 0.005 | -0.151 | 25.191 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 153 | GLU | -1 | -0.933 | -0.803 | 26.591 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 154 | ILE | 0 | 0.069 | -0.111 | 23.489 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 154 | ILE | 0 | -0.041 | 0.138 | 21.823 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 155 | GLN | 0 | 0.113 | -0.085 | 20.921 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 155 | GLN | 0 | -0.112 | 0.084 | 20.723 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 156 | HIS | 0 | 0.075 | -0.090 | 20.399 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 156 | HIS | 0 | -0.151 | 0.058 | 23.969 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 157 | HIS | 0 | 0.012 | -0.165 | 20.672 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 157 | HIS | 0 | -0.108 | 0.095 | 21.376 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 158 | LEU | 0 | 0.159 | -0.104 | 17.553 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 158 | LEU | 0 | -0.078 | 0.130 | 15.803 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 159 | LYS | 0 | 0.110 | -0.051 | 16.157 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 159 | LYS | 1 | 0.819 | 1.040 | 17.721 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 160 | LYS | 0 | 0.059 | -0.094 | 16.329 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 160 | LYS | 1 | 0.861 | 1.059 | 19.660 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 161 | LEU | 0 | 0.076 | -0.131 | 16.037 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 161 | LEU | 0 | -0.080 | 0.141 | 14.219 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 162 | GLU | 0 | 0.122 | -0.093 | 12.262 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 162 | GLU | -1 | -0.926 | -0.775 | 9.705 | -0.628 | -0.628 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 163 | GLY | 0 | -0.037 | -0.140 | 12.037 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 164 | ARG | 0 | 0.087 | -0.008 | 13.520 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 164 | ARG | 1 | 0.701 | 0.976 | 15.840 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 165 | ARG | 0 | 0.136 | -0.063 | 10.888 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 165 | ARG | 1 | 0.677 | 0.968 | 5.323 | 0.543 | 0.577 | -0.001 | -0.004 | -0.029 | 0.000 |
| 233 | A | 166 | LEU | 0 | 0.017 | -0.114 | 8.911 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 166 | LEU | 0 | -0.099 | 0.089 | 7.614 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 167 | ASP | 0 | 0.085 | -0.106 | 9.977 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 167 | ASP | -1 | -0.945 | -0.836 | 14.305 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 168 | PHE | 0 | 0.096 | -0.114 | 12.008 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 168 | PHE | 0 | -0.054 | 0.124 | 10.117 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 169 | ASP | 0 | 0.101 | -0.092 | 7.250 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 169 | ASP | -1 | -0.894 | -0.786 | 6.436 | 1.381 | 1.381 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 170 | TYR | 0 | 0.075 | -0.085 | 8.420 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 170 | TYR | 0 | -0.125 | 0.070 | 10.849 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 171 | LYS | 0 | 0.035 | -0.130 | 10.452 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 171 | LYS | 1 | 0.796 | 0.996 | 13.759 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 172 | LYS | 0 | 0.068 | -0.109 | 10.366 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 172 | LYS | 1 | 0.833 | 1.073 | 9.435 | -0.951 | -0.951 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 173 | LYS | 0 | 0.099 | -0.080 | 9.574 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 173 | LYS | 1 | 0.849 | 1.038 | 6.578 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 174 | ARG | 0 | -0.035 | -0.091 | 10.245 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 174 | ARG | 1 | 0.804 | 1.018 | 13.222 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 175 | GLN | 0 | 0.127 | -0.062 | 13.402 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 175 | GLN | 0 | -0.026 | 0.123 | 13.804 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 176 | GLY | 0 | -0.003 | -0.129 | 15.218 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 177 | LYS | 0 | 0.031 | 0.048 | 17.576 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 177 | LYS | 1 | 0.839 | 1.012 | 17.928 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 178 | ILE | 0 | 0.028 | -0.101 | 18.714 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 178 | ILE | 0 | -0.062 | 0.097 | 16.342 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 179 | PRO | 0 | 0.051 | -0.082 | 20.075 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 180 | ASP | 0 | 0.127 | 0.010 | 20.035 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 180 | ASP | -1 | -0.962 | -0.839 | 20.298 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 181 | GLU | 0 | 0.127 | -0.081 | 20.353 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 181 | GLU | -1 | -0.903 | -0.778 | 24.304 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 182 | GLU | 0 | 0.094 | -0.113 | 20.510 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 182 | GLU | -1 | -0.940 | -0.814 | 19.170 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 183 | LEU | 0 | 0.119 | -0.091 | 16.594 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 183 | LEU | 0 | -0.115 | 0.101 | 13.517 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 184 | ARG | 0 | 0.143 | -0.077 | 16.924 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 184 | ARG | 1 | 0.688 | 0.970 | 20.498 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 185 | GLN | 0 | 0.054 | -0.107 | 19.218 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 185 | GLN | 0 | -0.118 | 0.054 | 21.112 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 186 | ALA | 0 | 0.092 | -0.069 | 16.126 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 186 | ALA | 0 | -0.094 | 0.082 | 15.343 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 187 | LEU | 0 | 0.096 | -0.106 | 15.295 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 187 | LEU | 0 | -0.110 | 0.100 | 14.194 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 188 | GLU | 0 | 0.176 | -0.062 | 16.255 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 188 | GLU | -1 | -1.014 | -0.852 | 20.870 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 189 | LYS | 0 | 0.158 | -0.060 | 19.242 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 189 | LYS | 1 | 0.738 | 1.000 | 18.440 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 190 | PHE | 0 | 0.046 | -0.081 | 14.903 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 190 | PHE | 0 | -0.081 | 0.077 | 12.341 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 191 | ASP | 0 | 0.110 | -0.091 | 16.288 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 191 | ASP | -1 | -0.994 | -0.849 | 16.746 | 0.488 | 0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 192 | GLU | 0 | 0.175 | -0.052 | 18.203 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 192 | GLU | -1 | -0.930 | -0.826 | 21.258 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 193 | SER | 0 | 0.103 | -0.047 | 18.843 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 193 | SER | 0 | -0.102 | 0.018 | 17.988 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 194 | LYS | 0 | 0.085 | -0.088 | 17.217 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 194 | LYS | 1 | 0.680 | 0.962 | 15.012 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 195 | GLU | 0 | 0.079 | -0.118 | 18.092 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 195 | GLU | -1 | -1.022 | -0.854 | 21.595 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 196 | ILE | 0 | 0.078 | -0.074 | 21.680 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 196 | ILE | 0 | -0.124 | 0.066 | 22.235 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 197 | ALA | 0 | 0.114 | -0.061 | 19.556 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 197 | ALA | 0 | -0.066 | 0.073 | 19.002 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 198 | GLU | 0 | 0.080 | -0.145 | 20.710 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 198 | GLU | -1 | -0.903 | -0.778 | 18.908 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 199 | SER | 0 | 0.099 | -0.028 | 21.761 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 199 | SER | 0 | -0.091 | 0.051 | 25.700 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 200 | SER | 0 | 0.040 | -0.055 | 24.864 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 200 | SER | 0 | -0.049 | 0.060 | 23.854 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 201 | MET | 0 | 0.044 | -0.129 | 22.594 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 201 | MET | 0 | -0.085 | 0.072 | 18.081 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 202 | PHE | 0 | 0.132 | -0.041 | 24.050 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 202 | PHE | 0 | -0.127 | 0.078 | 25.175 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 203 | ASN | 0 | 0.048 | -0.089 | 26.073 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 203 | ASN | 0 | -0.162 | 0.015 | 28.208 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 204 | LEU | 0 | 0.157 | -0.049 | 27.654 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 204 | LEU | 0 | -0.125 | 0.068 | 26.178 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 205 | LEU | 0 | 0.030 | -0.140 | 26.371 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 205 | LEU | 0 | -0.130 | 0.073 | 23.167 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 206 | GLU | 0 | 0.053 | -0.099 | 27.708 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 206 | GLU | -1 | -0.998 | -0.839 | 29.927 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 207 | MET | 0 | 0.035 | -0.115 | 30.684 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 207 | MET | 0 | -0.085 | 0.126 | 32.434 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 208 | ASP | 0 | 0.156 | -0.127 | 32.504 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 208 | ASP | -1 | -0.995 | -0.842 | 31.001 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 209 | ILE | 0 | 0.040 | -0.113 | 33.551 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 209 | ILE | 0 | -0.041 | 0.102 | 36.085 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 210 | GLU | 0 | 0.122 | -0.119 | 36.267 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 210 | GLU | -1 | -0.965 | -0.814 | 35.952 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 211 | GLN | 0 | 0.034 | -0.086 | 34.328 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 211 | GLN | 0 | -0.061 | 0.097 | 32.246 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 212 | VAL | 0 | 0.095 | -0.110 | 35.752 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 212 | VAL | 0 | -0.080 | 0.101 | 36.014 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 213 | SER | 0 | 0.048 | -0.094 | 38.120 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 213 | SER | 0 | -0.041 | 0.090 | 40.303 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 214 | GLN | 0 | 0.063 | -0.084 | 39.001 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 214 | GLN | 0 | -0.106 | 0.073 | 35.781 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 215 | LEU | 0 | 0.066 | -0.095 | 39.053 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 215 | LEU | 0 | -0.107 | 0.081 | 36.229 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 216 | SER | 0 | 0.063 | -0.059 | 40.340 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 216 | SER | 0 | -0.048 | 0.051 | 43.130 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 217 | ALA | 0 | 0.093 | -0.088 | 43.200 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 217 | ALA | 0 | -0.068 | 0.108 | 43.473 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 218 | LEU | 0 | 0.092 | -0.077 | 42.889 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 218 | LEU | 0 | -0.135 | 0.070 | 41.059 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 219 | VAL | 0 | 0.135 | -0.096 | 44.212 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 219 | VAL | 0 | -0.114 | 0.081 | 43.421 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 220 | GLN | 0 | -0.005 | -0.115 | 45.996 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 220 | GLN | 0 | -0.078 | 0.068 | 47.183 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 221 | ALA | 0 | 0.214 | -0.028 | 47.909 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 221 | ALA | 0 | -0.096 | 0.096 | 47.600 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 222 | GLN | 0 | 0.051 | -0.106 | 48.077 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 222 | GLN | 0 | -0.132 | 0.062 | 45.006 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 223 | LEU | 0 | 0.108 | -0.084 | 49.411 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 223 | LEU | 0 | -0.111 | 0.082 | 50.628 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 224 | GLU | 0 | 0.075 | -0.131 | 51.848 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 224 | GLU | -1 | -0.891 | -0.769 | 53.269 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 225 | TYR | 0 | 0.110 | -0.079 | 52.870 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 225 | TYR | 0 | -0.130 | 0.083 | 52.215 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 226 | HIS | 0 | 0.098 | -0.094 | 53.466 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 226 | HIS | 0 | -0.121 | 0.069 | 50.204 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 227 | LYS | 0 | 0.020 | -0.118 | 55.058 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 227 | LYS | 1 | 0.800 | 0.998 | 55.241 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 228 | GLN | 0 | 0.148 | -0.048 | 57.618 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 228 | GLN | 0 | -0.065 | 0.115 | 58.204 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 229 | ALA | 0 | 0.100 | -0.102 | 58.019 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 229 | ALA | 0 | -0.089 | 0.097 | 57.434 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 230 | VAL | 0 | 0.082 | -0.103 | 59.006 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 230 | VAL | 0 | -0.103 | 0.088 | 58.395 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 231 | GLN | 0 | 0.065 | -0.112 | 60.835 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 231 | GLN | 0 | -0.095 | 0.093 | 62.379 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 232 | ILE | 0 | 0.081 | -0.088 | 62.870 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 232 | ILE | 0 | -0.037 | 0.127 | 62.026 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 233 | LEU | 0 | 0.064 | -0.147 | 63.144 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 233 | LEU | 0 | -0.077 | 0.119 | 60.089 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 234 | GLN | 0 | 0.158 | -0.036 | 64.401 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 234 | GLN | 0 | -0.098 | 0.091 | 65.197 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 235 | GLN | 0 | 0.097 | -0.095 | 66.599 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 235 | GLN | 0 | -0.113 | 0.085 | 68.017 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 236 | VAL | 0 | 0.045 | -0.120 | 67.917 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 236 | VAL | 0 | -0.053 | 0.111 | 66.652 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 237 | THR | 0 | 0.015 | -0.099 | 68.281 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 237 | THR | 0 | -0.082 | 0.037 | 66.836 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 238 | VAL | 0 | 0.059 | -0.089 | 69.429 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 238 | VAL | 0 | -0.091 | 0.097 | 70.778 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 239 | ARG | 0 | 0.137 | -0.062 | 72.333 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 239 | ARG | 1 | 0.771 | 0.998 | 72.682 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 240 | LEU | 0 | 0.016 | -0.132 | 72.321 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 240 | LEU | 0 | -0.088 | 0.091 | 69.706 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 241 | GLU | 0 | 0.137 | -0.079 | 73.211 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 241 | GLU | -1 | -0.931 | -0.805 | 73.161 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 242 | GLU | 0 | 0.045 | -0.151 | 74.870 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 242 | GLU | -1 | -0.978 | -0.822 | 77.154 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 243 | ARG | 0 | 0.127 | -0.065 | 76.854 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 243 | ARG | 1 | 0.808 | 1.017 | 76.660 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 244 | ILE | 0 | 0.029 | -0.120 | 77.153 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 244 | ILE | 0 | -0.138 | 0.069 | 73.958 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 245 | ARG | 0 | 0.039 | -0.084 | 78.399 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 245 | ARG | 1 | 0.725 | 0.964 | 76.885 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 246 | GLN | 0 | 0.032 | -0.101 | 80.955 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 246 | GLN | 0 | -0.142 | 0.070 | 81.978 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 247 | ALA | 0 | -0.105 | -0.162 | 82.378 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 247 | ALA | 0 | 0.054 | 0.046 | 81.574 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |