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: 4LM9N
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 | OptH |
| 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 | -2007835.039352 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1924056.982676 |
| FMO2-HF: Total energy | -83778.056676 |
| FMO2-MP2: Total energy | -84018.665812 |
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. |
| 1.008 | 2.691 | 0.002 | -0.633 | -1.05 | 0.003 |
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 | -0.001 | 0.032 | 3.816 | 1.392 | 3.363 | -0.024 | -1.181 | -0.765 | 0.001 |
| 5 | A | 27 | THR | 0 | 0.010 | 0.092 | 7.978 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 28 | LYS | 0 | -0.035 | -0.147 | 6.829 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 28 | LYS | 1 | 0.872 | 1.074 | 2.980 | -1.583 | -1.871 | 0.026 | 0.548 | -0.285 | 0.002 |
| 8 | A | 29 | LEU | 0 | 0.153 | -0.092 | 8.106 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 29 | LEU | 0 | -0.083 | 0.107 | 10.007 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 30 | ASP | 0 | 0.033 | -0.101 | 11.626 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 30 | ASP | -1 | -0.850 | -0.811 | 15.538 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 31 | ASP | 0 | 0.107 | -0.121 | 14.311 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 31 | ASP | -1 | -1.008 | -0.849 | 13.946 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 32 | ASP | 0 | 0.087 | -0.121 | 15.662 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 32 | ASP | -1 | -0.976 | -0.829 | 19.145 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 33 | PHE | 0 | 0.132 | -0.061 | 16.151 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 33 | PHE | 0 | -0.115 | 0.077 | 14.619 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 34 | LYS | 0 | 0.074 | -0.091 | 13.945 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 34 | LYS | 1 | 0.826 | 1.043 | 8.328 | 0.430 | 0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 35 | GLU | 0 | 0.101 | -0.092 | 15.052 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 35 | GLU | -1 | -0.854 | -0.766 | 18.614 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 36 | MET | 0 | 0.071 | -0.121 | 18.347 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 36 | MET | 0 | -0.087 | 0.130 | 19.610 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 37 | GLU | 0 | 0.124 | -0.118 | 16.772 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 37 | GLU | -1 | -1.016 | -0.853 | 14.376 | -0.289 | -0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 38 | ARG | 0 | 0.108 | -0.088 | 17.697 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 38 | ARG | 1 | 0.690 | 0.962 | 17.445 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 39 | LYS | 0 | 0.014 | -0.133 | 18.780 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 39 | LYS | 1 | 0.874 | 1.085 | 22.373 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 40 | VAL | 0 | 0.078 | -0.102 | 21.593 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 40 | VAL | 0 | -0.015 | 0.132 | 20.518 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 41 | ASP | 0 | 0.127 | -0.064 | 20.228 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 41 | ASP | -1 | -0.934 | -0.824 | 19.465 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 42 | VAL | 0 | 0.032 | -0.106 | 21.588 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 42 | VAL | 0 | -0.114 | 0.061 | 21.820 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 43 | THR | 0 | -0.013 | -0.111 | 23.912 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 43 | THR | 0 | -0.038 | 0.080 | 25.741 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 44 | SER | 0 | 0.113 | -0.037 | 25.159 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 44 | SER | 0 | -0.067 | 0.050 | 24.323 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 45 | ARG | 0 | 0.076 | -0.079 | 25.123 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 45 | ARG | 1 | 0.740 | 0.988 | 21.042 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 46 | ALA | 0 | 0.099 | -0.104 | 26.519 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 46 | ALA | 0 | -0.094 | 0.103 | 28.433 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 47 | VAL | 0 | 0.035 | -0.123 | 29.231 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 47 | VAL | 0 | -0.055 | 0.141 | 29.973 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 48 | MET | 0 | 0.175 | -0.064 | 29.816 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 48 | MET | 0 | -0.112 | 0.105 | 29.250 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 49 | GLU | 0 | 0.113 | -0.111 | 30.536 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | GLU | -1 | -0.958 | -0.810 | 30.260 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | ILE | 0 | 0.059 | -0.106 | 32.187 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 50 | ILE | 0 | -0.048 | 0.115 | 32.446 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 51 | MET | 0 | 0.142 | -0.073 | 34.349 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 51 | MET | 0 | -0.106 | 0.126 | 33.871 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 52 | THR | 0 | -0.008 | -0.102 | 34.961 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 52 | THR | 0 | -0.095 | 0.037 | 33.937 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 53 | LYS | 0 | 0.098 | -0.089 | 36.230 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 53 | LYS | 1 | 0.778 | 1.021 | 33.700 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 54 | THR | 0 | 0.039 | -0.086 | 38.090 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 54 | THR | 0 | -0.071 | 0.035 | 38.142 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 55 | ILE | 0 | 0.074 | -0.071 | 39.754 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 55 | ILE | 0 | -0.088 | 0.067 | 38.674 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 56 | GLU | 0 | -0.007 | -0.156 | 40.458 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 56 | GLU | -1 | -1.002 | -0.856 | 38.318 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 57 | TYR | 0 | 0.067 | -0.085 | 41.946 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 57 | TYR | 0 | -0.100 | 0.077 | 42.608 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 58 | LEU | 0 | 0.048 | -0.123 | 43.826 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 58 | LEU | 0 | -0.142 | 0.088 | 44.397 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 59 | GLN | 0 | 0.029 | -0.113 | 45.191 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 59 | GLN | 0 | -0.132 | 0.088 | 45.897 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 60 | PRO | 0 | 0.107 | -0.063 | 45.311 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 61 | ASN | 0 | 0.106 | -0.009 | 46.217 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 61 | ASN | 0 | -0.102 | 0.093 | 49.490 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 62 | PRO | 0 | -0.017 | -0.124 | 43.743 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 63 | ALA | 0 | 0.075 | -0.005 | 45.455 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 63 | ALA | 0 | -0.085 | 0.106 | 49.366 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 64 | SER | 0 | -0.047 | -0.110 | 47.867 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 64 | SER | 0 | -0.024 | 0.103 | 50.204 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 65 | ARG | 0 | 0.101 | -0.080 | 44.518 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 65 | ARG | 1 | 0.847 | 1.062 | 41.029 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 66 | ALA | 0 | 0.108 | -0.114 | 44.736 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 66 | ALA | 0 | -0.080 | 0.117 | 48.301 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 67 | LYS | 0 | -0.093 | -0.126 | 43.589 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 67 | LYS | 1 | 1.034 | 1.023 | 43.628 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 87 | PRO | 0 | 0.008 | -0.010 | 53.149 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 88 | GLN | 0 | 0.074 | -0.040 | 54.461 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 88 | GLN | 0 | -0.087 | 0.125 | 52.272 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 89 | ALA | 0 | 0.140 | -0.082 | 54.787 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 89 | ALA | 0 | -0.090 | 0.110 | 54.617 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 90 | GLU | 0 | -0.021 | -0.172 | 56.380 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | GLU | -1 | -0.863 | -0.786 | 55.085 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | ALA | 0 | 0.209 | -0.073 | 58.385 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 91 | ALA | 0 | -0.095 | 0.116 | 59.049 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 92 | LEU | 0 | 0.045 | -0.101 | 59.259 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 92 | LEU | 0 | -0.107 | 0.085 | 57.301 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 93 | LEU | 0 | 0.124 | -0.085 | 60.508 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 93 | LEU | 0 | -0.110 | 0.085 | 60.658 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 94 | ALA | 0 | 0.116 | -0.118 | 62.335 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 94 | ALA | 0 | -0.065 | 0.127 | 63.420 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 95 | GLU | 0 | 0.077 | -0.128 | 63.954 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 95 | GLU | -1 | -1.022 | -0.844 | 64.165 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 96 | ALA | 0 | 0.069 | -0.113 | 64.924 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 96 | ALA | 0 | -0.100 | 0.105 | 64.976 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 97 | MET | 0 | 0.015 | -0.124 | 66.514 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 97 | MET | 0 | -0.074 | 0.101 | 65.106 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 98 | LEU | 0 | 0.123 | -0.081 | 68.412 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 98 | LEU | 0 | -0.122 | 0.093 | 67.883 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 99 | LYS | 0 | 0.079 | -0.089 | 69.608 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 99 | LYS | 1 | 0.836 | 1.058 | 68.899 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 100 | PHE | 0 | 0.034 | -0.109 | 70.774 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 100 | PHE | 0 | -0.108 | 0.089 | 68.443 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 101 | GLY | 0 | 0.070 | -0.090 | 72.352 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 102 | ARG | 0 | 0.073 | 0.014 | 74.201 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 102 | ARG | 1 | 0.831 | 1.040 | 71.325 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 103 | GLU | 0 | 0.056 | -0.107 | 75.240 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 103 | GLU | -1 | -1.062 | -0.882 | 74.725 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 104 | LEU | 0 | -0.006 | -0.122 | 76.572 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 104 | LEU | 0 | -0.107 | 0.073 | 76.008 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 105 | GLY | 0 | 0.009 | -0.089 | 78.306 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 106 | ASP | 0 | 0.029 | -0.040 | 80.017 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 106 | ASP | -1 | -0.979 | -0.859 | 82.479 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 107 | ASP | 0 | 0.110 | -0.090 | 82.307 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 107 | ASP | -1 | -1.056 | -0.878 | 84.385 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 108 | CYS | 0 | 0.093 | -0.052 | 81.546 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 108 | CYS | 0 | -0.187 | 0.044 | 80.207 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 109 | ASN | 0 | 0.166 | -0.064 | 79.751 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 109 | ASN | 0 | -0.093 | 0.070 | 79.232 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 110 | PHE | 0 | 0.062 | -0.097 | 76.003 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 110 | PHE | 0 | -0.047 | 0.102 | 71.807 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 111 | GLY | 0 | 0.054 | -0.080 | 74.982 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 112 | PRO | 0 | 0.034 | 0.011 | 75.041 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 113 | ALA | 0 | 0.183 | 0.038 | 74.260 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 113 | ALA | 0 | -0.102 | 0.098 | 73.689 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 114 | LEU | 0 | -0.033 | -0.150 | 70.993 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 114 | LEU | 0 | -0.076 | 0.104 | 70.018 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 115 | GLY | 0 | 0.032 | -0.085 | 70.442 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 116 | GLU | 0 | 0.078 | 0.008 | 70.902 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 116 | GLU | -1 | -0.990 | -0.867 | 72.263 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 117 | VAL | 0 | 0.070 | -0.107 | 68.255 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 117 | VAL | 0 | -0.072 | 0.100 | 66.577 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 118 | GLY | 0 | 0.061 | -0.093 | 66.574 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 119 | GLU | 0 | 0.082 | -0.005 | 66.059 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 119 | GLU | -1 | -0.947 | -0.806 | 68.664 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 120 | ALA | 0 | 0.157 | -0.076 | 65.894 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 120 | ALA | 0 | -0.093 | 0.094 | 65.521 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 121 | MET | 0 | 0.053 | -0.108 | 62.375 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 121 | MET | 0 | -0.134 | 0.081 | 59.615 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 122 | ARG | 0 | 0.171 | -0.074 | 61.529 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 122 | ARG | 1 | 0.710 | 0.996 | 63.650 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 123 | GLU | 0 | 0.012 | -0.110 | 61.805 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 123 | GLU | -1 | -0.998 | -0.869 | 63.516 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 124 | LEU | 0 | 0.100 | -0.100 | 59.574 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 124 | LEU | 0 | -0.101 | 0.094 | 58.415 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 125 | SER | 0 | 0.100 | -0.052 | 57.703 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 125 | SER | 0 | -0.052 | 0.054 | 58.585 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 126 | GLU | 0 | 0.055 | -0.094 | 57.023 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 126 | GLU | -1 | -1.001 | -0.849 | 60.142 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 127 | VAL | 0 | 0.096 | -0.107 | 57.052 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 127 | VAL | 0 | -0.105 | 0.102 | 55.967 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 128 | LYS | 0 | 0.135 | -0.062 | 53.758 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 128 | LYS | 1 | 0.729 | 1.033 | 49.267 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 129 | ASP | 0 | 0.054 | -0.127 | 52.572 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 129 | ASP | -1 | -0.948 | -0.834 | 55.009 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 130 | SER | 0 | -0.023 | -0.104 | 52.524 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 130 | SER | 0 | -0.051 | 0.047 | 54.991 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 131 | LEU | 0 | 0.126 | -0.085 | 51.103 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 131 | LEU | 0 | -0.122 | 0.093 | 48.723 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 132 | ASP | 0 | 0.108 | -0.097 | 48.284 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 132 | ASP | -1 | -0.919 | -0.831 | 49.132 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 133 | MET | 0 | 0.038 | -0.119 | 47.715 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 133 | MET | 0 | -0.113 | 0.090 | 51.171 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 134 | GLU | 0 | 0.086 | -0.122 | 48.280 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 134 | GLU | -1 | -0.978 | -0.827 | 48.791 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 135 | VAL | 0 | 0.086 | -0.107 | 45.317 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 135 | VAL | 0 | -0.076 | 0.105 | 43.559 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 136 | LYS | 0 | 0.110 | -0.100 | 43.692 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 136 | LYS | 1 | 0.701 | 0.979 | 42.758 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 137 | GLN | 0 | 0.089 | -0.096 | 43.314 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 137 | GLN | 0 | -0.122 | 0.086 | 46.503 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 138 | ASN | 0 | 0.013 | -0.117 | 43.980 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 138 | ASN | 0 | -0.056 | 0.098 | 44.886 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 139 | PHE | 0 | 0.079 | -0.085 | 40.642 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 139 | PHE | 0 | -0.080 | 0.081 | 37.740 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 140 | ILE | 0 | 0.073 | -0.080 | 39.028 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 140 | ILE | 0 | -0.101 | 0.059 | 39.145 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 141 | ASP | 0 | 0.116 | -0.089 | 38.230 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 141 | ASP | -1 | -0.918 | -0.794 | 41.244 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 142 | PRO | 0 | -0.015 | -0.104 | 38.169 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 143 | LEU | 0 | 0.126 | 0.013 | 34.806 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 143 | LEU | 0 | -0.079 | 0.111 | 33.847 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 144 | GLN | 0 | 0.149 | -0.083 | 33.658 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 144 | GLN | 0 | -0.139 | 0.074 | 33.735 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 145 | ASN | 0 | 0.082 | -0.072 | 33.850 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 145 | ASN | 0 | -0.117 | 0.044 | 36.025 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 146 | LEU | 0 | 0.085 | -0.118 | 32.714 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 146 | LEU | 0 | -0.084 | 0.120 | 30.738 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 147 | HIS | 0 | 0.087 | -0.101 | 29.626 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 147 | HIS | 0 | -0.099 | 0.081 | 27.389 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 148 | ASP | 0 | 0.114 | -0.087 | 29.303 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 148 | ASP | -1 | -1.077 | -0.889 | 32.820 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 149 | LYS | 0 | -0.054 | -0.070 | 29.897 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 149 | LYS | 1 | 0.898 | 1.038 | 32.933 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 150 | ASP | 0 | 0.118 | -0.074 | 29.480 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 150 | ASP | -1 | -0.878 | -0.814 | 29.503 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 151 | LEU | 0 | 0.122 | -0.094 | 26.144 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 151 | LEU | 0 | -0.089 | 0.132 | 25.461 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 152 | ARG | 0 | 0.143 | -0.080 | 25.018 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 152 | ARG | 1 | 0.834 | 1.028 | 26.910 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 153 | GLU | 0 | 0.022 | -0.155 | 25.211 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 153 | GLU | -1 | -0.989 | -0.834 | 26.584 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 154 | ILE | 0 | 0.052 | -0.115 | 23.514 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 154 | ILE | 0 | -0.025 | 0.138 | 21.838 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 155 | GLN | 0 | 0.131 | -0.098 | 20.950 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 155 | GLN | 0 | -0.121 | 0.098 | 21.005 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 156 | HIS | 0 | 0.072 | -0.088 | 20.419 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 156 | HIS | 0 | -0.140 | 0.053 | 23.946 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 157 | HIS | 0 | 0.011 | -0.161 | 20.672 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 157 | HIS | 0 | -0.078 | 0.132 | 21.322 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 158 | LEU | 0 | 0.157 | -0.113 | 17.557 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 158 | LEU | 0 | -0.078 | 0.150 | 16.359 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 159 | LYS | 0 | 0.121 | -0.068 | 16.157 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 159 | LYS | 1 | 0.818 | 1.044 | 17.781 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 160 | LYS | 0 | 0.043 | -0.089 | 16.329 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 160 | LYS | 1 | 0.865 | 1.052 | 19.770 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 161 | LEU | 0 | 0.082 | -0.137 | 16.037 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 161 | LEU | 0 | -0.071 | 0.146 | 14.116 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 162 | GLU | 0 | 0.086 | -0.102 | 12.230 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 162 | GLU | -1 | -0.925 | -0.794 | 9.838 | -0.690 | -0.690 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 163 | GLY | 0 | -0.028 | -0.129 | 12.037 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 164 | ARG | 0 | 0.060 | -0.013 | 13.518 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 164 | ARG | 1 | 0.809 | 1.056 | 15.831 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 165 | ARG | 0 | 0.133 | -0.072 | 10.799 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 165 | ARG | 1 | 0.736 | 1.018 | 5.700 | 0.634 | 0.634 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 166 | LEU | 0 | 0.033 | -0.119 | 8.891 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 166 | LEU | 0 | -0.093 | 0.104 | 7.569 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 167 | ASP | 0 | 0.098 | -0.107 | 9.957 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 167 | ASP | -1 | -0.972 | -0.842 | 14.275 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 168 | PHE | 0 | 0.098 | -0.123 | 11.971 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 168 | PHE | 0 | -0.065 | 0.121 | 9.981 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 169 | ASP | 0 | 0.149 | -0.088 | 7.235 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 169 | ASP | -1 | -0.967 | -0.822 | 6.460 | 1.228 | 1.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 170 | TYR | 0 | 0.039 | -0.110 | 8.389 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 170 | TYR | 0 | -0.132 | 0.064 | 10.921 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 171 | LYS | 0 | 0.036 | -0.111 | 10.438 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 171 | LYS | 1 | 0.848 | 1.039 | 13.897 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 172 | LYS | 0 | 0.077 | -0.126 | 10.285 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 172 | LYS | 1 | 0.823 | 1.074 | 9.291 | -0.853 | -0.853 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 173 | LYS | 0 | 0.092 | -0.085 | 9.629 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 173 | LYS | 1 | 0.842 | 1.047 | 6.999 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 174 | ARG | 0 | -0.057 | -0.108 | 10.236 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 174 | ARG | 1 | 0.841 | 1.040 | 13.407 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 175 | GLN | 0 | 0.166 | -0.058 | 13.378 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 175 | GLN | 0 | -0.025 | 0.126 | 13.750 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 176 | GLY | 0 | -0.010 | -0.125 | 15.200 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 177 | LYS | 0 | 0.032 | 0.029 | 17.567 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 177 | LYS | 1 | 0.841 | 1.021 | 17.889 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 178 | ILE | 0 | 0.027 | -0.088 | 18.711 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 178 | ILE | 0 | -0.070 | 0.095 | 16.248 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 179 | PRO | 0 | 0.062 | -0.082 | 20.053 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 180 | ASP | 0 | 0.170 | 0.004 | 20.009 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 180 | ASP | -1 | -0.987 | -0.833 | 20.563 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 181 | GLU | 0 | 0.106 | -0.091 | 20.317 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 181 | GLU | -1 | -0.916 | -0.799 | 24.207 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 182 | GLU | 0 | 0.101 | -0.106 | 20.443 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 182 | GLU | -1 | -0.999 | -0.856 | 19.154 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 183 | LEU | 0 | 0.120 | -0.105 | 16.537 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 183 | LEU | 0 | -0.124 | 0.106 | 13.491 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 184 | ARG | 0 | 0.085 | -0.096 | 16.883 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 184 | ARG | 1 | 0.784 | 1.046 | 20.352 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 185 | GLN | 0 | 0.073 | -0.100 | 19.172 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 185 | GLN | 0 | -0.154 | 0.047 | 21.012 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 186 | ALA | 0 | 0.090 | -0.097 | 16.056 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 186 | ALA | 0 | -0.103 | 0.090 | 15.242 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 187 | LEU | 0 | 0.107 | -0.111 | 15.244 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 187 | LEU | 0 | -0.110 | 0.104 | 13.913 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 188 | GLU | 0 | 0.151 | -0.090 | 16.206 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 188 | GLU | -1 | -1.025 | -0.849 | 20.976 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 189 | LYS | 0 | 0.139 | -0.054 | 19.122 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 189 | LYS | 1 | 0.766 | 0.994 | 18.348 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 190 | PHE | 0 | 0.089 | -0.076 | 14.867 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 190 | PHE | 0 | -0.088 | 0.077 | 12.390 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 191 | ASP | 0 | 0.108 | -0.101 | 16.239 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 191 | ASP | -1 | -0.991 | -0.843 | 16.773 | 0.408 | 0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 192 | GLU | 0 | 0.182 | -0.077 | 18.149 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 192 | GLU | -1 | -1.060 | -0.874 | 21.270 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 193 | SER | 0 | 0.032 | -0.057 | 18.778 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 193 | SER | 0 | -0.082 | 0.014 | 18.008 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 194 | LYS | 0 | 0.116 | -0.078 | 17.255 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 194 | LYS | 1 | 0.806 | 1.055 | 15.030 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 195 | GLU | 0 | 0.093 | -0.126 | 18.092 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 195 | GLU | -1 | -1.028 | -0.845 | 21.671 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 196 | ILE | 0 | 0.056 | -0.076 | 21.680 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 196 | ILE | 0 | -0.113 | 0.059 | 22.212 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 197 | ALA | 0 | 0.084 | -0.080 | 19.564 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 197 | ALA | 0 | -0.053 | 0.088 | 19.015 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 198 | GLU | 0 | 0.085 | -0.134 | 20.722 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 198 | GLU | -1 | -0.967 | -0.818 | 19.177 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 199 | SER | 0 | 0.122 | -0.036 | 21.778 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 199 | SER | 0 | -0.080 | 0.054 | 25.739 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 200 | SER | 0 | 0.032 | -0.045 | 24.879 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 200 | SER | 0 | -0.025 | 0.069 | 23.705 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 201 | MET | 0 | 0.055 | -0.129 | 22.620 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 201 | MET | 0 | -0.091 | 0.083 | 18.291 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 202 | PHE | 0 | 0.112 | -0.047 | 24.061 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 202 | PHE | 0 | -0.101 | 0.080 | 25.264 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 203 | ASN | 0 | 0.071 | -0.083 | 26.091 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 203 | ASN | 0 | -0.184 | 0.008 | 28.058 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 204 | LEU | 0 | 0.155 | -0.057 | 27.667 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 204 | LEU | 0 | -0.132 | 0.069 | 26.200 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 205 | LEU | 0 | 0.012 | -0.146 | 26.395 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 205 | LEU | 0 | -0.132 | 0.073 | 23.306 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 206 | GLU | 0 | 0.079 | -0.104 | 27.727 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 206 | GLU | -1 | -1.038 | -0.833 | 29.962 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 207 | MET | 0 | 0.035 | -0.109 | 30.702 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 207 | MET | 0 | -0.085 | 0.128 | 32.433 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 208 | ASP | 0 | 0.187 | -0.141 | 32.380 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 208 | ASP | -1 | -0.985 | -0.828 | 30.930 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 209 | ILE | 0 | 0.011 | -0.116 | 33.570 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 209 | ILE | 0 | -0.039 | 0.102 | 35.860 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 210 | GLU | 0 | 0.093 | -0.127 | 36.257 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 210 | GLU | -1 | -0.970 | -0.827 | 35.986 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 211 | GLN | 0 | 0.061 | -0.085 | 34.391 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 211 | GLN | 0 | -0.076 | 0.094 | 32.273 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 212 | VAL | 0 | 0.079 | -0.099 | 35.772 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 212 | VAL | 0 | -0.076 | 0.093 | 36.053 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 213 | SER | 0 | 0.061 | -0.075 | 38.140 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 213 | SER | 0 | -0.085 | 0.063 | 40.332 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 214 | GLN | 0 | 0.091 | -0.086 | 38.960 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 214 | GLN | 0 | -0.080 | 0.102 | 36.632 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 215 | LEU | 0 | 0.043 | -0.109 | 39.080 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 215 | LEU | 0 | -0.103 | 0.081 | 36.411 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 216 | SER | 0 | 0.068 | -0.057 | 40.361 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 216 | SER | 0 | -0.063 | 0.049 | 43.263 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 217 | ALA | 0 | 0.115 | -0.086 | 43.226 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 217 | ALA | 0 | -0.064 | 0.112 | 43.484 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 218 | LEU | 0 | 0.101 | -0.082 | 42.929 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 218 | LEU | 0 | -0.151 | 0.069 | 40.832 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 219 | VAL | 0 | 0.122 | -0.089 | 44.234 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 219 | VAL | 0 | -0.116 | 0.080 | 43.433 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 220 | GLN | 0 | 0.014 | -0.115 | 46.016 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 220 | GLN | 0 | -0.106 | 0.075 | 47.439 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 221 | ALA | 0 | 0.233 | -0.044 | 47.939 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 221 | ALA | 0 | -0.103 | 0.107 | 47.648 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 222 | GLN | 0 | 0.032 | -0.120 | 48.100 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 222 | GLN | 0 | -0.133 | 0.072 | 45.053 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 223 | LEU | 0 | 0.137 | -0.066 | 49.431 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 223 | LEU | 0 | -0.118 | 0.076 | 50.730 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 224 | GLU | 0 | 0.046 | -0.157 | 51.868 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 224 | GLU | -1 | -0.977 | -0.813 | 52.956 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 225 | TYR | 0 | 0.134 | -0.064 | 52.895 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 225 | TYR | 0 | -0.135 | 0.073 | 52.220 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 226 | HIS | 0 | 0.108 | -0.089 | 53.491 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 226 | HIS | 0 | -0.147 | 0.064 | 50.579 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 227 | LYS | 0 | 0.064 | -0.089 | 55.078 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 227 | LYS | 1 | 0.853 | 1.051 | 55.938 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 228 | GLN | 0 | 0.124 | -0.097 | 57.644 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 228 | GLN | 0 | -0.045 | 0.129 | 58.102 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 229 | ALA | 0 | 0.096 | -0.100 | 58.040 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 229 | ALA | 0 | -0.091 | 0.094 | 57.394 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 230 | VAL | 0 | 0.061 | -0.091 | 59.030 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 230 | VAL | 0 | -0.086 | 0.077 | 58.437 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 231 | GLN | 0 | 0.073 | -0.106 | 60.855 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 231 | GLN | 0 | -0.107 | 0.099 | 62.710 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 232 | ILE | 0 | 0.080 | -0.085 | 62.893 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 232 | ILE | 0 | -0.032 | 0.117 | 62.148 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 233 | LEU | 0 | 0.046 | -0.145 | 63.195 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 233 | LEU | 0 | -0.076 | 0.119 | 60.241 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 234 | GLN | 0 | 0.137 | -0.054 | 64.421 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 234 | GLN | 0 | -0.090 | 0.098 | 64.860 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 235 | GLN | 0 | 0.127 | -0.095 | 66.618 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 235 | GLN | 0 | -0.100 | 0.098 | 68.120 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 236 | VAL | 0 | 0.017 | -0.118 | 67.940 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 236 | VAL | 0 | -0.042 | 0.108 | 66.772 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 237 | THR | 0 | 0.020 | -0.098 | 68.299 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 237 | THR | 0 | -0.064 | 0.035 | 66.837 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 238 | VAL | 0 | 0.035 | -0.075 | 69.448 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 238 | VAL | 0 | -0.085 | 0.088 | 70.925 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 239 | ARG | 0 | 0.133 | -0.067 | 72.350 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 239 | ARG | 1 | 0.869 | 1.062 | 72.792 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 240 | LEU | 0 | 0.007 | -0.132 | 72.357 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 240 | LEU | 0 | -0.087 | 0.099 | 69.952 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 241 | GLU | 0 | 0.128 | -0.110 | 73.231 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 241 | GLU | -1 | -1.021 | -0.851 | 71.871 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 242 | GLU | 0 | 0.049 | -0.153 | 74.889 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 242 | GLU | -1 | -1.015 | -0.830 | 77.121 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 243 | ARG | 0 | 0.113 | -0.080 | 76.871 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 243 | ARG | 1 | 0.843 | 1.054 | 76.550 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 244 | ILE | 0 | -0.003 | -0.120 | 77.173 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 244 | ILE | 0 | -0.106 | 0.072 | 74.165 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 245 | ARG | 0 | 0.030 | -0.093 | 78.418 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 245 | ARG | 1 | 0.840 | 1.025 | 77.989 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 246 | GLN | 0 | 0.042 | -0.094 | 80.974 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 246 | GLN | 0 | -0.119 | 0.090 | 82.079 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 247 | ALA | 0 | -0.106 | -0.157 | 82.452 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 247 | ALA | 0 | 0.055 | 0.046 | 81.645 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |