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: 16LQZ
Calculation Name: 4D9O-A-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 4D9O
Chain ID: A
UniProt ID: Q91DD5
Base Structure: X-ray
Registration Date: 2025-07-09
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 | 387 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2317350.828434 |
|---|---|
| FMO2-HF: Nuclear repulsion | 2237730.39147 |
| FMO2-HF: Total energy | -79620.436965 |
| FMO2-MP2: Total energy | -79852.778318 |
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:10:MET)
Summations of interaction energy for
fragment #1(A:10:MET)
| 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. |
| 0.824 | 2.142 | -0.005 | -0.541 | -0.771 | 0.002 |
Interaction energy analysis for fragmet #1(A:10:MET)
| 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 | 11 | VAL | 0 | -0.061 | 0.126 | 3.456 | -0.165 | 0.005 | 0.003 | 0.056 | -0.228 | 0.000 |
| 5 | A | 12 | PRO | 0 | 0.013 | -0.087 | 3.885 | 2.160 | 3.308 | -0.008 | -0.597 | -0.543 | 0.002 |
| 6 | A | 13 | PRO | 0 | 0.077 | 0.043 | 6.004 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 14 | LYS | 0 | 0.147 | 0.045 | 7.985 | -0.330 | -0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 14 | LYS | 1 | 0.900 | 1.067 | 12.015 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 15 | LYS | 0 | 0.025 | -0.124 | 11.649 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 15 | LYS | 1 | 0.780 | 1.003 | 12.598 | -0.373 | -0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 16 | ASP | 0 | 0.138 | -0.096 | 10.384 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 16 | ASP | -1 | -0.926 | -0.820 | 9.413 | 0.947 | 0.947 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 17 | MET | 0 | 0.092 | -0.098 | 11.137 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 17 | MET | 0 | -0.122 | 0.084 | 8.623 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 18 | GLU | 0 | 0.098 | -0.071 | 12.588 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 18 | GLU | -1 | -0.889 | -0.800 | 15.591 | 0.318 | 0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 19 | LYS | 0 | 0.031 | -0.129 | 14.827 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 19 | LYS | 1 | 0.781 | 1.032 | 13.659 | -0.445 | -0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 20 | GLY | 0 | -0.016 | -0.100 | 14.586 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 21 | VAL | 0 | 0.117 | 0.019 | 15.798 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | VAL | 0 | -0.100 | 0.095 | 16.658 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | ILE | 0 | 0.122 | -0.078 | 18.518 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 22 | ILE | 0 | -0.118 | 0.081 | 19.468 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 23 | PHE | 0 | 0.111 | -0.062 | 19.207 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 23 | PHE | 0 | -0.057 | 0.069 | 18.672 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 24 | SER | 0 | 0.002 | -0.099 | 19.883 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 24 | SER | 0 | -0.002 | 0.086 | 19.854 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 25 | ASP | 0 | 0.033 | -0.082 | 21.585 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 25 | ASP | -1 | -0.887 | -0.808 | 23.157 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 26 | LEU | 0 | 0.064 | -0.112 | 23.891 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 26 | LEU | 0 | -0.071 | 0.097 | 24.297 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 27 | CYS | 0 | 0.132 | -0.051 | 24.393 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 27 | CYS | 0 | -0.149 | 0.067 | 23.440 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 28 | ASN | 0 | 0.049 | -0.104 | 25.525 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 28 | ASN | 0 | -0.082 | 0.080 | 23.173 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 29 | PHE | 0 | 0.184 | -0.035 | 27.048 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 29 | PHE | 0 | -0.137 | 0.067 | 31.304 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 30 | LEU | 0 | 0.145 | -0.115 | 30.256 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 30 | LEU | 0 | -0.106 | 0.114 | 28.849 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 31 | ILE | 0 | 0.025 | -0.114 | 31.142 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 31 | ILE | 0 | -0.056 | 0.094 | 34.418 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 32 | THR | 0 | -0.041 | -0.109 | 34.504 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 32 | THR | 0 | -0.018 | 0.088 | 33.683 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 33 | GLN | 0 | 0.101 | -0.089 | 36.370 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 33 | GLN | 0 | -0.061 | 0.095 | 39.808 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 34 | THR | 0 | -0.025 | -0.077 | 39.571 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 34 | THR | 0 | -0.001 | 0.071 | 39.605 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 35 | LEU | 0 | 0.097 | -0.092 | 41.937 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 35 | LEU | 0 | -0.056 | 0.116 | 44.449 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 36 | GLN | 0 | 0.052 | -0.093 | 44.859 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 36 | GLN | 0 | -0.037 | 0.114 | 43.994 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 37 | GLY | 0 | -0.072 | -0.175 | 44.520 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 38 | TRP | 0 | 0.058 | 0.032 | 40.504 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 38 | TRP | 0 | -0.036 | 0.074 | 39.418 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 39 | LYS | 0 | 0.119 | -0.070 | 37.683 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 39 | LYS | 1 | 0.749 | 1.009 | 35.549 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 40 | VAL | 0 | 0.059 | -0.109 | 34.963 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 40 | VAL | 0 | -0.083 | 0.093 | 34.361 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 41 | TYR | 0 | 0.131 | -0.084 | 31.201 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 41 | TYR | 0 | -0.163 | 0.058 | 26.227 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 42 | TRP | 0 | 0.090 | -0.101 | 29.134 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 42 | TRP | 0 | -0.092 | 0.077 | 28.809 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 43 | ALA | 0 | 0.064 | -0.082 | 27.455 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 43 | ALA | 0 | -0.059 | 0.104 | 29.187 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 44 | GLY | 0 | 0.079 | -0.074 | 27.797 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 45 | ILE | 0 | 0.004 | -0.018 | 28.602 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 45 | ILE | 0 | -0.068 | 0.098 | 31.548 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 46 | GLU | 0 | 0.081 | -0.124 | 32.424 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 46 | GLU | -1 | -0.905 | -0.796 | 33.006 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 47 | PHE | 0 | 0.023 | -0.093 | 34.617 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 47 | PHE | 0 | -0.067 | 0.076 | 33.850 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 48 | ASP | 0 | 0.161 | -0.065 | 37.847 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 48 | ASP | -1 | -0.954 | -0.825 | 39.815 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 49 | VAL | 0 | 0.074 | -0.127 | 40.632 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 49 | VAL | 0 | -0.100 | 0.114 | 40.029 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 50 | SER | 0 | 0.083 | -0.074 | 42.604 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 50 | SER | 0 | -0.013 | 0.071 | 47.104 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 51 | GLN | 0 | 0.085 | -0.101 | 46.054 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 51 | GLN | 0 | -0.042 | 0.131 | 44.717 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 52 | LYS | 0 | 0.013 | -0.100 | 47.119 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 52 | LYS | 1 | 0.827 | 1.065 | 48.871 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 53 | GLY | 0 | 0.044 | -0.095 | 50.430 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 54 | MET | 0 | 0.099 | -0.006 | 51.408 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 54 | MET | 0 | -0.036 | 0.158 | 49.317 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 55 | ALA | 0 | 0.145 | -0.064 | 52.453 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 55 | ALA | 0 | -0.062 | 0.107 | 55.814 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 56 | LEU | 0 | 0.046 | -0.106 | 55.699 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 56 | LEU | 0 | -0.067 | 0.104 | 56.042 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 57 | LEU | 0 | 0.024 | -0.130 | 54.106 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 57 | LEU | 0 | -0.034 | 0.117 | 51.301 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 58 | THR | 0 | 0.082 | -0.063 | 55.584 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 58 | THR | 0 | -0.068 | 0.045 | 54.265 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 59 | ARG | 0 | 0.121 | -0.060 | 56.816 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 59 | ARG | 1 | 0.832 | 1.051 | 59.946 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 60 | LEU | 0 | 0.046 | -0.093 | 59.352 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 60 | LEU | 0 | -0.079 | 0.079 | 57.945 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 61 | LYS | 0 | 0.083 | -0.068 | 58.192 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 61 | LYS | 1 | 0.726 | 1.005 | 55.660 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 62 | THR | 0 | -0.126 | -0.183 | 59.566 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 62 | THR | 0 | 0.040 | 0.045 | 61.270 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 70 | ALA | 0 | 0.174 | 0.042 | 65.374 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 70 | ALA | 0 | -0.089 | 0.077 | 64.404 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 71 | MET | 0 | 0.110 | -0.106 | 65.165 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 71 | MET | 0 | -0.062 | 0.131 | 63.799 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 72 | THR | 0 | 0.012 | -0.066 | 60.794 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 72 | THR | 0 | 0.002 | 0.053 | 59.789 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 73 | ARG | 0 | 0.105 | -0.100 | 60.584 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 73 | ARG | 1 | 0.783 | 1.028 | 62.189 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 74 | ASN | 0 | 0.087 | -0.043 | 62.220 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 74 | ASN | 0 | -0.116 | 0.047 | 65.473 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 75 | LEU | 0 | 0.124 | -0.085 | 61.029 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 75 | LEU | 0 | -0.085 | 0.086 | 60.116 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 76 | PHE | 0 | 0.010 | -0.069 | 57.613 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 76 | PHE | 0 | -0.085 | 0.088 | 55.481 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 77 | PRO | 0 | 0.086 | -0.088 | 58.700 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 78 | HIS | 0 | 0.105 | -0.002 | 57.170 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 78 | HIS | 0 | -0.081 | 0.087 | 54.216 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 79 | LEU | 0 | 0.122 | -0.111 | 55.532 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 79 | LEU | 0 | -0.093 | 0.114 | 53.014 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 80 | PHE | 0 | -0.014 | -0.080 | 56.299 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 80 | PHE | 0 | -0.078 | 0.079 | 55.924 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 81 | GLN | 0 | 0.081 | -0.076 | 59.435 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 81 | GLN | 0 | -0.087 | 0.087 | 62.588 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 82 | ASN | 0 | 0.163 | -0.080 | 58.901 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 82 | ASN | 0 | -0.108 | 0.086 | 56.401 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 83 | PRO | 0 | -0.004 | -0.098 | 58.515 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 84 | ASN | 0 | 0.079 | 0.018 | 56.060 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 84 | ASN | 0 | -0.084 | 0.066 | 55.620 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 85 | SER | 0 | 0.040 | -0.046 | 53.585 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 85 | SER | 0 | -0.073 | 0.029 | 54.146 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 86 | VAL | 0 | 0.014 | -0.125 | 50.326 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 86 | VAL | 0 | -0.063 | 0.118 | 48.883 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 87 | ILE | 0 | 0.148 | -0.065 | 49.884 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 87 | ILE | 0 | -0.113 | 0.085 | 50.148 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 88 | GLN | 0 | -0.005 | -0.131 | 45.979 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 88 | GLN | 0 | -0.073 | 0.098 | 44.946 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 89 | SER | 0 | 0.110 | -0.033 | 44.336 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 89 | SER | 0 | -0.036 | 0.069 | 42.641 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 90 | PRO | 0 | 0.025 | -0.103 | 44.252 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 91 | ILE | 0 | 0.072 | 0.021 | 40.342 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 91 | ILE | 0 | -0.072 | 0.097 | 38.293 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 92 | TRP | 0 | 0.137 | -0.072 | 39.740 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 92 | TRP | 0 | -0.085 | 0.106 | 41.053 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 93 | ALA | 0 | 0.161 | -0.072 | 41.299 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 93 | ALA | 0 | -0.104 | 0.083 | 44.204 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 94 | LEU | 0 | 0.076 | -0.089 | 39.802 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 94 | LEU | 0 | -0.103 | 0.096 | 37.207 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 95 | ARG | 0 | 0.037 | -0.124 | 36.975 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 95 | ARG | 1 | 0.746 | 1.005 | 33.304 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 96 | VAL | 0 | 0.111 | -0.071 | 37.750 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 96 | VAL | 0 | -0.076 | 0.115 | 41.339 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 97 | ILE | 0 | 0.093 | -0.074 | 40.440 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 97 | ILE | 0 | -0.080 | 0.081 | 40.360 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 98 | LEU | 0 | 0.029 | -0.123 | 36.117 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 98 | LEU | 0 | -0.095 | 0.093 | 34.504 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 99 | ALA | 0 | 0.110 | -0.111 | 35.959 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 99 | ALA | 0 | -0.044 | 0.132 | 36.906 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 100 | ALA | 0 | 0.088 | -0.088 | 36.989 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 100 | ALA | 0 | -0.068 | 0.110 | 41.245 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 101 | GLY | 0 | 0.025 | -0.104 | 37.898 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 102 | LEU | 0 | 0.062 | 0.009 | 34.361 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 102 | LEU | 0 | -0.126 | 0.071 | 31.681 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 103 | GLN | 0 | 0.060 | -0.101 | 35.297 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 103 | GLN | 0 | -0.039 | 0.088 | 37.157 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 104 | ASP | 0 | 0.114 | -0.059 | 38.023 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 104 | ASP | -1 | -0.912 | -0.829 | 39.477 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 105 | GLN | 0 | 0.119 | -0.056 | 35.377 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 105 | GLN | 0 | -0.113 | 0.046 | 31.610 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 106 | LEU | 0 | 0.047 | -0.075 | 35.112 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 106 | LEU | 0 | -0.114 | 0.061 | 34.564 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 107 | LEU | 0 | 0.021 | -0.132 | 35.854 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 107 | LEU | 0 | -0.078 | 0.094 | 39.983 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 108 | ASP | 0 | 0.079 | -0.097 | 38.240 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 108 | ASP | -1 | -1.000 | -0.851 | 38.240 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 109 | HIS | 0 | 0.004 | -0.096 | 34.488 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 109 | HIS | 0 | -0.128 | 0.040 | 32.305 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 110 | SER | 0 | 0.133 | -0.074 | 34.304 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 110 | SER | 0 | -0.051 | 0.079 | 34.439 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 111 | LEU | 0 | 0.106 | -0.093 | 32.996 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 111 | LEU | 0 | -0.080 | 0.117 | 32.752 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 112 | VAL | 0 | -0.004 | -0.132 | 31.278 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 112 | VAL | 0 | -0.051 | 0.115 | 31.400 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 113 | GLU | 0 | 0.055 | -0.135 | 28.731 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 113 | GLU | -1 | -0.911 | -0.772 | 29.334 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 114 | PRO | 0 | -0.021 | -0.128 | 24.229 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 115 | LEU | 0 | 0.125 | 0.026 | 26.460 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 115 | LEU | 0 | -0.126 | 0.091 | 27.629 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 116 | THR | 0 | 0.072 | -0.094 | 28.038 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 116 | THR | 0 | -0.032 | 0.084 | 31.558 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 117 | GLY | 0 | 0.010 | -0.089 | 28.635 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 118 | ALA | 0 | 0.087 | -0.006 | 26.687 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 118 | ALA | 0 | -0.077 | 0.083 | 25.816 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 119 | LEU | 0 | -0.044 | -0.156 | 27.715 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 119 | LEU | 0 | -0.069 | 0.130 | 30.493 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 120 | GLY | 0 | 0.100 | -0.054 | 31.120 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 121 | LEU | 0 | 0.124 | 0.039 | 29.258 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 121 | LEU | 0 | -0.126 | 0.058 | 27.360 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 122 | ILE | 0 | 0.085 | -0.097 | 29.632 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 122 | ILE | 0 | -0.093 | 0.084 | 26.354 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 123 | SER | 0 | 0.053 | -0.079 | 30.388 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 123 | SER | 0 | -0.059 | 0.057 | 34.534 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 124 | ASP | 0 | 0.120 | -0.095 | 33.988 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 124 | ASP | -1 | -0.996 | -0.837 | 33.642 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 125 | TRP | 0 | 0.063 | -0.081 | 31.533 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 125 | TRP | 0 | -0.107 | 0.087 | 29.371 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 126 | LEU | 0 | 0.033 | -0.112 | 33.041 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 126 | LEU | 0 | -0.081 | 0.106 | 32.565 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 127 | LEU | 0 | 0.137 | -0.091 | 34.942 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 127 | LEU | 0 | -0.073 | 0.112 | 37.822 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 128 | THR | 0 | -0.065 | -0.125 | 37.075 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 128 | THR | 0 | -0.063 | 0.052 | 36.335 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 129 | THR | 0 | -0.039 | -0.092 | 35.373 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 129 | THR | 0 | -0.057 | 0.050 | 34.132 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 130 | THR | 0 | 0.085 | -0.063 | 36.653 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 130 | THR | 0 | -0.038 | 0.065 | 37.954 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 131 | SER | 0 | 0.053 | -0.064 | 32.636 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 131 | SER | 0 | -0.042 | 0.081 | 31.758 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 132 | THR | 0 | 0.051 | -0.072 | 31.589 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 132 | THR | 0 | -0.020 | 0.080 | 31.204 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 133 | HIS | 0 | 0.101 | -0.082 | 27.502 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 133 | HIS | 0 | -0.088 | 0.094 | 23.076 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 134 | PHE | 0 | 0.094 | -0.091 | 26.769 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 134 | PHE | 0 | -0.038 | 0.125 | 26.446 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 135 | ASN | 0 | 0.136 | -0.024 | 24.488 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 135 | ASN | 0 | -0.116 | 0.055 | 23.671 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 136 | LEU | 0 | 0.098 | -0.145 | 24.145 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 136 | LEU | 0 | -0.112 | 0.122 | 23.142 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 137 | ARG | 0 | -0.004 | -0.130 | 21.406 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 137 | ARG | 1 | 0.851 | 1.033 | 21.941 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 138 | THR | 0 | 0.009 | -0.084 | 21.541 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 138 | THR | 0 | -0.021 | 0.077 | 23.983 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 139 | ARG | 0 | 0.105 | -0.062 | 18.711 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 139 | ARG | 1 | 0.892 | 1.068 | 16.644 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 140 | SER | 0 | 0.157 | -0.019 | 19.310 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 140 | SER | 0 | -0.039 | 0.060 | 22.231 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 141 | VAL | 0 | 0.072 | -0.089 | 20.632 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 141 | VAL | 0 | -0.067 | 0.121 | 23.163 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 142 | LYS | 0 | 0.101 | -0.111 | 19.091 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 142 | LYS | 1 | 0.777 | 1.039 | 17.877 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 143 | ASP | 0 | 0.092 | -0.119 | 16.256 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 143 | ASP | -1 | -0.960 | -0.825 | 15.960 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 144 | GLN | 0 | 0.046 | -0.083 | 17.234 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 144 | GLN | 0 | -0.029 | 0.114 | 20.284 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 145 | LEU | 0 | 0.063 | -0.122 | 19.513 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 145 | LEU | 0 | -0.083 | 0.122 | 18.944 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 146 | SER | 0 | 0.025 | -0.101 | 18.605 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 146 | SER | 0 | -0.069 | 0.062 | 19.613 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 147 | LEU | 0 | 0.132 | -0.085 | 20.382 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 147 | LEU | 0 | -0.072 | 0.113 | 20.925 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 148 | ARG | 0 | 0.123 | -0.083 | 22.298 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 148 | ARG | 1 | 0.846 | 1.054 | 22.471 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 149 | MET | 0 | 0.079 | -0.092 | 24.142 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 149 | MET | 0 | -0.098 | 0.114 | 24.296 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 150 | LEU | 0 | 0.159 | -0.072 | 24.701 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 150 | LEU | 0 | -0.114 | 0.107 | 24.061 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 151 | SER | 0 | 0.044 | -0.085 | 26.248 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 151 | SER | 0 | -0.027 | 0.075 | 26.980 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 152 | LEU | 0 | 0.035 | -0.080 | 28.357 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 152 | LEU | 0 | -0.063 | 0.091 | 28.641 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 153 | ILE | 0 | 0.155 | -0.041 | 29.459 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 153 | ILE | 0 | -0.093 | 0.085 | 27.559 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 154 | ARG | 0 | 0.115 | -0.084 | 30.193 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 154 | ARG | 1 | 0.717 | 0.971 | 28.132 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 155 | SER | 0 | -0.005 | -0.112 | 31.878 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 155 | SER | 0 | -0.073 | 0.058 | 32.265 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 156 | ASN | 0 | 0.084 | -0.059 | 34.120 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 156 | ASN | 0 | -0.080 | 0.084 | 33.793 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 157 | ILE | 0 | 0.123 | -0.075 | 34.740 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 157 | ILE | 0 | -0.118 | 0.091 | 33.430 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 158 | LEU | 0 | 0.103 | -0.100 | 35.995 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 158 | LEU | 0 | -0.075 | 0.104 | 34.788 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 159 | GLN | 0 | 0.103 | -0.086 | 37.888 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 159 | GLN | 0 | -0.096 | 0.096 | 38.683 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 160 | PHE | 0 | 0.067 | -0.087 | 39.336 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 160 | PHE | 0 | -0.048 | 0.109 | 39.494 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 161 | ILE | 0 | 0.117 | -0.083 | 40.239 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 161 | ILE | 0 | -0.114 | 0.091 | 38.316 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 162 | ASN | 0 | 0.060 | -0.089 | 41.946 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 162 | ASN | 0 | -0.166 | 0.026 | 41.431 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 163 | LYS | 0 | 0.043 | -0.119 | 43.731 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 163 | LYS | 1 | 0.763 | 0.981 | 41.747 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 164 | LEU | 0 | 0.082 | -0.073 | 44.923 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 164 | LEU | 0 | -0.109 | 0.091 | 43.315 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 165 | ASP | 0 | 0.070 | -0.092 | 46.147 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 165 | ASP | -1 | -0.869 | -0.805 | 46.411 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 166 | ALA | 0 | 0.100 | -0.101 | 48.057 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 166 | ALA | 0 | -0.084 | 0.110 | 48.816 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 167 | LEU | 0 | -0.017 | -0.128 | 50.076 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 167 | LEU | 0 | -0.101 | 0.108 | 49.267 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 168 | HIS | 0 | 0.087 | -0.089 | 51.974 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 168 | HIS | 0 | -0.053 | 0.109 | 55.536 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 169 | VAL | 0 | 0.120 | -0.083 | 55.096 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 169 | VAL | 0 | -0.130 | 0.090 | 55.953 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 170 | VAL | 0 | 0.122 | -0.092 | 56.892 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 170 | VAL | 0 | -0.110 | 0.103 | 56.341 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 171 | ASN | 0 | -0.025 | -0.088 | 58.625 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 171 | ASN | 0 | -0.086 | 0.043 | 60.924 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 172 | TYR | 0 | 0.130 | -0.076 | 62.072 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 172 | TYR | 0 | -0.058 | 0.091 | 66.016 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 173 | ASN | 0 | 0.006 | -0.072 | 64.140 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 173 | ASN | 0 | -0.086 | 0.067 | 63.229 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 174 | GLY | 0 | 0.068 | -0.095 | 60.903 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 175 | LEU | 0 | 0.067 | 0.012 | 59.256 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 175 | LEU | 0 | -0.083 | 0.091 | 58.628 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 176 | LEU | 0 | 0.137 | -0.083 | 54.724 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 176 | LEU | 0 | -0.079 | 0.126 | 51.592 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 177 | SER | 0 | 0.060 | -0.084 | 54.196 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 177 | SER | 0 | -0.042 | 0.064 | 55.867 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 178 | SER | 0 | 0.035 | -0.093 | 51.325 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 178 | SER | 0 | -0.027 | 0.060 | 51.786 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 179 | ILE | 0 | 0.079 | -0.082 | 47.585 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 179 | ILE | 0 | -0.069 | 0.102 | 45.686 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 180 | GLU | 0 | 0.071 | -0.127 | 48.244 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 180 | GLU | -1 | -0.985 | -0.831 | 48.810 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 181 | ILE | 0 | 0.045 | -0.123 | 44.022 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 181 | ILE | 0 | -0.107 | 0.110 | 41.908 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 182 | GLY | 0 | -0.008 | -0.101 | 45.296 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 183 | THR | 0 | 0.011 | 0.018 | 41.768 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 183 | THR | 0 | -0.035 | 0.057 | 39.724 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 184 | SER | 0 | 0.074 | -0.064 | 41.982 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 184 | SER | 0 | -0.030 | 0.061 | 41.714 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 185 | THR | 0 | -0.077 | -0.116 | 42.266 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 185 | THR | 0 | -0.043 | 0.050 | 40.809 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 186 | HIS | 0 | 0.087 | -0.053 | 43.380 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 186 | HIS | 0 | -0.069 | 0.069 | 41.175 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 187 | THR | 0 | 0.036 | -0.073 | 44.668 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 187 | THR | 0 | 0.007 | 0.089 | 47.470 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 188 | ILE | 0 | 0.010 | -0.090 | 44.494 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 188 | ILE | 0 | -0.059 | 0.087 | 41.334 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 189 | ILE | 0 | 0.097 | -0.088 | 45.942 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 189 | ILE | 0 | -0.076 | 0.112 | 49.844 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 190 | ILE | 0 | 0.026 | -0.112 | 46.885 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 190 | ILE | 0 | -0.059 | 0.098 | 43.601 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 191 | THR | 0 | 0.048 | -0.064 | 48.237 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 191 | THR | 0 | -0.045 | 0.049 | 52.462 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 192 | ARG | 0 | 0.164 | -0.114 | 51.637 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 192 | ARG | 1 | 0.658 | 1.005 | 50.325 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 193 | THR | 0 | -0.030 | -0.102 | 52.909 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 193 | THR | 0 | -0.064 | 0.032 | 53.483 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 194 | ASN | 0 | 0.161 | -0.037 | 54.530 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 194 | ASN | 0 | -0.097 | 0.056 | 58.441 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 195 | MET | 0 | -0.033 | -0.120 | 54.493 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 195 | MET | 0 | -0.072 | 0.095 | 54.286 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 196 | GLY | 0 | 0.021 | -0.109 | 50.553 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 197 | PHE | 0 | 0.117 | 0.037 | 47.904 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 197 | PHE | 0 | -0.076 | 0.105 | 47.001 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 198 | LEU | 0 | 0.157 | -0.087 | 48.769 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 198 | LEU | 0 | -0.132 | 0.090 | 51.864 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 199 | VAL | 0 | 0.057 | -0.108 | 46.563 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 199 | VAL | 0 | -0.118 | 0.088 | 44.474 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 200 | GLU | 0 | 0.086 | -0.089 | 47.938 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 200 | GLU | -1 | -0.879 | -0.781 | 50.105 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 201 | VAL | 0 | 0.133 | -0.083 | 45.598 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 201 | VAL | 0 | -0.124 | 0.083 | 43.718 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 202 | GLN | 0 | 0.066 | -0.100 | 47.009 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 202 | GLN | 0 | -0.069 | 0.072 | 49.751 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 203 | GLU | 0 | -0.035 | -0.099 | 47.033 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 203 | GLU | -1 | -0.725 | -0.842 | 44.433 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 217 | VAL | 0 | 0.116 | 0.031 | 50.450 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 217 | VAL | 0 | -0.091 | 0.093 | 50.644 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 218 | LYS | 0 | 0.047 | -0.118 | 47.169 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 218 | LYS | 1 | 0.774 | 1.003 | 44.500 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 219 | PHE | 0 | 0.075 | -0.102 | 48.599 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 219 | PHE | 0 | -0.073 | 0.105 | 50.711 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 220 | SER | 0 | 0.077 | -0.080 | 47.303 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 220 | SER | 0 | -0.099 | 0.022 | 46.634 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 221 | LEU | 0 | 0.137 | -0.077 | 48.391 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 221 | LEU | 0 | -0.164 | 0.075 | 50.703 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 222 | LEU | 0 | 0.114 | -0.115 | 45.514 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 222 | LEU | 0 | -0.063 | 0.136 | 42.705 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 223 | HIS | 0 | 0.094 | -0.059 | 46.745 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 223 | HIS | 0 | -0.074 | 0.082 | 48.113 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 224 | GLU | 0 | 0.092 | -0.116 | 46.558 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 224 | GLU | -1 | -0.870 | -0.768 | 48.564 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 225 | SER | 0 | 0.055 | -0.081 | 46.534 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 225 | SER | 0 | -0.080 | 0.030 | 46.921 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 226 | ALA | 0 | 0.098 | -0.087 | 42.870 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 226 | ALA | 0 | -0.087 | 0.097 | 42.117 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 227 | PHE | 0 | -0.038 | -0.130 | 41.532 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 227 | PHE | 0 | -0.018 | 0.096 | 40.368 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 228 | LYS | 0 | 0.085 | -0.086 | 43.235 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 228 | LYS | 1 | 0.736 | 0.999 | 46.165 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 229 | PRO | 0 | 0.005 | -0.113 | 40.244 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 230 | PHE | 0 | 0.038 | 0.008 | 40.564 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 230 | PHE | 0 | -0.078 | 0.088 | 36.894 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 231 | THR | 0 | -0.091 | -0.147 | 41.348 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 231 | THR | 0 | 0.053 | 0.056 | 45.406 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |