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: GYGG1
Calculation Name: 2Q12-A-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2Q12
Chain ID: A
UniProt ID: Q9UKG1
Base Structure: X-ray
Registration Date: 2025-07-10
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 | 484 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2500883.157683 |
|---|---|
| FMO2-HF: Nuclear repulsion | 2399012.769173 |
| FMO2-HF: Total energy | -101870.38851 |
| FMO2-MP2: Total energy | -102160.443141 |
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:13:LEU)
Summations of interaction energy for
fragment #1(A:13:LEU)
| 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. |
| 5.158 | 9.041 | 0.55 | -1.96 | -2.474 | -0.004 |
Interaction energy analysis for fragmet #1(A:13:LEU)
| 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 | 14 | GLU | -1 | -0.946 | -0.812 | 3.586 | 5.071 | 5.734 | 0.007 | -0.184 | -0.486 | 0.000 |
| 5 | A | 15 | ASP | 0 | 0.044 | -0.107 | 3.789 | -1.302 | 0.302 | -0.018 | -0.952 | -0.635 | 0.002 |
| 6 | A | 15 | ASP | -1 | -0.893 | -0.830 | 5.645 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 16 | SER | 0 | 0.056 | -0.081 | 5.216 | -0.793 | -0.733 | -0.002 | -0.001 | -0.057 | 0.000 |
| 8 | A | 16 | SER | 0 | -0.020 | 0.072 | 9.191 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 17 | PRO | 0 | -0.043 | -0.091 | 7.724 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 18 | GLN | 0 | 0.106 | -0.022 | 4.068 | -0.300 | -0.220 | 0.001 | -0.028 | -0.053 | 0.000 |
| 11 | A | 18 | GLN | 0 | -0.049 | 0.132 | 2.783 | 1.299 | 2.623 | 0.559 | -0.746 | -1.137 | -0.006 |
| 12 | A | 19 | THR | 0 | 0.023 | -0.075 | 4.494 | 0.269 | 0.306 | -0.001 | -0.018 | -0.017 | 0.000 |
| 13 | A | 19 | THR | 0 | -0.084 | 0.035 | 4.024 | -1.244 | -1.182 | 0.007 | -0.023 | -0.047 | 0.000 |
| 14 | A | 20 | ARG | 0 | 0.136 | -0.065 | 5.131 | 0.283 | 0.299 | -0.002 | -0.002 | -0.012 | 0.000 |
| 15 | A | 20 | ARG | 1 | 0.829 | 1.059 | 9.562 | 0.503 | 0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 21 | SER | 0 | 0.028 | -0.080 | 8.313 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 21 | SER | 0 | -0.042 | 0.064 | 8.067 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 22 | LEU | 0 | 0.116 | -0.102 | 6.691 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 22 | LEU | 0 | -0.087 | 0.126 | 5.192 | -0.128 | -0.091 | -0.001 | -0.006 | -0.030 | 0.000 |
| 20 | A | 23 | LEU | 0 | 0.099 | -0.132 | 8.040 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 23 | LEU | 0 | -0.103 | 0.105 | 9.065 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 24 | GLY | 0 | -0.033 | -0.095 | 9.747 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 25 | VAL | 0 | 0.199 | 0.026 | 11.621 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 25 | VAL | 0 | -0.092 | 0.124 | 11.304 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 26 | PHE | 0 | 0.054 | -0.110 | 11.486 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | PHE | 0 | -0.126 | 0.087 | 8.873 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | GLU | 0 | 0.132 | -0.086 | 12.761 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 27 | GLU | -1 | -0.940 | -0.780 | 14.629 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 28 | GLU | 0 | 0.035 | -0.168 | 15.386 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 28 | GLU | -1 | -0.990 | -0.832 | 16.515 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 29 | ASP | 0 | 0.091 | -0.085 | 16.065 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 29 | ASP | -1 | -0.924 | -0.794 | 15.909 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 30 | ALA | 0 | 0.050 | -0.106 | 16.760 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 30 | ALA | 0 | -0.040 | 0.098 | 16.912 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 31 | THR | 0 | -0.018 | -0.100 | 18.507 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 31 | THR | 0 | -0.061 | 0.074 | 19.942 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 32 | ALA | 0 | 0.137 | -0.153 | 20.807 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 32 | ALA | 0 | -0.071 | 0.159 | 21.293 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 33 | ILE | 0 | 0.020 | -0.111 | 21.159 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 33 | ILE | 0 | -0.113 | 0.092 | 18.419 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 34 | SER | 0 | 0.076 | -0.102 | 22.425 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 34 | SER | 0 | -0.027 | 0.076 | 23.282 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 35 | ASN | 0 | 0.104 | -0.068 | 24.446 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 35 | ASN | 0 | -0.133 | 0.080 | 26.045 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 36 | TYR | 0 | 0.143 | -0.075 | 26.100 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 36 | TYR | 0 | -0.074 | 0.107 | 26.103 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 37 | MET | 0 | 0.048 | -0.108 | 26.386 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 37 | MET | 0 | -0.122 | 0.101 | 24.723 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 38 | ASN | 0 | 0.131 | -0.065 | 27.705 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 38 | ASN | 0 | -0.122 | 0.080 | 27.424 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 39 | GLN | 0 | 0.125 | -0.135 | 30.001 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 39 | GLN | 0 | -0.101 | 0.096 | 31.167 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 40 | LEU | 0 | 0.027 | -0.102 | 30.938 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 40 | LEU | 0 | -0.077 | 0.100 | 29.531 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 41 | TYR | 0 | 0.141 | -0.065 | 31.455 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 41 | TYR | 0 | -0.063 | 0.097 | 31.255 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 42 | GLN | 0 | 0.046 | -0.077 | 32.998 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 42 | GLN | 0 | -0.115 | 0.056 | 34.140 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 43 | ALA | 0 | 0.145 | -0.150 | 35.580 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 43 | ALA | 0 | -0.089 | 0.142 | 35.935 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 44 | MET | 0 | 0.015 | -0.111 | 35.972 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 44 | MET | 0 | -0.090 | 0.102 | 32.640 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 45 | HIS | 0 | 0.210 | -0.076 | 37.022 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 45 | HIS | 0 | -0.148 | 0.085 | 37.186 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 46 | ARG | 0 | 0.051 | -0.084 | 38.753 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 46 | ARG | 1 | 0.850 | 1.036 | 40.678 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 47 | ILE | 0 | 0.068 | -0.065 | 40.655 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 47 | ILE | 0 | -0.088 | 0.062 | 39.154 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 48 | TYR | 0 | 0.076 | -0.066 | 40.901 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 48 | TYR | 0 | -0.067 | 0.080 | 40.159 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 49 | ASP | 0 | 0.086 | -0.102 | 42.196 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 49 | ASP | -1 | -0.989 | -0.854 | 43.221 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 50 | ALA | 0 | 0.196 | -0.093 | 44.712 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 50 | ALA | 0 | -0.143 | 0.115 | 45.963 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 51 | GLN | 0 | 0.028 | -0.110 | 45.715 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 51 | GLN | 0 | -0.053 | 0.107 | 45.238 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 52 | ASN | 0 | 0.154 | -0.036 | 46.341 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 52 | ASN | 0 | -0.072 | 0.047 | 44.111 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 53 | GLU | 0 | 0.079 | -0.071 | 48.010 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 53 | GLU | -1 | -1.022 | -0.882 | 49.885 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 54 | LEU | 0 | 0.100 | -0.136 | 50.221 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 54 | LEU | 0 | -0.084 | 0.123 | 50.478 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 55 | SER | 0 | -0.004 | -0.080 | 50.875 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 55 | SER | 0 | -0.027 | 0.081 | 49.811 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 56 | ALA | 0 | 0.077 | -0.080 | 52.320 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 56 | ALA | 0 | -0.061 | 0.101 | 52.866 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 57 | ALA | 0 | 0.074 | -0.136 | 54.249 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 57 | ALA | 0 | -0.061 | 0.137 | 55.487 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 58 | THR | 0 | 0.012 | -0.086 | 55.651 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 58 | THR | 0 | -0.075 | 0.063 | 54.916 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 59 | HIS | 0 | 0.172 | -0.077 | 56.609 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 59 | HIS | 0 | -0.153 | 0.080 | 56.439 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 60 | LEU | 0 | 0.120 | -0.131 | 58.275 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 60 | LEU | 0 | -0.147 | 0.117 | 59.178 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 61 | THR | 0 | 0.025 | -0.095 | 60.259 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 61 | THR | 0 | -0.033 | 0.068 | 60.293 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 62 | SER | 0 | 0.056 | -0.067 | 61.399 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 62 | SER | 0 | -0.048 | 0.067 | 61.418 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 63 | LYS | 0 | 0.117 | -0.077 | 62.567 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 63 | LYS | 1 | 0.843 | 1.054 | 62.160 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 64 | LEU | 0 | 0.017 | -0.167 | 64.255 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 64 | LEU | 0 | -0.125 | 0.115 | 64.791 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 65 | LEU | 0 | 0.137 | -0.061 | 66.216 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 65 | LEU | 0 | -0.081 | 0.098 | 65.298 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 66 | LYS | 0 | 0.093 | -0.078 | 67.261 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 66 | LYS | 1 | 0.790 | 1.030 | 64.596 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 67 | GLU | 0 | 0.001 | -0.125 | 68.875 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 67 | GLU | -1 | -1.040 | -0.883 | 68.066 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 68 | TYR | 0 | 0.083 | -0.121 | 70.661 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 68 | TYR | -1 | -0.942 | -0.784 | 72.223 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 69 | GLU | 0 | 0.136 | -0.080 | 73.166 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 69 | GLU | -1 | -1.020 | -0.849 | 72.875 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 70 | LYS | 0 | -0.035 | -0.115 | 74.337 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 70 | LYS | 1 | 0.818 | 1.027 | 70.650 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 71 | GLN | 0 | 0.061 | -0.129 | 75.604 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 71 | GLN | 0 | -0.125 | 0.091 | 72.525 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 72 | ARG | 0 | 0.110 | -0.055 | 76.749 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 72 | ARG | 1 | 0.784 | 1.017 | 80.015 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 73 | PHE | 0 | 0.058 | -0.150 | 80.467 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 73 | PHE | 0 | -0.038 | 0.174 | 76.381 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 74 | PRO | 0 | -0.050 | -0.150 | 82.227 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 75 | LEU | 0 | -0.011 | -0.001 | 86.011 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 75 | LEU | 0 | -0.047 | 0.116 | 87.627 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 76 | GLY | 0 | 0.021 | -0.125 | 85.048 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 77 | GLY | 0 | 0.006 | -0.021 | 80.967 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 78 | ASP | 0 | -0.018 | -0.023 | 79.135 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 78 | ASP | -1 | -0.810 | -0.877 | 78.329 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 79 | ASP | 0 | 0.354 | 0.041 | 78.709 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 79 | ASP | -1 | -0.953 | -0.847 | 80.856 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 80 | GLU | 0 | -0.164 | -0.254 | 79.588 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 80 | GLU | -1 | -1.005 | -0.738 | 80.300 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 81 | VAL | 0 | 0.052 | -0.115 | 78.856 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 81 | VAL | 0 | -0.081 | 0.094 | 78.801 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 82 | MET | 0 | 0.052 | -0.117 | 76.458 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 82 | MET | 0 | -0.084 | 0.097 | 76.232 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 83 | SER | 0 | -0.012 | -0.175 | 74.911 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 83 | SER | -1 | -0.745 | -0.741 | 76.272 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 84 | SER | 0 | 0.019 | -0.101 | 73.933 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 84 | SER | 0 | -0.083 | 0.054 | 75.622 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 85 | THR | 0 | 0.010 | -0.095 | 72.928 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 85 | THR | 0 | -0.070 | 0.072 | 72.340 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 86 | LEU | 0 | 0.031 | -0.133 | 70.528 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 86 | LEU | 0 | -0.034 | 0.138 | 70.390 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 87 | GLN | 0 | 0.143 | -0.103 | 69.156 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 87 | GLN | 0 | -0.084 | 0.122 | 68.778 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 88 | GLN | 0 | 0.031 | -0.111 | 68.469 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 88 | GLN | 0 | -0.047 | 0.103 | 69.499 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 89 | PHE | 0 | 0.068 | -0.085 | 66.543 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 89 | PHE | 0 | -0.069 | 0.087 | 65.799 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 90 | SER | 0 | 0.035 | -0.131 | 64.763 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 90 | SER | 0 | -0.068 | 0.080 | 66.059 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 91 | LYS | 0 | 0.086 | -0.083 | 63.819 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 91 | LYS | 1 | 0.864 | 1.076 | 64.432 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 92 | VAL | 0 | 0.051 | -0.092 | 62.315 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 92 | VAL | 0 | -0.029 | 0.131 | 61.498 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 93 | ILE | 0 | 0.103 | -0.104 | 60.327 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 93 | ILE | 0 | -0.092 | 0.106 | 60.025 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 94 | ASP | 0 | 0.090 | -0.101 | 59.125 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 94 | ASP | -1 | -1.024 | -0.874 | 60.015 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 95 | GLU | 0 | 0.084 | -0.154 | 58.220 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 95 | GLU | -1 | -1.000 | -0.813 | 58.446 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 96 | LEU | 0 | 0.050 | -0.103 | 55.839 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 96 | LEU | 0 | -0.056 | 0.119 | 55.946 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 97 | SER | 0 | 0.007 | -0.098 | 54.502 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 97 | SER | 0 | 0.003 | 0.089 | 55.425 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 98 | SER | 0 | -0.025 | -0.103 | 53.756 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 98 | SER | 0 | -0.056 | 0.076 | 54.669 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 99 | CYS | 0 | 0.071 | -0.118 | 51.532 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 99 | CYS | 0 | -0.111 | 0.107 | 51.670 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 100 | HIS | 0 | 0.076 | -0.103 | 49.890 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 100 | HIS | 0 | -0.138 | 0.074 | 50.151 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 101 | ALA | 0 | 0.179 | -0.074 | 49.069 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 101 | ALA | 0 | -0.072 | 0.106 | 51.324 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 102 | VAL | 0 | 0.065 | -0.137 | 48.216 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 102 | VAL | 0 | -0.098 | 0.136 | 47.182 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 103 | LEU | 0 | 0.103 | -0.102 | 45.462 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 103 | LEU | 0 | -0.111 | 0.097 | 43.958 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 104 | SER | 0 | 0.010 | -0.117 | 44.193 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 104 | SER | 0 | -0.001 | 0.108 | 46.568 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 105 | THR | 0 | 0.027 | -0.138 | 43.733 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 105 | THR | 0 | -0.027 | 0.094 | 44.125 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 106 | GLN | 0 | 0.018 | -0.057 | 41.739 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 106 | GLN | 0 | -0.080 | 0.071 | 41.440 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 107 | LEU | 0 | 0.063 | -0.118 | 39.935 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 107 | LEU | 0 | -0.081 | 0.110 | 39.909 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 108 | ALA | 0 | 0.043 | -0.106 | 38.887 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 108 | ALA | 0 | -0.018 | 0.110 | 40.918 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 109 | ASP | 0 | 0.061 | -0.130 | 37.824 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 109 | ASP | -1 | -1.000 | -0.822 | 38.762 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 110 | ALA | 0 | 0.100 | -0.118 | 35.774 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 110 | ALA | 0 | -0.104 | 0.098 | 36.536 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 111 | MET | 0 | 0.073 | -0.089 | 34.726 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 111 | MET | 0 | -0.147 | 0.077 | 35.493 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 112 | MET | 0 | 0.123 | -0.128 | 34.169 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 112 | MET | 0 | -0.102 | 0.155 | 35.713 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 113 | PHE | 0 | 0.034 | -0.095 | 34.130 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 113 | PHE | 0 | -0.053 | 0.122 | 31.362 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 114 | PRO | 0 | 0.059 | -0.082 | 30.085 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 115 | ILE | 0 | 0.055 | -0.006 | 29.106 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 115 | ILE | 0 | -0.057 | 0.118 | 28.713 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 116 | THR | 0 | 0.012 | -0.113 | 29.792 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 116 | THR | 0 | -0.015 | 0.054 | 32.605 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 117 | GLN | 0 | 0.101 | -0.097 | 29.221 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 117 | GLN | 0 | -0.123 | 0.111 | 27.216 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 118 | PHE | 0 | 0.038 | -0.082 | 25.482 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 118 | PHE | 0 | 0.002 | 0.090 | 21.807 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 119 | LYS | 0 | 0.064 | -0.093 | 25.338 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 119 | LYS | 1 | 0.781 | 1.038 | 28.747 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 120 | GLU | 0 | 0.032 | -0.138 | 27.069 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 120 | GLU | -1 | -0.928 | -0.840 | 30.258 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 121 | ARG | 0 | 0.047 | -0.099 | 26.323 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 121 | ARG | 1 | 0.722 | 0.942 | 24.262 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 122 | ASP | 0 | 0.066 | -0.069 | 22.445 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 122 | ASP | -1 | -0.862 | -0.755 | 21.633 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 123 | LEU | 0 | 0.154 | -0.116 | 21.657 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 123 | LEU | 0 | -0.104 | 0.119 | 22.013 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 124 | LYS | 0 | 0.147 | -0.089 | 22.992 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 124 | LYS | 1 | 0.882 | 1.091 | 25.738 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 125 | GLU | 0 | 0.088 | -0.154 | 21.425 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 125 | GLU | -1 | -1.034 | -0.811 | 19.630 | -0.417 | -0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 126 | ILE | 0 | 0.028 | -0.140 | 18.554 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 126 | ILE | 0 | -0.081 | 0.140 | 16.669 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 127 | LEU | 0 | 0.081 | -0.107 | 19.344 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 127 | LEU | 0 | -0.048 | 0.118 | 21.795 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 128 | THR | 0 | 0.045 | -0.095 | 21.785 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 128 | THR | 0 | -0.093 | 0.055 | 22.397 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 129 | LEU | 0 | 0.014 | -0.121 | 17.905 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 129 | LEU | 0 | -0.072 | 0.109 | 16.522 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 130 | LYS | 0 | 0.127 | -0.113 | 17.593 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 130 | LYS | 1 | 0.817 | 1.079 | 18.148 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 131 | GLU | 0 | 0.057 | -0.104 | 18.629 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 131 | GLU | -1 | -0.995 | -0.844 | 22.722 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 132 | VAL | 0 | 0.082 | -0.112 | 20.556 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 132 | VAL | 0 | -0.108 | 0.092 | 19.045 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 133 | PHE | 0 | 0.087 | -0.066 | 16.422 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 133 | PHE | 0 | -0.040 | 0.080 | 13.683 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 134 | GLN | 0 | 0.091 | -0.129 | 17.742 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 134 | GLN | 0 | -0.089 | 0.140 | 20.393 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 135 | ILE | 0 | 0.135 | -0.108 | 20.122 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 135 | ILE | 0 | -0.101 | 0.115 | 22.793 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 136 | ALA | 0 | 0.096 | -0.156 | 19.117 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 136 | ALA | 0 | -0.134 | 0.149 | 18.334 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 137 | SER | 0 | -0.008 | -0.128 | 18.708 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 137 | SER | 0 | -0.073 | 0.079 | 17.388 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 138 | ASN | 0 | 0.104 | -0.053 | 19.337 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 138 | ASN | 0 | -0.059 | 0.064 | 23.458 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 139 | ASP | 0 | 0.101 | -0.104 | 22.903 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 139 | ASP | -1 | -1.051 | -0.844 | 22.672 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 140 | HIS | 0 | 0.095 | -0.083 | 19.994 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 140 | HIS | 0 | -0.130 | 0.023 | 18.727 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 141 | ASP | 0 | 0.062 | -0.146 | 21.533 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 141 | ASP | -1 | -1.011 | -0.820 | 21.016 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 142 | ALA | 0 | 0.090 | -0.106 | 23.047 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 142 | ALA | 0 | -0.072 | 0.115 | 26.503 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 143 | ALA | 0 | 0.016 | -0.128 | 24.632 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 143 | ALA | 0 | -0.034 | 0.136 | 23.604 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 144 | ILE | 0 | 0.026 | -0.127 | 23.435 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 144 | ILE | 0 | -0.054 | 0.129 | 21.128 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 145 | ASN | 0 | 0.144 | -0.097 | 24.632 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 145 | ASN | 0 | -0.135 | 0.083 | 27.291 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 146 | ARG | 0 | 0.102 | -0.132 | 27.824 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 146 | ARG | 1 | 0.798 | 1.074 | 29.000 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 147 | TYR | 0 | 0.133 | -0.116 | 27.301 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 147 | TYR | 0 | -0.075 | 0.124 | 26.768 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 148 | SER | 0 | 0.025 | -0.072 | 28.330 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 148 | SER | 0 | -0.068 | 0.066 | 28.291 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 149 | ARG | 0 | 0.097 | -0.060 | 29.788 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 149 | ARG | 1 | 0.858 | 1.047 | 32.616 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 150 | LEU | 0 | 0.013 | -0.136 | 32.322 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 150 | LEU | 0 | -0.085 | 0.110 | 32.354 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 151 | SER | 0 | 0.029 | -0.101 | 31.651 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 151 | SER | 0 | -0.057 | 0.056 | 30.755 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 152 | LYS | 0 | 0.000 | -0.112 | 32.891 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 152 | LYS | 1 | 0.874 | 1.080 | 32.391 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 153 | LYS | 0 | 0.088 | -0.068 | 35.937 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 153 | LYS | 1 | 0.802 | 1.040 | 37.057 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 154 | ARG | 0 | 0.150 | -0.075 | 37.831 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 154 | ARG | 1 | 0.863 | 1.066 | 41.948 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 155 | GLU | 0 | -0.042 | -0.160 | 38.069 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 155 | GLU | -1 | -0.904 | -0.800 | 37.380 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 156 | ASN | 0 | 0.111 | -0.054 | 39.183 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 156 | ASN | 0 | -0.056 | 0.056 | 39.101 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 157 | ASP | 0 | 0.113 | -0.131 | 36.283 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 157 | ASP | -1 | -0.961 | -0.817 | 36.496 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 158 | LYS | 0 | 0.081 | -0.052 | 35.035 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 158 | LYS | 1 | 0.877 | 1.043 | 36.770 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 159 | VAL | 0 | 0.119 | -0.054 | 34.518 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 159 | VAL | 0 | -0.070 | 0.091 | 34.595 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 160 | LYS | 0 | 0.136 | -0.087 | 32.665 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 160 | LYS | 1 | 0.815 | 1.044 | 32.973 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 161 | TYR | 0 | 0.073 | -0.103 | 30.825 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 161 | TYR | 0 | -0.110 | 0.080 | 31.125 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 162 | GLU | 0 | 0.189 | -0.059 | 29.632 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 162 | GLU | -1 | -1.013 | -0.849 | 31.314 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 163 | VAL | 0 | 0.109 | -0.043 | 29.012 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 163 | VAL | 0 | -0.133 | 0.062 | 28.793 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 164 | THR | 0 | -0.013 | -0.123 | 26.285 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 164 | THR | 0 | -0.048 | 0.053 | 25.566 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 165 | GLU | 0 | 0.070 | -0.087 | 24.850 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 165 | GLU | -1 | -1.003 | -0.838 | 27.155 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 166 | ASP | 0 | 0.113 | -0.172 | 24.585 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 166 | ASP | -1 | -0.964 | -0.798 | 26.362 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 167 | VAL | 0 | 0.075 | -0.093 | 22.854 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 167 | VAL | 0 | -0.084 | 0.114 | 21.354 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 168 | TYR | 0 | 0.012 | -0.142 | 20.233 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 168 | TYR | 0 | -0.030 | 0.106 | 20.926 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 169 | THR | 0 | -0.020 | -0.100 | 19.712 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 169 | THR | 0 | -0.029 | 0.097 | 23.065 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 170 | SER | 0 | 0.039 | -0.085 | 20.461 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 170 | SER | 0 | 0.013 | 0.107 | 21.759 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 171 | ARG | 0 | 0.067 | -0.108 | 17.432 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 171 | ARG | 1 | 0.836 | 1.061 | 11.823 | 0.807 | 0.807 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 172 | LYS | 0 | 0.121 | -0.082 | 15.746 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 172 | LYS | 1 | 0.892 | 1.083 | 16.228 | 0.718 | 0.718 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 173 | LYS | 0 | 0.070 | -0.094 | 15.857 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 173 | LYS | 1 | 0.908 | 1.092 | 19.632 | 0.397 | 0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 174 | GLN | 0 | 0.129 | -0.074 | 16.220 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 174 | GLN | 0 | -0.083 | 0.095 | 14.772 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 175 | HIS | 0 | 0.071 | -0.109 | 12.119 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 175 | HIS | 0 | -0.064 | 0.103 | 8.062 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 176 | GLN | 0 | 0.021 | -0.102 | 11.870 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 176 | GLN | 0 | -0.059 | 0.083 | 14.961 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 177 | THR | 0 | -0.020 | -0.098 | 13.884 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 177 | THR | 0 | -0.016 | 0.082 | 16.443 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 178 | MET | 0 | 0.143 | -0.051 | 11.647 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 178 | MET | 0 | -0.128 | 0.071 | 8.125 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 179 | MET | 0 | 0.083 | -0.096 | 9.604 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 179 | MET | 0 | -0.115 | 0.088 | 6.060 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 180 | HIS | 0 | 0.069 | -0.083 | 10.516 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 180 | HIS | 0 | -0.091 | 0.069 | 15.226 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 181 | TYR | 0 | 0.141 | -0.064 | 13.677 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 181 | TYR | 0 | -0.116 | 0.041 | 13.217 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 182 | PHE | 0 | 0.110 | -0.087 | 9.093 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 182 | PHE | 0 | -0.105 | 0.085 | 5.925 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 183 | CYS | 0 | 0.120 | -0.102 | 10.448 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 183 | CYS | 0 | -0.130 | 0.090 | 11.537 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 184 | ALA | 0 | 0.042 | -0.106 | 11.472 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 184 | ALA | 0 | 0.005 | 0.118 | 15.644 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 185 | LEU | 0 | 0.077 | -0.123 | 13.027 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 185 | LEU | 0 | -0.085 | 0.122 | 12.085 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 186 | ASN | 0 | 0.127 | -0.076 | 10.695 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 186 | ASN | 0 | -0.137 | 0.067 | 9.776 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 187 | THR | 0 | 0.037 | -0.087 | 11.830 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 187 | THR | 0 | -0.075 | 0.075 | 14.197 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 188 | LEU | 0 | 0.067 | -0.139 | 15.080 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 188 | LEU | 0 | -0.042 | 0.145 | 16.344 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 189 | GLN | 0 | 0.099 | -0.113 | 14.816 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 189 | GLN | 0 | -0.157 | 0.074 | 13.245 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 190 | TYR | 0 | 0.065 | -0.144 | 16.176 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 190 | TYR | 0 | -0.121 | 0.098 | 12.897 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 191 | LYS | 0 | 0.067 | -0.100 | 17.911 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 191 | LYS | 1 | 0.793 | 1.033 | 19.459 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 192 | LYS | 0 | 0.152 | -0.076 | 19.936 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 192 | LYS | 1 | 0.879 | 1.090 | 19.911 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 193 | LYS | 0 | 0.003 | -0.125 | 20.788 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 193 | LYS | 1 | 0.895 | 1.070 | 17.821 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 194 | ILE | 0 | 0.078 | -0.064 | 22.304 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 194 | ILE | 0 | -0.054 | 0.095 | 21.645 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 195 | ALA | 0 | 0.135 | -0.112 | 24.230 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 195 | ALA | 0 | -0.068 | 0.126 | 25.038 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 196 | LEU | 0 | 0.035 | -0.138 | 25.582 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 196 | LEU | 0 | -0.128 | 0.094 | 24.320 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 197 | LEU | 0 | 0.060 | -0.115 | 26.734 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 197 | LEU | 0 | -0.080 | 0.110 | 25.558 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 198 | GLU | 0 | 0.040 | -0.123 | 28.159 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 198 | GLU | -1 | -0.979 | -0.836 | 27.950 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 199 | PRO | 0 | 0.023 | -0.082 | 29.599 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 200 | LEU | 0 | 0.106 | 0.012 | 31.820 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 200 | LEU | 0 | -0.091 | 0.087 | 30.685 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 201 | LEU | 0 | 0.090 | -0.105 | 32.589 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 201 | LEU | 0 | -0.114 | 0.110 | 31.935 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 202 | GLY | 0 | -0.016 | -0.109 | 34.131 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 203 | TYR | 0 | 0.158 | 0.009 | 36.122 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 203 | TYR | 0 | -0.103 | 0.074 | 36.929 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 204 | MET | 0 | 0.057 | -0.087 | 37.305 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 204 | MET | 0 | -0.106 | 0.086 | 37.125 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 205 | GLN | 0 | 0.065 | -0.094 | 38.304 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 205 | GLN | 0 | -0.091 | 0.067 | 36.437 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 206 | ALA | 0 | 0.100 | -0.091 | 40.010 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 206 | ALA | 0 | -0.039 | 0.108 | 41.076 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 207 | GLN | 0 | 0.085 | -0.084 | 41.944 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 207 | GLN | 0 | -0.077 | 0.070 | 42.031 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 208 | ILE | 0 | 0.115 | -0.086 | 43.017 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 208 | ILE | 0 | -0.149 | 0.100 | 41.153 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 209 | SER | 0 | 0.039 | -0.088 | 44.524 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 209 | SER | 0 | -0.033 | 0.083 | 44.461 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 210 | PHE | 0 | 0.058 | -0.070 | 46.348 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 210 | PHE | 0 | -0.105 | 0.080 | 46.785 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 211 | PHE | 0 | 0.108 | -0.069 | 47.730 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 211 | PHE | 0 | -0.163 | 0.051 | 46.373 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 212 | LYS | 0 | 0.093 | -0.083 | 48.948 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 212 | LYS | 1 | 0.849 | 1.061 | 47.873 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 213 | MET | 0 | 0.148 | -0.064 | 50.526 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 213 | MET | 0 | -0.113 | 0.082 | 51.084 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 214 | GLY | 0 | 0.010 | -0.113 | 52.096 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 215 | SER | 0 | 0.081 | 0.031 | 53.334 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 215 | SER | 0 | -0.063 | 0.055 | 53.520 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 216 | GLU | 0 | 0.021 | -0.105 | 54.860 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 216 | GLU | -1 | -1.066 | -0.884 | 53.313 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 217 | ASN | 0 | -0.006 | -0.097 | 56.623 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 217 | ASN | 0 | -0.073 | 0.066 | 56.844 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 218 | LEU | 0 | 0.066 | -0.118 | 58.569 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 218 | LEU | 0 | -0.102 | 0.109 | 57.184 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 219 | ASN | 0 | 0.134 | -0.020 | 60.210 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 219 | ASN | 0 | -0.098 | 0.024 | 62.047 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 220 | GLU | 0 | 0.246 | -0.080 | 62.702 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 220 | GLU | -1 | -1.047 | -0.858 | 65.417 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 221 | GLN | 0 | 0.097 | -0.090 | 65.929 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 221 | GLN | 0 | -0.114 | 0.086 | 67.020 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 222 | LEU | 0 | 0.080 | -0.103 | 64.952 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 222 | LEU | 0 | -0.097 | 0.116 | 62.652 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 223 | GLU | 0 | 0.066 | -0.146 | 66.014 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 223 | GLU | -1 | -0.968 | -0.829 | 63.522 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 224 | GLU | 0 | 0.074 | -0.113 | 67.092 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 224 | GLU | -1 | -1.027 | -0.866 | 70.824 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 225 | PHE | 0 | 0.069 | -0.109 | 69.767 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 225 | PHE | 0 | -0.096 | 0.105 | 68.261 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 226 | LEU | 0 | 0.057 | -0.141 | 68.025 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 226 | LEU | 0 | -0.072 | 0.131 | 64.818 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 227 | ALA | 0 | 0.120 | -0.125 | 69.452 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 227 | ALA | 0 | -0.082 | 0.137 | 71.134 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 228 | ASN | 0 | 0.107 | -0.110 | 71.871 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 228 | ASN | 0 | -0.122 | 0.096 | 73.915 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 229 | ILE | 0 | 0.013 | -0.122 | 72.097 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 229 | ILE | 0 | -0.035 | 0.132 | 70.985 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 230 | GLY | 0 | -0.007 | -0.094 | 72.543 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 231 | THR | 0 | -0.011 | -0.003 | 73.496 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 231 | THR | 0 | -0.036 | 0.067 | 76.177 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 232 | SER | 0 | 0.057 | -0.109 | 76.621 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 232 | SER | 0 | -0.046 | 0.097 | 76.531 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 233 | VAL | 0 | 0.105 | -0.045 | 75.351 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 233 | VAL | 0 | -0.107 | 0.063 | 73.486 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 234 | GLN | 0 | 0.044 | -0.132 | 76.824 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 234 | GLN | 0 | -0.088 | 0.078 | 75.481 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 235 | ASN | 0 | 0.064 | -0.107 | 78.870 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 235 | ASN | 0 | -0.073 | 0.093 | 81.032 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 236 | VAL | 0 | 0.120 | -0.043 | 80.388 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 236 | VAL | 0 | -0.050 | 0.112 | 79.382 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 237 | ARG | 0 | 0.075 | -0.079 | 80.371 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 237 | ARG | 1 | 0.828 | 1.024 | 74.686 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 238 | ARG | 0 | 0.098 | -0.051 | 81.462 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 238 | ARG | 1 | 0.817 | 1.025 | 81.151 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 239 | GLU | 0 | 0.075 | -0.115 | 84.641 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 239 | GLU | -1 | -1.005 | -0.853 | 84.846 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 240 | MET | 0 | 0.148 | -0.049 | 84.091 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 240 | MET | 0 | -0.162 | 0.060 | 81.964 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 241 | ASP | 0 | 0.107 | -0.128 | 85.339 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 241 | ASP | -1 | -1.058 | -0.862 | 84.542 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 242 | SER | 0 | 0.094 | -0.043 | 86.949 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 242 | SER | 0 | -0.075 | 0.029 | 89.629 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 243 | ASP | 0 | 0.059 | -0.121 | 89.081 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 243 | ASP | -1 | -0.993 | -0.828 | 88.806 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 244 | ILE | 0 | 0.055 | -0.082 | 88.938 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 244 | ILE | 0 | -0.104 | 0.050 | 85.497 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 245 | GLU | 0 | 0.061 | -0.127 | 90.085 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 245 | GLU | -1 | -1.034 | -0.850 | 91.382 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 246 | THR | 0 | 0.049 | -0.083 | 93.212 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 246 | THR | 0 | -0.057 | 0.091 | 93.772 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 247 | MET | 0 | 0.158 | -0.094 | 92.559 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 247 | MET | 0 | -0.134 | 0.111 | 91.373 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 248 | GLN | 0 | 0.073 | -0.125 | 93.899 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 248 | GLN | 0 | -0.087 | 0.088 | 91.596 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 249 | GLN | 0 | 0.120 | -0.094 | 95.260 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 249 | GLN | 0 | -0.142 | 0.098 | 98.562 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 250 | THR | 0 | 0.032 | -0.083 | 97.527 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 250 | THR | 0 | -0.088 | 0.043 | 96.760 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 251 | ILE | 0 | 0.021 | -0.057 | 96.813 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 251 | ILE | 0 | -0.088 | 0.048 | 93.467 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 252 | GLU | 0 | 0.060 | -0.141 | 98.101 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 252 | GLU | -1 | -1.009 | -0.841 | 99.260 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 253 | ASP | 0 | 0.124 | -0.075 | 101.083 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 253 | ASP | -1 | -1.022 | -0.877 | 102.286 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 254 | LEU | 0 | 0.043 | -0.129 | 101.023 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 254 | LEU | 0 | -0.112 | 0.082 | 98.743 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 255 | GLU | 0 | 0.087 | -0.134 | 101.850 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 255 | GLU | -1 | -1.037 | -0.844 | 100.359 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 256 | VAL | 0 | 0.061 | -0.073 | 102.818 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 256 | VAL | 0 | -0.109 | 0.066 | 105.486 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 257 | ALA | 0 | 0.077 | -0.089 | 105.659 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 257 | ALA | 0 | -0.093 | 0.078 | 105.207 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 258 | SER | 0 | -0.114 | -0.148 | 104.042 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 258 | SER | 0 | -0.058 | 0.072 | 103.348 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 259 | ASP | 0 | -0.224 | -0.232 | 105.446 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 259 | ASP | -1 | -0.820 | -0.855 | 107.414 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |