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: G8691
Calculation Name: 2VSG-A-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2VSG
Chain ID: A
UniProt ID: P26329
Base Structure: X-ray
Registration Date: 2025-07-14
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 | 674 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -4565357.034426 |
|---|---|
| FMO2-HF: Nuclear repulsion | 4431275.05872 |
| FMO2-HF: Total energy | -134081.975706 |
| FMO2-MP2: Total energy | -134473.262766 |
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:1:THR)
Summations of interaction energy for
fragment #1(A:1:THR)
| 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. |
| 4.165 | 1.306 | 10.514 | -0.7 | -6.958 | -0.015 |
Interaction energy analysis for fragmet #1(A:1:THR)
| 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 | 2 | HIS | 0 | -0.106 | 0.075 | 2.810 | 2.083 | 1.797 | -0.005 | 0.599 | -0.308 | 0.000 |
| 5 | A | 3 | PHE | 0 | 0.112 | -0.164 | 3.847 | -0.392 | 0.635 | -0.001 | -0.489 | -0.536 | 0.002 |
| 6 | A | 3 | PHE | 0 | -0.035 | 0.141 | 2.554 | -1.184 | -0.273 | 2.849 | -1.929 | -1.832 | -0.003 |
| 7 | A | 4 | GLY | 0 | -0.020 | -0.020 | 5.276 | 0.152 | 0.240 | -0.002 | -0.004 | -0.083 | 0.000 |
| 8 | A | 5 | VAL | 0 | 0.083 | -0.038 | 8.399 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 5 | VAL | 0 | -0.056 | 0.131 | 10.824 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 6 | LYS | 0 | 0.140 | -0.120 | 10.979 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 6 | LYS | 1 | 0.793 | 1.080 | 11.246 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 7 | TYR | 0 | 0.120 | -0.103 | 12.425 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 7 | TYR | 0 | -0.110 | 0.130 | 15.462 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 8 | GLU | 0 | 0.062 | -0.124 | 15.736 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 8 | GLU | -1 | -0.993 | -0.857 | 15.870 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 9 | LEU | 0 | 0.077 | -0.112 | 15.172 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 9 | LEU | 0 | -0.085 | 0.088 | 13.615 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 10 | TRP | 0 | 0.089 | -0.097 | 16.169 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 10 | TRP | 0 | -0.138 | 0.107 | 14.876 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 11 | GLN | 0 | 0.205 | -0.080 | 17.767 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 11 | GLN | 0 | -0.145 | 0.107 | 19.700 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 12 | PRO | 0 | -0.011 | -0.133 | 19.747 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 13 | GLU | 0 | 0.113 | -0.007 | 21.232 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 13 | GLU | -1 | -0.932 | -0.814 | 19.790 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 14 | CYS | 0 | 0.065 | -0.156 | 22.413 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 14 | CYS | 0 | -0.280 | 0.206 | 22.454 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 15 | GLU | 0 | 0.104 | -0.053 | 24.091 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 15 | GLU | -1 | -1.005 | -0.845 | 25.765 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 16 | LEU | 0 | 0.190 | -0.103 | 25.898 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 16 | LEU | 0 | -0.090 | 0.116 | 25.830 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 17 | THR | 0 | 0.057 | -0.082 | 26.681 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 17 | THR | 0 | -0.144 | 0.044 | 25.614 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 18 | ALA | 0 | 0.067 | -0.150 | 28.224 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 18 | ALA | 0 | -0.091 | 0.130 | 29.790 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 19 | GLU | 0 | 0.054 | -0.124 | 30.323 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 19 | GLU | -1 | -0.909 | -0.792 | 30.938 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 20 | LEU | 0 | 0.115 | -0.116 | 31.216 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 20 | LEU | 0 | -0.116 | 0.146 | 29.252 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 21 | ARG | 0 | 0.102 | -0.124 | 32.641 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 21 | ARG | 1 | 0.781 | 1.062 | 29.723 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 22 | LYS | 0 | 0.066 | -0.201 | 34.417 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 22 | LYS | 1 | 0.893 | 1.149 | 35.142 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 23 | THR | 0 | 0.003 | -0.069 | 36.690 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 23 | THR | 0 | -0.074 | 0.068 | 35.973 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 24 | ALA | 0 | 0.044 | -0.093 | 38.601 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 24 | ALA | 0 | -0.091 | 0.101 | 39.740 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 25 | GLY | 0 | -0.010 | -0.103 | 40.538 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 26 | VAL | 0 | 0.185 | 0.052 | 41.292 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 26 | VAL | 0 | -0.114 | 0.110 | 40.388 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 27 | ALA | 0 | 0.080 | -0.143 | 42.436 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 27 | ALA | 0 | -0.059 | 0.131 | 42.629 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 28 | LYS | 0 | 0.090 | -0.134 | 44.253 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 28 | LYS | 1 | 0.831 | 1.115 | 45.348 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 29 | MET | 0 | 0.057 | -0.146 | 46.036 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 29 | MET | 0 | -0.131 | 0.191 | 46.013 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 30 | LYS | 0 | 0.137 | -0.126 | 46.983 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 30 | LYS | 1 | 0.778 | 1.066 | 45.321 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 31 | VAL | 0 | 0.051 | -0.154 | 48.624 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 31 | VAL | 0 | -0.094 | 0.161 | 48.517 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 32 | ASN | 0 | 0.141 | -0.134 | 50.412 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 32 | ASN | 0 | -0.175 | 0.110 | 50.589 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 33 | SER | 0 | 0.119 | -0.115 | 51.686 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 33 | SER | 0 | -0.089 | 0.116 | 51.306 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 34 | ASP | 0 | 0.136 | -0.117 | 53.542 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 34 | ASP | -1 | -0.925 | -0.766 | 54.270 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 35 | LEU | 0 | 0.103 | -0.191 | 55.173 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 35 | LEU | 0 | -0.116 | 0.137 | 55.285 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 36 | ASN | 0 | 0.134 | -0.082 | 56.172 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 36 | ASN | 0 | -0.106 | 0.101 | 55.665 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 37 | SER | 0 | 0.019 | -0.050 | 57.799 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 37 | SER | 0 | -0.059 | 0.069 | 57.446 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 38 | PHE | 0 | 0.211 | -0.114 | 59.632 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 38 | PHE | 0 | -0.199 | 0.124 | 60.226 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 39 | LYS | 0 | 0.172 | -0.095 | 60.875 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 39 | LYS | 1 | 0.787 | 1.064 | 58.063 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 40 | THR | 0 | 0.086 | -0.097 | 61.983 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 40 | THR | 0 | -0.115 | 0.080 | 61.284 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 41 | LEU | 0 | 0.029 | -0.135 | 63.812 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 41 | LEU | 0 | -0.088 | 0.088 | 63.122 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 42 | GLU | 0 | 0.152 | -0.181 | 65.541 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 42 | GLU | -1 | -1.028 | -0.763 | 65.868 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 43 | LEU | 0 | 0.145 | -0.119 | 67.002 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 43 | LEU | 0 | -0.126 | 0.133 | 67.437 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 44 | THR | 0 | -0.015 | -0.056 | 68.339 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 44 | THR | 0 | -0.084 | 0.054 | 68.228 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 45 | LYS | 0 | 0.191 | -0.131 | 69.850 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 45 | LYS | 1 | 0.848 | 1.103 | 70.133 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 46 | MET | 0 | 0.036 | -0.140 | 71.701 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 46 | MET | 0 | -0.034 | 0.116 | 71.443 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 47 | LYS | 0 | 0.060 | -0.173 | 72.954 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 47 | LYS | 1 | 0.807 | 1.109 | 71.005 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 48 | LEU | 0 | -0.091 | -0.115 | 74.371 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 48 | LEU | 0 | -0.028 | 0.074 | 73.189 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 49 | LEU | 0 | 0.013 | -0.159 | 75.952 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 49 | LEU | 0 | -0.042 | 0.163 | 75.616 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 50 | THR | 0 | 0.130 | -0.012 | 77.927 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 50 | THR | 0 | -0.060 | 0.069 | 77.652 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 51 | PHE | 0 | 0.143 | -0.094 | 80.017 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 51 | PHE | 0 | -0.059 | 0.094 | 80.915 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 52 | ALA | 0 | 0.028 | -0.116 | 80.941 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 52 | ALA | 0 | -0.081 | 0.087 | 80.806 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 53 | ALA | 0 | 0.060 | -0.104 | 82.148 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 53 | ALA | 0 | -0.071 | 0.108 | 81.969 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 54 | LYS | 0 | 0.134 | -0.083 | 83.699 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 54 | LYS | 1 | 0.645 | 1.016 | 85.252 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 55 | PHE | 0 | 0.023 | -0.100 | 85.926 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 55 | PHE | 0 | -0.142 | 0.084 | 86.151 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 56 | PRO | 0 | 0.128 | -0.071 | 85.896 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 57 | GLU | 0 | 0.025 | -0.040 | 86.960 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 57 | GLU | -1 | -0.965 | -0.831 | 90.445 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 58 | SER | 0 | 0.059 | -0.064 | 87.574 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 58 | SER | 0 | -0.109 | 0.045 | 86.615 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 59 | LYS | 0 | 0.107 | -0.097 | 86.575 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 59 | LYS | 1 | 0.876 | 1.068 | 84.382 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 60 | GLU | 0 | 0.081 | -0.206 | 83.074 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 60 | GLU | -1 | -0.865 | -0.765 | 83.068 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 61 | ALA | 0 | 0.128 | -0.074 | 81.946 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 61 | ALA | 0 | -0.058 | 0.138 | 84.059 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 62 | LEU | 0 | 0.044 | -0.115 | 81.821 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 62 | LEU | 0 | -0.086 | 0.101 | 82.667 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 63 | THR | 0 | 0.104 | -0.077 | 80.089 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 63 | THR | 0 | -0.103 | 0.060 | 78.900 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 64 | LEU | 0 | 0.020 | -0.115 | 77.496 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 64 | LEU | 0 | -0.066 | 0.113 | 77.349 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 65 | ARG | 0 | 0.117 | -0.113 | 76.858 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 65 | ARG | 1 | 0.812 | 1.064 | 79.523 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 66 | ALA | 0 | 0.126 | -0.105 | 76.719 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 66 | ALA | 0 | -0.144 | 0.109 | 77.193 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 67 | LEU | 0 | 0.047 | -0.118 | 73.759 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 67 | LEU | 0 | -0.116 | 0.101 | 73.485 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 68 | GLU | 0 | 0.176 | -0.070 | 72.388 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 68 | GLU | -1 | -0.964 | -0.857 | 73.943 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 69 | ALA | 0 | 0.091 | -0.117 | 72.057 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 69 | ALA | 0 | -0.053 | 0.120 | 74.246 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 70 | ALA | 0 | 0.027 | -0.114 | 70.575 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 70 | ALA | 0 | -0.074 | 0.095 | 70.087 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 71 | LEU | 0 | 0.137 | -0.089 | 68.065 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 71 | LEU | 0 | -0.101 | 0.125 | 67.809 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 72 | ASN | 0 | 0.153 | -0.127 | 67.471 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 72 | ASN | 0 | -0.109 | 0.091 | 70.140 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 73 | THR | 0 | -0.155 | -0.101 | 67.317 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 73 | THR | 0 | -0.053 | 0.046 | 66.952 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 74 | ASP | 0 | 0.218 | -0.099 | 63.908 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 74 | ASP | -1 | -0.963 | -0.797 | 64.230 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 75 | LEU | 0 | 0.112 | -0.103 | 62.829 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 75 | LEU | 0 | -0.093 | 0.134 | 64.047 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 76 | ARG | 0 | 0.068 | -0.105 | 62.816 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 76 | ARG | 1 | 0.800 | 1.053 | 64.422 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 77 | ALA | 0 | 0.129 | -0.090 | 61.125 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 77 | ALA | 0 | -0.048 | 0.093 | 60.702 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 78 | LEU | 0 | 0.074 | -0.123 | 58.586 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 78 | LEU | 0 | -0.194 | 0.125 | 57.855 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 79 | ARG | 0 | 0.139 | -0.112 | 57.988 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 79 | ARG | 1 | 0.855 | 1.064 | 60.820 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 80 | ASP | 0 | 0.083 | -0.106 | 58.101 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 80 | ASP | -1 | -1.072 | -0.853 | 58.290 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 81 | ASN | 0 | 0.088 | -0.133 | 54.888 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 81 | ASN | 0 | -0.160 | 0.064 | 53.347 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 82 | ILE | 0 | 0.135 | -0.076 | 53.387 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 82 | ILE | 0 | -0.111 | 0.089 | 54.245 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 83 | ALA | 0 | 0.070 | -0.129 | 52.949 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 83 | ALA | 0 | -0.055 | 0.131 | 55.456 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 84 | ASN | 0 | 0.078 | -0.090 | 52.058 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 84 | ASN | 0 | -0.155 | 0.075 | 51.125 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 85 | GLY | 0 | 0.045 | -0.096 | 49.397 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 86 | ILE | 0 | -0.013 | -0.021 | 48.202 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 86 | ILE | 0 | -0.039 | 0.077 | 49.324 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 87 | ASP | 0 | 0.117 | -0.093 | 47.471 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 87 | ASP | -1 | -0.930 | -0.783 | 47.526 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 88 | ARG | 0 | 0.065 | -0.142 | 45.251 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 88 | ARG | 1 | 0.877 | 1.064 | 45.319 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 89 | ALA | 0 | 0.060 | -0.125 | 43.742 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 89 | ALA | 0 | -0.083 | 0.126 | 45.457 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 90 | VAL | 0 | 0.141 | -0.084 | 42.963 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 90 | VAL | 0 | -0.139 | 0.124 | 44.118 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 91 | ARG | 0 | 0.079 | -0.209 | 41.518 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 91 | ARG | 1 | 0.824 | 1.084 | 41.597 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 92 | ALA | 0 | 0.086 | -0.099 | 39.173 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 92 | ALA | 0 | 0.011 | 0.144 | 39.478 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 93 | THR | 0 | -0.027 | -0.071 | 37.943 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 93 | THR | 0 | -0.066 | 0.059 | 38.962 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 94 | ALA | 0 | 0.130 | -0.088 | 37.241 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 94 | ALA | 0 | -0.139 | 0.106 | 38.803 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 95 | TYR | 0 | 0.095 | -0.136 | 35.180 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 95 | TYR | 0 | -0.114 | 0.094 | 34.730 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 96 | ALA | 0 | 0.113 | -0.116 | 33.543 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 96 | ALA | 0 | -0.047 | 0.145 | 34.516 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 97 | SER | 0 | -0.027 | -0.103 | 32.746 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 97 | SER | 0 | -0.075 | 0.062 | 34.852 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 98 | GLU | 0 | 0.187 | -0.116 | 31.975 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 98 | GLU | -1 | -1.104 | -0.826 | 31.786 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 99 | ALA | 0 | 0.101 | -0.118 | 28.849 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 99 | ALA | 0 | -0.057 | 0.094 | 29.240 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 100 | ALA | 0 | 0.077 | -0.118 | 27.836 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 100 | ALA | 0 | -0.074 | 0.112 | 30.223 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 101 | GLY | 0 | -0.075 | -0.122 | 27.886 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 102 | ALA | 0 | 0.127 | -0.022 | 26.234 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 102 | ALA | 0 | -0.067 | 0.130 | 25.786 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 103 | LEU | 0 | -0.014 | -0.142 | 23.538 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 103 | LEU | 0 | -0.063 | 0.126 | 23.234 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 104 | PHE | 0 | 0.194 | -0.096 | 22.848 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 104 | PHE | 0 | -0.130 | 0.113 | 24.286 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 105 | SER | 0 | 0.089 | -0.069 | 23.408 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 105 | SER | 0 | -0.112 | 0.061 | 24.439 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 106 | GLY | 0 | -0.003 | -0.094 | 20.386 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 107 | ILE | 0 | 0.120 | 0.023 | 18.538 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 107 | ILE | 0 | -0.045 | 0.096 | 18.614 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 108 | GLN | 0 | 0.113 | -0.125 | 19.157 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 108 | GLN | 0 | -0.097 | 0.113 | 22.872 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 109 | THR | 0 | 0.077 | -0.056 | 19.088 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 109 | THR | 0 | -0.102 | 0.052 | 17.133 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 110 | LEU | 0 | 0.037 | -0.104 | 15.350 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 110 | LEU | 0 | -0.137 | 0.065 | 13.331 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 111 | HIS | 0 | 0.191 | -0.057 | 15.975 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 111 | HIS | 1 | 0.708 | 0.953 | 19.984 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 112 | ASP | 0 | 0.039 | -0.082 | 18.540 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 112 | ASP | -1 | -0.966 | -0.823 | 20.329 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 113 | ALA | 0 | 0.078 | -0.079 | 15.048 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 113 | ALA | 0 | -0.091 | 0.078 | 14.251 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 114 | THR | 0 | -0.046 | -0.074 | 14.566 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 114 | THR | 0 | -0.033 | 0.013 | 15.537 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 115 | ASP | 0 | 0.038 | -0.130 | 16.056 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 115 | ASP | -1 | -0.777 | -0.760 | 14.575 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 116 | GLY | 0 | -0.048 | -0.110 | 17.474 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 117 | THR | 0 | -0.064 | -0.006 | 15.719 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 117 | THR | 0 | -0.011 | 0.043 | 14.734 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 118 | THR | 0 | -0.088 | -0.097 | 11.352 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 118 | THR | 0 | -0.080 | 0.081 | 10.032 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 119 | TYR | 0 | 0.137 | -0.123 | 11.460 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 119 | TYR | 0 | -0.088 | 0.125 | 12.926 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 120 | CYS | 0 | 0.093 | -0.129 | 10.819 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 120 | CYS | 0 | -0.308 | 0.276 | 8.078 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 121 | LEU | 0 | 0.092 | -0.147 | 11.953 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 121 | LEU | 0 | -0.064 | 0.148 | 14.506 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 122 | SER | 0 | 0.014 | -0.053 | 11.422 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 122 | SER | 0 | -0.007 | 0.087 | 10.161 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 123 | ALA | 0 | 0.165 | -0.106 | 12.539 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 123 | ALA | 0 | -0.082 | 0.123 | 15.601 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 124 | SER | 0 | -0.017 | -0.120 | 14.405 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 124 | SER | 0 | -0.015 | 0.116 | 18.403 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 125 | GLY | 0 | -0.019 | -0.108 | 15.439 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 126 | GLN | 0 | 0.023 | -0.036 | 11.020 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 126 | GLN | 0 | -0.103 | 0.123 | 8.916 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 127 | GLY | 0 | 0.082 | -0.070 | 10.727 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 128 | SER | 0 | 0.095 | 0.014 | 11.259 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 128 | SER | 0 | -0.077 | 0.090 | 11.499 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 129 | ASN | 0 | 0.116 | -0.098 | 12.270 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 129 | ASN | 0 | -0.128 | 0.083 | 16.462 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 130 | GLY | 0 | 0.063 | -0.083 | 14.691 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 131 | ASN | 0 | 0.151 | -0.010 | 16.318 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 131 | ASN | 0 | -0.140 | 0.081 | 17.573 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 132 | ALA | 0 | 0.088 | -0.130 | 18.524 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 132 | ALA | 0 | -0.077 | 0.120 | 20.571 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 133 | ALA | 0 | 0.032 | -0.116 | 20.006 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 133 | ALA | 0 | -0.060 | 0.116 | 19.676 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 134 | MET | 0 | 0.077 | -0.100 | 21.099 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 134 | MET | 0 | -0.128 | 0.134 | 19.870 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 135 | ALA | 0 | 0.179 | -0.100 | 22.141 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 135 | ALA | 0 | -0.066 | 0.109 | 26.632 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 136 | SER | 0 | -0.075 | -0.136 | 25.624 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 136 | SER | 0 | 0.002 | 0.111 | 25.274 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 137 | GLN | 0 | 0.030 | -0.104 | 23.735 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 137 | GLN | 0 | -0.096 | 0.102 | 22.123 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 138 | GLY | 0 | 0.016 | -0.100 | 25.234 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 139 | CYS | 0 | 0.040 | -0.033 | 24.107 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 140 | LYS | 0 | 0.133 | -0.058 | 25.611 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 140 | LYS | 1 | 0.861 | 1.051 | 28.347 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 141 | PRO | 0 | 0.020 | -0.111 | 28.321 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 142 | LEU | 0 | 0.126 | -0.023 | 30.872 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 142 | LEU | 0 | -0.108 | 0.117 | 33.216 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 143 | ALA | 0 | 0.087 | -0.096 | 33.766 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 143 | ALA | 0 | -0.089 | 0.128 | 36.005 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 144 | LEU | 0 | 0.025 | -0.139 | 36.753 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 144 | LEU | 0 | -0.089 | 0.112 | 37.639 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 145 | PRO | 0 | 0.013 | -0.098 | 39.283 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 146 | GLU | 0 | 0.099 | -0.006 | 41.738 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 146 | GLU | -1 | -0.997 | -0.837 | 45.600 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 147 | LEU | 0 | -0.021 | -0.187 | 45.139 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 147 | LEU | 0 | -0.050 | 0.132 | 46.867 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 148 | LEU | 0 | 0.081 | -0.059 | 43.116 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 148 | LEU | 0 | -0.111 | 0.064 | 41.728 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 149 | THR | 0 | 0.116 | -0.096 | 43.746 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 149 | THR | 0 | -0.081 | 0.073 | 44.204 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 150 | GLU | 0 | 0.065 | -0.111 | 41.798 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 150 | GLU | -1 | -0.952 | -0.842 | 39.739 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 151 | ASP | 0 | 0.094 | -0.150 | 43.104 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 151 | ASP | -1 | -0.864 | -0.840 | 45.068 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 152 | SER | 0 | -0.109 | -0.117 | 41.079 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 152 | SER | 0 | -0.085 | 0.068 | 40.962 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 153 | TYR | 0 | 0.166 | -0.133 | 37.163 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 153 | TYR | 0 | -0.047 | 0.114 | 36.110 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 154 | ASN | 0 | 0.058 | -0.088 | 34.751 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 154 | ASN | 0 | -0.109 | 0.102 | 33.749 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 155 | THR | 0 | 0.106 | -0.047 | 34.449 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 155 | THR | 0 | -0.036 | 0.077 | 37.088 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 156 | ASP | 0 | 0.021 | -0.104 | 32.644 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 156 | ASP | -1 | -0.985 | -0.878 | 31.720 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 157 | VAL | 0 | 0.079 | -0.105 | 29.904 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 157 | VAL | 0 | -0.104 | 0.111 | 29.013 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 158 | ILE | 0 | 0.007 | -0.143 | 30.441 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 158 | ILE | 0 | -0.058 | 0.072 | 31.901 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 159 | SER | 0 | 0.062 | -0.010 | 33.138 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 159 | SER | 0 | -0.050 | 0.046 | 33.749 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 160 | ASP | 0 | 0.086 | -0.106 | 35.142 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 160 | ASP | -1 | -0.918 | -0.819 | 38.745 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 161 | LYS | 0 | 0.018 | -0.152 | 35.057 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 161 | LYS | 1 | 0.820 | 1.104 | 34.358 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 162 | GLY | 0 | 0.052 | -0.139 | 31.424 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 163 | PHE | 0 | 0.032 | 0.022 | 28.722 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 163 | PHE | 0 | -0.085 | 0.081 | 27.796 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 164 | PRO | 0 | 0.066 | -0.078 | 27.458 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 165 | LYS | 0 | 0.007 | -0.054 | 25.868 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 165 | LYS | 1 | 0.880 | 1.103 | 24.906 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 166 | ILE | 0 | 0.121 | -0.081 | 22.777 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 166 | ILE | 0 | -0.164 | 0.124 | 22.616 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 167 | SER | 0 | 0.100 | -0.063 | 22.569 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 167 | SER | 0 | -0.043 | 0.084 | 21.891 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 168 | PRO | 0 | 0.004 | -0.095 | 20.148 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 169 | LEU | 0 | 0.046 | -0.038 | 15.869 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 169 | LEU | 0 | -0.093 | 0.132 | 14.853 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 170 | THR | 0 | -0.035 | -0.141 | 15.708 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 170 | THR | 0 | -0.018 | 0.105 | 16.546 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 171 | ASN | 0 | 0.201 | 0.001 | 12.142 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 171 | ASN | 0 | -0.141 | 0.008 | 11.723 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 172 | ALA | 0 | 0.266 | -0.073 | 8.983 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 172 | ALA | 0 | -0.082 | 0.126 | 9.261 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 173 | GLN | 0 | -0.064 | -0.183 | 9.622 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 173 | GLN | 0 | 0.006 | 0.136 | 13.806 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 174 | GLY | 0 | 0.048 | -0.034 | 11.186 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 175 | GLN | 0 | 0.089 | -0.029 | 6.952 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 175 | GLN | 0 | -0.120 | 0.118 | 5.926 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 176 | GLY | 0 | 0.016 | -0.091 | 8.008 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 177 | LYS | 0 | 0.093 | -0.057 | 6.920 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 177 | LYS | 1 | 0.756 | 1.073 | 7.285 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 178 | SER | 0 | -0.010 | -0.131 | 2.797 | 1.499 | -0.260 | 0.022 | 1.752 | -0.015 | 0.001 |
| 336 | A | 178 | SER | 0 | -0.012 | 0.096 | 2.048 | -1.123 | -3.929 | 6.815 | -2.427 | -1.582 | -0.009 |
| 337 | A | 179 | GLY | 0 | -0.108 | -0.119 | 3.539 | 0.988 | 1.370 | -0.001 | -0.164 | -0.217 | 0.000 |
| 338 | A | 180 | GLU | 0 | 0.008 | -0.056 | 5.337 | 0.203 | 0.301 | -0.002 | -0.004 | -0.092 | 0.000 |
| 339 | A | 180 | GLU | -1 | -0.851 | -0.781 | 7.306 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 181 | CYS | 0 | 0.255 | -0.068 | 6.967 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 182 | GLY | 0 | -0.012 | -0.103 | 6.693 | -0.463 | -0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 183 | LEU | 0 | 0.052 | -0.018 | 8.431 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 183 | LEU | 0 | -0.053 | 0.085 | 10.444 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 184 | PHE | 0 | 0.112 | -0.084 | 7.904 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 184 | PHE | 0 | -0.055 | 0.116 | 6.959 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 185 | GLN | 0 | 0.113 | -0.124 | 6.358 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 185 | GLN | 0 | -0.029 | 0.143 | 3.642 | -0.261 | 0.163 | 0.010 | 0.226 | -0.661 | -0.001 |
| 348 | A | 186 | ALA | 0 | 0.115 | -0.115 | 7.057 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 186 | ALA | 0 | -0.072 | 0.112 | 9.175 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 187 | ALA | 0 | 0.105 | -0.113 | 9.640 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 187 | ALA | 0 | -0.068 | 0.124 | 13.829 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 188 | SER | 0 | -0.072 | -0.123 | 12.414 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 188 | SER | 0 | -0.067 | 0.077 | 12.295 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 189 | GLY | 0 | 0.020 | -0.104 | 13.229 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 190 | ALA | 0 | 0.178 | -0.015 | 16.431 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 190 | ALA | 0 | -0.115 | 0.129 | 20.611 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 191 | GLN | 0 | 0.115 | -0.075 | 18.054 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 191 | GLN | 0 | -0.027 | 0.108 | 18.008 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 192 | ALA | 0 | 0.068 | -0.134 | 18.895 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 192 | ALA | 0 | -0.084 | 0.100 | 23.063 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 193 | THR | 0 | -0.104 | -0.100 | 20.733 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 193 | THR | 0 | -0.042 | 0.062 | 21.102 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 194 | ASN | 0 | 0.084 | -0.034 | 16.575 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 194 | ASN | 0 | -0.130 | 0.071 | 15.575 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 195 | THR | 0 | 0.100 | -0.088 | 15.268 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 195 | THR | 0 | 0.012 | 0.105 | 13.686 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 196 | GLY | 0 | -0.027 | -0.088 | 13.309 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 197 | VAL | 0 | 0.080 | 0.014 | 13.302 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 197 | VAL | 0 | -0.031 | 0.109 | 13.547 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 198 | GLN | 0 | 0.065 | -0.093 | 12.803 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 198 | GLN | 0 | -0.062 | 0.101 | 14.576 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 199 | PHE | 0 | 0.022 | -0.097 | 13.374 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 199 | PHE | 0 | -0.095 | 0.109 | 9.923 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 200 | SER | 0 | 0.041 | -0.121 | 14.734 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 200 | SER | 0 | 0.014 | 0.089 | 16.070 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 201 | GLY | 0 | -0.083 | -0.111 | 17.849 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 202 | GLY | 0 | 0.014 | 0.010 | 19.660 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 203 | SER | 0 | 0.006 | -0.019 | 17.948 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 203 | SER | 0 | -0.032 | 0.103 | 17.149 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 204 | ARG | 0 | 0.130 | -0.081 | 15.438 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 204 | ARG | 1 | 0.842 | 1.055 | 16.146 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 205 | ILE | 0 | 0.084 | -0.105 | 14.260 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 205 | ILE | 0 | -0.084 | 0.124 | 12.286 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 206 | ASN | 0 | 0.135 | -0.087 | 15.576 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 206 | ASN | 0 | -0.144 | 0.051 | 19.737 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 207 | LEU | 0 | 0.033 | -0.149 | 17.731 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 207 | LEU | 0 | -0.081 | 0.136 | 16.060 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 208 | GLY | 0 | 0.090 | -0.046 | 18.897 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 209 | LEU | 0 | -0.056 | -0.050 | 21.882 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 209 | LEU | 0 | -0.023 | 0.134 | 25.318 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 210 | GLY | 0 | 0.030 | -0.112 | 21.346 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 211 | ALA | 0 | 0.112 | -0.028 | 20.508 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 211 | ALA | 0 | -0.061 | 0.143 | 21.122 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 212 | ILE | 0 | 0.093 | -0.091 | 16.515 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 212 | ILE | 0 | -0.076 | 0.094 | 14.540 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 213 | VAL | 0 | 0.099 | -0.080 | 16.196 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 213 | VAL | 0 | -0.097 | 0.099 | 16.364 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 214 | ALA | 0 | 0.123 | -0.107 | 11.799 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 214 | ALA | 0 | -0.022 | 0.133 | 11.036 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 215 | SER | 0 | 0.025 | -0.054 | 12.948 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 215 | SER | 0 | -0.070 | 0.070 | 15.314 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 216 | ALA | 0 | 0.136 | -0.147 | 11.660 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 216 | ALA | 0 | -0.076 | 0.148 | 11.076 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 217 | ALA | 0 | 0.149 | -0.100 | 8.360 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 217 | ALA | 0 | -0.114 | 0.111 | 7.791 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 218 | GLN | 0 | -0.036 | -0.156 | 4.513 | -0.020 | 0.015 | -0.002 | -0.013 | -0.020 | 0.000 |
| 407 | A | 218 | GLN | 0 | -0.026 | 0.083 | 2.627 | 2.532 | 1.563 | 0.833 | 1.756 | -1.620 | -0.005 |
| 408 | A | 219 | GLN | 0 | -0.056 | -0.098 | 5.235 | 0.030 | 0.026 | -0.002 | -0.003 | 0.008 | 0.000 |
| 409 | A | 219 | GLN | 0 | -0.141 | 0.095 | 7.915 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 220 | PRO | 0 | 0.093 | -0.094 | 7.885 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 221 | THR | 0 | -0.001 | 0.022 | 11.130 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 221 | THR | 0 | -0.077 | 0.033 | 13.149 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 222 | ARG | 0 | 0.117 | -0.111 | 14.444 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 222 | ARG | 1 | 0.754 | 1.053 | 17.493 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 223 | PRO | 0 | -0.034 | -0.117 | 18.034 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 224 | ASP | 0 | 0.097 | 0.023 | 21.423 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 224 | ASP | -1 | -0.898 | -0.849 | 23.923 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 225 | LEU | 0 | 0.003 | -0.096 | 23.956 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 225 | LEU | 0 | -0.109 | 0.053 | 24.062 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 226 | SER | 0 | 0.078 | -0.128 | 26.309 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 226 | SER | 0 | -0.049 | 0.121 | 26.201 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 227 | ASP | 0 | 0.175 | -0.085 | 28.549 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 227 | ASP | -1 | -0.897 | -0.795 | 30.998 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 228 | PHE | 0 | 0.042 | -0.081 | 31.575 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 228 | PHE | 0 | -0.066 | 0.130 | 28.970 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 229 | SER | 0 | -0.027 | -0.112 | 32.948 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 229 | SER | 0 | -0.068 | 0.040 | 35.305 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 230 | GLY | 0 | -0.016 | -0.126 | 33.970 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 231 | THR | 0 | 0.004 | 0.026 | 30.189 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 231 | THR | 0 | 0.024 | 0.074 | 28.070 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 232 | ALA | 0 | 0.100 | -0.087 | 28.277 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 232 | ALA | 0 | -0.064 | 0.116 | 27.661 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 233 | ARG | 0 | 0.050 | -0.139 | 29.090 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 233 | ARG | 1 | 0.809 | 1.099 | 32.694 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 234 | ASN | 0 | 0.066 | -0.052 | 29.062 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 234 | ASN | 0 | -0.048 | 0.074 | 26.484 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 235 | GLN | 0 | 0.036 | -0.151 | 27.953 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 235 | GLN | 0 | -0.103 | 0.095 | 25.842 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 236 | ALA | 0 | 0.192 | -0.086 | 28.971 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 236 | ALA | 0 | -0.081 | 0.127 | 33.634 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 237 | ASP | 0 | 0.027 | -0.099 | 32.557 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 237 | ASP | -1 | -0.982 | -0.841 | 33.253 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 238 | THR | 0 | 0.047 | -0.092 | 28.665 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 238 | THR | 0 | -0.043 | 0.048 | 27.196 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 239 | LEU | 0 | 0.124 | -0.114 | 29.642 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 239 | LEU | 0 | -0.127 | 0.145 | 28.050 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 240 | TYR | 0 | 0.104 | -0.116 | 28.168 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 240 | TYR | 0 | -0.100 | 0.102 | 24.666 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 241 | GLY | 0 | 0.015 | -0.085 | 29.579 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 242 | LYS | 0 | 0.148 | -0.011 | 32.019 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 242 | LYS | 1 | 0.813 | 1.075 | 33.747 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 243 | ALA | 0 | 0.066 | -0.092 | 32.946 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 243 | ALA | 0 | -0.019 | 0.101 | 32.142 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 244 | HIS | 0 | 0.056 | -0.113 | 33.212 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 244 | HIS | 0 | -0.112 | 0.094 | 32.617 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 245 | ALA | 0 | 0.098 | -0.090 | 34.540 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 245 | ALA | 0 | -0.106 | 0.086 | 37.087 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 246 | SER | 0 | 0.038 | -0.083 | 37.518 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 246 | SER | 0 | -0.074 | 0.073 | 38.090 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 247 | ILE | 0 | 0.123 | -0.119 | 37.485 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 247 | ILE | 0 | -0.075 | 0.126 | 34.862 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 248 | THR | 0 | 0.040 | -0.038 | 38.719 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 248 | THR | 0 | -0.109 | 0.058 | 37.989 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 249 | GLU | 0 | 0.167 | -0.252 | 40.286 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 249 | GLU | -1 | -1.061 | -0.787 | 42.136 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 250 | LEU | 0 | 0.036 | -0.098 | 42.164 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 250 | LEU | 0 | -0.137 | 0.111 | 41.381 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 251 | LEU | 0 | -0.006 | -0.145 | 42.555 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 251 | LEU | 0 | -0.068 | 0.114 | 40.269 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 252 | GLN | 0 | 0.125 | -0.051 | 44.110 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 252 | GLN | 0 | -0.111 | 0.069 | 44.782 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 253 | LEU | 0 | 0.105 | -0.139 | 46.257 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 253 | LEU | 0 | -0.128 | 0.134 | 48.396 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 254 | ALA | 0 | 0.099 | -0.120 | 49.104 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 254 | ALA | 0 | -0.065 | 0.136 | 52.283 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 255 | GLN | 0 | 0.068 | -0.057 | 51.574 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 255 | GLN | 0 | -0.104 | 0.079 | 52.258 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 256 | GLY | 0 | 0.015 | -0.086 | 53.215 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 257 | PRO | 0 | -0.069 | -0.049 | 56.794 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 258 | LYS | 0 | 0.208 | 0.036 | 58.987 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 258 | LYS | 1 | 0.790 | 1.071 | 54.638 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 259 | PRO | 0 | -0.062 | -0.124 | 60.069 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 260 | GLY | 0 | 0.029 | 0.009 | 61.905 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 261 | GLN | 0 | 0.085 | -0.042 | 63.116 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 261 | GLN | 0 | -0.072 | 0.107 | 59.869 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 262 | THR | 0 | 0.031 | -0.041 | 63.889 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 262 | THR | 0 | -0.031 | 0.068 | 67.047 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 263 | GLU | 0 | 0.158 | -0.202 | 67.475 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 263 | GLU | -1 | -0.860 | -0.734 | 69.310 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 264 | VAL | 0 | 0.047 | -0.040 | 69.785 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 264 | VAL | 0 | -0.121 | 0.093 | 70.647 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 265 | GLU | 0 | 0.106 | -0.138 | 67.236 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 265 | GLU | -1 | -0.965 | -0.836 | 65.749 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 266 | THR | 0 | 0.078 | -0.084 | 66.852 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 266 | THR | 0 | -0.031 | 0.075 | 66.493 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 267 | MET | 0 | -0.007 | -0.120 | 67.774 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 267 | MET | 0 | -0.119 | 0.110 | 71.879 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 268 | LYS | 0 | 0.090 | -0.099 | 70.938 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 268 | LYS | 1 | 0.800 | 1.053 | 70.037 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 269 | LEU | 0 | 0.127 | -0.094 | 66.974 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | A | 269 | LEU | 0 | -0.139 | 0.109 | 64.322 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | A | 270 | LEU | 0 | 0.061 | -0.142 | 68.319 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | A | 270 | LEU | 0 | -0.113 | 0.119 | 67.772 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | A | 271 | ALA | 0 | 0.104 | -0.106 | 70.024 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | A | 271 | ALA | 0 | -0.076 | 0.103 | 73.155 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | A | 272 | GLN | 0 | 0.083 | -0.100 | 69.962 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | A | 272 | GLN | 0 | -0.127 | 0.113 | 68.258 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | A | 273 | LYS | 0 | 0.065 | -0.121 | 69.206 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | A | 273 | LYS | 1 | 0.759 | 1.038 | 64.155 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | A | 274 | THR | 0 | 0.142 | -0.046 | 70.012 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | A | 274 | THR | 0 | -0.104 | 0.076 | 70.476 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | A | 275 | ALA | 0 | 0.145 | -0.137 | 70.893 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | A | 275 | ALA | 0 | -0.073 | 0.128 | 70.939 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | A | 276 | ALA | 0 | 0.072 | -0.106 | 72.578 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | A | 276 | ALA | 0 | -0.068 | 0.135 | 73.194 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 516 | A | 277 | LEU | 0 | 0.119 | -0.106 | 74.509 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 517 | A | 277 | LEU | 0 | -0.089 | 0.110 | 76.010 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 518 | A | 278 | ASP | 0 | 0.011 | -0.211 | 75.495 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 519 | A | 278 | ASP | -1 | -0.884 | -0.810 | 73.965 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 520 | A | 279 | SER | 0 | -0.045 | -0.057 | 76.596 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 521 | A | 279 | SER | 0 | -0.028 | 0.090 | 76.452 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 522 | A | 280 | ILE | 0 | 0.120 | -0.098 | 78.154 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 523 | A | 280 | ILE | 0 | -0.104 | 0.125 | 79.269 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 524 | A | 281 | LYS | 0 | 0.095 | -0.169 | 80.392 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 525 | A | 281 | LYS | 1 | 0.780 | 1.050 | 78.994 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 526 | A | 282 | PHE | 0 | 0.045 | -0.079 | 80.893 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 527 | A | 282 | PHE | 0 | -0.088 | 0.081 | 80.344 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 528 | A | 283 | GLN | 0 | 0.039 | -0.107 | 82.232 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 529 | A | 283 | GLN | 0 | -0.046 | 0.116 | 81.460 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 530 | A | 284 | LEU | 0 | 0.113 | -0.073 | 84.040 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 531 | A | 284 | LEU | 0 | -0.053 | 0.142 | 84.983 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 532 | A | 285 | ALA | 0 | 0.151 | -0.111 | 85.691 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 533 | A | 285 | ALA | 0 | -0.082 | 0.115 | 85.779 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 534 | A | 286 | ALA | 0 | 0.056 | -0.106 | 86.314 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 535 | A | 286 | ALA | 0 | -0.066 | 0.112 | 85.677 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 536 | A | 287 | SER | 0 | 0.000 | -0.086 | 87.713 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 537 | A | 287 | SER | 0 | -0.063 | 0.041 | 88.157 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 538 | A | 288 | THR | 0 | -0.044 | -0.049 | 90.149 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 539 | A | 288 | THR | 0 | -0.104 | 0.040 | 90.081 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 540 | A | 289 | GLY | 0 | 0.050 | -0.103 | 91.398 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 541 | A | 290 | LYS | 0 | 0.019 | 0.008 | 90.450 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 542 | A | 290 | LYS | 1 | 0.770 | 1.027 | 89.043 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 543 | A | 291 | LYS | 0 | 0.071 | -0.133 | 86.733 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 544 | A | 291 | LYS | 1 | 0.838 | 1.097 | 86.168 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 545 | A | 292 | THR | 0 | 0.163 | -0.076 | 82.594 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 546 | A | 292 | THR | 0 | -0.019 | 0.109 | 80.670 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 547 | A | 293 | SER | 0 | -0.037 | -0.068 | 83.088 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 548 | A | 293 | SER | 0 | -0.031 | 0.059 | 83.317 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 549 | A | 294 | ASP | 0 | 0.099 | -0.126 | 84.046 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 550 | A | 294 | ASP | -1 | -0.938 | -0.826 | 88.272 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 551 | A | 295 | TYR | 0 | 0.007 | -0.101 | 84.876 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 552 | A | 295 | TYR | 0 | -0.083 | 0.104 | 84.149 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 553 | A | 296 | LYS | 0 | 0.174 | -0.087 | 82.839 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 554 | A | 296 | LYS | 1 | 0.788 | 1.045 | 83.204 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 555 | A | 297 | GLU | 0 | 0.090 | -0.076 | 82.805 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 556 | A | 297 | GLU | -1 | -1.049 | -0.878 | 85.422 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 557 | A | 298 | ASP | 0 | 0.120 | -0.146 | 79.326 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 558 | A | 298 | ASP | -1 | -0.941 | -0.812 | 77.938 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 559 | A | 299 | GLU | 0 | 0.157 | -0.081 | 79.096 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 560 | A | 299 | GLU | -1 | -0.976 | -0.826 | 76.391 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 561 | A | 300 | ASN | 0 | 0.116 | -0.035 | 79.951 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 562 | A | 300 | ASN | 0 | -0.038 | 0.068 | 84.684 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 563 | A | 301 | LEU | 0 | 0.075 | -0.100 | 82.679 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 564 | A | 301 | LEU | 0 | -0.065 | 0.096 | 81.860 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 565 | A | 302 | LYS | 0 | 0.214 | -0.084 | 78.836 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 566 | A | 302 | LYS | 1 | 0.724 | 1.061 | 75.622 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 567 | A | 303 | THR | 0 | -0.129 | -0.133 | 79.837 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 568 | A | 303 | THR | 0 | -0.080 | -0.002 | 81.761 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 569 | A | 304 | GLU | 0 | 0.085 | -0.146 | 81.755 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 570 | A | 304 | GLU | -1 | -1.037 | -0.831 | 84.774 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 571 | A | 305 | TYR | 0 | 0.062 | -0.061 | 81.790 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 572 | A | 305 | TYR | 0 | -0.116 | 0.097 | 81.113 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 573 | A | 306 | PHE | 0 | 0.100 | -0.102 | 77.621 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 574 | A | 306 | PHE | 0 | -0.085 | 0.103 | 76.736 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 575 | A | 307 | GLY | 0 | 0.100 | -0.057 | 78.781 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 576 | A | 308 | LYS | 0 | 0.008 | -0.042 | 78.057 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 577 | A | 308 | LYS | 1 | 0.920 | 1.072 | 79.097 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 578 | A | 309 | THR | 0 | 0.089 | 0.012 | 74.462 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 579 | A | 309 | THR | 0 | -0.060 | 0.032 | 73.393 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 580 | A | 310 | GLU | 0 | 0.076 | -0.075 | 74.865 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 581 | A | 310 | GLU | -1 | -0.995 | -0.878 | 72.374 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 582 | A | 311 | SER | 0 | 0.063 | -0.024 | 75.770 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 583 | A | 311 | SER | 0 | -0.088 | 0.013 | 77.801 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 584 | A | 312 | ASN | 0 | 0.114 | -0.098 | 77.598 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 585 | A | 312 | ASN | 0 | -0.173 | 0.069 | 80.538 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 586 | A | 313 | ILE | 0 | 0.073 | -0.104 | 76.118 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 587 | A | 313 | ILE | 0 | -0.037 | 0.111 | 74.222 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 588 | A | 314 | GLU | 0 | 0.133 | -0.132 | 75.737 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 589 | A | 314 | GLU | -1 | -0.956 | -0.800 | 74.478 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 590 | A | 315 | ALA | 0 | 0.072 | -0.146 | 76.593 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 591 | A | 315 | ALA | 0 | -0.087 | 0.127 | 81.285 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 592 | A | 316 | LEU | 0 | 0.097 | -0.137 | 79.642 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 593 | A | 316 | LEU | 0 | -0.117 | 0.121 | 77.476 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 594 | A | 317 | TRP | 0 | 0.084 | -0.099 | 76.072 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 595 | A | 317 | TRP | 0 | -0.001 | 0.103 | 73.734 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 596 | A | 318 | ASN | 0 | 0.030 | -0.104 | 77.497 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 597 | A | 318 | ASN | 0 | -0.097 | 0.083 | 76.398 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 598 | A | 319 | LYS | 0 | 0.164 | -0.094 | 79.111 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 599 | A | 319 | LYS | 1 | 0.766 | 1.086 | 82.253 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 600 | A | 320 | VAL | 0 | 0.057 | -0.110 | 79.560 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 601 | A | 320 | VAL | 0 | -0.073 | 0.100 | 78.258 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 602 | A | 321 | LYS | 0 | 0.120 | -0.081 | 77.794 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 603 | A | 321 | LYS | 1 | 0.809 | 1.042 | 76.726 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 604 | A | 322 | GLU | 0 | 0.020 | -0.158 | 78.806 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 605 | A | 322 | GLU | -1 | -0.951 | -0.816 | 80.605 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 606 | A | 323 | GLU | 0 | 0.093 | -0.102 | 82.114 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 607 | A | 323 | GLU | -1 | -0.942 | -0.814 | 82.927 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 608 | A | 324 | LYS | 0 | 0.111 | -0.156 | 82.931 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 609 | A | 324 | LYS | 1 | 0.861 | 1.126 | 85.481 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 610 | A | 325 | VAL | 0 | -0.025 | -0.118 | 83.409 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 611 | A | 325 | VAL | 0 | -0.014 | 0.127 | 81.277 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 612 | A | 326 | LYS | 0 | 0.115 | -0.210 | 84.704 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 613 | A | 326 | LYS | 1 | 0.852 | 1.155 | 87.185 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 614 | A | 327 | GLY | 0 | 0.086 | -0.039 | 83.668 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 615 | A | 328 | ALA | 0 | 0.115 | -0.031 | 80.405 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 616 | A | 328 | ALA | 0 | -0.069 | 0.129 | 79.728 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 617 | A | 329 | ASP | 0 | -0.047 | -0.168 | 80.342 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 618 | A | 329 | ASP | -1 | -0.894 | -0.784 | 83.914 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 619 | A | 330 | PRO | 0 | -0.145 | -0.179 | 79.768 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 620 | A | 331 | GLU | 0 | 0.084 | -0.025 | 81.786 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 621 | A | 331 | GLU | -1 | -1.032 | -0.846 | 84.340 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 622 | A | 332 | ASP | 0 | 0.193 | -0.091 | 85.206 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 623 | A | 332 | ASP | -1 | -1.021 | -0.792 | 87.304 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 624 | A | 333 | PRO | 0 | -0.002 | -0.133 | 86.264 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 625 | A | 334 | SER | 0 | -0.010 | -0.019 | 87.328 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 626 | A | 334 | SER | 0 | -0.039 | 0.094 | 90.648 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 627 | A | 335 | LYS | 0 | 0.161 | -0.100 | 86.937 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 628 | A | 335 | LYS | 1 | 0.797 | 1.073 | 83.950 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 629 | A | 336 | GLU | 0 | 0.008 | -0.167 | 85.994 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 630 | A | 336 | GLU | -1 | -0.991 | -0.845 | 86.793 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 631 | A | 337 | SER | 0 | -0.102 | -0.120 | 81.827 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 632 | A | 337 | SER | 0 | 0.041 | 0.095 | 81.057 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 633 | A | 338 | LYS | 0 | 0.110 | -0.120 | 81.186 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 634 | A | 338 | LYS | 1 | 0.892 | 1.100 | 80.501 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 635 | A | 339 | ILE | 0 | 0.128 | -0.071 | 78.802 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 636 | A | 339 | ILE | 0 | -0.095 | 0.130 | 76.990 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 637 | A | 340 | SER | 0 | -0.043 | -0.088 | 75.734 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 638 | A | 340 | SER | 0 | -0.079 | 0.036 | 76.074 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 639 | A | 341 | ASP | 0 | 0.048 | -0.140 | 75.469 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 640 | A | 341 | ASP | -1 | -1.003 | -0.835 | 77.492 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 641 | A | 342 | LEU | 0 | -0.020 | -0.139 | 75.422 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 642 | A | 342 | LEU | 0 | -0.119 | 0.110 | 76.516 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 643 | A | 343 | ASN | 0 | 0.154 | -0.141 | 71.273 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 644 | A | 343 | ASN | 0 | -0.108 | 0.108 | 70.206 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 645 | A | 344 | THR | 0 | 0.096 | -0.059 | 70.163 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 646 | A | 344 | THR | 0 | -0.039 | 0.078 | 69.672 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 647 | A | 345 | GLU | 0 | 0.113 | -0.129 | 70.341 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 648 | A | 345 | GLU | -1 | -0.986 | -0.816 | 67.626 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 649 | A | 346 | GLU | 0 | 0.073 | -0.169 | 71.790 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 650 | A | 346 | GLU | -1 | -0.972 | -0.790 | 70.643 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 651 | A | 347 | GLN | 0 | 0.101 | -0.130 | 74.109 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 652 | A | 347 | GLN | 0 | -0.072 | 0.126 | 74.668 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 653 | A | 348 | LEU | 0 | 0.006 | -0.126 | 75.274 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 654 | A | 348 | LEU | 0 | -0.072 | 0.126 | 73.035 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 655 | A | 349 | GLN | 0 | 0.111 | -0.093 | 75.657 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 656 | A | 349 | GLN | 0 | -0.138 | 0.087 | 75.127 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 657 | A | 350 | ARG | 0 | 0.117 | -0.158 | 76.894 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 658 | A | 350 | ARG | 1 | 0.838 | 1.119 | 77.210 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 659 | A | 351 | VAL | 0 | 0.087 | -0.036 | 79.777 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 660 | A | 351 | VAL | 0 | -0.126 | 0.060 | 79.759 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 661 | A | 352 | LEU | 0 | 0.075 | -0.114 | 79.754 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 662 | A | 352 | LEU | 0 | -0.119 | 0.101 | 76.888 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 663 | A | 353 | ASP | 0 | 0.190 | -0.123 | 81.020 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 664 | A | 353 | ASP | -1 | -1.073 | -0.829 | 80.388 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 665 | A | 354 | TYR | 0 | 0.105 | -0.072 | 82.729 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 666 | A | 354 | TYR | 0 | -0.133 | 0.066 | 84.584 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 667 | A | 355 | TYR | 0 | 0.056 | -0.102 | 85.139 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 668 | A | 355 | TYR | 0 | -0.019 | 0.086 | 84.036 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 669 | A | 356 | ALA | 0 | 0.038 | -0.101 | 85.218 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 670 | A | 356 | ALA | 0 | -0.057 | 0.113 | 84.342 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 671 | A | 357 | VAL | 0 | -0.012 | -0.090 | 86.370 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 672 | A | 357 | VAL | 0 | -0.123 | 0.074 | 87.164 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 673 | A | 358 | ALA | 0 | -0.091 | -0.142 | 88.707 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 674 | A | 358 | ALA | 0 | 0.006 | 0.006 | 89.685 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |