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: J2ZJ9
Calculation Name: 1JCF-A-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1JCF
Chain ID: A
UniProt ID: Q9WZ57
Base Structure: X-ray
Registration Date: 2025-07-11
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptH |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Structure Preparation |
| Water | No |
| Procedure | Auto-FMO protocol ver. 2.20220422 |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 622 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -4804699.185386 |
|---|---|
| FMO2-HF: Nuclear repulsion | 4680122.675618 |
| FMO2-HF: Total energy | -124576.509767 |
| FMO2-MP2: Total energy | -124940.620867 |
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:MET)
Summations of interaction energy for
fragment #1(A:1:MET)
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| -10.055 | -7.189 | 0.1 | -1.096 | -1.872 | 0.009 |
Interaction energy analysis for fragmet #1(A:1:MET)
| frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 4 | A | 2 | LEU | 0 | -0.045 | 0.124 | 3.860 | -0.216 | 0.150 | 0.003 | -0.153 | -0.216 | 0.000 |
| 5 | A | 3 | ARG | 0 | 0.167 | -0.074 | 3.796 | 0.115 | 1.230 | -0.004 | -0.538 | -0.574 | 0.003 |
| 6 | A | 3 | ARG | 1 | 0.824 | 1.067 | 5.301 | 2.206 | 2.234 | -0.001 | -0.002 | -0.025 | 0.000 |
| 7 | A | 4 | LYS | 0 | -0.023 | -0.136 | 3.602 | -3.251 | -3.358 | 0.031 | 0.288 | -0.213 | -0.002 |
| 8 | A | 4 | LYS | 1 | 0.907 | 1.074 | 3.162 | -9.159 | -7.778 | 0.073 | -0.688 | -0.766 | 0.008 |
| 9 | A | 5 | ASP | 0 | 0.163 | -0.065 | 4.701 | 0.380 | 0.463 | -0.002 | -0.003 | -0.078 | 0.000 |
| 10 | A | 5 | ASP | -1 | -0.880 | -0.780 | 5.872 | -2.758 | -2.758 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 6 | ILE | 0 | 0.077 | -0.123 | 6.734 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 6 | ILE | 0 | -0.108 | 0.097 | 8.403 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 7 | GLY | 0 | 0.024 | -0.083 | 9.891 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 8 | ILE | 0 | 0.051 | -0.024 | 13.186 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 8 | ILE | 0 | -0.081 | 0.078 | 14.396 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 9 | ASP | 0 | 0.146 | -0.073 | 16.308 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 9 | ASP | -1 | -0.968 | -0.827 | 19.777 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 10 | LEU | 0 | 0.117 | -0.099 | 19.814 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 10 | LEU | 0 | -0.149 | 0.083 | 20.494 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 11 | GLY | 0 | 0.121 | -0.037 | 21.750 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 12 | THR | 0 | 0.044 | 0.009 | 25.051 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 12 | THR | 0 | -0.059 | 0.084 | 29.020 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 13 | ALA | 0 | 0.071 | -0.079 | 28.021 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 13 | ALA | 0 | -0.073 | 0.108 | 28.877 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 14 | ASN | 0 | -0.004 | -0.100 | 25.295 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 14 | ASN | 0 | -0.045 | 0.079 | 24.430 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 15 | THR | 0 | 0.099 | -0.048 | 21.421 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 15 | THR | 0 | -0.047 | 0.053 | 19.383 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 16 | LEU | 0 | 0.018 | -0.138 | 18.950 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 16 | LEU | 0 | -0.069 | 0.139 | 18.538 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 17 | VAL | 0 | 0.119 | -0.102 | 14.833 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 17 | VAL | 0 | -0.089 | 0.112 | 12.674 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 18 | PHE | 0 | 0.110 | -0.112 | 12.792 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 18 | PHE | 0 | -0.048 | 0.136 | 10.749 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 19 | LEU | 0 | 0.096 | -0.101 | 8.811 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 19 | LEU | 0 | -0.141 | 0.092 | 5.968 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 20 | ARG | 0 | 0.089 | -0.104 | 7.079 | 0.447 | 0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 20 | ARG | 1 | 0.846 | 1.064 | 6.187 | 1.406 | 1.406 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 21 | GLY | 0 | -0.043 | -0.116 | 5.384 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 22 | LYS | 0 | 0.031 | -0.012 | 6.473 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 22 | LYS | 1 | 0.877 | 1.071 | 7.390 | -1.071 | -1.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 23 | GLY | 0 | 0.031 | -0.080 | 8.779 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 24 | ILE | 0 | 0.064 | -0.025 | 11.881 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 24 | ILE | 0 | -0.078 | 0.113 | 15.574 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 25 | VAL | 0 | -0.001 | -0.125 | 12.688 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 25 | VAL | 0 | -0.089 | 0.100 | 10.626 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 26 | VAL | 0 | 0.039 | -0.116 | 13.979 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 26 | VAL | 0 | -0.051 | 0.108 | 14.947 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 27 | ASN | 0 | 0.145 | -0.058 | 17.093 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 27 | ASN | 0 | -0.104 | 0.063 | 19.799 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 28 | GLU | 0 | -0.011 | -0.123 | 20.515 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 28 | GLU | -1 | -0.943 | -0.803 | 21.203 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 29 | PRO | 0 | 0.043 | -0.081 | 23.236 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 30 | SER | 0 | 0.036 | -0.008 | 25.061 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 30 | SER | 0 | -0.081 | 0.055 | 24.988 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 31 | VAL | 0 | 0.133 | -0.095 | 25.991 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 31 | VAL | 0 | -0.107 | 0.075 | 28.973 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 32 | ILE | 0 | 0.085 | -0.112 | 27.302 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 32 | ILE | 0 | -0.076 | 0.157 | 25.083 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 33 | ALA | 0 | 0.101 | -0.083 | 28.798 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 33 | ALA | 0 | -0.100 | 0.087 | 31.621 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 34 | ILE | 0 | -0.011 | -0.127 | 31.138 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 34 | ILE | 0 | -0.050 | 0.094 | 30.933 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 35 | ASP | 0 | 0.131 | -0.074 | 33.239 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 35 | ASP | -1 | -0.913 | -0.802 | 36.002 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 36 | SER | 0 | 0.009 | -0.109 | 36.402 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 36 | SER | 0 | -0.100 | 0.030 | 39.248 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 37 | THR | 0 | -0.018 | -0.076 | 38.628 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 37 | THR | 0 | -0.059 | 0.050 | 40.992 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 38 | THR | 0 | 0.018 | -0.096 | 37.537 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 38 | THR | 0 | -0.011 | 0.079 | 36.636 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 39 | GLY | 0 | -0.009 | -0.074 | 34.501 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 40 | GLU | 0 | 0.095 | -0.054 | 32.154 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 40 | GLU | -1 | -1.007 | -0.828 | 31.821 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 41 | ILE | 0 | 0.016 | -0.125 | 28.341 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 41 | ILE | 0 | -0.080 | 0.095 | 26.569 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 42 | LEU | 0 | 0.097 | -0.091 | 29.784 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 42 | LEU | 0 | -0.105 | 0.109 | 32.384 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 43 | LYS | 0 | 0.046 | -0.147 | 27.973 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 43 | LYS | 1 | 0.810 | 1.095 | 28.170 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 44 | VAL | 0 | 0.103 | -0.118 | 24.772 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 44 | VAL | 0 | -0.052 | 0.129 | 23.292 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 45 | GLY | 0 | 0.028 | -0.074 | 24.859 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 46 | LEU | 0 | 0.116 | -0.014 | 25.625 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 46 | LEU | 0 | -0.048 | 0.132 | 26.599 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 47 | GLU | 0 | -0.003 | -0.162 | 27.781 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 47 | GLU | -1 | -0.918 | -0.846 | 27.981 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 48 | ALA | 0 | 0.113 | -0.093 | 29.014 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 48 | ALA | 0 | -0.029 | 0.130 | 29.049 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 49 | LYS | 0 | 0.109 | -0.116 | 29.958 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 49 | LYS | 1 | 0.776 | 1.038 | 29.976 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 50 | ASN | 0 | 0.036 | -0.131 | 31.656 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 50 | ASN | 0 | -0.091 | 0.087 | 31.822 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 51 | MET | 0 | 0.053 | -0.117 | 33.907 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 51 | MET | 0 | -0.032 | 0.130 | 32.281 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 52 | ILE | 0 | 0.073 | -0.103 | 35.148 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 52 | ILE | 0 | -0.053 | 0.132 | 32.739 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 53 | GLY | 0 | -0.030 | -0.117 | 36.691 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 54 | LYS | 0 | -0.023 | -0.018 | 39.465 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 54 | LYS | 1 | 0.857 | 1.050 | 38.869 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 55 | THR | 0 | 0.048 | -0.113 | 39.392 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 55 | THR | 0 | -0.009 | 0.105 | 37.289 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 56 | PRO | 0 | -0.009 | -0.061 | 40.305 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 57 | ALA | 0 | 0.170 | 0.010 | 41.708 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 57 | ALA | 0 | -0.070 | 0.121 | 45.129 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 58 | THR | 0 | -0.002 | -0.079 | 41.546 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 58 | THR | 0 | -0.023 | 0.073 | 41.269 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 59 | ILE | 0 | 0.113 | -0.062 | 37.672 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 59 | ILE | 0 | -0.089 | 0.089 | 35.789 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 60 | LYS | 0 | 0.122 | -0.087 | 36.377 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 60 | LYS | 1 | 0.853 | 1.079 | 36.123 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 61 | ALA | 0 | 0.099 | -0.102 | 33.528 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 61 | ALA | 0 | -0.091 | 0.110 | 33.931 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 62 | ILE | 0 | -0.018 | -0.140 | 32.299 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 62 | ILE | 0 | -0.035 | 0.105 | 31.380 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 63 | ARG | 0 | 0.072 | -0.089 | 29.986 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 63 | ARG | 1 | 0.814 | 1.066 | 30.941 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 64 | PRO | 0 | 0.013 | -0.102 | 27.025 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 65 | MET | 0 | 0.132 | 0.010 | 27.451 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 65 | MET | 0 | -0.109 | 0.126 | 24.577 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 66 | ARG | 0 | 0.080 | -0.134 | 28.745 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 66 | ARG | 1 | 0.846 | 1.066 | 32.506 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 67 | ASP | 0 | 0.173 | -0.086 | 31.498 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 67 | ASP | -1 | -0.925 | -0.803 | 33.352 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 68 | GLY | 0 | 0.009 | -0.105 | 28.079 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 69 | VAL | 0 | 0.049 | -0.008 | 27.147 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 69 | VAL | 0 | -0.095 | 0.101 | 28.497 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 70 | ILE | 0 | 0.108 | -0.101 | 27.823 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 70 | ILE | 0 | -0.112 | 0.084 | 24.491 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 71 | ALA | 0 | 0.088 | -0.088 | 28.512 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 71 | ALA | 0 | -0.101 | 0.092 | 32.120 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 72 | ASP | 0 | 0.102 | -0.121 | 30.473 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 72 | ASP | -1 | -0.983 | -0.841 | 31.097 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 73 | TYR | 0 | 0.119 | -0.098 | 28.182 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 73 | TYR | 0 | -0.135 | 0.052 | 25.295 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 74 | THR | 0 | 0.026 | -0.098 | 27.274 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 74 | THR | 0 | -0.009 | 0.089 | 30.036 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 75 | VAL | 0 | 0.075 | -0.114 | 27.466 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 75 | VAL | 0 | -0.067 | 0.123 | 28.473 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 76 | ALA | 0 | 0.068 | -0.125 | 25.798 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 76 | ALA | 0 | -0.025 | 0.133 | 25.352 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 77 | LEU | 0 | 0.095 | -0.108 | 23.024 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 77 | LEU | 0 | -0.116 | 0.131 | 21.789 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 78 | VAL | 0 | 0.019 | -0.134 | 22.143 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 78 | VAL | 0 | -0.044 | 0.123 | 24.735 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 79 | MET | 0 | 0.114 | -0.118 | 22.496 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 79 | MET | 0 | -0.089 | 0.111 | 22.798 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 80 | LEU | 0 | 0.063 | -0.134 | 19.902 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 80 | LEU | 0 | -0.092 | 0.129 | 17.881 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 81 | ARG | 0 | 0.101 | -0.090 | 18.042 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 81 | ARG | 1 | 0.814 | 1.041 | 18.464 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 82 | TYR | 0 | 0.016 | -0.119 | 17.617 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 82 | TYR | 0 | -0.071 | 0.107 | 20.859 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 83 | PHE | 0 | 0.052 | -0.108 | 17.755 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 83 | PHE | 0 | -0.033 | 0.111 | 17.624 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 84 | ILE | 0 | 0.166 | -0.079 | 13.977 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 84 | ILE | 0 | -0.072 | 0.108 | 12.489 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 85 | ASN | 0 | 0.078 | -0.085 | 12.998 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 85 | ASN | 0 | -0.123 | 0.055 | 15.346 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 86 | LYS | 0 | 0.082 | -0.113 | 13.828 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 86 | LYS | 1 | 0.802 | 1.039 | 16.142 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 87 | ALA | 0 | 0.054 | -0.116 | 12.397 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 87 | ALA | 0 | -0.064 | 0.106 | 11.680 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 88 | LYS | 0 | -0.039 | -0.153 | 9.221 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 88 | LYS | 1 | 0.793 | 1.066 | 9.234 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 89 | GLY | 0 | -0.053 | -0.092 | 9.530 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 90 | GLY | 0 | 0.027 | 0.014 | 11.895 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 91 | MET | 0 | 0.058 | -0.043 | 11.657 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 91 | MET | 0 | -0.052 | 0.115 | 13.605 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 92 | ASN | 0 | 0.057 | -0.109 | 8.950 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 92 | ASN | 0 | -0.070 | 0.090 | 8.262 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 93 | LEU | 0 | 0.059 | -0.122 | 10.073 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 93 | LEU | 0 | -0.030 | 0.137 | 10.467 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 94 | PHE | 0 | 0.047 | -0.109 | 8.728 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 94 | PHE | 0 | -0.112 | 0.097 | 7.590 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 95 | LYS | 0 | 0.114 | -0.111 | 8.912 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 95 | LYS | 1 | 0.874 | 1.101 | 12.222 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 96 | PRO | 0 | -0.007 | -0.091 | 7.799 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 97 | ARG | 0 | 0.132 | 0.027 | 8.080 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 97 | ARG | 1 | 0.722 | 0.967 | 7.744 | 1.694 | 1.694 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 98 | VAL | 0 | 0.024 | -0.123 | 9.705 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 98 | VAL | 0 | -0.065 | 0.115 | 11.454 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 99 | VAL | 0 | 0.122 | -0.098 | 12.442 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 99 | VAL | 0 | -0.089 | 0.122 | 12.806 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 100 | ILE | 0 | 0.058 | -0.111 | 14.899 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 100 | ILE | 0 | -0.099 | 0.102 | 17.077 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 101 | GLY | 0 | 0.031 | -0.080 | 18.090 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 102 | VAL | 0 | 0.043 | 0.003 | 20.879 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 102 | VAL | 0 | -0.078 | 0.065 | 22.519 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 103 | PRO | 0 | 0.062 | -0.037 | 24.381 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 104 | ILE | 0 | 0.103 | -0.034 | 27.868 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 104 | ILE | 0 | -0.058 | 0.118 | 28.185 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 105 | GLY | 0 | -0.066 | -0.119 | 29.278 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 106 | ILE | 0 | 0.061 | 0.007 | 28.812 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 106 | ILE | 0 | -0.153 | 0.088 | 26.458 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 107 | THR | 0 | 0.017 | -0.084 | 30.340 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 107 | THR | 0 | -0.034 | 0.063 | 32.554 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 108 | ASP | 0 | 0.131 | -0.105 | 29.782 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 108 | ASP | -1 | -0.995 | -0.833 | 30.333 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 109 | VAL | 0 | 0.048 | -0.113 | 29.454 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 109 | VAL | 0 | -0.045 | 0.108 | 32.235 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 110 | GLU | 0 | 0.049 | -0.140 | 29.486 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 110 | GLU | -1 | -0.840 | -0.790 | 29.212 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 111 | ARG | 0 | 0.074 | -0.121 | 25.914 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 111 | ARG | 1 | 0.829 | 1.067 | 24.401 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 112 | ARG | 0 | 0.100 | -0.102 | 24.830 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 112 | ARG | 1 | 0.768 | 1.043 | 23.743 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 113 | ALA | 0 | 0.152 | -0.097 | 25.370 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 113 | ALA | 0 | -0.080 | 0.125 | 27.725 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 114 | ILE | 0 | 0.086 | -0.100 | 23.439 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 114 | ILE | 0 | -0.044 | 0.117 | 21.283 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 115 | LEU | 0 | 0.027 | -0.120 | 20.705 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 115 | LEU | 0 | -0.111 | 0.084 | 20.216 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 116 | ASP | 0 | 0.078 | -0.119 | 20.685 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 116 | ASP | -1 | -0.889 | -0.798 | 24.652 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 117 | ALA | 0 | 0.091 | -0.108 | 22.022 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 117 | ALA | 0 | -0.061 | 0.130 | 22.393 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 118 | GLY | 0 | 0.004 | -0.103 | 18.263 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 119 | LEU | 0 | 0.047 | -0.032 | 17.338 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 119 | LEU | 0 | -0.105 | 0.102 | 17.197 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 120 | GLU | 0 | 0.029 | -0.136 | 18.550 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 120 | GLU | -1 | -0.897 | -0.780 | 22.294 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 121 | ALA | 0 | -0.012 | -0.145 | 18.552 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 121 | ALA | 0 | -0.028 | 0.133 | 17.959 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 122 | GLY | 0 | -0.085 | -0.141 | 15.565 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 123 | ALA | 0 | 0.089 | -0.028 | 12.847 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 123 | ALA | 0 | -0.034 | 0.138 | 13.596 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 124 | SER | 0 | -0.015 | -0.100 | 12.153 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 124 | SER | 0 | -0.100 | 0.023 | 10.471 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 125 | LYS | 0 | 0.079 | -0.090 | 12.825 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 125 | LYS | 1 | 0.782 | 1.042 | 12.886 | 0.559 | 0.559 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 126 | VAL | 0 | 0.066 | -0.126 | 13.433 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 126 | VAL | 0 | -0.037 | 0.141 | 15.975 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 127 | PHE | 0 | 0.063 | -0.073 | 15.951 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 127 | PHE | 0 | -0.066 | 0.060 | 12.833 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 128 | LEU | 0 | 0.038 | -0.099 | 17.344 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 128 | LEU | 0 | -0.074 | 0.107 | 20.043 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 129 | ILE | 0 | 0.079 | -0.079 | 19.569 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 129 | ILE | 0 | -0.106 | 0.076 | 18.271 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 130 | GLU | 0 | 0.087 | -0.101 | 20.738 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 130 | GLU | -1 | -0.871 | -0.812 | 24.101 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 131 | GLU | 0 | 0.040 | -0.157 | 22.966 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 131 | GLU | -1 | -0.959 | -0.795 | 23.271 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 132 | PRO | 0 | 0.094 | -0.065 | 23.654 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 133 | MET | 0 | 0.169 | 0.019 | 23.484 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 133 | MET | 0 | -0.140 | 0.102 | 21.642 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 134 | ALA | 0 | 0.050 | -0.130 | 19.826 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 134 | ALA | 0 | -0.076 | 0.103 | 19.263 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 135 | ALA | 0 | 0.084 | -0.089 | 20.334 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 135 | ALA | 0 | -0.032 | 0.111 | 24.215 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 136 | ALA | 0 | 0.108 | -0.092 | 22.814 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 136 | ALA | 0 | -0.062 | 0.097 | 24.028 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 137 | ILE | 0 | 0.026 | -0.104 | 19.349 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 137 | ILE | 0 | -0.117 | 0.065 | 17.356 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 138 | GLY | 0 | -0.076 | -0.144 | 18.269 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 139 | SER | 0 | 0.018 | 0.025 | 19.277 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 139 | SER | 0 | -0.040 | 0.066 | 23.282 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 140 | ASN | 0 | -0.023 | -0.081 | 20.829 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 140 | ASN | 0 | -0.113 | 0.039 | 18.608 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 141 | LEU | 0 | 0.092 | -0.092 | 21.790 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 141 | LEU | 0 | -0.041 | 0.127 | 24.991 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 142 | ASN | 0 | 0.070 | -0.100 | 23.406 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 142 | ASN | 0 | -0.105 | 0.086 | 24.043 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 143 | VAL | 0 | 0.109 | -0.128 | 23.744 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 143 | VAL | 0 | -0.060 | 0.114 | 22.024 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 144 | GLU | 0 | 0.062 | -0.085 | 23.720 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 144 | GLU | -1 | -1.009 | -0.872 | 20.382 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 145 | GLU | 0 | 0.053 | -0.124 | 24.826 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 145 | GLU | -1 | -0.937 | -0.821 | 26.500 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 146 | PRO | 0 | -0.088 | -0.123 | 28.090 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 147 | SER | 0 | 0.061 | 0.008 | 30.728 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 147 | SER | 0 | -0.048 | 0.081 | 30.960 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 148 | GLY | 0 | -0.045 | -0.119 | 31.137 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 149 | ASN | 0 | 0.092 | 0.022 | 29.525 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 149 | ASN | 0 | -0.116 | 0.079 | 28.551 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 150 | MET | 0 | 0.185 | -0.077 | 30.592 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 150 | MET | 0 | -0.090 | 0.117 | 34.057 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 151 | VAL | 0 | 0.032 | -0.095 | 28.985 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 151 | VAL | 0 | -0.089 | 0.073 | 27.250 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 152 | VAL | 0 | 0.065 | -0.088 | 30.498 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 152 | VAL | 0 | -0.079 | 0.094 | 33.448 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 153 | ASP | 0 | 0.123 | -0.112 | 28.358 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 153 | ASP | -1 | -0.974 | -0.847 | 26.885 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 154 | ILE | 0 | 0.095 | -0.088 | 29.649 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 154 | ILE | 0 | -0.115 | 0.115 | 32.341 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 155 | GLY | 0 | 0.052 | -0.059 | 28.696 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 156 | GLY | 0 | -0.015 | -0.041 | 29.087 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 157 | GLY | 0 | 0.029 | -0.009 | 30.015 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 158 | THR | 0 | 0.000 | 0.006 | 30.685 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 158 | THR | 0 | -0.008 | 0.064 | 30.322 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 159 | THR | 0 | 0.030 | -0.060 | 31.287 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 159 | THR | 0 | -0.059 | 0.040 | 34.212 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 160 | GLU | 0 | 0.062 | -0.112 | 30.085 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 160 | GLU | -1 | -0.801 | -0.721 | 28.471 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 161 | VAL | 0 | 0.108 | -0.102 | 31.571 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 161 | VAL | 0 | -0.071 | 0.129 | 34.727 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 162 | ALA | 0 | 0.142 | -0.077 | 30.415 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 162 | ALA | 0 | -0.096 | 0.088 | 29.647 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 163 | VAL | 0 | 0.061 | -0.104 | 31.527 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 163 | VAL | 0 | -0.056 | 0.125 | 33.483 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 164 | ILE | 0 | 0.026 | -0.120 | 28.235 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 164 | ILE | 0 | -0.090 | 0.086 | 25.922 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 165 | SER | 0 | 0.116 | -0.070 | 29.175 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 165 | SER | 0 | -0.004 | 0.080 | 31.367 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 166 | LEU | 0 | -0.001 | -0.099 | 27.589 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 166 | LEU | 0 | -0.110 | 0.099 | 28.633 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 167 | GLY | 0 | 0.002 | -0.136 | 24.166 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 168 | SER | 0 | -0.041 | -0.019 | 24.391 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 168 | SER | 0 | -0.037 | 0.050 | 26.573 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 169 | ILE | 0 | 0.088 | -0.099 | 26.986 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 169 | ILE | 0 | -0.066 | 0.123 | 26.827 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 170 | VAL | 0 | 0.019 | -0.107 | 29.405 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 170 | VAL | 0 | -0.088 | 0.095 | 31.802 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 171 | THR | 0 | 0.023 | -0.091 | 33.005 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 171 | THR | 0 | -0.035 | 0.063 | 36.003 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 172 | TRP | 0 | 0.027 | -0.104 | 33.061 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 172 | TRP | 0 | -0.067 | 0.085 | 32.330 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 173 | GLU | 0 | 0.077 | -0.102 | 34.355 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 173 | GLU | -1 | -0.926 | -0.812 | 36.636 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 174 | SER | 0 | 0.057 | -0.085 | 33.251 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 174 | SER | 0 | -0.114 | 0.011 | 31.801 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 175 | ILE | 0 | 0.047 | -0.105 | 34.273 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 175 | ILE | 0 | -0.087 | 0.111 | 36.431 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 176 | ARG | 0 | 0.062 | -0.084 | 34.800 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 176 | ARG | 1 | 0.767 | 1.029 | 33.349 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 177 | ILE | 0 | 0.194 | -0.068 | 35.865 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 177 | ILE | 0 | -0.104 | 0.088 | 38.586 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 178 | ALA | 0 | 0.085 | -0.096 | 33.883 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 178 | ALA | 0 | -0.113 | 0.079 | 33.338 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 179 | GLY | 0 | -0.015 | -0.109 | 33.555 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 180 | ASP | 0 | 0.125 | 0.000 | 34.324 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 180 | ASP | -1 | -0.896 | -0.816 | 33.322 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 181 | GLU | 0 | 0.087 | -0.116 | 35.774 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 181 | GLU | -1 | -0.864 | -0.772 | 36.581 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 182 | MET | 0 | 0.037 | -0.109 | 37.954 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 182 | MET | 0 | -0.122 | 0.081 | 35.927 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 183 | ASP | 0 | 0.100 | -0.110 | 38.256 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 183 | ASP | -1 | -0.930 | -0.820 | 36.152 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 184 | GLU | 0 | 0.112 | -0.138 | 39.545 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 184 | GLU | -1 | -1.011 | -0.813 | 40.650 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 185 | ALA | 0 | 0.081 | -0.124 | 41.796 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 185 | ALA | 0 | -0.058 | 0.138 | 43.210 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 186 | ILE | 0 | 0.099 | -0.072 | 42.968 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 186 | ILE | 0 | -0.144 | 0.070 | 41.160 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 187 | VAL | 0 | 0.041 | -0.128 | 43.725 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 187 | VAL | 0 | -0.096 | 0.089 | 42.621 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 188 | GLN | 0 | 0.048 | -0.115 | 45.336 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 188 | GLN | 0 | -0.073 | 0.117 | 46.933 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 189 | TYR | 0 | 0.077 | -0.098 | 47.538 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 189 | TYR | 0 | -0.043 | 0.101 | 48.009 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 190 | VAL | 0 | 0.064 | -0.081 | 48.475 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 190 | VAL | 0 | -0.095 | 0.086 | 47.632 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 191 | ARG | 0 | 0.070 | -0.077 | 49.730 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 191 | ARG | 1 | 0.840 | 1.046 | 49.600 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 192 | GLU | 0 | 0.036 | -0.145 | 51.583 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 192 | GLU | -1 | -1.008 | -0.834 | 52.333 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 193 | THR | 0 | 0.027 | -0.105 | 53.042 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 193 | THR | 0 | -0.056 | 0.065 | 52.531 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 194 | TYR | 0 | 0.015 | -0.094 | 53.836 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 194 | TYR | 0 | -0.184 | -0.020 | 52.678 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 195 | ARG | 0 | 0.085 | -0.094 | 54.848 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 195 | ARG | 1 | 0.846 | 1.070 | 55.629 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 196 | VAL | 0 | 0.090 | -0.109 | 52.546 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 196 | VAL | 0 | -0.073 | 0.104 | 50.563 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 197 | ALA | 0 | 0.103 | -0.102 | 49.608 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 197 | ALA | 0 | -0.114 | 0.101 | 49.283 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 198 | ILE | 0 | 0.028 | -0.129 | 46.288 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 198 | ILE | 0 | -0.020 | 0.122 | 44.541 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 199 | GLY | 0 | -0.021 | -0.102 | 42.712 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 200 | GLU | 0 | 0.198 | -0.003 | 39.150 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 200 | GLU | -1 | -0.978 | -0.824 | 36.255 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 201 | ARG | 0 | 0.090 | -0.082 | 37.446 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 201 | ARG | 1 | 0.707 | 1.013 | 35.138 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 202 | THR | 0 | -0.046 | -0.074 | 38.343 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 202 | THR | 0 | -0.035 | 0.034 | 42.878 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 203 | ALA | 0 | 0.149 | -0.088 | 41.411 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 203 | ALA | 0 | -0.045 | 0.136 | 40.919 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 204 | GLU | 0 | 0.128 | -0.096 | 36.655 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 204 | GLU | -1 | -0.964 | -0.804 | 33.606 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 205 | ARG | 0 | 0.077 | -0.092 | 37.629 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 205 | ARG | 1 | 0.705 | 0.976 | 38.580 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 206 | VAL | 0 | 0.054 | -0.102 | 38.670 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 206 | VAL | 0 | -0.026 | 0.106 | 42.468 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 207 | LYS | 0 | 0.108 | -0.096 | 38.668 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 207 | LYS | 1 | 0.775 | 1.041 | 34.414 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 208 | ILE | 0 | 0.072 | -0.097 | 36.232 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 208 | ILE | 0 | -0.113 | 0.087 | 33.687 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 209 | GLU | 0 | 0.034 | -0.127 | 37.185 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 209 | GLU | -1 | -0.903 | -0.773 | 39.265 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 210 | ILE | 0 | -0.013 | -0.135 | 39.960 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 210 | ILE | 0 | -0.047 | 0.127 | 43.632 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 211 | GLY | 0 | 0.078 | -0.072 | 40.428 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 212 | ASN | 0 | 0.003 | -0.026 | 40.774 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 212 | ASN | 0 | -0.066 | 0.073 | 43.146 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 213 | VAL | 0 | 0.045 | -0.114 | 42.581 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 213 | VAL | 0 | -0.016 | 0.150 | 41.104 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 214 | PHE | 0 | 0.098 | -0.106 | 43.753 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 214 | PHE | 0 | -0.071 | 0.121 | 44.180 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 215 | PRO | 0 | -0.041 | -0.102 | 45.750 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 216 | SER | 0 | 0.028 | 0.026 | 48.544 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 216 | SER | 0 | 0.014 | 0.075 | 46.810 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 217 | LYS | 0 | 0.217 | -0.025 | 49.796 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 217 | LYS | 1 | 0.869 | 1.065 | 51.988 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 218 | GLU | 0 | 0.041 | -0.142 | 47.295 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 218 | GLU | -1 | -1.002 | -0.842 | 45.363 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 219 | ASN | 0 | 0.157 | -0.078 | 46.026 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 219 | ASN | 0 | -0.156 | 0.040 | 44.214 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 220 | ASP | 0 | 0.074 | -0.126 | 46.876 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 220 | ASP | -1 | -0.928 | -0.794 | 50.695 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 221 | GLU | 0 | 0.019 | -0.119 | 49.955 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 221 | GLU | -1 | -1.043 | -0.873 | 49.859 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 222 | LEU | 0 | 0.013 | -0.110 | 45.834 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 222 | LEU | 0 | -0.080 | 0.100 | 43.244 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 223 | GLU | 0 | 0.085 | -0.119 | 46.903 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 223 | GLU | -1 | -0.963 | -0.835 | 48.813 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 224 | THR | 0 | -0.038 | -0.080 | 45.037 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 224 | THR | 0 | -0.058 | 0.016 | 43.405 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 225 | THR | 0 | 0.000 | -0.084 | 46.134 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 225 | THR | 0 | -0.015 | 0.069 | 46.955 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 226 | VAL | 0 | 0.018 | -0.117 | 45.858 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 226 | VAL | 0 | 0.012 | 0.149 | 45.172 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 227 | SER | 0 | 0.007 | -0.092 | 46.691 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 227 | SER | 0 | -0.037 | 0.055 | 47.265 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 228 | GLY | 0 | -0.014 | -0.096 | 47.309 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 229 | ILE | 0 | 0.048 | -0.005 | 49.516 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 229 | ILE | 0 | -0.054 | 0.117 | 50.756 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 230 | ASP | 0 | 0.156 | -0.060 | 52.567 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 230 | ASP | -1 | -0.878 | -0.806 | 56.405 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 231 | LEU | 0 | 0.029 | -0.130 | 55.457 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 231 | LEU | 0 | -0.122 | 0.078 | 52.707 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 232 | SER | 0 | 0.005 | -0.090 | 56.405 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 232 | SER | 0 | -0.034 | 0.073 | 59.463 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 233 | THR | 0 | -0.014 | -0.115 | 59.255 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 233 | THR | 0 | -0.039 | 0.088 | 59.570 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 234 | GLY | 0 | -0.007 | -0.083 | 56.962 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 235 | LEU | 0 | 0.007 | -0.055 | 56.675 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 235 | LEU | 0 | -0.042 | 0.135 | 58.143 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 236 | PRO | 0 | 0.019 | -0.088 | 52.968 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 237 | ARG | 0 | 0.062 | -0.025 | 52.762 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 237 | ARG | 1 | 0.842 | 1.074 | 54.171 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 238 | LYS | 0 | 0.142 | -0.099 | 51.113 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 238 | LYS | 1 | 0.838 | 1.064 | 48.385 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 239 | LEU | 0 | -0.027 | -0.118 | 50.993 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 239 | LEU | 0 | -0.043 | 0.120 | 51.159 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 240 | THR | 0 | 0.015 | -0.094 | 50.393 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 240 | THR | 0 | 0.001 | 0.077 | 50.480 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 241 | LEU | 0 | 0.057 | -0.084 | 48.761 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 241 | LEU | 0 | -0.074 | 0.095 | 46.953 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 242 | LYS | 0 | 0.141 | -0.100 | 48.892 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 242 | LYS | 1 | 0.886 | 1.109 | 50.993 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 243 | GLY | 0 | 0.024 | -0.094 | 46.758 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 244 | GLY | 0 | 0.018 | 0.001 | 47.661 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 245 | GLU | 0 | 0.060 | -0.025 | 50.206 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 245 | GLU | -1 | -0.811 | -0.714 | 50.107 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 246 | VAL | 0 | 0.101 | -0.063 | 45.618 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 246 | VAL | 0 | -0.076 | 0.089 | 43.514 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 247 | ARG | 0 | 0.094 | -0.092 | 45.597 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 247 | ARG | 1 | 0.701 | 0.980 | 46.219 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 248 | GLU | 0 | 0.059 | -0.123 | 46.650 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 248 | GLU | -1 | -0.884 | -0.756 | 50.672 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 249 | ALA | 0 | 0.070 | -0.115 | 47.062 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 249 | ALA | 0 | -0.082 | 0.102 | 46.288 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 250 | LEU | 0 | -0.006 | -0.126 | 43.495 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 250 | LEU | 0 | -0.079 | 0.109 | 41.316 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 251 | ARG | 0 | 0.128 | -0.082 | 44.090 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 251 | ARG | 1 | 0.732 | 0.975 | 48.307 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 252 | SER | 0 | 0.048 | -0.083 | 45.908 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 252 | SER | 0 | -0.039 | 0.061 | 46.066 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 253 | VAL | 0 | 0.092 | -0.085 | 41.526 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 253 | VAL | 0 | -0.044 | 0.112 | 39.424 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 254 | VAL | 0 | 0.081 | -0.102 | 41.379 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 254 | VAL | 0 | -0.051 | 0.116 | 41.667 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 255 | VAL | 0 | 0.039 | -0.095 | 42.468 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 255 | VAL | 0 | -0.064 | 0.094 | 46.095 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 256 | ALA | 0 | 0.129 | -0.082 | 42.216 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 256 | ALA | 0 | -0.066 | 0.110 | 41.582 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 257 | ILE | 0 | 0.084 | -0.109 | 38.933 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 257 | ILE | 0 | -0.110 | 0.090 | 37.025 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 258 | VAL | 0 | 0.055 | -0.106 | 39.583 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 258 | VAL | 0 | -0.060 | 0.113 | 42.328 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 259 | GLU | 0 | 0.077 | -0.116 | 41.918 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 259 | GLU | -1 | -0.910 | -0.790 | 43.263 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 260 | SER | 0 | 0.033 | -0.069 | 38.660 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 260 | SER | 0 | -0.037 | 0.055 | 37.945 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 261 | VAL | 0 | 0.071 | -0.112 | 38.140 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 261 | VAL | 0 | -0.070 | 0.110 | 36.918 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 262 | ARG | 0 | 0.117 | -0.077 | 39.078 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 262 | ARG | 1 | 0.814 | 1.054 | 43.819 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 263 | THR | 0 | -0.017 | -0.127 | 42.238 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 263 | THR | 0 | -0.052 | 0.076 | 41.213 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 264 | THR | 0 | 0.013 | -0.086 | 37.783 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 264 | THR | 0 | -0.038 | 0.055 | 35.737 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 265 | LEU | 0 | 0.061 | -0.097 | 39.157 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 265 | LEU | 0 | -0.069 | 0.111 | 38.911 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 266 | GLU | 0 | 0.083 | -0.099 | 40.577 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 266 | GLU | -1 | -1.043 | -0.856 | 44.054 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 267 | LYS | 0 | 0.053 | -0.095 | 41.704 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 267 | LYS | 1 | 0.741 | 1.015 | 38.172 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 268 | THR | 0 | -0.016 | -0.128 | 38.929 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 268 | THR | 0 | -0.055 | 0.071 | 37.437 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | A | 269 | PRO | 0 | -0.040 | -0.099 | 37.757 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | A | 270 | PRO | 0 | 0.096 | 0.016 | 40.213 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | A | 271 | GLU | 0 | 0.131 | 0.006 | 40.370 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | A | 271 | GLU | -1 | -0.997 | -0.854 | 39.768 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | A | 272 | LEU | 0 | 0.075 | -0.074 | 37.009 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | A | 272 | LEU | 0 | -0.078 | 0.074 | 34.481 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | A | 273 | VAL | 0 | 0.076 | -0.108 | 37.657 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | A | 273 | VAL | 0 | -0.077 | 0.102 | 40.474 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | A | 274 | SER | 0 | 0.047 | -0.081 | 40.104 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | A | 274 | SER | 0 | -0.019 | 0.093 | 41.095 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | A | 275 | ASP | 0 | 0.071 | -0.114 | 36.520 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | A | 275 | ASP | -1 | -0.929 | -0.818 | 35.616 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | A | 276 | ILE | 0 | 0.060 | -0.076 | 36.264 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | A | 276 | ILE | 0 | -0.102 | 0.073 | 35.441 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | A | 277 | ILE | 0 | 0.037 | -0.091 | 37.271 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 516 | A | 277 | ILE | 0 | -0.075 | 0.089 | 41.751 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 517 | A | 278 | GLU | 0 | 0.050 | -0.113 | 39.253 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 518 | A | 278 | GLU | -1 | -1.030 | -0.863 | 38.470 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 519 | A | 279 | ARG | 0 | -0.012 | -0.132 | 34.648 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 520 | A | 279 | ARG | 1 | 0.784 | 1.029 | 28.817 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 521 | A | 280 | GLY | 0 | -0.004 | -0.113 | 35.113 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 522 | A | 281 | ILE | 0 | 0.061 | -0.025 | 34.466 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 523 | A | 281 | ILE | 0 | -0.089 | 0.086 | 34.442 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 524 | A | 282 | PHE | 0 | 0.123 | -0.079 | 30.288 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 525 | A | 282 | PHE | 0 | -0.088 | 0.102 | 26.244 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 526 | A | 283 | LEU | 0 | 0.102 | -0.105 | 31.351 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 527 | A | 283 | LEU | 0 | -0.134 | 0.109 | 33.038 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 528 | A | 284 | THR | 0 | -0.001 | -0.099 | 27.725 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 529 | A | 284 | THR | 0 | -0.031 | 0.069 | 26.103 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 530 | A | 285 | GLY | 0 | 0.097 | -0.027 | 27.007 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 531 | A | 286 | GLY | 0 | -0.028 | -0.039 | 27.680 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 532 | A | 287 | GLY | 0 | -0.014 | -0.015 | 29.125 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 533 | A | 288 | SER | 0 | 0.045 | -0.019 | 31.567 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 534 | A | 288 | SER | 0 | -0.015 | 0.098 | 30.829 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 535 | A | 289 | LEU | 0 | -0.015 | -0.102 | 32.950 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 536 | A | 289 | LEU | 0 | -0.055 | 0.113 | 29.905 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 537 | A | 290 | LEU | 0 | 0.079 | -0.113 | 34.049 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 538 | A | 290 | LEU | 0 | -0.048 | 0.114 | 37.013 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 539 | A | 291 | ARG | 0 | 0.106 | -0.109 | 37.734 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 540 | A | 291 | ARG | 1 | 0.797 | 1.064 | 39.253 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 541 | A | 292 | GLY | 0 | 0.021 | -0.101 | 39.827 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 542 | A | 293 | LEU | 0 | 0.156 | -0.023 | 38.137 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 543 | A | 293 | LEU | 0 | -0.111 | 0.120 | 35.878 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 544 | A | 294 | ASP | 0 | 0.026 | -0.117 | 37.657 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 545 | A | 294 | ASP | -1 | -0.806 | -0.774 | 36.606 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 546 | A | 295 | THR | 0 | 0.017 | -0.084 | 38.449 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 547 | A | 295 | THR | 0 | -0.052 | 0.034 | 41.228 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 548 | A | 296 | LEU | 0 | 0.066 | -0.110 | 42.115 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 549 | A | 296 | LEU | 0 | -0.141 | 0.100 | 42.165 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 550 | A | 297 | LEU | 0 | 0.083 | -0.107 | 39.700 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 551 | A | 297 | LEU | 0 | -0.061 | 0.110 | 37.296 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 552 | A | 298 | GLN | 0 | 0.177 | -0.041 | 41.220 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 553 | A | 298 | GLN | 0 | -0.078 | 0.113 | 40.874 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 554 | A | 299 | LYS | 0 | 0.014 | -0.091 | 42.179 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 555 | A | 299 | LYS | 1 | 0.857 | 1.031 | 46.067 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 556 | A | 300 | GLU | 0 | 0.015 | -0.138 | 44.719 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 557 | A | 300 | GLU | -1 | -1.012 | -0.871 | 43.860 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 558 | A | 301 | THR | 0 | -0.034 | -0.128 | 42.365 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 559 | A | 301 | THR | 0 | -0.066 | 0.054 | 40.661 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 560 | A | 302 | GLY | 0 | -0.032 | -0.076 | 43.886 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 561 | A | 303 | ILE | 0 | 0.067 | -0.013 | 40.970 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 562 | A | 303 | ILE | 0 | -0.066 | 0.117 | 39.041 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 563 | A | 304 | SER | 0 | 0.020 | -0.087 | 39.519 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 564 | A | 304 | SER | 0 | -0.021 | 0.069 | 38.812 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 565 | A | 305 | VAL | 0 | 0.088 | -0.083 | 36.600 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 566 | A | 305 | VAL | 0 | -0.110 | 0.113 | 35.754 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 567 | A | 306 | ILE | 0 | 0.099 | -0.114 | 33.519 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 568 | A | 306 | ILE | 0 | -0.055 | 0.124 | 31.651 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 569 | A | 307 | ARG | 0 | 0.032 | -0.113 | 32.088 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 570 | A | 307 | ARG | 1 | 0.780 | 1.002 | 31.746 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 571 | A | 308 | SER | 0 | 0.038 | -0.050 | 27.478 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 572 | A | 308 | SER | 0 | -0.047 | 0.046 | 25.567 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 573 | A | 309 | GLU | 0 | 0.117 | -0.082 | 25.982 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 574 | A | 309 | GLU | -1 | -1.025 | -0.849 | 24.919 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 575 | A | 310 | GLU | 0 | 0.046 | -0.147 | 22.889 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 576 | A | 310 | GLU | -1 | -0.985 | -0.826 | 20.464 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 577 | A | 311 | PRO | 0 | -0.008 | -0.114 | 23.741 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 578 | A | 312 | LEU | 0 | 0.053 | -0.026 | 24.553 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 579 | A | 312 | LEU | 0 | -0.076 | 0.112 | 24.115 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 580 | A | 313 | THR | 0 | 0.000 | -0.055 | 20.073 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 581 | A | 313 | THR | 0 | -0.021 | 0.040 | 19.015 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 582 | A | 314 | ALA | 0 | 0.136 | -0.091 | 19.223 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 583 | A | 314 | ALA | 0 | -0.056 | 0.148 | 22.476 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 584 | A | 315 | VAL | 0 | 0.140 | -0.106 | 19.579 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 585 | A | 315 | VAL | 0 | -0.013 | 0.168 | 20.113 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 586 | A | 316 | ALA | 0 | 0.150 | -0.083 | 17.051 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 587 | A | 316 | ALA | 0 | -0.066 | 0.101 | 16.255 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 588 | A | 317 | LYS | 0 | -0.062 | -0.159 | 15.023 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 589 | A | 317 | LYS | 1 | 0.804 | 1.052 | 15.927 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 590 | A | 318 | GLY | 0 | 0.072 | -0.065 | 14.820 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 591 | A | 319 | ALA | 0 | 0.076 | -0.040 | 15.735 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 592 | A | 319 | ALA | 0 | -0.082 | 0.127 | 15.724 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 593 | A | 320 | GLY | 0 | -0.044 | -0.122 | 11.645 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 594 | A | 321 | MET | 0 | 0.046 | -0.057 | 11.228 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 595 | A | 321 | MET | 0 | -0.071 | 0.142 | 13.564 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 596 | A | 322 | VAL | 0 | 0.049 | -0.099 | 13.071 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 597 | A | 322 | VAL | 0 | 0.010 | 0.133 | 14.255 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 598 | A | 323 | LEU | 0 | 0.001 | -0.117 | 10.429 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 599 | A | 323 | LEU | 0 | -0.096 | 0.101 | 8.982 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 600 | A | 324 | ASP | 0 | 0.024 | -0.142 | 11.048 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 601 | A | 324 | ASP | -1 | -1.024 | -0.861 | 10.181 | -0.828 | -0.828 | 0.000 | 0.000 | 0.000 | 0.000 |
| 602 | A | 325 | LYS | 0 | 0.076 | -0.098 | 11.651 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 603 | A | 325 | LYS | 1 | 0.836 | 1.083 | 15.138 | 0.300 | 0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 604 | A | 326 | VAL | 0 | 0.131 | -0.079 | 15.238 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 605 | A | 326 | VAL | 0 | -0.070 | 0.093 | 15.528 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 606 | A | 327 | ASN | 0 | 0.085 | -0.106 | 16.430 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 607 | A | 327 | ASN | 0 | -0.050 | 0.103 | 20.396 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 608 | A | 328 | ILE | 0 | 0.089 | -0.096 | 18.748 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 609 | A | 328 | ILE | 0 | -0.037 | 0.117 | 18.471 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 610 | A | 329 | LEU | 0 | 0.168 | -0.090 | 15.888 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 611 | A | 329 | LEU | 0 | -0.155 | 0.087 | 13.225 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 612 | A | 330 | LYS | 0 | -0.041 | -0.132 | 17.299 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 613 | A | 330 | LYS | 1 | 0.826 | 1.026 | 18.666 | 0.322 | 0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
| 614 | A | 331 | LYS | 0 | 0.039 | -0.085 | 19.688 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 615 | A | 331 | LYS | 1 | 0.911 | 1.079 | 22.693 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 616 | A | 332 | LEU | 0 | 0.062 | -0.088 | 19.689 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 617 | A | 332 | LEU | 0 | -0.103 | 0.106 | 17.302 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 618 | A | 333 | GLN | 0 | 0.155 | -0.096 | 20.943 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 619 | A | 333 | GLN | 0 | -0.026 | 0.153 | 22.878 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 620 | A | 334 | GLY | 0 | -0.038 | -0.115 | 18.940 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 621 | A | 335 | ALA | 0 | -0.142 | -0.071 | 17.617 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 622 | A | 335 | ALA | 0 | 0.099 | 0.061 | 20.106 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |