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: K2JK3
Calculation Name: 1THT-A-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1THT
Chain ID: A
UniProt ID: P05521
Base Structure: X-ray
Registration Date: 2025-07-09
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | 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 | 564 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -4375886.810666 |
|---|---|
| FMO2-HF: Nuclear repulsion | 4259672.857605 |
| FMO2-HF: Total energy | -116213.953061 |
| FMO2-MP2: Total energy | -116552.346663 |
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:4:GLN)
Summations of interaction energy for
fragment #1(A:4:GLN)
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| 1.232 | 0.188 | 0.998 | 3.023 | -2.978 | -0.002 |
Interaction energy analysis for fragmet #1(A:4:GLN)
| 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 | 5 | CYS | 0 | -0.041 | 0.143 | 4.910 | 0.303 | 0.536 | 0.002 | -0.102 | -0.133 | 0.000 |
| 5 | A | 6 | LYS | 0 | -0.009 | -0.132 | 3.874 | -3.119 | -2.231 | 0.005 | -0.440 | -0.452 | 0.002 |
| 6 | A | 6 | LYS | 1 | 0.913 | 1.068 | 2.613 | 2.034 | 2.885 | 0.070 | -0.432 | -0.490 | 0.003 |
| 7 | A | 7 | THR | 0 | 0.142 | -0.014 | 4.834 | 1.147 | 1.279 | -0.002 | -0.008 | -0.122 | 0.000 |
| 8 | A | 7 | THR | 0 | -0.091 | 0.043 | 4.437 | 0.025 | 0.069 | -0.001 | -0.007 | -0.036 | 0.000 |
| 9 | A | 8 | ILE | 0 | 0.048 | -0.096 | 5.908 | -1.089 | -1.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 8 | ILE | 0 | -0.119 | 0.064 | 8.645 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 9 | ALA | 0 | 0.186 | -0.105 | 8.567 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 9 | ALA | 0 | -0.070 | 0.140 | 9.469 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 10 | HIS | 0 | -0.005 | -0.161 | 10.330 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 10 | HIS | 1 | 0.758 | 0.993 | 13.028 | 1.098 | 1.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 11 | VAL | 0 | 0.111 | -0.062 | 14.057 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 11 | VAL | 0 | -0.057 | 0.132 | 15.066 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 12 | LEU | 0 | 0.051 | -0.146 | 16.942 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 12 | LEU | 0 | -0.037 | 0.149 | 18.427 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 13 | ARG | 0 | 0.157 | -0.062 | 20.193 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 13 | ARG | 1 | 0.726 | 0.994 | 22.427 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 14 | VAL | 0 | 0.113 | -0.105 | 23.269 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 14 | VAL | 0 | -0.062 | 0.126 | 24.599 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 15 | ASN | 0 | 0.073 | -0.084 | 26.383 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 15 | ASN | 0 | -0.075 | 0.054 | 30.220 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 16 | ASN | 0 | -0.036 | -0.100 | 29.386 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 16 | ASN | 0 | -0.056 | 0.078 | 29.678 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 17 | GLY | 0 | 0.012 | -0.103 | 28.058 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 18 | GLN | 0 | 0.145 | -0.032 | 26.090 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 18 | GLN | 0 | -0.092 | 0.155 | 26.068 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 19 | GLU | 0 | 0.129 | -0.149 | 22.014 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 19 | GLU | -1 | -0.948 | -0.726 | 19.942 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 20 | LEU | 0 | 0.048 | -0.175 | 20.230 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 20 | LEU | 0 | -0.105 | 0.136 | 19.540 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 21 | HIS | 0 | 0.104 | -0.143 | 15.762 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 21 | HIS | 0 | -0.094 | 0.103 | 14.692 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 22 | VAL | 0 | 0.050 | -0.086 | 14.860 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 22 | VAL | 0 | -0.074 | 0.083 | 14.991 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 23 | TRP | 0 | 0.016 | -0.094 | 11.049 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 23 | TRP | 0 | -0.059 | 0.106 | 9.916 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 24 | GLU | 0 | 0.194 | -0.110 | 10.807 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 24 | GLU | -1 | -0.954 | -0.753 | 11.304 | -1.186 | -1.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 25 | THR | 0 | -0.013 | -0.121 | 9.658 | -0.496 | -0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 25 | THR | 0 | -0.030 | 0.075 | 9.182 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 26 | PRO | 0 | -0.029 | -0.089 | 9.463 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 27 | PRO | 0 | 0.041 | 0.019 | 12.144 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 28 | LYS | 0 | 0.047 | -0.051 | 12.548 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 28 | LYS | 1 | 0.807 | 1.075 | 9.721 | 1.130 | 1.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 29 | GLU | 0 | 0.082 | -0.122 | 12.937 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 29 | GLU | -1 | -1.022 | -0.856 | 11.339 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 30 | ASN | 0 | 0.037 | -0.053 | 14.553 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 30 | ASN | 0 | -0.172 | 0.043 | 17.683 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 31 | VAL | 0 | 0.139 | -0.111 | 18.072 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 31 | VAL | 0 | -0.028 | 0.142 | 16.952 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 32 | PRO | 0 | -0.095 | -0.155 | 19.622 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 33 | PHE | 0 | 0.163 | 0.012 | 21.581 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 33 | PHE | 0 | -0.082 | 0.095 | 22.096 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 34 | LYS | 0 | 0.018 | -0.127 | 21.838 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 34 | LYS | 1 | 0.797 | 1.082 | 21.072 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 35 | ASN | 0 | 0.125 | -0.062 | 22.707 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 35 | ASN | 0 | -0.152 | 0.068 | 26.789 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 36 | ASN | 0 | 0.090 | -0.111 | 24.074 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 36 | ASN | 0 | -0.101 | 0.106 | 24.519 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 37 | THR | 0 | 0.123 | -0.057 | 20.141 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 37 | THR | 0 | -0.036 | 0.084 | 18.800 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 38 | ILE | 0 | 0.036 | -0.109 | 19.110 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 38 | ILE | 0 | -0.122 | 0.105 | 18.733 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 39 | LEU | 0 | 0.101 | -0.130 | 18.654 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 39 | LEU | 0 | -0.104 | 0.115 | 19.374 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 40 | ILE | 0 | 0.013 | -0.100 | 18.641 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 40 | ILE | 0 | -0.042 | 0.073 | 16.499 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 41 | ALA | 0 | 0.121 | -0.069 | 18.965 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 41 | ALA | 0 | -0.054 | 0.113 | 22.880 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 42 | SER | 0 | -0.045 | -0.138 | 17.614 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 42 | SER | 0 | -0.048 | 0.087 | 16.988 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 43 | GLY | 0 | 0.061 | -0.070 | 18.840 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 44 | PHE | 0 | 0.044 | -0.018 | 21.106 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 44 | PHE | 0 | -0.067 | 0.117 | 24.596 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 45 | ALA | 0 | 0.156 | -0.104 | 19.832 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 45 | ALA | 0 | -0.102 | 0.128 | 19.097 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 46 | ARG | 0 | 0.166 | -0.027 | 18.817 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 46 | ARG | 1 | 0.762 | 0.971 | 19.837 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 47 | ARG | 0 | -0.006 | -0.121 | 18.947 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 47 | ARG | 1 | 0.806 | 0.994 | 22.940 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 48 | MET | 0 | 0.043 | -0.151 | 19.363 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 48 | MET | 0 | -0.096 | 0.139 | 19.423 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 49 | ASP | 0 | 0.091 | -0.104 | 15.279 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 49 | ASP | -1 | -0.936 | -0.822 | 13.269 | -0.601 | -0.601 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 50 | HIS | 0 | 0.065 | -0.168 | 14.239 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 50 | HIS | 0 | -0.165 | 0.110 | 14.196 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 51 | PHE | 0 | 0.102 | -0.045 | 15.231 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 51 | PHE | 0 | -0.060 | 0.069 | 16.809 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 52 | ALA | 0 | 0.107 | -0.139 | 11.777 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 52 | ALA | 0 | -0.009 | 0.161 | 10.793 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 53 | GLY | 0 | -0.009 | -0.100 | 12.304 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 54 | LEU | 0 | 0.162 | 0.005 | 14.304 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 54 | LEU | 0 | -0.104 | 0.112 | 17.124 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 55 | ALA | 0 | 0.118 | -0.088 | 12.955 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 55 | ALA | 0 | -0.072 | 0.095 | 12.207 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 56 | GLU | 0 | 0.037 | -0.169 | 12.159 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 56 | GLU | -1 | -0.965 | -0.797 | 9.426 | -1.034 | -1.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 57 | TYR | 0 | 0.137 | -0.101 | 12.887 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 57 | TYR | 0 | -0.144 | 0.095 | 16.356 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 58 | LEU | 0 | 0.042 | -0.099 | 16.281 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 58 | LEU | 0 | -0.071 | 0.104 | 16.459 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 59 | SER | 0 | 0.073 | -0.090 | 13.191 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 59 | SER | 0 | -0.060 | 0.086 | 12.544 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 60 | THR | 0 | -0.031 | -0.066 | 14.569 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 60 | THR | 0 | -0.027 | 0.061 | 13.389 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 61 | ASN | 0 | 0.074 | -0.130 | 15.296 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 61 | ASN | 0 | -0.139 | 0.075 | 18.678 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 62 | GLY | 0 | 0.042 | -0.094 | 17.164 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 63 | PHE | 0 | 0.105 | -0.092 | 17.793 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 63 | PHE | 0 | -0.110 | 0.156 | 17.945 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 64 | HIS | 0 | 0.119 | -0.063 | 15.265 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 64 | HIS | 0 | -0.138 | 0.081 | 13.991 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 65 | VAL | 0 | 0.046 | -0.102 | 14.458 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 65 | VAL | 0 | -0.111 | 0.078 | 13.915 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 66 | PHE | 0 | 0.129 | -0.118 | 13.971 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 66 | PHE | 0 | -0.033 | 0.137 | 15.406 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 67 | ARG | 0 | 0.045 | -0.132 | 14.418 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 67 | ARG | 1 | 0.723 | 1.030 | 9.979 | 1.289 | 1.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 68 | TYR | 0 | 0.068 | -0.065 | 15.433 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 68 | TYR | 0 | -0.008 | 0.105 | 18.454 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 69 | ASP | 0 | 0.157 | -0.051 | 17.753 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 69 | ASP | -1 | -0.963 | -0.841 | 17.727 | -0.594 | -0.594 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 70 | SER | 0 | 0.030 | -0.113 | 19.409 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 70 | SER | 0 | -0.003 | 0.065 | 23.203 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 71 | LEU | 0 | 0.100 | -0.092 | 22.238 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 71 | LEU | 0 | -0.139 | 0.115 | 24.180 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 72 | HIS | 0 | 0.033 | -0.083 | 24.126 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 72 | HIS | 1 | 0.833 | 1.031 | 20.025 | 0.412 | 0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 73 | HIS | 0 | 0.016 | -0.096 | 25.092 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 73 | HIS | 0 | -0.111 | 0.080 | 28.536 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 74 | VAL | 0 | -0.003 | -0.139 | 21.917 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 74 | VAL | 0 | 0.073 | 0.048 | 23.120 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 83 | GLU | 0 | 0.122 | 0.027 | 29.492 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 83 | GLU | -1 | -0.949 | -0.868 | 28.253 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 84 | PHE | 0 | 0.045 | -0.143 | 28.849 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 84 | PHE | 0 | -0.138 | 0.102 | 27.030 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 85 | THR | 0 | -0.023 | -0.110 | 29.779 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 85 | THR | 0 | 0.029 | 0.110 | 32.804 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 86 | MET | 0 | 0.154 | -0.152 | 30.780 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 86 | MET | 0 | -0.089 | 0.182 | 31.613 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 87 | THR | 0 | 0.079 | -0.071 | 31.326 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 87 | THR | 0 | -0.128 | 0.050 | 33.559 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 88 | THR | 0 | 0.093 | -0.127 | 29.405 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 88 | THR | 0 | -0.104 | 0.117 | 27.264 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 89 | GLY | 0 | 0.016 | -0.087 | 26.659 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 90 | LYS | 0 | 0.135 | -0.002 | 27.013 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 90 | LYS | 1 | 0.872 | 1.107 | 31.227 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 91 | ASN | 0 | 0.095 | -0.165 | 28.974 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 91 | ASN | 0 | -0.120 | 0.130 | 29.194 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 92 | SER | 0 | 0.047 | -0.061 | 24.502 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 92 | SER | 0 | -0.056 | 0.061 | 23.423 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 93 | LEU | 0 | 0.145 | -0.075 | 24.343 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 93 | LEU | 0 | -0.097 | 0.111 | 24.862 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 94 | CYS | 0 | 0.098 | -0.096 | 25.396 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 94 | CYS | 0 | -0.121 | 0.085 | 29.272 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 95 | THR | 0 | 0.099 | -0.060 | 25.295 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 95 | THR | 0 | -0.104 | 0.044 | 23.722 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 96 | VAL | 0 | 0.040 | -0.117 | 21.556 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 96 | VAL | 0 | -0.061 | 0.082 | 19.589 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 97 | TYR | 0 | 0.097 | -0.111 | 22.453 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 97 | TYR | 0 | -0.110 | 0.110 | 25.670 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 98 | HIS | 0 | 0.127 | -0.109 | 24.881 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 98 | HIS | 0 | -0.104 | 0.110 | 27.332 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 99 | TRP | 0 | 0.125 | -0.067 | 22.505 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 99 | TRP | 0 | -0.111 | 0.072 | 16.266 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 100 | LEU | 0 | 0.019 | -0.166 | 21.719 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 100 | LEU | 0 | -0.069 | 0.120 | 18.935 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 101 | GLN | 0 | 0.240 | -0.110 | 22.560 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 101 | GLN | 0 | -0.136 | 0.163 | 26.478 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 102 | THR | 0 | -0.093 | -0.102 | 25.608 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 102 | THR | 0 | -0.084 | 0.063 | 25.470 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 103 | LYS | 0 | 0.036 | -0.092 | 21.518 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 103 | LYS | 1 | 0.861 | 1.046 | 17.273 | 0.648 | 0.648 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 104 | GLY | 0 | -0.053 | -0.121 | 23.000 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 105 | THR | 0 | -0.001 | -0.027 | 22.973 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 105 | THR | 0 | -0.114 | 0.070 | 21.825 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 106 | GLN | 0 | 0.154 | -0.204 | 24.151 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 106 | GLN | 0 | -0.097 | 0.176 | 27.891 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 107 | ASN | 0 | 0.117 | 0.001 | 25.853 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 107 | ASN | 0 | -0.137 | 0.078 | 26.248 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 108 | ILE | 0 | 0.082 | -0.084 | 24.094 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 108 | ILE | 0 | -0.064 | 0.086 | 22.846 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 109 | GLY | 0 | 0.048 | -0.066 | 23.776 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 110 | LEU | 0 | 0.109 | -0.057 | 23.451 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 110 | LEU | 0 | -0.114 | 0.116 | 23.327 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 111 | ILE | 0 | 0.101 | -0.080 | 22.860 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 111 | ILE | 0 | -0.069 | 0.104 | 20.840 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 112 | ALA | 0 | 0.030 | -0.142 | 23.119 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 112 | ALA | 0 | -0.041 | 0.138 | 25.549 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 113 | ALA | 0 | 0.095 | -0.117 | 24.799 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 113 | ALA | 0 | -0.074 | 0.124 | 24.703 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 114 | SER | 0 | 0.161 | 0.024 | 26.271 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 114 | SER | 0 | -0.109 | 0.048 | 27.307 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 115 | LEU | 0 | 0.150 | -0.160 | 28.695 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 115 | LEU | 0 | -0.087 | 0.147 | 28.658 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 116 | SER | 0 | 0.099 | -0.102 | 25.841 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 116 | SER | 0 | -0.046 | 0.093 | 25.345 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 117 | ALA | 0 | 0.028 | -0.104 | 27.317 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 117 | ALA | 0 | -0.065 | 0.131 | 28.818 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 118 | ARG | 0 | 0.073 | -0.109 | 29.349 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 118 | ARG | 1 | 0.751 | 1.020 | 32.387 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 119 | VAL | 0 | 0.088 | -0.084 | 29.558 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 119 | VAL | 0 | -0.126 | 0.081 | 28.268 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 120 | ALA | 0 | 0.138 | -0.080 | 29.125 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 120 | ALA | 0 | -0.088 | 0.078 | 28.100 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 121 | TYR | 0 | 0.032 | -0.157 | 29.971 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 121 | TYR | 0 | 0.011 | 0.101 | 32.709 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 122 | GLU | 0 | 0.106 | -0.074 | 33.211 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 122 | GLU | -1 | -0.973 | -0.808 | 33.344 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 123 | VAL | 0 | 0.022 | -0.094 | 32.393 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 123 | VAL | 0 | -0.131 | 0.076 | 30.265 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 124 | ILE | 0 | 0.072 | -0.224 | 33.078 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 124 | ILE | 0 | 0.016 | 0.160 | 31.935 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 125 | SER | 0 | 0.014 | -0.016 | 33.933 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 125 | SER | 0 | -0.063 | 0.092 | 38.356 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 126 | ASP | 0 | 0.043 | -0.110 | 35.439 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 126 | ASP | -1 | -1.029 | -0.887 | 34.689 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 127 | LEU | 0 | -0.007 | -0.137 | 31.226 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 127 | LEU | 0 | -0.121 | 0.074 | 28.683 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 128 | GLU | 0 | 0.166 | -0.057 | 31.669 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 128 | GLU | -1 | -1.058 | -0.846 | 31.554 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 129 | LEU | 0 | 0.031 | -0.148 | 28.884 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 129 | LEU | 0 | -0.078 | 0.104 | 26.932 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 130 | SER | 0 | 0.060 | -0.075 | 28.408 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 130 | SER | 0 | -0.083 | 0.050 | 28.023 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 131 | PHE | 0 | 0.048 | -0.091 | 28.697 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 131 | PHE | 0 | -0.043 | 0.086 | 24.656 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 132 | LEU | 0 | 0.160 | -0.106 | 27.973 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 132 | LEU | 0 | -0.147 | 0.123 | 27.750 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 133 | ILE | 0 | 0.103 | -0.096 | 26.972 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 133 | ILE | 0 | -0.092 | 0.112 | 25.493 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 134 | THR | 0 | -0.062 | -0.123 | 26.951 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 134 | THR | 0 | -0.013 | 0.090 | 28.640 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 135 | ALA | 0 | 0.102 | -0.069 | 27.290 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 135 | ALA | 0 | -0.032 | 0.078 | 26.555 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 136 | VAL | 0 | 0.007 | -0.102 | 28.511 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 136 | VAL | 0 | -0.082 | 0.088 | 28.615 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 137 | GLY | 0 | 0.021 | -0.101 | 30.752 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 138 | VAL | 0 | 0.020 | 0.013 | 31.593 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 138 | VAL | 0 | -0.061 | 0.094 | 31.914 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 139 | VAL | 0 | 0.173 | -0.139 | 34.114 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 139 | VAL | 0 | -0.048 | 0.169 | 36.172 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 140 | ASN | 0 | 0.138 | -0.065 | 37.133 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 140 | ASN | 0 | -0.151 | 0.075 | 40.134 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 141 | LEU | 0 | 0.091 | -0.169 | 36.833 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 141 | LEU | 0 | -0.079 | 0.122 | 34.369 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 142 | ARG | 0 | 0.110 | -0.057 | 37.730 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 142 | ARG | 1 | 0.774 | 1.050 | 42.012 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 143 | ASP | 0 | 0.146 | -0.085 | 40.813 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 143 | ASP | -1 | -0.927 | -0.825 | 41.124 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 144 | THR | 0 | 0.108 | -0.029 | 36.523 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 144 | THR | 0 | -0.102 | 0.001 | 34.451 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 145 | LEU | 0 | -0.006 | -0.215 | 36.676 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 145 | LEU | 0 | -0.068 | 0.149 | 34.759 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 146 | GLU | 0 | 0.173 | -0.112 | 37.611 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 146 | GLU | -1 | -1.042 | -0.786 | 41.926 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 147 | LYS | 0 | 0.059 | -0.162 | 39.446 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 147 | LYS | 1 | 0.746 | 1.088 | 38.900 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 148 | ALA | 0 | 0.044 | -0.127 | 35.531 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 148 | ALA | 0 | -0.103 | 0.101 | 34.713 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 149 | LEU | 0 | -0.076 | -0.130 | 36.641 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 149 | LEU | 0 | -0.102 | 0.078 | 35.145 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 150 | GLY | 0 | -0.005 | -0.100 | 38.356 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 151 | PHE | 0 | 0.096 | 0.015 | 41.626 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 151 | PHE | 0 | -0.075 | 0.069 | 43.137 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 152 | ASP | 0 | 0.174 | -0.106 | 42.115 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 152 | ASP | -1 | -0.902 | -0.768 | 44.352 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 153 | TYR | 0 | 0.084 | -0.123 | 42.017 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 153 | TYR | 0 | -0.099 | 0.113 | 40.467 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 154 | LEU | 0 | 0.046 | -0.094 | 43.027 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 154 | LEU | 0 | -0.098 | 0.096 | 40.003 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 155 | SER | 0 | 0.047 | -0.096 | 43.843 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 155 | SER | 0 | -0.079 | 0.045 | 47.080 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 156 | LEU | 0 | -0.066 | -0.156 | 46.336 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 156 | LEU | 0 | -0.038 | 0.139 | 45.046 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 157 | PRO | 0 | 0.025 | -0.085 | 47.288 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 158 | ILE | 0 | 0.129 | 0.036 | 45.180 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 158 | ILE | 0 | -0.135 | 0.072 | 42.559 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 159 | ASP | 0 | 0.038 | -0.117 | 45.041 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 159 | ASP | -1 | -0.966 | -0.865 | 48.672 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 160 | GLU | 0 | 0.135 | -0.168 | 47.431 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 160 | GLU | -1 | -1.040 | -0.808 | 48.547 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 161 | LEU | 0 | 0.000 | -0.149 | 43.138 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 161 | LEU | 0 | -0.119 | 0.122 | 41.378 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 162 | PRO | 0 | -0.004 | -0.100 | 40.499 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 163 | ASN | 0 | 0.186 | 0.056 | 39.485 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 163 | ASN | 0 | -0.176 | 0.072 | 38.487 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 164 | ASP | 0 | 0.048 | -0.130 | 35.201 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 164 | ASP | -1 | -0.971 | -0.864 | 34.309 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 165 | LEU | 0 | 0.005 | -0.119 | 35.003 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 165 | LEU | 0 | -0.032 | 0.132 | 35.109 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 166 | ASP | 0 | 0.116 | -0.111 | 32.040 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 166 | ASP | -1 | -0.984 | -0.834 | 31.392 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 167 | PHE | 0 | 0.147 | -0.086 | 31.216 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 167 | PHE | 0 | -0.110 | 0.097 | 29.630 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 168 | GLU | 0 | 0.037 | -0.200 | 28.229 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 168 | GLU | -1 | -0.926 | -0.759 | 26.684 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 169 | GLY | 0 | 0.044 | -0.059 | 24.694 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 170 | HIS | 0 | -0.093 | 0.004 | 24.187 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 170 | HIS | 1 | 0.762 | 0.941 | 21.388 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 171 | LYS | 0 | 0.210 | -0.053 | 26.469 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 171 | LYS | 1 | 0.825 | 1.093 | 29.040 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 172 | LEU | 0 | 0.019 | -0.161 | 29.702 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 172 | LEU | 0 | -0.083 | 0.120 | 30.054 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 173 | GLY | 0 | 0.115 | -0.054 | 32.230 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 174 | SER | 0 | 0.031 | -0.061 | 34.819 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 174 | SER | 0 | -0.047 | 0.098 | 38.491 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 175 | GLU | 0 | 0.170 | -0.087 | 37.942 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 175 | GLU | -1 | -0.994 | -0.830 | 39.969 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 176 | VAL | 0 | 0.107 | -0.090 | 36.317 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 176 | VAL | 0 | -0.114 | 0.108 | 34.634 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 177 | PHE | 0 | 0.108 | -0.111 | 35.349 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 177 | PHE | 0 | -0.102 | 0.098 | 32.491 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 178 | VAL | 0 | 0.051 | -0.121 | 36.162 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 178 | VAL | 0 | -0.046 | 0.124 | 39.052 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 179 | ARG | 0 | 0.188 | -0.114 | 39.640 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 179 | ARG | 1 | 0.759 | 1.093 | 40.103 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 180 | ASP | 0 | 0.056 | -0.120 | 37.138 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 180 | ASP | -1 | -0.872 | -0.795 | 35.701 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 181 | CYS | 0 | 0.044 | -0.253 | 38.555 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 181 | CYS | 0 | -0.029 | 0.141 | 37.676 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 182 | PHE | 0 | 0.048 | 0.030 | 39.298 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 182 | PHE | 0 | -0.120 | 0.090 | 43.507 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 183 | GLU | 0 | 0.207 | -0.162 | 42.215 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 183 | GLU | -1 | -1.070 | -0.805 | 41.391 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 184 | HIS | 0 | -0.040 | -0.079 | 38.881 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 184 | HIS | 1 | 0.753 | 0.985 | 38.333 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 185 | HIS | 0 | 0.055 | -0.089 | 39.694 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 185 | HIS | 0 | -0.086 | 0.069 | 42.024 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 186 | TRP | 0 | 0.111 | -0.097 | 37.499 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 186 | TRP | 0 | -0.113 | 0.057 | 33.101 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 187 | ASP | 0 | -0.016 | -0.169 | 38.568 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 187 | ASP | -1 | -0.917 | -0.796 | 41.297 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 188 | THR | 0 | 0.028 | -0.048 | 40.772 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 188 | THR | 0 | 0.024 | 0.072 | 43.861 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 189 | LEU | 0 | 0.196 | -0.092 | 41.252 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 189 | LEU | 0 | -0.107 | 0.134 | 40.939 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 190 | ASP | 0 | 0.062 | -0.178 | 42.244 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 190 | ASP | -1 | -0.959 | -0.809 | 45.619 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 191 | SER | 0 | 0.030 | -0.061 | 41.506 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 191 | SER | 0 | -0.068 | 0.102 | 40.701 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 192 | THR | 0 | 0.079 | -0.092 | 38.736 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 192 | THR | 0 | -0.103 | 0.041 | 37.204 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 193 | LEU | 0 | 0.049 | -0.186 | 39.584 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 193 | LEU | 0 | -0.091 | 0.181 | 41.689 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 194 | ASP | 0 | 0.094 | -0.132 | 42.195 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 194 | ASP | -1 | -1.037 | -0.850 | 43.003 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 195 | LYS | 0 | -0.016 | -0.172 | 38.706 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 195 | LYS | 1 | 0.843 | 1.125 | 37.792 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 196 | VAL | 0 | 0.123 | -0.071 | 38.099 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 196 | VAL | 0 | -0.114 | 0.104 | 36.894 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 197 | ALA | 0 | 0.140 | -0.121 | 39.046 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 197 | ALA | 0 | -0.148 | 0.091 | 43.439 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 198 | ASN | 0 | -0.084 | -0.092 | 41.843 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 198 | ASN | 0 | -0.100 | 0.032 | 42.106 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 199 | THR | 0 | 0.114 | -0.030 | 37.664 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 199 | THR | 0 | -0.047 | 0.046 | 36.220 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 200 | SER | 0 | 0.013 | -0.091 | 37.527 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 200 | SER | 0 | -0.016 | 0.064 | 37.893 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 201 | VAL | 0 | 0.055 | -0.123 | 33.558 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 201 | VAL | 0 | -0.120 | 0.143 | 31.512 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 202 | PRO | 0 | 0.024 | -0.096 | 32.723 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 203 | LEU | 0 | 0.148 | -0.024 | 32.106 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 203 | LEU | 0 | -0.114 | 0.110 | 31.704 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 204 | ILE | 0 | 0.088 | -0.083 | 31.217 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 204 | ILE | 0 | -0.103 | 0.090 | 30.502 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 205 | ALA | 0 | 0.029 | -0.139 | 31.011 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 205 | ALA | 0 | -0.019 | 0.127 | 34.158 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 206 | PHE | 0 | 0.074 | -0.073 | 30.487 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 206 | PHE | 0 | -0.088 | 0.074 | 27.842 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 207 | THR | 0 | 0.019 | -0.072 | 31.832 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 207 | THR | 0 | -0.003 | 0.083 | 35.114 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 208 | ALA | 0 | 0.134 | -0.172 | 32.917 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 208 | ALA | 0 | -0.044 | 0.145 | 31.831 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 209 | ASN | 0 | 0.141 | 0.001 | 33.539 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 209 | ASN | 0 | -0.265 | 0.039 | 35.655 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 210 | ASN | 0 | -0.008 | -0.109 | 35.955 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 210 | ASN | 0 | -0.091 | 0.034 | 36.108 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 211 | ASP | 0 | 0.177 | -0.079 | 35.509 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 211 | ASP | -1 | -0.896 | -0.817 | 33.701 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 212 | ASP | 0 | 0.084 | -0.131 | 36.254 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 212 | ASP | -1 | -0.996 | -0.838 | 37.982 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 213 | TRP | 0 | 0.072 | -0.213 | 35.759 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 213 | TRP | 0 | -0.065 | 0.181 | 31.541 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 214 | VAL | 0 | 0.031 | -0.032 | 35.810 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 214 | VAL | 0 | -0.079 | 0.088 | 33.863 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 215 | LYS | 0 | 0.113 | -0.113 | 37.166 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 215 | LYS | 1 | 0.811 | 1.060 | 41.607 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 216 | GLN | 0 | 0.173 | -0.114 | 39.214 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 216 | GLN | 0 | -0.066 | 0.134 | 38.465 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 217 | GLU | 0 | 0.108 | -0.157 | 40.209 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 217 | GLU | -1 | -1.018 | -0.802 | 44.353 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 218 | GLU | 0 | 0.128 | -0.105 | 41.628 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 218 | GLU | -1 | -0.931 | -0.801 | 40.847 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 219 | VAL | 0 | 0.020 | -0.121 | 38.133 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 219 | VAL | 0 | -0.094 | 0.097 | 36.340 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 220 | TYR | 0 | 0.111 | -0.092 | 39.195 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 220 | TYR | 0 | -0.152 | 0.086 | 41.250 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 221 | ASP | 0 | 0.110 | -0.106 | 41.753 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 221 | ASP | -1 | -0.930 | -0.827 | 43.563 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 222 | MET | 0 | 0.177 | -0.059 | 39.816 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 222 | MET | 0 | -0.153 | 0.095 | 35.721 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 223 | LEU | 0 | 0.060 | -0.128 | 39.616 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 223 | LEU | 0 | -0.133 | 0.088 | 36.447 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 224 | ALA | 0 | 0.118 | -0.115 | 40.335 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 224 | ALA | 0 | -0.079 | 0.110 | 44.939 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 225 | HIS | 0 | 0.051 | -0.150 | 42.756 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 225 | HIS | 0 | -0.115 | 0.099 | 42.925 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 226 | ILE | 0 | 0.081 | -0.115 | 40.554 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 226 | ILE | 0 | -0.140 | 0.120 | 37.657 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 227 | ARG | 0 | 0.097 | -0.073 | 41.863 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 227 | ARG | 1 | 0.833 | 1.052 | 44.790 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 228 | THR | 0 | -0.006 | -0.134 | 41.568 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 228 | THR | 0 | 0.004 | 0.094 | 39.730 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 229 | GLY | 0 | -0.078 | -0.107 | 42.712 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 230 | HIS | 0 | 0.141 | 0.015 | 39.334 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 230 | HIS | 0 | -0.150 | 0.113 | 37.023 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 231 | CYS | 0 | 0.087 | -0.091 | 36.392 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 231 | CYS | 0 | -0.117 | 0.081 | 37.187 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 232 | LYS | 0 | 0.116 | -0.134 | 35.812 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 232 | LYS | 1 | 0.841 | 1.100 | 35.424 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 233 | LEU | 0 | 0.095 | -0.106 | 35.397 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 233 | LEU | 0 | -0.067 | 0.116 | 36.191 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 234 | TYR | 0 | -0.034 | -0.195 | 33.885 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 234 | TYR | 0 | -0.092 | 0.097 | 32.990 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 235 | SER | 0 | 0.035 | -0.067 | 34.162 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 235 | SER | 0 | -0.049 | 0.074 | 35.940 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 236 | LEU | 0 | 0.070 | -0.122 | 30.881 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 236 | LEU | 0 | -0.088 | 0.132 | 28.508 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 237 | LEU | 0 | 0.166 | -0.119 | 31.985 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 237 | LEU | 0 | -0.099 | 0.106 | 30.786 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 238 | GLY | 0 | -0.048 | -0.114 | 32.316 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 239 | SER | 0 | 0.078 | 0.090 | 31.284 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 239 | SER | 0 | -0.049 | 0.028 | 30.557 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 240 | SER | 0 | 0.134 | -0.026 | 31.987 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 240 | SER | 0 | -0.034 | 0.094 | 32.321 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 241 | HIS | 0 | 0.091 | -0.109 | 31.568 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 241 | HIS | 1 | 0.688 | 0.954 | 30.173 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 242 | ASP | 0 | 0.123 | -0.138 | 28.211 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 242 | ASP | -1 | -0.948 | -0.746 | 27.048 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 243 | LEU | 0 | 0.056 | -0.126 | 25.659 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 243 | LEU | 0 | -0.067 | 0.103 | 24.962 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 244 | GLY | 0 | 0.000 | -0.111 | 23.701 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 245 | GLU | 0 | 0.228 | -0.021 | 24.374 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 245 | GLU | -1 | -1.054 | -0.788 | 28.474 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 246 | ASN | 0 | -0.023 | -0.083 | 25.824 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 246 | ASN | 0 | -0.018 | 0.057 | 27.376 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 247 | LEU | 0 | 0.091 | -0.122 | 23.011 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 247 | LEU | 0 | -0.047 | 0.114 | 20.477 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 248 | VAL | 0 | 0.135 | -0.103 | 23.734 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 248 | VAL | 0 | -0.130 | 0.142 | 26.894 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 249 | VAL | 0 | 0.091 | -0.137 | 26.435 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 249 | VAL | 0 | -0.079 | 0.139 | 27.234 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 250 | LEU | 0 | 0.184 | -0.092 | 22.493 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 250 | LEU | 0 | -0.157 | 0.122 | 19.107 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 251 | ARG | 0 | 0.077 | -0.124 | 21.923 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 251 | ARG | 1 | 0.768 | 1.045 | 21.649 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 252 | ASN | 0 | 0.161 | -0.120 | 22.819 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 252 | ASN | 0 | -0.104 | 0.124 | 27.471 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 253 | PHE | 0 | 0.103 | -0.060 | 24.665 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 253 | PHE | 0 | -0.076 | 0.065 | 21.056 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 254 | TYR | 0 | 0.069 | -0.186 | 20.706 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 254 | TYR | 0 | -0.047 | 0.150 | 17.225 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 255 | GLN | 0 | 0.159 | -0.050 | 21.813 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 255 | GLN | 0 | -0.167 | 0.109 | 23.614 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 256 | SER | 0 | 0.016 | -0.151 | 23.733 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 256 | SER | 0 | -0.045 | 0.090 | 26.931 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 257 | VAL | 0 | 0.106 | -0.060 | 23.949 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 257 | VAL | 0 | -0.090 | 0.102 | 22.376 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 258 | THR | 0 | 0.051 | -0.104 | 21.995 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 258 | THR | 0 | -0.084 | 0.063 | 20.463 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 259 | LYS | 0 | 0.150 | -0.127 | 23.014 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 259 | LYS | 1 | 0.768 | 1.096 | 25.855 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 260 | ALA | 0 | 0.106 | -0.101 | 26.302 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 260 | ALA | 0 | -0.084 | 0.108 | 26.942 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 261 | ALA | 0 | 0.118 | -0.118 | 23.602 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 261 | ALA | 0 | -0.100 | 0.120 | 23.142 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 262 | ILE | 0 | -0.006 | -0.136 | 25.090 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 262 | ILE | 0 | -0.101 | 0.093 | 23.053 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 263 | ALA | 0 | 0.104 | -0.110 | 25.851 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 263 | ALA | 0 | -0.052 | 0.130 | 30.138 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 264 | MET | 0 | 0.064 | -0.118 | 28.858 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 264 | MET | 0 | -0.081 | 0.131 | 28.267 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 265 | ASP | 0 | -0.028 | -0.145 | 26.411 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 265 | ASP | -1 | -0.845 | -0.793 | 25.493 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 266 | GLY | 0 | -0.089 | -0.114 | 27.730 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 267 | GLY | 0 | -0.053 | -0.027 | 30.654 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 268 | SER | 0 | 0.102 | 0.013 | 32.541 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 268 | SER | 0 | -0.090 | 0.091 | 32.834 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 269 | LEU | 0 | 0.027 | -0.115 | 32.587 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 269 | LEU | 0 | -0.059 | 0.109 | 33.472 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 270 | GLU | 0 | 0.055 | -0.107 | 34.362 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 270 | GLU | -1 | -0.923 | -0.818 | 35.392 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 271 | ILE | 0 | 0.088 | -0.085 | 31.017 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 271 | ILE | 0 | -0.077 | 0.081 | 29.947 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 272 | ASP | 0 | -0.014 | -0.141 | 30.314 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 272 | ASP | -1 | -0.969 | -0.842 | 33.916 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | A | 273 | VAL | 0 | 0.095 | -0.096 | 29.582 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | A | 273 | VAL | 0 | -0.107 | 0.118 | 27.477 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | A | 274 | ASP | 0 | 0.090 | -0.164 | 27.460 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | A | 274 | ASP | -1 | -0.986 | -0.834 | 26.828 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | A | 275 | PHE | 0 | 0.016 | -0.065 | 23.494 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | A | 275 | PHE | 0 | -0.077 | 0.042 | 21.391 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | A | 276 | ILE | 0 | 0.113 | -0.124 | 19.959 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | A | 276 | ILE | 0 | -0.086 | 0.137 | 18.286 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | A | 277 | GLU | 0 | 0.165 | -0.161 | 19.426 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | A | 277 | GLU | -1 | -0.929 | -0.683 | 19.753 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | A | 278 | PRO | 0 | -0.102 | -0.156 | 13.920 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | A | 279 | ASP | 0 | 0.127 | 0.010 | 15.375 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | A | 279 | ASP | -1 | -0.907 | -0.801 | 14.599 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | A | 280 | PHE | 0 | 0.110 | -0.098 | 14.662 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | A | 280 | PHE | 0 | -0.107 | 0.090 | 16.523 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 516 | A | 281 | GLU | 0 | 0.111 | -0.139 | 12.970 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 517 | A | 281 | GLU | -1 | -1.002 | -0.822 | 11.200 | 0.640 | 0.640 | 0.000 | 0.000 | 0.000 | 0.000 |
| 518 | A | 282 | GLN | 0 | 0.024 | -0.118 | 10.119 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 519 | A | 282 | GLN | 0 | 0.001 | 0.125 | 11.303 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 520 | A | 283 | LEU | 0 | 0.125 | -0.105 | 9.881 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 521 | A | 283 | LEU | 0 | -0.110 | 0.127 | 13.223 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 522 | A | 284 | THR | 0 | 0.016 | -0.110 | 11.346 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 523 | A | 284 | THR | 0 | -0.080 | 0.062 | 10.911 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 524 | A | 285 | ILE | 0 | 0.082 | -0.108 | 7.137 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 525 | A | 285 | ILE | 0 | -0.084 | 0.108 | 5.112 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 526 | A | 286 | ALA | 0 | 0.099 | -0.122 | 6.661 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 527 | A | 286 | ALA | 0 | -0.086 | 0.141 | 9.178 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 528 | A | 287 | THR | 0 | 0.110 | -0.083 | 8.232 | -0.355 | -0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 529 | A | 287 | THR | 0 | -0.074 | 0.074 | 11.370 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 530 | A | 288 | VAL | 0 | 0.020 | -0.127 | 8.488 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 531 | A | 288 | VAL | 0 | -0.139 | 0.112 | 6.582 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 532 | A | 289 | ASN | 0 | 0.119 | -0.113 | 4.795 | 0.145 | 0.193 | -0.002 | -0.007 | -0.039 | 0.000 |
| 533 | A | 289 | ASN | 0 | -0.094 | 0.109 | 2.750 | 5.121 | 1.800 | 0.929 | 3.809 | -1.417 | -0.007 |
| 534 | A | 290 | GLU | 0 | 0.076 | -0.148 | 5.378 | -1.148 | -1.199 | -0.002 | -0.003 | 0.056 | 0.000 |
| 535 | A | 290 | GLU | -1 | -0.839 | -0.741 | 9.209 | -1.463 | -1.463 | 0.000 | 0.000 | 0.000 | 0.000 |
| 536 | A | 291 | ARG | 0 | 0.052 | -0.131 | 8.123 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 537 | A | 291 | ARG | 1 | 0.865 | 1.105 | 9.378 | 0.438 | 0.438 | 0.000 | 0.000 | 0.000 | 0.000 |
| 538 | A | 292 | ARG | 0 | 0.053 | -0.102 | 5.063 | 0.414 | 0.434 | -0.002 | -0.004 | -0.014 | 0.000 |
| 539 | A | 292 | ARG | 1 | 0.885 | 1.065 | 3.073 | -0.647 | -0.535 | 0.001 | 0.217 | -0.331 | 0.000 |
| 540 | A | 293 | LEU | 0 | 0.111 | -0.142 | 6.138 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 541 | A | 293 | LEU | 0 | -0.114 | 0.135 | 5.508 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 542 | A | 294 | LYS | 0 | 0.072 | -0.063 | 7.096 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 543 | A | 294 | LYS | 1 | 0.755 | 0.986 | 10.255 | 1.254 | 1.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 544 | A | 295 | ALA | 0 | 0.152 | -0.065 | 9.641 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 545 | A | 295 | ALA | 0 | -0.112 | 0.091 | 9.304 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 546 | A | 296 | GLU | 0 | 0.047 | -0.077 | 8.237 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 547 | A | 296 | GLU | -1 | -1.043 | -0.888 | 7.099 | -2.781 | -2.781 | 0.000 | 0.000 | 0.000 | 0.000 |
| 548 | A | 297 | ILE | 0 | 0.064 | -0.090 | 9.500 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 549 | A | 297 | ILE | 0 | -0.116 | 0.081 | 11.303 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 550 | A | 298 | GLU | 0 | 0.071 | -0.127 | 12.188 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 551 | A | 298 | GLU | -1 | -1.038 | -0.880 | 13.801 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 552 | A | 299 | ASN | 0 | 0.017 | -0.096 | 13.509 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 553 | A | 299 | ASN | 0 | -0.150 | 0.055 | 14.611 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 554 | A | 300 | ARG | 0 | 0.078 | -0.127 | 13.864 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 555 | A | 300 | ARG | 1 | 0.846 | 1.081 | 9.520 | 1.396 | 1.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 556 | A | 301 | THR | 0 | 0.021 | -0.047 | 14.931 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 557 | A | 301 | THR | 0 | -0.075 | 0.069 | 17.257 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 558 | A | 302 | PRO | 0 | 0.008 | -0.136 | 17.233 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 559 | A | 303 | GLU | 0 | 0.077 | -0.035 | 19.644 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 560 | A | 303 | GLU | -1 | -0.908 | -0.781 | 16.923 | -0.689 | -0.689 | 0.000 | 0.000 | 0.000 | 0.000 |
| 561 | A | 304 | MET | 0 | 0.042 | -0.106 | 20.755 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 562 | A | 304 | MET | 0 | -0.134 | 0.080 | 25.278 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 563 | A | 305 | ALA | 0 | -0.064 | -0.134 | 24.183 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 564 | A | 305 | ALA | 0 | 0.120 | 0.061 | 23.652 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |