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: 37LLL
Calculation Name: 1ZKD-A-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1ZKD
Chain ID: A
UniProt ID: Q6N1P6
Base Structure: X-ray
Registration Date: 2025-07-09
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptAll |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Structure Preparation |
| Water | No |
| Procedure | Auto-FMO protocol ver. 2.20220422 |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 659 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -5454255.54434 |
|---|---|
| FMO2-HF: Nuclear repulsion | 5318947.743472 |
| FMO2-HF: Total energy | -135307.800868 |
| FMO2-MP2: Total energy | -135704.675134 |
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:2:ILE)
Summations of interaction energy for
fragment #1(A:2:ILE)
| 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. |
| -1.917 | -0.35500000000001 | -0.01 | -0.725 | -0.827 | 0.003 |
Interaction energy analysis for fragmet #1(A:2:ILE)
| 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 | 3 | ASP | -1 | -0.883 | -0.751 | 4.026 | -2.731 | -2.323 | 0.000 | -0.107 | -0.301 | 0.000 |
| 5 | A | 4 | GLN | 0 | 0.139 | -0.076 | 3.867 | 0.094 | 1.248 | -0.010 | -0.618 | -0.526 | 0.003 |
| 6 | A | 4 | GLN | 0 | -0.109 | 0.096 | 7.155 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 5 | THR | 0 | -0.017 | -0.113 | 6.565 | 0.467 | 0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 5 | THR | 0 | -0.068 | 0.026 | 9.659 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 6 | ALA | 0 | 0.136 | -0.055 | 7.456 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 6 | ALA | 0 | -0.038 | 0.120 | 9.103 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 7 | LEU | 0 | 0.107 | -0.112 | 8.659 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 7 | LEU | 0 | -0.078 | 0.136 | 12.462 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 8 | ALA | 0 | 0.107 | -0.105 | 8.880 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 8 | ALA | 0 | -0.079 | 0.108 | 7.874 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 9 | THR | 0 | 0.006 | -0.096 | 7.312 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 9 | THR | 0 | -0.064 | 0.039 | 5.511 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 10 | GLU | 0 | 0.090 | -0.077 | 7.911 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 10 | GLU | -1 | -0.897 | -0.768 | 12.306 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 11 | ILE | 0 | 0.077 | -0.102 | 11.655 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 11 | ILE | 0 | -0.070 | 0.106 | 12.322 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 12 | LYS | 0 | 0.121 | -0.090 | 9.672 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 12 | LYS | 1 | 0.725 | 0.978 | 5.960 | 2.374 | 2.374 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 13 | ARG | 0 | 0.060 | -0.095 | 11.015 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 13 | ARG | 1 | 0.739 | 0.963 | 10.986 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 14 | LEU | 0 | 0.037 | -0.116 | 12.213 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 14 | LEU | 0 | -0.084 | 0.092 | 15.335 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 15 | ILE | 0 | 0.090 | -0.081 | 14.702 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 15 | ILE | 0 | -0.090 | 0.095 | 13.957 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 16 | LYS | 0 | 0.047 | -0.093 | 14.206 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 16 | LYS | 1 | 0.869 | 1.041 | 10.382 | 0.795 | 0.795 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 17 | ALA | 0 | 0.068 | -0.086 | 15.444 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 17 | ALA | 0 | -0.114 | 0.083 | 16.618 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 18 | ALA | 0 | 0.011 | -0.126 | 17.839 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 18 | ALA | 0 | -0.083 | 0.103 | 20.017 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 19 | GLY | 0 | -0.022 | -0.100 | 19.049 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 20 | PRO | 0 | -0.006 | -0.020 | 19.219 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 21 | MET | 0 | 0.163 | 0.033 | 18.691 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 21 | MET | 0 | -0.152 | 0.100 | 16.379 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 22 | PRO | 0 | -0.017 | -0.100 | 19.972 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 23 | VAL | 0 | 0.060 | -0.030 | 21.707 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 23 | VAL | 0 | -0.073 | 0.129 | 21.788 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 24 | TRP | 0 | 0.134 | -0.063 | 22.449 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 24 | TRP | 0 | -0.123 | 0.053 | 25.909 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 25 | ARG | 0 | 0.160 | -0.080 | 22.265 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 25 | ARG | 1 | 0.730 | 0.982 | 20.881 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 26 | TYR | 0 | 0.082 | -0.084 | 18.493 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 26 | TYR | 0 | -0.088 | 0.047 | 14.778 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 27 | MET | 0 | 0.124 | -0.083 | 18.990 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 27 | MET | 0 | -0.113 | 0.123 | 22.508 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 28 | GLU | 0 | 0.114 | -0.097 | 21.457 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 28 | GLU | -1 | -0.929 | -0.789 | 22.666 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 29 | LEU | 0 | 0.051 | -0.100 | 18.331 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 29 | LEU | 0 | -0.092 | 0.082 | 17.006 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 30 | CYS | 0 | 0.120 | -0.135 | 17.091 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 30 | CYS | 0 | -0.179 | 0.091 | 16.693 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 31 | LEU | 0 | 0.084 | -0.099 | 18.074 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 31 | LEU | 0 | -0.088 | 0.131 | 21.337 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 32 | GLY | 0 | 0.002 | -0.117 | 21.175 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 33 | HIS | 0 | 0.111 | 0.008 | 17.942 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 33 | HIS | 0 | -0.065 | 0.104 | 16.244 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 34 | PRO | 0 | -0.056 | -0.139 | 19.441 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 35 | GLU | 0 | 0.048 | 0.000 | 17.613 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 35 | GLU | -1 | -0.987 | -0.841 | 15.979 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 36 | HIS | 0 | 0.036 | -0.083 | 14.180 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 36 | HIS | 0 | -0.152 | 0.034 | 13.175 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 37 | GLY | 0 | 0.094 | -0.077 | 15.477 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 38 | TYR | 0 | 0.158 | 0.023 | 18.229 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 38 | TYR | 0 | -0.179 | 0.063 | 18.805 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 39 | TYR | 0 | 0.012 | -0.122 | 19.660 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 39 | TYR | 0 | -0.104 | 0.064 | 24.116 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 40 | VAL | 0 | 0.032 | -0.136 | 20.943 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 40 | VAL | 0 | -0.082 | 0.116 | 19.938 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 41 | THR | 0 | -0.064 | -0.108 | 17.897 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 41 | THR | 0 | -0.067 | 0.081 | 16.633 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 42 | ARG | 0 | 0.025 | -0.103 | 19.047 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 42 | ARG | 1 | 0.801 | 0.912 | 17.439 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 51 | PHE | 0 | 0.112 | 0.031 | 30.554 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 51 | PHE | 0 | -0.141 | 0.056 | 30.334 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 52 | THR | 0 | 0.019 | -0.110 | 31.237 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 52 | THR | 0 | -0.013 | 0.072 | 30.337 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 53 | THR | 0 | 0.120 | -0.027 | 32.558 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 53 | THR | 0 | -0.051 | 0.063 | 31.989 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 54 | SER | 0 | -0.011 | -0.089 | 34.311 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 54 | SER | 0 | -0.014 | 0.073 | 38.592 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 55 | PRO | 0 | 0.014 | -0.120 | 37.016 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 56 | GLU | 0 | 0.037 | -0.007 | 35.708 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 56 | GLU | -1 | -0.837 | -0.748 | 34.121 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 57 | ILE | 0 | 0.075 | -0.081 | 37.230 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 57 | ILE | 0 | -0.144 | 0.084 | 35.370 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 58 | SER | 0 | 0.056 | -0.114 | 38.442 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 58 | SER | 0 | -0.035 | 0.070 | 42.487 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 59 | GLN | 0 | 0.163 | -0.027 | 42.111 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 59 | GLN | 0 | -0.145 | 0.054 | 44.614 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 60 | MET | 0 | 0.042 | -0.117 | 44.410 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 60 | MET | 0 | -0.083 | 0.102 | 46.052 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 61 | PHE | 0 | 0.089 | -0.075 | 42.861 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 61 | PHE | 0 | -0.067 | 0.119 | 40.352 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 62 | GLY | 0 | 0.041 | -0.096 | 43.870 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 63 | GLU | 0 | 0.093 | 0.015 | 44.672 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 63 | GLU | -1 | -0.835 | -0.748 | 47.796 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 64 | LEU | 0 | 0.039 | -0.106 | 47.891 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 64 | LEU | 0 | -0.066 | 0.120 | 47.754 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 65 | LEU | 0 | 0.066 | -0.114 | 45.704 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 65 | LEU | 0 | -0.005 | 0.143 | 42.778 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 66 | GLY | 0 | 0.047 | -0.081 | 47.206 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 67 | LEU | 0 | 0.039 | 0.000 | 49.420 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 67 | LEU | 0 | -0.086 | 0.086 | 52.207 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 68 | TRP | 0 | 0.109 | -0.100 | 50.183 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 68 | TRP | 0 | -0.077 | 0.101 | 48.079 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 69 | SER | 0 | 0.036 | -0.079 | 50.165 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 69 | SER | 0 | -0.046 | 0.058 | 48.619 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 70 | ALA | 0 | 0.138 | -0.067 | 51.096 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 70 | ALA | 0 | -0.099 | 0.079 | 54.603 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 71 | SER | 0 | -0.058 | -0.100 | 54.396 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 71 | SER | 0 | -0.068 | 0.035 | 53.594 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 72 | VAL | 0 | 0.074 | -0.120 | 52.685 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 72 | VAL | 0 | -0.041 | 0.122 | 50.833 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 73 | TRP | 0 | 0.098 | -0.068 | 54.170 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 73 | TRP | 0 | -0.096 | 0.062 | 54.935 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 74 | LYS | 0 | 0.074 | -0.074 | 55.975 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 74 | LYS | 1 | 0.718 | 0.957 | 59.146 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 75 | ALA | 0 | 0.092 | -0.095 | 57.193 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 75 | ALA | 0 | -0.065 | 0.116 | 56.221 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 76 | ALA | 0 | 0.078 | -0.100 | 56.297 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 76 | ALA | 0 | -0.073 | 0.097 | 55.396 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 77 | ASP | 0 | -0.012 | -0.106 | 57.508 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 77 | ASP | -1 | -1.003 | -0.870 | 61.142 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 78 | GLU | 0 | 0.035 | -0.107 | 59.594 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 78 | GLU | -1 | -0.908 | -0.801 | 60.501 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 79 | PRO | 0 | 0.009 | -0.106 | 56.656 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 80 | GLN | 0 | 0.113 | 0.015 | 58.246 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 80 | GLN | 0 | -0.080 | 0.078 | 60.975 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 81 | THR | 0 | 0.037 | -0.067 | 56.119 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 81 | THR | 0 | -0.075 | 0.025 | 54.151 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 82 | LEU | 0 | 0.058 | -0.074 | 53.330 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 82 | LEU | 0 | -0.124 | 0.096 | 51.770 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 83 | ARG | 0 | 0.049 | -0.118 | 49.264 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 83 | ARG | 1 | 0.745 | 1.002 | 48.206 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 84 | LEU | 0 | 0.206 | -0.056 | 47.711 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 84 | LEU | 0 | -0.152 | 0.083 | 46.404 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 85 | ILE | 0 | 0.098 | -0.111 | 44.038 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 85 | ILE | 0 | -0.107 | 0.086 | 42.074 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 86 | GLU | 0 | 0.089 | -0.078 | 40.981 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 86 | GLU | -1 | -0.912 | -0.848 | 39.029 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 87 | ILE | 0 | 0.018 | -0.119 | 37.577 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 87 | ILE | 0 | -0.077 | 0.101 | 35.639 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 88 | GLY | 0 | 0.026 | -0.073 | 33.760 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 89 | PRO | 0 | -0.036 | -0.010 | 34.450 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 90 | GLY | 0 | 0.040 | 0.026 | 32.574 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 91 | ARG | 0 | 0.053 | 0.000 | 33.609 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 91 | ARG | 1 | 0.792 | 1.005 | 32.555 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 92 | GLY | 0 | 0.025 | -0.101 | 35.112 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 93 | THR | 0 | -0.003 | -0.006 | 38.216 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 93 | THR | 0 | -0.048 | 0.040 | 37.459 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 94 | MET | 0 | 0.149 | -0.075 | 39.536 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 94 | MET | 0 | -0.106 | 0.108 | 39.412 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 95 | MET | 0 | 0.161 | -0.082 | 41.303 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 95 | MET | 0 | -0.098 | 0.126 | 41.992 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 96 | ALA | 0 | 0.059 | -0.108 | 42.686 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 96 | ALA | 0 | -0.067 | 0.103 | 42.947 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 97 | ASP | 0 | 0.066 | -0.118 | 44.163 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 97 | ASP | -1 | -0.909 | -0.792 | 43.806 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 98 | ALA | 0 | 0.113 | -0.102 | 45.523 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 98 | ALA | 0 | -0.055 | 0.125 | 45.869 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 99 | LEU | 0 | 0.060 | -0.130 | 47.177 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 99 | LEU | 0 | -0.103 | 0.102 | 46.139 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 100 | ARG | 0 | 0.089 | -0.091 | 48.528 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 100 | ARG | 1 | 0.614 | 0.932 | 46.729 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 101 | ALA | 0 | 0.049 | -0.116 | 50.092 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 101 | ALA | 0 | -0.068 | 0.108 | 50.700 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 102 | LEU | 0 | 0.069 | -0.106 | 51.459 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 102 | LEU | 0 | -0.080 | 0.106 | 49.848 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 103 | ARG | 0 | 0.089 | -0.079 | 53.081 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 103 | ARG | 1 | 0.833 | 1.049 | 50.342 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 104 | VAL | 0 | 0.029 | -0.123 | 54.978 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 104 | VAL | 0 | -0.088 | 0.097 | 55.273 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 105 | LEU | 0 | -0.025 | -0.129 | 57.081 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 105 | LEU | 0 | -0.049 | 0.115 | 56.617 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 106 | PRO | 0 | 0.058 | -0.111 | 58.431 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 107 | ILE | 0 | 0.039 | -0.003 | 59.324 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 107 | ILE | 0 | -0.035 | 0.109 | 61.763 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 108 | LEU | 0 | 0.220 | -0.028 | 57.345 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 108 | LEU | 0 | -0.115 | 0.106 | 54.517 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 109 | TYR | 0 | 0.114 | -0.095 | 54.714 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 109 | TYR | 0 | -0.151 | 0.085 | 51.775 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 110 | GLN | 0 | 0.050 | -0.106 | 54.878 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 110 | GLN | 0 | -0.092 | 0.065 | 57.797 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 111 | SER | 0 | -0.017 | -0.087 | 56.904 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 111 | SER | 0 | -0.038 | 0.076 | 57.164 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 112 | LEU | 0 | 0.037 | -0.096 | 52.300 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 112 | LEU | 0 | -0.075 | 0.090 | 50.893 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 113 | SER | 0 | 0.044 | -0.087 | 50.701 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 113 | SER | 0 | -0.073 | 0.052 | 49.552 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 114 | VAL | 0 | 0.064 | -0.089 | 46.847 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 114 | VAL | 0 | -0.070 | 0.086 | 44.686 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 115 | HIS | 0 | 0.022 | -0.102 | 44.146 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 115 | HIS | 0 | -0.052 | 0.103 | 44.090 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 116 | LEU | 0 | 0.126 | -0.074 | 40.406 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 116 | LEU | 0 | -0.098 | 0.093 | 39.416 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 117 | VAL | 0 | 0.103 | -0.097 | 37.934 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 117 | VAL | 0 | -0.104 | 0.096 | 36.195 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 118 | GLU | 0 | 0.124 | -0.108 | 34.109 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 118 | GLU | -1 | -0.901 | -0.796 | 31.844 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 119 | ILE | 0 | 0.125 | -0.087 | 31.111 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 119 | ILE | 0 | -0.048 | 0.133 | 28.594 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 120 | ASN | 0 | 0.098 | -0.068 | 29.186 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 120 | ASN | 0 | -0.082 | 0.086 | 26.667 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 121 | PRO | 0 | 0.035 | -0.092 | 28.606 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 122 | VAL | 0 | 0.150 | 0.018 | 29.886 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 122 | VAL | 0 | -0.078 | 0.109 | 27.848 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 123 | LEU | 0 | 0.064 | -0.115 | 30.580 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 123 | LEU | 0 | -0.102 | 0.109 | 29.628 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 124 | ARG | 0 | 0.149 | -0.063 | 31.942 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 124 | ARG | 1 | 0.668 | 0.929 | 34.280 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 125 | GLN | 0 | 0.075 | -0.106 | 34.310 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 125 | GLN | 0 | -0.075 | 0.097 | 33.072 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 126 | LYS | 0 | 0.070 | -0.083 | 34.399 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 126 | LYS | 1 | 0.796 | 1.033 | 33.624 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 127 | GLN | 0 | 0.078 | -0.112 | 35.692 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 127 | GLN | 0 | -0.066 | 0.078 | 34.613 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 128 | GLN | 0 | 0.116 | -0.091 | 37.997 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 128 | GLN | 0 | -0.116 | 0.081 | 38.510 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 129 | THR | 0 | -0.020 | -0.109 | 38.975 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 129 | THR | 0 | -0.101 | 0.038 | 37.837 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 130 | LEU | 0 | 0.029 | -0.098 | 40.000 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 130 | LEU | 0 | -0.084 | 0.093 | 39.392 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 131 | LEU | 0 | -0.003 | -0.106 | 41.426 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 131 | LEU | 0 | -0.055 | 0.105 | 41.812 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 132 | ALA | 0 | 0.140 | -0.100 | 43.804 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 132 | ALA | 0 | -0.076 | 0.112 | 43.827 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 133 | GLY | 0 | -0.068 | -0.126 | 45.417 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 134 | ILE | 0 | -0.010 | -0.009 | 47.950 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 134 | ILE | 0 | -0.075 | 0.097 | 47.014 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 135 | ARG | 0 | 0.137 | -0.075 | 48.739 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 135 | ARG | 1 | 0.845 | 1.045 | 52.699 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 136 | ASN | 0 | 0.009 | -0.080 | 50.265 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 136 | ASN | 0 | -0.061 | 0.081 | 51.698 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 137 | ILE | 0 | 0.135 | -0.075 | 46.306 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 137 | ILE | 0 | -0.053 | 0.107 | 43.475 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 138 | HIS | 0 | 0.015 | -0.112 | 44.610 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 138 | HIS | 0 | -0.107 | 0.055 | 45.181 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 139 | TRP | 0 | 0.050 | -0.067 | 40.394 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 139 | TRP | 0 | -0.063 | 0.076 | 38.984 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 140 | HIS | 0 | 0.066 | -0.083 | 39.316 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 140 | HIS | 0 | -0.043 | 0.109 | 40.166 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 141 | ASP | 0 | 0.179 | -0.056 | 35.667 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 141 | ASP | -1 | -0.914 | -0.788 | 34.903 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 142 | SER | 0 | -0.004 | -0.113 | 35.186 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 142 | SER | 0 | -0.069 | 0.034 | 36.861 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 143 | PHE | 0 | 0.137 | -0.074 | 37.543 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 143 | PHE | 0 | -0.069 | 0.095 | 39.029 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 144 | GLU | 0 | 0.036 | -0.115 | 40.165 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 144 | GLU | -1 | -0.891 | -0.809 | 39.281 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 145 | ASP | 0 | 0.078 | -0.095 | 41.058 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 145 | ASP | -1 | -0.909 | -0.804 | 39.351 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 146 | VAL | 0 | 0.043 | -0.112 | 42.609 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 146 | VAL | 0 | -0.081 | 0.126 | 42.187 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 147 | PRO | 0 | 0.019 | -0.095 | 44.698 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 148 | GLU | 0 | 0.097 | -0.016 | 48.485 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 148 | GLU | -1 | -0.929 | -0.797 | 49.960 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 149 | GLY | 0 | -0.086 | -0.126 | 50.839 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 150 | PRO | 0 | 0.077 | 0.034 | 51.443 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 151 | ALA | 0 | 0.063 | 0.011 | 49.125 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 151 | ALA | 0 | -0.045 | 0.099 | 48.187 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 152 | VAL | 0 | 0.071 | -0.096 | 48.707 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 152 | VAL | 0 | -0.125 | 0.093 | 48.612 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 153 | ILE | 0 | 0.119 | -0.089 | 44.719 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 153 | ILE | 0 | -0.109 | 0.088 | 42.593 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 154 | LEU | 0 | 0.075 | -0.097 | 42.480 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 154 | LEU | 0 | -0.098 | 0.089 | 42.099 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 155 | ALA | 0 | 0.156 | -0.093 | 38.516 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 155 | ALA | 0 | -0.091 | 0.110 | 38.035 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 156 | ASN | 0 | 0.095 | -0.073 | 37.323 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 156 | ASN | 0 | -0.192 | 0.000 | 35.917 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 157 | GLU | 0 | 0.069 | -0.056 | 33.463 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 157 | GLU | -1 | -0.872 | -0.823 | 32.397 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 158 | TYR | 0 | 0.103 | -0.083 | 32.290 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 158 | TYR | 0 | -0.106 | 0.055 | 33.303 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 159 | PHE | 0 | 0.072 | -0.086 | 32.315 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 159 | PHE | 0 | -0.078 | 0.058 | 34.884 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 160 | ASP | 0 | 0.057 | -0.104 | 31.077 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 160 | ASP | -1 | -0.832 | -0.774 | 29.930 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 161 | VAL | 0 | 0.075 | -0.116 | 27.390 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 161 | VAL | 0 | -0.055 | 0.134 | 27.043 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 162 | LEU | 0 | 0.055 | -0.120 | 27.126 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 162 | LEU | 0 | -0.072 | 0.116 | 30.220 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 163 | PRO | 0 | -0.044 | -0.134 | 25.502 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 164 | ILE | 0 | 0.079 | -0.003 | 26.577 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 164 | ILE | 0 | -0.059 | 0.130 | 25.574 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 165 | HIS | 0 | 0.074 | -0.116 | 26.554 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 165 | HIS | 1 | 0.766 | 0.990 | 29.369 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 166 | GLN | 0 | 0.058 | -0.089 | 27.791 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 166 | GLN | 0 | -0.087 | 0.075 | 25.480 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 167 | ALA | 0 | 0.078 | -0.082 | 28.591 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 167 | ALA | 0 | -0.075 | 0.099 | 31.559 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 168 | ILE | 0 | 0.092 | -0.099 | 29.873 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 168 | ILE | 0 | -0.100 | 0.094 | 26.793 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 169 | LYS | 0 | 0.105 | -0.102 | 31.152 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 169 | LYS | 1 | 0.810 | 1.073 | 35.505 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 170 | ARG | 0 | 0.055 | -0.081 | 33.628 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 170 | ARG | 1 | 0.863 | 1.040 | 29.550 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 171 | GLU | 0 | 0.067 | -0.102 | 34.791 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 171 | GLU | -1 | -0.900 | -0.828 | 36.067 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 172 | THR | 0 | -0.036 | -0.082 | 36.260 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 172 | THR | 0 | -0.033 | 0.066 | 34.651 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 173 | GLY | 0 | 0.056 | -0.072 | 37.181 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 174 | TRP | 0 | 0.074 | -0.012 | 34.135 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 174 | TRP | 0 | -0.080 | 0.096 | 33.616 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 175 | HIS | 0 | 0.054 | -0.097 | 30.419 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 175 | HIS | 1 | 0.705 | 0.972 | 29.519 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 176 | GLU | 0 | 0.141 | -0.060 | 28.585 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 176 | GLU | -1 | -0.854 | -0.789 | 26.635 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 177 | ARG | 0 | 0.072 | -0.112 | 25.544 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 177 | ARG | 1 | 0.710 | 0.960 | 23.690 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 178 | VAL | 0 | -0.027 | -0.119 | 22.340 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 178 | VAL | 0 | -0.054 | 0.108 | 21.512 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 179 | ILE | 0 | 0.103 | -0.101 | 17.940 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 179 | ILE | 0 | -0.095 | 0.109 | 15.857 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 180 | GLU | 0 | 0.084 | -0.100 | 16.720 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 180 | GLU | -1 | -0.954 | -0.848 | 17.462 | -0.440 | -0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 181 | ILE | 0 | 0.123 | -0.100 | 12.830 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 181 | ILE | 0 | -0.153 | 0.072 | 10.772 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 182 | GLY | 0 | -0.004 | -0.101 | 12.440 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 183 | ALA | 0 | 0.131 | 0.013 | 12.010 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 183 | ALA | 0 | -0.090 | 0.095 | 13.918 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 184 | SER | 0 | -0.080 | -0.148 | 9.408 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 184 | SER | 0 | -0.057 | 0.050 | 8.725 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 185 | GLY | 0 | -0.061 | -0.118 | 7.237 | -0.720 | -0.720 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 186 | GLU | 0 | 0.048 | -0.023 | 8.177 | -0.386 | -0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 186 | GLU | -1 | -0.823 | -0.753 | 9.326 | -1.441 | -1.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 187 | LEU | 0 | 0.046 | -0.110 | 9.570 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 187 | LEU | 0 | -0.039 | 0.113 | 10.500 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 188 | VAL | 0 | 0.024 | -0.104 | 12.605 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 188 | VAL | 0 | -0.045 | 0.105 | 13.999 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 189 | PHE | 0 | 0.096 | -0.100 | 15.919 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 189 | PHE | 0 | -0.081 | 0.087 | 20.066 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 190 | GLY | 0 | 0.025 | -0.075 | 19.630 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 191 | VAL | 0 | 0.009 | -0.029 | 21.746 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 191 | VAL | 0 | -0.087 | 0.083 | 25.194 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 192 | ALA | 0 | 0.182 | -0.065 | 25.285 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 192 | ALA | 0 | -0.089 | 0.111 | 26.708 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 193 | ALA | 0 | 0.100 | -0.085 | 26.735 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 193 | ALA | 0 | -0.068 | 0.119 | 27.378 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 194 | ASP | 0 | 0.034 | -0.138 | 28.594 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 194 | ASP | -1 | -0.962 | -0.828 | 31.122 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 195 | PRO | 0 | -0.082 | -0.138 | 31.466 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 196 | ILE | 0 | 0.119 | -0.012 | 34.034 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 196 | ILE | 0 | -0.110 | 0.117 | 30.645 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 197 | PRO | 0 | -0.020 | -0.125 | 34.615 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 198 | GLY | 0 | 0.052 | 0.017 | 38.116 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 199 | PHE | 0 | 0.092 | 0.018 | 37.081 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 199 | PHE | 0 | -0.078 | 0.106 | 34.412 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 200 | GLU | 0 | 0.093 | -0.112 | 38.402 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 200 | GLU | -1 | -0.896 | -0.815 | 39.704 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 201 | ALA | 0 | 0.049 | -0.109 | 41.088 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 201 | ALA | 0 | -0.060 | 0.106 | 43.175 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 202 | LEU | 0 | 0.030 | -0.106 | 40.940 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 202 | LEU | 0 | -0.076 | 0.100 | 37.595 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 203 | LEU | 0 | 0.025 | -0.125 | 40.361 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 203 | LEU | 0 | -0.039 | 0.129 | 37.213 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 204 | PRO | 0 | 0.005 | -0.082 | 40.617 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 205 | PRO | 0 | 0.014 | -0.025 | 43.385 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 206 | LEU | 0 | 0.137 | 0.018 | 44.994 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 206 | LEU | 0 | -0.077 | 0.113 | 42.892 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 207 | ALA | 0 | 0.123 | -0.096 | 40.412 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 207 | ALA | 0 | -0.041 | 0.135 | 39.367 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 208 | ARG | 0 | 0.067 | -0.065 | 40.188 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 208 | ARG | 1 | 0.811 | 1.035 | 42.623 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 209 | LEU | 0 | -0.002 | -0.125 | 41.786 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 209 | LEU | 0 | -0.064 | 0.108 | 44.192 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 210 | SER | 0 | -0.019 | -0.112 | 38.576 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 210 | SER | 0 | -0.033 | 0.052 | 37.786 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 211 | PRO | 0 | -0.026 | -0.092 | 37.249 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 212 | PRO | 0 | 0.009 | -0.013 | 35.177 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 213 | GLY | 0 | -0.043 | -0.023 | 31.309 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 214 | ALA | 0 | 0.060 | 0.012 | 31.388 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 214 | ALA | 0 | -0.020 | 0.114 | 35.316 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 215 | VAL | 0 | 0.028 | -0.131 | 30.569 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 215 | VAL | 0 | -0.054 | 0.124 | 28.786 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 216 | PHE | 0 | 0.130 | -0.071 | 31.879 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 216 | PHE | 0 | -0.083 | 0.085 | 34.321 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 217 | GLU | 0 | 0.051 | -0.131 | 31.200 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 217 | GLU | -1 | -0.782 | -0.710 | 28.982 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 218 | TRP | 0 | 0.050 | -0.059 | 31.529 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 218 | TRP | 0 | -0.083 | 0.072 | 31.959 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 219 | ARG | 0 | 0.055 | -0.129 | 31.476 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 219 | ARG | 1 | 0.755 | 0.994 | 29.441 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 220 | PRO | 0 | -0.009 | -0.107 | 31.940 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 221 | ASP | 0 | 0.073 | 0.011 | 35.070 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 221 | ASP | -1 | -0.927 | -0.835 | 39.449 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 222 | THR | 0 | -0.009 | -0.080 | 36.898 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 222 | THR | 0 | -0.037 | 0.048 | 35.712 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 223 | GLU | 0 | 0.108 | -0.087 | 36.601 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 223 | GLU | -1 | -0.936 | -0.837 | 34.631 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 224 | ILE | 0 | 0.123 | -0.086 | 37.839 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 224 | ILE | 0 | -0.075 | 0.118 | 39.089 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 225 | LEU | 0 | 0.081 | -0.111 | 40.572 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 225 | LEU | 0 | -0.081 | 0.105 | 40.909 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 226 | LYS | 0 | 0.058 | -0.084 | 41.237 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 226 | LYS | 1 | 0.774 | 1.004 | 37.227 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 227 | ILE | 0 | 0.106 | -0.066 | 41.848 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 227 | ILE | 0 | -0.101 | 0.084 | 39.362 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 228 | ALA | 0 | 0.130 | -0.107 | 43.409 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 228 | ALA | 0 | -0.083 | 0.100 | 45.335 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 229 | SER | 0 | 0.037 | -0.086 | 45.749 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 229 | SER | 0 | -0.077 | 0.041 | 45.840 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 230 | ARG | 0 | 0.114 | -0.045 | 46.266 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 230 | ARG | 1 | 0.656 | 0.949 | 44.563 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 231 | VAL | 0 | 0.049 | -0.125 | 47.711 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 231 | VAL | 0 | -0.109 | 0.100 | 47.427 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 232 | ARG | 0 | 0.126 | -0.090 | 49.829 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 232 | ARG | 1 | 0.649 | 0.946 | 49.041 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 233 | ASP | 0 | 0.039 | -0.104 | 51.101 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 233 | ASP | -1 | -0.932 | -0.793 | 50.269 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 234 | GLN | 0 | -0.003 | -0.114 | 51.856 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 234 | GLN | 0 | -0.037 | 0.112 | 49.127 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 235 | GLY | 0 | 0.058 | -0.063 | 53.063 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 236 | GLY | 0 | 0.003 | -0.008 | 52.166 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 237 | ALA | 0 | 0.117 | 0.002 | 49.837 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 237 | ALA | 0 | -0.081 | 0.085 | 50.034 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 238 | ALA | 0 | 0.059 | -0.111 | 45.360 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 238 | ALA | 0 | -0.068 | 0.098 | 44.309 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 239 | LEU | 0 | 0.120 | -0.104 | 44.568 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 239 | LEU | 0 | -0.161 | 0.087 | 44.066 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 240 | ILE | 0 | 0.062 | -0.103 | 40.681 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 240 | ILE | 0 | -0.100 | 0.098 | 38.919 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 241 | ILE | 0 | 0.089 | -0.098 | 39.717 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 241 | ILE | 0 | -0.101 | 0.086 | 38.973 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 242 | ASP | 0 | 0.108 | -0.083 | 36.020 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 242 | ASP | -1 | -0.837 | -0.795 | 34.131 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 243 | TYR | 0 | 0.119 | -0.085 | 33.363 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 243 | TYR | 0 | -0.034 | 0.119 | 32.594 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 244 | GLY | 0 | 0.014 | -0.096 | 34.206 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 245 | HIS | 0 | 0.019 | 0.013 | 36.124 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 245 | HIS | 0 | -0.060 | 0.098 | 34.544 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 246 | LEU | 0 | 0.111 | -0.095 | 38.830 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 246 | LEU | 0 | -0.081 | 0.079 | 42.382 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 247 | ARG | 0 | 0.077 | -0.098 | 41.342 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 247 | ARG | 1 | 0.874 | 1.051 | 42.862 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 248 | SER | 0 | 0.019 | -0.064 | 39.369 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 248 | SER | 0 | -0.079 | -0.014 | 39.871 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 249 | ASP | 0 | 0.037 | -0.090 | 38.323 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 249 | ASP | -1 | -0.990 | -0.845 | 38.298 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 250 | VAL | 0 | -0.013 | -0.133 | 35.526 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 250 | VAL | 0 | -0.103 | 0.082 | 35.489 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 251 | GLY | 0 | -0.001 | -0.121 | 32.780 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 252 | ASP | 0 | 0.107 | 0.001 | 28.213 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 252 | ASP | -1 | -0.897 | -0.781 | 25.918 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 253 | THR | 0 | -0.068 | -0.098 | 28.512 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 253 | THR | 0 | -0.072 | 0.018 | 29.963 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 254 | PHE | 0 | 0.184 | -0.048 | 24.852 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 254 | PHE | 0 | -0.110 | 0.069 | 20.568 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 255 | GLN | 0 | -0.006 | -0.136 | 22.754 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 255 | GLN | 0 | -0.052 | 0.089 | 24.081 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 256 | ALA | 0 | 0.150 | -0.069 | 20.133 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 256 | ALA | 0 | -0.093 | 0.103 | 19.471 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 257 | ILE | 0 | -0.010 | -0.150 | 21.593 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 257 | ILE | 0 | -0.048 | 0.121 | 24.593 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 258 | ALA | 0 | 0.126 | -0.085 | 22.300 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 258 | ALA | 0 | -0.114 | 0.093 | 21.409 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 259 | SER | 0 | 0.023 | -0.090 | 23.162 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 259 | SER | 0 | -0.073 | 0.042 | 24.944 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 260 | HIS | 0 | 0.004 | -0.100 | 25.489 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 260 | HIS | 0 | -0.053 | 0.105 | 26.365 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 261 | SER | 0 | 0.024 | -0.088 | 25.260 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 261 | SER | 0 | -0.044 | 0.055 | 23.438 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 262 | TYR | 0 | 0.089 | -0.064 | 24.520 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 262 | TYR | 0 | -0.039 | 0.106 | 24.940 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 263 | ALA | 0 | 0.067 | -0.103 | 20.081 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 263 | ALA | 0 | -0.069 | 0.098 | 19.100 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 264 | ASP | 0 | 0.118 | -0.087 | 18.308 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 264 | ASP | -1 | -0.919 | -0.803 | 16.512 | -0.631 | -0.631 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 265 | PRO | 0 | -0.012 | -0.100 | 17.725 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 266 | LEU | 0 | 0.061 | -0.004 | 15.520 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 266 | LEU | 0 | -0.054 | 0.129 | 14.647 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 267 | GLN | 0 | 0.052 | -0.112 | 12.876 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 267 | GLN | 0 | -0.106 | 0.083 | 12.593 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 268 | HIS | 0 | -0.005 | -0.082 | 11.235 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 268 | HIS | 0 | -0.096 | 0.070 | 10.369 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 269 | PRO | 0 | 0.107 | -0.071 | 10.728 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 270 | GLY | 0 | 0.087 | 0.039 | 12.749 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 271 | ARG | 0 | 0.031 | 0.017 | 14.627 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 271 | ARG | 1 | 0.834 | 1.023 | 11.724 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 272 | ALA | 0 | 0.085 | -0.098 | 15.716 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 272 | ALA | 0 | -0.021 | 0.112 | 17.555 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 273 | ASP | 0 | 0.129 | -0.073 | 18.761 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 273 | ASP | -1 | -0.885 | -0.782 | 23.409 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 274 | LEU | 0 | 0.015 | -0.127 | 21.794 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 274 | LEU | 0 | -0.063 | 0.106 | 19.004 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 275 | THR | 0 | 0.084 | -0.050 | 22.954 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 275 | THR | 0 | -0.095 | 0.007 | 25.764 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 276 | ALA | 0 | 0.096 | -0.100 | 25.897 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 276 | ALA | 0 | -0.041 | 0.111 | 27.139 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 277 | HIS | 0 | 0.106 | -0.058 | 28.607 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 277 | HIS | 0 | -0.064 | 0.083 | 31.272 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 278 | VAL | 0 | 0.050 | -0.113 | 32.408 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 278 | VAL | 0 | -0.090 | 0.149 | 33.829 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 279 | ASP | 0 | 0.141 | -0.093 | 35.114 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 279 | ASP | -1 | -0.825 | -0.737 | 36.672 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 280 | PHE | 0 | 0.078 | -0.102 | 37.756 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | A | 280 | PHE | 0 | -0.116 | 0.085 | 37.760 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | A | 281 | ASP | 0 | 0.101 | -0.048 | 40.950 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | A | 281 | ASP | -1 | -0.907 | -0.801 | 42.195 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | A | 282 | ALA | 0 | 0.114 | -0.123 | 39.812 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | A | 282 | ALA | 0 | -0.103 | 0.106 | 39.146 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | A | 283 | LEU | 0 | 0.039 | -0.118 | 40.575 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | A | 283 | LEU | 0 | -0.099 | 0.095 | 37.637 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | A | 284 | GLY | 0 | 0.042 | -0.092 | 41.586 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | A | 285 | ARG | 0 | 0.089 | 0.013 | 44.780 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | A | 285 | ARG | 1 | 0.756 | 0.989 | 41.730 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | A | 286 | ALA | 0 | 0.113 | -0.072 | 42.802 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | A | 286 | ALA | 0 | -0.066 | 0.097 | 42.103 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | A | 287 | ALA | 0 | 0.088 | -0.085 | 44.233 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | A | 287 | ALA | 0 | -0.085 | 0.080 | 45.861 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | A | 288 | GLU | 0 | 0.111 | -0.093 | 46.731 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 516 | A | 288 | GLU | -1 | -0.957 | -0.838 | 49.150 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 517 | A | 289 | SER | 0 | -0.026 | -0.100 | 47.565 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 518 | A | 289 | SER | 0 | -0.071 | 0.050 | 46.445 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 519 | A | 290 | ILE | 0 | -0.044 | -0.115 | 48.440 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 520 | A | 290 | ILE | 0 | -0.131 | 0.086 | 45.862 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 521 | A | 291 | GLY | 0 | 0.045 | -0.106 | 49.632 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 522 | A | 292 | ALA | 0 | 0.092 | 0.004 | 49.576 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 523 | A | 292 | ALA | 0 | -0.075 | 0.098 | 48.757 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 524 | A | 293 | ARG | 0 | 0.115 | -0.070 | 50.282 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 525 | A | 293 | ARG | 1 | 0.672 | 0.976 | 53.132 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 526 | A | 294 | ALA | 0 | 0.093 | -0.099 | 48.722 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 527 | A | 294 | ALA | 0 | -0.063 | 0.102 | 48.027 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 528 | A | 295 | HIS | 0 | 0.027 | -0.122 | 48.814 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 529 | A | 295 | HIS | 0 | -0.086 | 0.108 | 50.124 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 530 | A | 296 | GLY | 0 | 0.024 | -0.061 | 48.104 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 531 | A | 297 | PRO | 0 | -0.013 | -0.029 | 44.100 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 532 | A | 298 | VAL | 0 | 0.029 | -0.003 | 45.409 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 533 | A | 298 | VAL | 0 | -0.057 | 0.099 | 46.303 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 534 | A | 299 | THR | 0 | 0.062 | -0.063 | 43.200 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 535 | A | 299 | THR | 0 | -0.023 | 0.065 | 43.273 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 536 | A | 300 | GLN | 0 | 0.093 | -0.084 | 41.996 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 537 | A | 300 | GLN | 0 | -0.069 | 0.104 | 39.566 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 538 | A | 301 | GLY | 0 | 0.021 | -0.120 | 43.363 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 539 | A | 302 | ALA | 0 | 0.092 | -0.005 | 45.477 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 540 | A | 302 | ALA | 0 | -0.085 | 0.111 | 47.769 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 541 | A | 303 | PHE | 0 | 0.098 | -0.070 | 46.978 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 542 | A | 303 | PHE | 0 | -0.079 | 0.088 | 45.890 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 543 | A | 304 | LEU | 0 | 0.053 | -0.109 | 46.789 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 544 | A | 304 | LEU | 0 | -0.084 | 0.086 | 43.516 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 545 | A | 305 | LYS | 0 | 0.092 | -0.086 | 48.019 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 546 | A | 305 | LYS | 1 | 0.804 | 1.055 | 47.343 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 547 | A | 306 | ARG | 0 | 0.022 | -0.115 | 50.797 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 548 | A | 306 | ARG | 1 | 0.710 | 0.949 | 51.833 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 549 | A | 307 | LEU | 0 | 0.017 | -0.096 | 51.261 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 550 | A | 307 | LEU | 0 | -0.076 | 0.106 | 48.961 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 551 | A | 308 | GLY | 0 | 0.009 | -0.107 | 52.478 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 552 | A | 309 | ILE | 0 | 0.070 | -0.020 | 48.986 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 553 | A | 309 | ILE | 0 | -0.054 | 0.113 | 45.923 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 554 | A | 310 | GLU | 0 | 0.111 | -0.124 | 50.436 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 555 | A | 310 | GLU | -1 | -0.970 | -0.829 | 50.405 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 556 | A | 311 | THR | 0 | 0.010 | -0.096 | 51.769 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 557 | A | 311 | THR | 0 | 0.002 | 0.086 | 55.588 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 558 | A | 312 | ARG | 0 | 0.088 | -0.067 | 52.017 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 559 | A | 312 | ARG | 1 | 0.779 | 1.013 | 50.685 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 560 | A | 313 | ALA | 0 | 0.139 | -0.086 | 49.894 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 561 | A | 313 | ALA | 0 | -0.039 | 0.110 | 49.149 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 562 | A | 314 | LEU | 0 | 0.065 | -0.117 | 50.764 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 563 | A | 314 | LEU | 0 | -0.089 | 0.106 | 52.557 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 564 | A | 315 | SER | 0 | 0.031 | -0.113 | 53.947 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 565 | A | 315 | SER | 0 | -0.076 | 0.053 | 54.865 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 566 | A | 316 | LEU | 0 | -0.010 | -0.108 | 51.481 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 567 | A | 316 | LEU | 0 | -0.053 | 0.100 | 49.364 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 568 | A | 317 | MET | 0 | 0.146 | -0.089 | 51.576 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 569 | A | 317 | MET | 0 | -0.116 | 0.104 | 50.042 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 570 | A | 318 | ALA | 0 | 0.077 | -0.080 | 52.389 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 571 | A | 318 | ALA | 0 | -0.092 | 0.093 | 57.075 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 572 | A | 319 | LYS | 0 | -0.032 | -0.125 | 54.570 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 573 | A | 319 | LYS | 1 | 0.820 | 1.013 | 55.110 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 574 | A | 320 | ALA | 0 | 0.107 | -0.069 | 50.935 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 575 | A | 320 | ALA | 0 | -0.068 | 0.110 | 50.017 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 576 | A | 321 | THR | 0 | -0.014 | -0.071 | 50.717 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 577 | A | 321 | THR | 0 | -0.028 | 0.047 | 49.003 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 578 | A | 322 | PRO | 0 | 0.043 | -0.093 | 50.108 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 579 | A | 323 | GLN | 0 | 0.138 | 0.033 | 46.099 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 580 | A | 323 | GLN | 0 | -0.155 | 0.056 | 43.464 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 581 | A | 324 | VAL | 0 | 0.139 | -0.060 | 45.791 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 582 | A | 324 | VAL | 0 | -0.113 | 0.087 | 45.617 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 583 | A | 325 | SER | 0 | 0.112 | -0.071 | 46.860 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 584 | A | 325 | SER | 0 | -0.082 | 0.055 | 50.343 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 585 | A | 326 | GLU | 0 | 0.060 | -0.123 | 46.285 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 586 | A | 326 | GLU | -1 | -0.983 | -0.823 | 44.334 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 587 | A | 327 | ASP | 0 | 0.046 | -0.127 | 42.847 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 588 | A | 327 | ASP | -1 | -0.939 | -0.820 | 42.605 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 589 | A | 328 | ILE | 0 | 0.060 | -0.097 | 43.229 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 590 | A | 328 | ILE | 0 | -0.100 | 0.090 | 46.408 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 591 | A | 329 | ALA | 0 | 0.150 | -0.098 | 45.608 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 592 | A | 329 | ALA | 0 | -0.065 | 0.124 | 46.755 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 593 | A | 330 | GLY | 0 | -0.039 | -0.113 | 42.154 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 594 | A | 331 | ALA | 0 | 0.107 | -0.012 | 41.050 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 595 | A | 331 | ALA | 0 | -0.068 | 0.122 | 41.940 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 596 | A | 332 | LEU | 0 | 0.104 | -0.102 | 42.118 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 597 | A | 332 | LEU | 0 | -0.071 | 0.110 | 46.385 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 598 | A | 333 | GLN | 0 | 0.035 | -0.109 | 43.206 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 599 | A | 333 | GLN | 0 | -0.123 | 0.061 | 42.601 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 600 | A | 334 | ARG | 0 | 0.077 | -0.086 | 39.073 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 601 | A | 334 | ARG | 1 | 0.877 | 1.076 | 34.271 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 602 | A | 335 | LEU | 0 | 0.057 | -0.111 | 39.469 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 603 | A | 335 | LEU | 0 | -0.082 | 0.121 | 39.720 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 604 | A | 336 | THR | 0 | -0.026 | -0.108 | 41.597 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 605 | A | 336 | THR | 0 | -0.066 | 0.058 | 45.118 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 606 | A | 337 | GLY | 0 | 0.078 | -0.078 | 42.877 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 607 | A | 338 | GLU | 0 | 0.038 | -0.032 | 40.284 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 608 | A | 338 | GLU | -1 | -0.909 | -0.773 | 40.871 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 609 | A | 339 | GLY | 0 | 0.043 | -0.089 | 38.515 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 610 | A | 340 | ARG | 0 | -0.019 | -0.020 | 36.154 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 611 | A | 340 | ARG | 1 | 0.910 | 1.062 | 37.272 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 612 | A | 341 | GLY | 0 | 0.074 | -0.079 | 34.263 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 613 | A | 342 | ALA | 0 | 0.075 | -0.011 | 35.008 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 614 | A | 342 | ALA | 0 | -0.087 | 0.117 | 39.618 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 615 | A | 343 | MET | 0 | 0.006 | -0.148 | 37.076 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 616 | A | 343 | MET | 0 | -0.075 | 0.142 | 33.667 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 617 | A | 344 | GLY | 0 | 0.023 | -0.081 | 37.928 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 618 | A | 345 | SER | 0 | 0.039 | 0.011 | 41.129 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 619 | A | 345 | SER | 0 | -0.036 | 0.044 | 41.374 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 620 | A | 346 | MET | 0 | -0.005 | -0.116 | 36.718 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 621 | A | 346 | MET | 0 | -0.071 | 0.090 | 35.782 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 622 | A | 347 | PHE | 0 | 0.139 | -0.097 | 37.514 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 623 | A | 347 | PHE | 0 | -0.096 | 0.107 | 33.997 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 624 | A | 348 | LYS | 0 | 0.035 | -0.122 | 38.319 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 625 | A | 348 | LYS | 1 | 0.753 | 1.016 | 38.716 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 626 | A | 349 | VAL | 0 | 0.094 | -0.095 | 40.450 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 627 | A | 349 | VAL | 0 | -0.082 | 0.099 | 42.460 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 628 | A | 350 | ILE | 0 | 0.050 | -0.102 | 43.131 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 629 | A | 350 | ILE | 0 | -0.082 | 0.107 | 42.572 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 630 | A | 351 | GLY | 0 | 0.018 | -0.100 | 44.687 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 631 | A | 352 | VAL | 0 | 0.072 | -0.012 | 46.761 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 632 | A | 352 | VAL | 0 | -0.072 | 0.119 | 45.196 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 633 | A | 353 | SER | 0 | -0.004 | -0.094 | 47.961 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 634 | A | 353 | SER | 0 | -0.026 | 0.060 | 51.647 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 635 | A | 354 | ASP | 0 | 0.194 | -0.076 | 51.031 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 636 | A | 354 | ASP | -1 | -0.947 | -0.797 | 53.871 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 637 | A | 355 | PRO | 0 | 0.009 | -0.086 | 53.713 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 638 | A | 356 | LYS | 0 | 0.103 | 0.007 | 55.888 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 639 | A | 356 | LYS | 1 | 0.786 | 1.029 | 58.275 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 640 | A | 357 | ILE | 0 | 0.035 | -0.102 | 55.947 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 641 | A | 357 | ILE | 0 | -0.148 | 0.086 | 54.181 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 642 | A | 358 | GLU | 0 | 0.109 | -0.107 | 56.181 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 643 | A | 358 | GLU | -1 | -0.943 | -0.817 | 60.062 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 644 | A | 359 | THR | 0 | -0.015 | -0.096 | 55.867 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 645 | A | 359 | THR | 0 | -0.055 | 0.048 | 56.928 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 646 | A | 360 | LEU | 0 | 0.078 | -0.107 | 52.788 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 647 | A | 360 | LEU | 0 | -0.055 | 0.111 | 50.644 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 648 | A | 361 | VAL | 0 | 0.104 | -0.092 | 54.009 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 649 | A | 361 | VAL | 0 | -0.052 | 0.107 | 53.915 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 650 | A | 362 | ALA | 0 | 0.086 | -0.098 | 51.447 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 651 | A | 362 | ALA | 0 | -0.121 | 0.083 | 50.753 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 652 | A | 363 | LEU | 0 | -0.018 | -0.161 | 50.437 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 653 | A | 363 | LEU | 0 | -0.082 | 0.090 | 47.485 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 654 | A | 364 | SER | 0 | 0.059 | -0.047 | 51.199 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 655 | A | 364 | SER | 0 | -0.049 | 0.057 | 53.303 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 656 | A | 365 | ASP | 0 | 0.057 | -0.093 | 54.383 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 657 | A | 365 | ASP | -1 | -0.844 | -0.788 | 54.970 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 658 | A | 366 | ASP | 0 | -0.160 | -0.158 | 56.621 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 659 | A | 366 | ASP | -1 | -0.754 | -0.837 | 55.286 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |