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: M9YYZ
Calculation Name: 2IKS-A-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2IKS
Chain ID: A
UniProt ID: P0ACP1
Base Structure: X-ray
Registration Date: 2025-07-10
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptHSide |
| 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 | 524 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -3900004.493188 |
|---|---|
| FMO2-HF: Nuclear repulsion | 3789774.685693 |
| FMO2-HF: Total energy | -110229.807495 |
| FMO2-MP2: Total energy | -110553.040313 |
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:59:GLY)
Summations of interaction energy for
fragment #1(A:59:GLY)
| 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. |
| -1.315 | -0.233 | -0.005 | -0.401 | -0.676 | 0 |
Interaction energy analysis for fragmet #1(A:59:GLY)
| 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]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3 | A | 60 | ARG | 1 | 0.684 | 0.950 | 4.110 | -0.890 | -0.576 | 0.003 | -0.111 | -0.205 | 0.000 |
| 4 | A | 61 | THR | 0 | -0.023 | -0.127 | 3.849 | -0.110 | 0.658 | -0.008 | -0.290 | -0.471 | 0.000 |
| 5 | A | 61 | THR | 0 | -0.009 | 0.095 | 5.972 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 62 | ARG | 0 | 0.020 | -0.100 | 6.636 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 62 | ARG | 1 | 0.774 | 1.042 | 6.896 | -0.507 | -0.507 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 63 | SER | 0 | 0.083 | -0.075 | 8.848 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 63 | SER | 0 | -0.023 | 0.074 | 9.809 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 64 | ILE | 0 | 0.048 | -0.111 | 10.880 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 64 | ILE | 0 | -0.071 | 0.111 | 12.456 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 65 | GLY | 0 | 0.041 | -0.095 | 13.681 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 66 | LEU | 0 | 0.118 | 0.012 | 16.248 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 66 | LEU | 0 | -0.159 | 0.074 | 19.791 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 67 | VAL | 0 | 0.123 | -0.096 | 19.869 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 67 | VAL | 0 | -0.098 | 0.110 | 20.032 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 68 | ILE | 0 | 0.049 | -0.106 | 22.419 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 68 | ILE | 0 | -0.048 | 0.099 | 24.344 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 69 | PRO | 0 | 0.011 | -0.092 | 25.937 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 70 | ASP | 0 | 0.053 | -0.006 | 29.271 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 70 | ASP | -1 | -0.760 | -0.775 | 31.529 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 71 | LEU | 0 | -0.014 | -0.091 | 29.303 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 71 | LEU | 0 | -0.085 | 0.073 | 26.089 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 72 | GLU | 0 | 0.088 | -0.139 | 30.260 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 72 | GLU | -1 | -0.997 | -0.843 | 33.597 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 73 | ASN | 0 | 0.141 | -0.081 | 33.606 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 73 | ASN | 0 | -0.124 | 0.078 | 33.070 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 74 | THR | 0 | 0.065 | -0.081 | 32.978 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 74 | THR | 0 | -0.003 | 0.073 | 35.818 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 75 | SER | 0 | 0.021 | -0.048 | 33.172 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 75 | SER | 0 | -0.023 | 0.059 | 33.045 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 76 | TYR | 0 | 0.031 | -0.117 | 29.418 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 76 | TYR | 0 | -0.078 | 0.087 | 28.438 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 77 | THR | 0 | 0.105 | -0.088 | 28.443 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 77 | THR | 0 | -0.056 | 0.105 | 30.738 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 78 | ARG | 0 | 0.082 | -0.073 | 29.071 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 78 | ARG | 1 | 0.786 | 1.020 | 31.834 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 79 | ILE | 0 | 0.039 | -0.115 | 27.654 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 79 | ILE | 0 | -0.080 | 0.106 | 25.576 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 80 | ALA | 0 | 0.110 | -0.085 | 24.490 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 80 | ALA | 0 | -0.021 | 0.120 | 25.242 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 81 | ASN | 0 | 0.095 | -0.057 | 24.415 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 81 | ASN | 0 | -0.171 | 0.035 | 28.450 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 82 | TYR | 0 | 0.054 | -0.101 | 25.486 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 82 | TYR | 0 | -0.118 | 0.065 | 26.596 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 83 | LEU | 0 | 0.132 | -0.096 | 22.278 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 83 | LEU | 0 | -0.076 | 0.111 | 20.778 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 84 | GLU | 0 | 0.069 | -0.092 | 20.693 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 84 | GLU | -1 | -0.883 | -0.789 | 20.967 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 85 | ARG | 0 | 0.155 | -0.027 | 20.644 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 85 | ARG | 1 | 0.820 | 1.029 | 24.392 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 86 | GLN | 0 | 0.018 | -0.160 | 21.315 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 86 | GLN | 0 | -0.136 | 0.070 | 21.357 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 87 | ALA | 0 | 0.149 | -0.076 | 17.310 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 87 | ALA | 0 | -0.052 | 0.116 | 16.657 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 88 | ARG | 0 | 0.111 | -0.084 | 16.453 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 88 | ARG | 1 | 0.688 | 0.973 | 17.720 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 89 | GLN | 0 | 0.058 | -0.086 | 17.549 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 89 | GLN | 0 | -0.124 | 0.053 | 20.631 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 90 | ARG | 0 | -0.082 | -0.143 | 16.090 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 90 | ARG | 1 | 0.768 | 1.009 | 15.371 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 91 | GLY | 0 | 0.041 | -0.090 | 13.359 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 92 | TYR | 0 | 0.063 | -0.015 | 11.934 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 92 | TYR | 0 | -0.183 | 0.060 | 8.646 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 93 | GLN | 0 | 0.120 | -0.097 | 12.988 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 93 | GLN | 0 | -0.105 | 0.105 | 13.677 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 94 | LEU | 0 | 0.150 | -0.092 | 14.424 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 94 | LEU | 0 | -0.111 | 0.103 | 17.303 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 95 | LEU | 0 | 0.006 | -0.126 | 16.546 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 95 | LEU | 0 | -0.065 | 0.114 | 14.070 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 96 | ILE | 0 | 0.115 | -0.085 | 17.603 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 96 | ILE | 0 | -0.068 | 0.098 | 21.202 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 97 | ALA | 0 | 0.075 | -0.102 | 21.107 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 97 | ALA | 0 | -0.088 | 0.109 | 20.716 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 98 | CYS | 0 | 0.089 | -0.143 | 22.492 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 98 | CYS | 0 | -0.139 | 0.122 | 26.857 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 99 | SER | 0 | 0.083 | -0.061 | 26.090 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 99 | SER | 0 | -0.021 | 0.073 | 26.086 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 100 | GLU | 0 | 0.054 | -0.093 | 27.478 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 100 | GLU | -1 | -0.958 | -0.843 | 30.077 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 101 | ASP | 0 | 0.027 | -0.089 | 30.005 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 101 | ASP | -1 | -0.865 | -0.796 | 31.403 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 102 | GLN | 0 | 0.113 | -0.108 | 30.585 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 102 | GLN | 0 | -0.144 | 0.066 | 31.276 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 103 | PRO | 0 | 0.087 | -0.064 | 29.106 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 104 | ASP | 0 | 0.095 | 0.006 | 27.933 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 104 | ASP | -1 | -0.966 | -0.852 | 30.270 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 105 | ASN | 0 | 0.034 | -0.146 | 27.367 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 105 | ASN | 0 | -0.069 | 0.115 | 28.044 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 106 | GLU | 0 | 0.202 | -0.054 | 25.270 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 106 | GLU | -1 | -0.780 | -0.683 | 24.423 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 107 | MET | 0 | 0.025 | -0.120 | 23.381 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 107 | MET | 0 | -0.098 | 0.112 | 24.615 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 108 | ARG | 0 | 0.151 | -0.046 | 22.314 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 108 | ARG | 1 | 0.761 | 1.010 | 24.092 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 109 | CYS | 0 | 0.078 | -0.128 | 21.624 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 109 | CYS | 0 | -0.132 | 0.069 | 21.965 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 110 | ILE | 0 | 0.021 | -0.093 | 18.968 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 110 | ILE | 0 | -0.071 | 0.103 | 18.071 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 111 | GLU | 0 | 0.143 | -0.115 | 17.551 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 111 | GLU | -1 | -1.003 | -0.829 | 19.776 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 112 | HIS | 0 | 0.075 | -0.103 | 17.051 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 112 | HIS | 0 | -0.129 | 0.066 | 19.144 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 113 | LEU | 0 | 0.068 | -0.113 | 15.646 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 113 | LEU | 0 | -0.088 | 0.094 | 15.436 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 114 | LEU | 0 | 0.105 | -0.095 | 13.022 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 114 | LEU | 0 | -0.110 | 0.104 | 13.023 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 115 | GLN | 0 | 0.077 | -0.079 | 12.121 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 115 | GLN | 0 | -0.124 | 0.070 | 15.538 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 116 | ARG | 0 | -0.016 | -0.096 | 12.646 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 116 | ARG | 1 | 0.851 | 1.033 | 13.353 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 117 | GLN | 0 | 0.089 | -0.055 | 8.459 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 117 | GLN | 0 | -0.123 | 0.064 | 7.305 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 118 | VAL | 0 | 0.110 | -0.080 | 8.401 | -0.383 | -0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 118 | VAL | 0 | -0.115 | 0.069 | 12.085 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 119 | ASP | 0 | 0.090 | -0.121 | 8.117 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 119 | ASP | -1 | -0.823 | -0.789 | 6.549 | -1.011 | -1.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 120 | ALA | 0 | 0.095 | -0.060 | 8.967 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 120 | ALA | 0 | -0.057 | 0.097 | 12.092 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 121 | ILE | 0 | 0.005 | -0.113 | 12.484 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 121 | ILE | 0 | -0.052 | 0.100 | 14.524 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 122 | ILE | 0 | 0.131 | -0.080 | 16.050 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 122 | ILE | 0 | -0.100 | 0.084 | 17.663 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 123 | VAL | 0 | 0.047 | -0.109 | 19.310 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 123 | VAL | 0 | -0.077 | 0.125 | 21.028 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 124 | SER | 0 | 0.063 | -0.075 | 22.300 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 124 | SER | 0 | -0.079 | 0.045 | 26.766 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 125 | THR | 0 | 0.013 | -0.063 | 26.055 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 125 | THR | 0 | -0.050 | 0.039 | 25.468 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 126 | SER | 0 | -0.012 | -0.130 | 27.007 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 126 | SER | 0 | -0.032 | 0.073 | 28.842 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 127 | LEU | 0 | 0.010 | -0.113 | 28.773 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 127 | LEU | 0 | -0.065 | 0.089 | 26.535 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 128 | PRO | 0 | -0.034 | -0.100 | 30.094 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 129 | PRO | 0 | 0.012 | 0.005 | 28.641 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 130 | GLU | 0 | 0.034 | -0.022 | 27.623 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 130 | GLU | -1 | -0.913 | -0.831 | 30.331 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 131 | HIS | 0 | 0.087 | -0.086 | 28.743 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 131 | HIS | 0 | -0.026 | 0.119 | 27.787 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 132 | PRO | 0 | -0.015 | -0.129 | 26.632 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 133 | PHE | 0 | 0.107 | 0.035 | 24.512 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 133 | PHE | 0 | -0.090 | 0.085 | 21.395 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 134 | TYR | 0 | 0.071 | -0.110 | 21.647 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 134 | TYR | 0 | -0.087 | 0.061 | 20.724 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 135 | GLN | 0 | 0.084 | -0.109 | 21.436 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 135 | GLN | 0 | -0.125 | 0.086 | 24.951 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 136 | ARG | 0 | 0.104 | -0.074 | 20.496 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 136 | ARG | 1 | 0.846 | 1.068 | 16.024 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 137 | TRP | 0 | 0.003 | -0.109 | 17.624 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 137 | TRP | 0 | -0.109 | 0.074 | 14.554 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 138 | ALA | 0 | 0.142 | -0.115 | 18.308 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 138 | ALA | 0 | -0.065 | 0.127 | 22.372 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 139 | ASN | 0 | 0.002 | -0.075 | 19.397 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 139 | ASN | 0 | -0.145 | 0.038 | 20.231 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 140 | ASP | 0 | 0.076 | -0.122 | 15.629 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 140 | ASP | -1 | -0.876 | -0.805 | 13.558 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 141 | PRO | 0 | -0.041 | -0.129 | 10.666 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 142 | PHE | 0 | 0.113 | 0.006 | 11.174 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 142 | PHE | 0 | -0.136 | 0.088 | 9.920 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 143 | PRO | 0 | -0.016 | -0.102 | 11.078 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 144 | ILE | 0 | 0.059 | -0.008 | 14.264 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 144 | ILE | 0 | -0.080 | 0.099 | 15.945 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 145 | VAL | 0 | 0.106 | -0.094 | 17.311 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 145 | VAL | 0 | -0.126 | 0.090 | 17.258 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 146 | ALA | 0 | 0.149 | -0.088 | 19.737 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 146 | ALA | 0 | -0.094 | 0.119 | 23.803 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 147 | LEU | 0 | 0.070 | -0.133 | 23.310 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 147 | LEU | 0 | -0.124 | 0.097 | 23.902 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 148 | ASP | 0 | 0.056 | -0.066 | 25.388 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 148 | ASP | -1 | -0.895 | -0.802 | 29.068 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 149 | ARG | 0 | 0.084 | -0.141 | 28.334 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 149 | ARG | 1 | 0.705 | 0.981 | 28.959 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 150 | ALA | 0 | 0.111 | -0.102 | 27.460 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 150 | ALA | 0 | -0.124 | 0.070 | 29.112 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 151 | LEU | 0 | 0.056 | -0.098 | 24.862 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 151 | LEU | 0 | -0.035 | 0.112 | 22.505 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 152 | ASP | 0 | 0.088 | -0.121 | 26.375 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 152 | ASP | -1 | -0.852 | -0.746 | 25.913 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 153 | ARG | 0 | 0.112 | -0.051 | 25.929 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 153 | ARG | 1 | 0.854 | 1.003 | 29.322 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 154 | GLU | 0 | -0.018 | -0.176 | 27.358 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 154 | GLU | -1 | -0.986 | -0.835 | 27.667 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 155 | HIS | 0 | 0.008 | -0.127 | 23.417 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 155 | HIS | 0 | -0.101 | 0.088 | 22.597 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 156 | PHE | 0 | 0.047 | -0.094 | 21.507 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 156 | PHE | 0 | -0.064 | 0.116 | 19.237 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 157 | THR | 0 | 0.040 | -0.096 | 21.505 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 157 | THR | 0 | -0.009 | 0.093 | 21.623 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 158 | SER | 0 | 0.002 | -0.076 | 22.746 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 158 | SER | 0 | 0.005 | 0.079 | 25.900 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 159 | VAL | 0 | 0.041 | -0.093 | 25.413 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 159 | VAL | 0 | -0.078 | 0.108 | 24.230 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 160 | VAL | 0 | 0.044 | -0.104 | 26.867 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 160 | VAL | 0 | -0.062 | 0.110 | 28.639 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 161 | GLY | 0 | 0.076 | -0.071 | 30.303 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 162 | ALA | 0 | 0.079 | 0.012 | 33.881 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 162 | ALA | 0 | -0.074 | 0.105 | 36.183 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 163 | ASP | 0 | 0.026 | -0.105 | 36.592 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 163 | ASP | -1 | -0.820 | -0.781 | 35.953 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 164 | GLN | 0 | 0.139 | -0.069 | 38.609 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 164 | GLN | 0 | -0.067 | 0.100 | 41.225 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 165 | ASP | 0 | 0.133 | -0.107 | 40.740 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 165 | ASP | -1 | -0.913 | -0.833 | 40.200 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 166 | ASP | 0 | 0.033 | -0.068 | 40.340 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 166 | ASP | -1 | -0.885 | -0.807 | 37.995 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 167 | ALA | 0 | 0.083 | -0.103 | 41.601 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 167 | ALA | 0 | -0.048 | 0.112 | 43.140 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 168 | GLU | 0 | 0.089 | -0.092 | 44.099 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 168 | GLU | -1 | -0.999 | -0.839 | 45.718 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 169 | MET | 0 | 0.123 | -0.083 | 44.913 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 169 | MET | 0 | -0.161 | 0.062 | 41.434 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 170 | LEU | 0 | 0.060 | -0.115 | 45.484 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 170 | LEU | 0 | -0.139 | 0.081 | 44.521 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 171 | ALA | 0 | 0.084 | -0.105 | 46.856 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 171 | ALA | 0 | -0.065 | 0.117 | 48.643 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 172 | GLU | 0 | 0.113 | -0.098 | 49.449 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 172 | GLU | -1 | -0.926 | -0.804 | 49.062 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 173 | GLU | 0 | 0.020 | -0.142 | 50.173 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 173 | GLU | -1 | -0.870 | -0.769 | 49.275 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 174 | LEU | 0 | 0.094 | -0.107 | 51.141 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 174 | LEU | 0 | -0.083 | 0.099 | 51.208 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 175 | ARG | 0 | 0.086 | -0.114 | 52.867 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 175 | ARG | 1 | 0.804 | 1.054 | 54.280 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 176 | LYS | 0 | 0.025 | -0.090 | 55.245 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 176 | LYS | 1 | 0.693 | 0.956 | 52.527 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 177 | PHE | 0 | -0.006 | -0.127 | 56.840 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 177 | PHE | 0 | -0.096 | 0.094 | 53.989 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 178 | PRO | 0 | 0.008 | -0.109 | 58.460 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 179 | ALA | 0 | 0.092 | -0.012 | 59.944 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 179 | ALA | 0 | -0.048 | 0.123 | 59.404 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 180 | GLU | 0 | 0.064 | -0.136 | 61.449 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 180 | GLU | -1 | -1.010 | -0.836 | 64.605 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 181 | THR | 0 | 0.077 | -0.067 | 61.108 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 181 | THR | 0 | -0.097 | 0.072 | 59.646 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 182 | VAL | 0 | 0.060 | -0.117 | 57.197 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 182 | VAL | 0 | -0.051 | 0.123 | 55.192 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 183 | LEU | 0 | 0.132 | -0.083 | 54.887 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 183 | LEU | 0 | -0.121 | 0.096 | 53.218 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 184 | TYR | 0 | 0.110 | -0.086 | 50.962 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 184 | TYR | 0 | -0.117 | 0.081 | 46.083 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 185 | LEU | 0 | 0.123 | -0.100 | 49.347 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 185 | LEU | 0 | -0.145 | 0.100 | 47.931 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 186 | GLY | 0 | -0.001 | -0.126 | 45.469 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 187 | ALA | 0 | 0.097 | -0.023 | 43.379 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 187 | ALA | 0 | -0.065 | 0.114 | 42.451 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 188 | LEU | 0 | 0.035 | -0.095 | 41.436 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 188 | LEU | 0 | -0.108 | 0.091 | 39.199 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 189 | PRO | 0 | 0.077 | -0.093 | 42.084 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 190 | GLU | 0 | 0.043 | -0.011 | 43.162 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 190 | GLU | -1 | -0.886 | -0.818 | 41.274 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 191 | LEU | 0 | 0.046 | -0.114 | 38.930 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 191 | LEU | 0 | -0.074 | 0.111 | 36.932 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 192 | SER | 0 | 0.095 | -0.067 | 37.539 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 192 | SER | 0 | -0.025 | 0.069 | 36.634 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 193 | VAL | 0 | 0.037 | -0.083 | 37.008 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 193 | VAL | 0 | -0.055 | 0.106 | 36.030 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 194 | SER | 0 | 0.007 | -0.113 | 38.075 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 194 | SER | 0 | 0.000 | 0.091 | 41.071 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 195 | PHE | 0 | 0.170 | -0.055 | 41.463 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 195 | PHE | 0 | -0.076 | 0.106 | 42.024 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 196 | LEU | 0 | 0.032 | -0.102 | 40.313 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 196 | LEU | 0 | -0.105 | 0.069 | 37.772 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 197 | ARG | 0 | 0.093 | -0.080 | 41.739 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 197 | ARG | 1 | 0.722 | 0.982 | 36.595 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 198 | GLU | 0 | 0.152 | -0.092 | 43.029 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 198 | GLU | -1 | -0.853 | -0.729 | 46.353 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 199 | GLN | 0 | 0.024 | -0.125 | 45.384 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 199 | GLN | 0 | -0.120 | 0.105 | 44.715 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 200 | GLY | 0 | 0.039 | -0.088 | 45.039 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 201 | PHE | 0 | 0.170 | 0.045 | 46.039 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 201 | PHE | 0 | -0.111 | 0.072 | 47.882 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 202 | ARG | 0 | 0.067 | -0.111 | 48.715 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 202 | ARG | 1 | 0.755 | 0.995 | 50.054 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 203 | THR | 0 | 0.021 | -0.089 | 49.510 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 203 | THR | 0 | -0.067 | 0.066 | 48.400 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 204 | ALA | 0 | 0.098 | -0.092 | 50.197 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 204 | ALA | 0 | -0.087 | 0.106 | 49.916 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 205 | TRP | 0 | 0.024 | -0.100 | 51.695 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 205 | TRP | 0 | -0.136 | 0.063 | 52.222 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 206 | LYS | 0 | 0.110 | -0.060 | 54.259 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 206 | LYS | 1 | 0.726 | 0.964 | 53.414 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 207 | ASP | 0 | 0.027 | -0.082 | 55.863 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 207 | ASP | -1 | -0.933 | -0.832 | 57.278 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 208 | ASP | 0 | 0.069 | -0.106 | 58.271 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 208 | ASP | -1 | -0.849 | -0.772 | 57.990 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 209 | PRO | 0 | -0.050 | -0.116 | 59.795 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 210 | ARG | 0 | 0.052 | 0.011 | 60.892 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 210 | ARG | 1 | 0.689 | 0.933 | 58.706 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 211 | GLU | 0 | 0.138 | -0.073 | 59.762 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 211 | GLU | -1 | -1.036 | -0.859 | 59.203 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 212 | VAL | 0 | 0.033 | -0.134 | 55.958 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 212 | VAL | 0 | -0.111 | 0.096 | 53.945 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 213 | HIS | 0 | 0.082 | -0.075 | 56.682 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 213 | HIS | 0 | -0.067 | 0.077 | 56.891 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 214 | PHE | 0 | 0.085 | -0.085 | 52.711 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 214 | PHE | 0 | -0.085 | 0.095 | 50.813 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 215 | LEU | 0 | 0.111 | -0.114 | 51.677 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 215 | LEU | 0 | -0.098 | 0.118 | 51.780 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 216 | TYR | 0 | 0.094 | -0.102 | 48.184 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 216 | TYR | 0 | -0.166 | 0.052 | 45.030 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 217 | ALA | 0 | 0.136 | -0.102 | 46.658 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 217 | ALA | 0 | -0.051 | 0.120 | 45.791 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 218 | ASN | 0 | 0.042 | -0.099 | 45.179 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 218 | ASN | 0 | -0.051 | 0.083 | 45.279 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 219 | SER | 0 | 0.044 | -0.103 | 41.387 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 219 | SER | 0 | 0.000 | 0.106 | 41.065 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 220 | TYR | 0 | 0.055 | -0.074 | 39.857 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 220 | TYR | 0 | -0.184 | 0.038 | 38.959 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 221 | GLU | 0 | 0.111 | -0.124 | 39.975 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 221 | GLU | -1 | -0.883 | -0.792 | 40.972 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 222 | ARG | 0 | 0.148 | -0.055 | 42.220 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 222 | ARG | 1 | 0.689 | 0.949 | 43.465 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 223 | GLU | 0 | 0.120 | -0.115 | 44.700 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 223 | GLU | -1 | -0.952 | -0.808 | 45.972 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 224 | ALA | 0 | 0.127 | -0.101 | 45.651 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 224 | ALA | 0 | -0.120 | 0.093 | 45.337 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 225 | ALA | 0 | 0.052 | -0.114 | 46.581 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 225 | ALA | 0 | -0.089 | 0.093 | 46.577 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 226 | ALA | 0 | 0.064 | -0.109 | 48.287 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 226 | ALA | 0 | -0.060 | 0.114 | 49.814 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 227 | GLN | 0 | 0.063 | -0.103 | 50.506 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 227 | GLN | 0 | -0.137 | 0.059 | 50.416 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 228 | LEU | 0 | 0.120 | -0.094 | 51.169 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 228 | LEU | 0 | -0.124 | 0.106 | 50.044 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 229 | PHE | 0 | 0.102 | -0.101 | 52.312 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 229 | PHE | 0 | -0.095 | 0.086 | 52.444 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 230 | GLU | 0 | 0.091 | -0.104 | 54.048 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 230 | GLU | -1 | -0.907 | -0.778 | 55.435 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 231 | LYS | 0 | 0.093 | -0.080 | 55.933 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 231 | LYS | 1 | 0.848 | 1.058 | 56.310 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 232 | TRP | 0 | 0.037 | -0.078 | 56.517 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 232 | TRP | 0 | -0.062 | 0.075 | 55.999 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 233 | LEU | 0 | 0.008 | -0.148 | 57.957 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 233 | LEU | 0 | -0.075 | 0.096 | 57.937 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 234 | GLU | 0 | 0.052 | -0.133 | 60.269 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 234 | GLU | -1 | -0.959 | -0.843 | 60.668 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 235 | THR | 0 | -0.108 | -0.092 | 62.187 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 235 | THR | 0 | -0.060 | 0.062 | 62.212 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 236 | HIS | 0 | 0.061 | -0.117 | 61.304 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 236 | HIS | 1 | 0.807 | 1.024 | 60.559 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 237 | PRO | 0 | 0.026 | -0.055 | 62.418 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 238 | MET | 0 | 0.170 | 0.003 | 59.763 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 238 | MET | 0 | -0.112 | 0.113 | 58.381 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 239 | PRO | 0 | -0.093 | -0.138 | 56.056 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 240 | GLN | 0 | 0.081 | -0.008 | 58.903 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 240 | GLN | 0 | 0.023 | 0.157 | 60.718 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 241 | ALA | 0 | 0.117 | -0.084 | 55.908 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 241 | ALA | 0 | -0.089 | 0.100 | 55.604 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 242 | LEU | 0 | 0.115 | -0.099 | 53.002 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 242 | LEU | 0 | -0.122 | 0.100 | 50.951 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 243 | PHE | 0 | 0.116 | -0.077 | 49.464 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 243 | PHE | 0 | -0.084 | 0.086 | 45.972 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 244 | THR | 0 | 0.023 | -0.080 | 46.867 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 244 | THR | 0 | -0.027 | 0.092 | 45.948 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 245 | THR | 0 | 0.034 | -0.085 | 43.528 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 245 | THR | 0 | -0.017 | 0.101 | 42.575 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 246 | SER | 0 | 0.019 | -0.084 | 40.763 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 246 | SER | 0 | 0.005 | 0.061 | 39.733 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 247 | PHE | 0 | 0.193 | -0.033 | 40.609 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 247 | PHE | 0 | -0.062 | 0.089 | 40.453 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 248 | ALA | 0 | 0.061 | -0.106 | 41.074 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 248 | ALA | 0 | -0.044 | 0.115 | 40.379 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 249 | LEU | 0 | 0.102 | -0.101 | 42.375 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 249 | LEU | 0 | -0.101 | 0.096 | 43.350 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 250 | LEU | 0 | 0.140 | -0.083 | 45.153 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 250 | LEU | 0 | -0.101 | 0.097 | 45.642 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 251 | GLN | 0 | -0.011 | -0.125 | 45.355 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 251 | GLN | 0 | -0.082 | 0.090 | 41.676 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 252 | GLY | 0 | 0.074 | -0.052 | 46.630 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 253 | VAL | 0 | 0.128 | 0.010 | 48.488 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 253 | VAL | 0 | -0.078 | 0.110 | 50.025 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 254 | MET | 0 | 0.072 | -0.082 | 50.113 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 254 | MET | 0 | -0.119 | 0.070 | 47.195 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 255 | ASP | 0 | 0.111 | -0.082 | 50.354 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 255 | ASP | -1 | -0.901 | -0.771 | 48.573 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 256 | VAL | 0 | 0.077 | -0.117 | 51.714 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 256 | VAL | 0 | -0.092 | 0.115 | 52.809 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 257 | THR | 0 | 0.015 | -0.076 | 54.512 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 257 | THR | 0 | -0.073 | 0.031 | 54.510 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 258 | LEU | 0 | 0.046 | -0.094 | 54.913 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 258 | LEU | 0 | -0.093 | 0.094 | 52.482 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 259 | ARG | 0 | 0.061 | -0.092 | 55.857 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 259 | ARG | 1 | 0.760 | 0.962 | 53.183 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 260 | ARG | 0 | 0.077 | -0.076 | 57.540 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 260 | ARG | 1 | 0.751 | 1.016 | 59.337 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 261 | ASP | 0 | 0.012 | -0.108 | 59.687 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 261 | ASP | -1 | -0.906 | -0.812 | 60.134 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 262 | GLY | 0 | 0.031 | -0.096 | 59.358 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 263 | LYS | 0 | -0.009 | -0.032 | 57.856 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 263 | LYS | 1 | 0.839 | 1.018 | 59.592 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 264 | LEU | 0 | 0.044 | -0.100 | 56.238 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 264 | LEU | 0 | -0.019 | 0.119 | 52.818 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 265 | PRO | 0 | 0.008 | -0.093 | 57.472 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 266 | SER | 0 | 0.073 | 0.048 | 58.735 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 266 | SER | 0 | -0.052 | 0.042 | 61.741 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 267 | ASP | 0 | 0.039 | -0.103 | 59.814 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 267 | ASP | -1 | -1.005 | -0.853 | 62.604 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 268 | LEU | 0 | 0.156 | -0.107 | 57.446 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 268 | LEU | 0 | -0.159 | 0.086 | 54.832 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 269 | ALA | 0 | 0.082 | -0.098 | 55.097 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 269 | ALA | 0 | -0.065 | 0.109 | 54.915 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 270 | ILE | 0 | 0.090 | -0.106 | 51.308 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 270 | ILE | 0 | -0.101 | 0.083 | 49.199 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 271 | ALA | 0 | 0.118 | -0.083 | 48.563 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 271 | ALA | 0 | -0.072 | 0.117 | 48.591 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 272 | THR | 0 | 0.024 | -0.083 | 45.439 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 272 | THR | 0 | -0.053 | 0.062 | 43.705 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 273 | PHE | 0 | 0.108 | -0.094 | 41.169 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 273 | PHE | 0 | -0.103 | 0.098 | 39.148 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 274 | GLY | 0 | -0.045 | -0.118 | 38.761 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 275 | ASP | 0 | 0.077 | 0.011 | 39.430 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 275 | ASP | -1 | -0.821 | -0.777 | 39.712 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 276 | ASN | 0 | 0.088 | -0.088 | 39.926 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 276 | ASN | 0 | -0.100 | 0.077 | 41.580 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 277 | GLU | 0 | 0.135 | -0.071 | 41.504 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 277 | GLU | -1 | -0.918 | -0.829 | 39.739 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 278 | LEU | 0 | 0.071 | -0.102 | 43.432 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 278 | LEU | 0 | -0.075 | 0.102 | 43.249 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 279 | LEU | 0 | 0.061 | -0.112 | 45.589 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 279 | LEU | 0 | -0.071 | 0.094 | 44.749 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 280 | ASP | 0 | 0.118 | -0.104 | 47.287 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 280 | ASP | -1 | -0.893 | -0.777 | 46.895 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 281 | PHE | 0 | -0.012 | -0.103 | 49.145 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 281 | PHE | 0 | -0.126 | 0.083 | 47.633 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 282 | LEU | 0 | 0.088 | -0.090 | 51.273 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 282 | LEU | 0 | -0.044 | 0.115 | 49.930 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 283 | GLN | 0 | 0.065 | -0.097 | 53.074 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 283 | GLN | 0 | -0.057 | 0.107 | 56.907 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 284 | CYS | 0 | 0.078 | -0.115 | 55.173 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 284 | CYS | 0 | -0.093 | 0.147 | 54.240 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 285 | PRO | 0 | 0.030 | -0.119 | 54.113 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 286 | VAL | 0 | 0.116 | 0.026 | 50.060 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 286 | VAL | 0 | -0.097 | 0.082 | 48.016 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 287 | LEU | 0 | 0.061 | -0.106 | 48.203 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 287 | LEU | 0 | -0.056 | 0.119 | 48.235 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 288 | ALA | 0 | 0.126 | -0.087 | 44.315 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 288 | ALA | 0 | -0.072 | 0.121 | 43.332 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 289 | VAL | 0 | 0.076 | -0.098 | 41.626 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 289 | VAL | 0 | -0.094 | 0.110 | 40.771 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 290 | ALA | 0 | 0.118 | -0.114 | 38.098 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 290 | ALA | 0 | -0.058 | 0.115 | 37.812 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 291 | GLN | 0 | 0.061 | -0.090 | 33.639 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 291 | GLN | 0 | -0.095 | 0.064 | 32.257 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 292 | ARG | 0 | 0.076 | -0.096 | 33.508 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 292 | ARG | 1 | 0.835 | 1.056 | 33.033 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 293 | HIS | 0 | 0.052 | -0.105 | 30.416 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 293 | HIS | 0 | -0.049 | 0.091 | 30.252 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 294 | ARG | 0 | 0.137 | -0.077 | 28.466 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 294 | ARG | 1 | 0.750 | 0.987 | 26.006 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 295 | ASP | 0 | 0.130 | -0.033 | 27.500 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 295 | ASP | -1 | -0.920 | -0.811 | 30.160 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 296 | VAL | 0 | 0.126 | -0.086 | 27.257 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 296 | VAL | 0 | -0.105 | 0.089 | 26.719 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 297 | ALA | 0 | 0.113 | -0.077 | 24.283 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 297 | ALA | 0 | -0.086 | 0.078 | 24.342 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 298 | GLU | 0 | 0.067 | -0.112 | 22.800 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 298 | GLU | -1 | -0.865 | -0.785 | 24.121 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 299 | ARG | 0 | 0.129 | -0.081 | 22.634 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 299 | ARG | 1 | 0.766 | 0.974 | 25.105 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 300 | VAL | 0 | 0.108 | -0.070 | 21.801 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 300 | VAL | 0 | -0.093 | 0.095 | 20.293 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 301 | LEU | 0 | 0.102 | -0.113 | 18.424 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 301 | LEU | 0 | -0.107 | 0.126 | 17.137 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 302 | GLU | 0 | 0.070 | -0.116 | 17.643 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 302 | GLU | -1 | -0.930 | -0.801 | 20.638 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 303 | ILE | 0 | 0.109 | -0.059 | 18.372 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 303 | ILE | 0 | -0.105 | 0.075 | 18.883 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 304 | VAL | 0 | 0.095 | -0.066 | 15.685 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 304 | VAL | 0 | -0.075 | 0.083 | 13.884 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 305 | LEU | 0 | 0.092 | -0.095 | 13.558 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 305 | LEU | 0 | -0.099 | 0.095 | 12.964 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 306 | ALA | 0 | 0.140 | -0.062 | 13.809 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 306 | ALA | 0 | -0.093 | 0.083 | 17.676 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 307 | SER | 0 | 0.003 | -0.099 | 14.621 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 307 | SER | 0 | -0.078 | 0.015 | 14.449 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 308 | LEU | 0 | -0.002 | -0.099 | 10.569 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 308 | LEU | 0 | -0.121 | 0.066 | 8.452 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 309 | ASP | 0 | 0.004 | -0.097 | 10.348 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 309 | ASP | -1 | -0.923 | -0.815 | 11.045 | 0.736 | 0.736 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 310 | GLU | 0 | 0.047 | -0.114 | 12.416 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 310 | GLU | -1 | -0.991 | -0.863 | 16.176 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 311 | PRO | 0 | -0.033 | -0.120 | 14.025 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 312 | ARG | 0 | 0.069 | 0.005 | 15.660 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 312 | ARG | 1 | 0.855 | 1.038 | 18.935 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 313 | LYS | 0 | 0.096 | -0.032 | 17.072 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 313 | LYS | 1 | 0.893 | 1.063 | 16.226 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 314 | PRO | 0 | -0.043 | -0.131 | 17.699 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 315 | LYS | 0 | 0.133 | 0.043 | 20.865 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 315 | LYS | 1 | 0.772 | 1.018 | 25.235 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 316 | PRO | 0 | -0.016 | -0.086 | 22.222 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 317 | GLY | 0 | 0.018 | -0.006 | 24.291 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 318 | LEU | 0 | 0.052 | -0.016 | 26.506 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 318 | LEU | 0 | -0.091 | 0.096 | 28.769 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 319 | THR | 0 | -0.001 | -0.101 | 27.980 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 319 | THR | 0 | -0.010 | 0.092 | 27.080 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 320 | ARG | 0 | 0.028 | -0.091 | 29.185 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 320 | ARG | 1 | 0.903 | 1.057 | 32.838 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 321 | ILE | 0 | 0.031 | -0.117 | 31.869 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 321 | ILE | 0 | -0.094 | 0.110 | 29.777 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 322 | LYS | 0 | 0.147 | -0.071 | 32.989 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | A | 322 | LYS | 1 | 0.789 | 0.999 | 37.378 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | A | 323 | ARG | 0 | 0.019 | -0.121 | 35.843 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | A | 323 | ARG | 1 | 0.735 | 0.975 | 35.390 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | A | 324 | ASN | 0 | 0.064 | -0.101 | 37.769 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | A | 324 | ASN | 0 | -0.116 | 0.072 | 38.102 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | A | 325 | LEU | 0 | 0.170 | -0.088 | 40.020 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | A | 325 | LEU | 0 | -0.087 | 0.123 | 44.364 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | A | 326 | TYR | 0 | 0.003 | -0.131 | 43.594 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | A | 326 | TYR | 0 | -0.088 | 0.114 | 38.376 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | A | 327 | ARG | 0 | 0.068 | -0.083 | 44.943 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | A | 327 | ARG | 1 | 0.805 | 1.003 | 48.530 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | A | 328 | ARG | 0 | 0.119 | -0.048 | 47.999 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | A | 328 | ARG | 1 | 0.680 | 0.914 | 42.112 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | A | 329 | GLY | 0 | 0.077 | -0.091 | 49.201 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | A | 330 | VAL | 0 | 0.072 | 0.010 | 52.059 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 516 | A | 330 | VAL | 0 | -0.054 | 0.125 | 55.974 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 517 | A | 331 | LEU | 0 | 0.038 | -0.120 | 52.854 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 518 | A | 331 | LEU | 0 | -0.068 | 0.096 | 51.632 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 519 | A | 332 | SER | 0 | -0.023 | -0.122 | 50.976 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 520 | A | 332 | SER | 0 | -0.027 | 0.080 | 50.239 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 521 | A | 333 | ARG | 0 | 0.013 | -0.093 | 51.870 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 522 | A | 333 | ARG | 1 | 0.723 | 0.974 | 53.153 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 523 | A | 334 | SER | 0 | -0.097 | -0.170 | 55.004 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 524 | A | 334 | SER | 0 | 0.012 | 0.036 | 54.674 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |