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: N2LZQ
Calculation Name: 2CKD-B-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2CKD
Chain ID: B
UniProt ID: Q9CCZ4
Base Structure: X-ray
Registration Date: 2025-07-08
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 | 563 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -4346018.523589 |
|---|---|
| FMO2-HF: Nuclear repulsion | 4230339.626922 |
| FMO2-HF: Total energy | -115678.896667 |
| FMO2-MP2: Total energy | -116015.83207 |
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(B:13:SER)
Summations of interaction energy for
fragment #1(B:13:SER)
| 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. |
| 3.556 | 5.131 | -0.015 | -0.654 | -0.906 | 0.002 |
Interaction energy analysis for fragmet #1(B:13:SER)
| 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 | B | 14 | VAL | 0 | -0.061 | 0.144 | 3.804 | -0.314 | -0.015 | 0.000 | -0.112 | -0.187 | 0.000 |
| 5 | B | 15 | GLY | 0 | 0.028 | -0.083 | 3.839 | 1.043 | 2.190 | -0.012 | -0.575 | -0.561 | 0.002 |
| 6 | B | 16 | THR | 0 | 0.128 | 0.011 | 5.941 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | B | 16 | THR | 0 | -0.001 | 0.093 | 5.901 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | B | 17 | THR | 0 | 0.011 | -0.076 | 7.387 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | B | 17 | THR | 0 | -0.032 | 0.058 | 10.101 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | B | 18 | ALA | 0 | 0.107 | -0.057 | 8.884 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | B | 18 | ALA | 0 | -0.083 | 0.085 | 8.145 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | B | 19 | VAL | 0 | 0.035 | -0.126 | 8.820 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | B | 19 | VAL | 0 | -0.064 | 0.112 | 7.339 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | B | 20 | MET | 0 | 0.160 | -0.059 | 10.129 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | B | 20 | MET | 0 | -0.127 | 0.108 | 12.490 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | B | 21 | VAL | 0 | 0.123 | -0.099 | 12.945 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | B | 21 | VAL | 0 | -0.118 | 0.092 | 13.598 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | B | 22 | ALA | 0 | 0.068 | -0.101 | 13.417 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | B | 22 | ALA | 0 | -0.074 | 0.098 | 12.942 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | B | 23 | ALA | 0 | 0.075 | -0.100 | 14.194 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | B | 23 | ALA | 0 | -0.027 | 0.111 | 14.479 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | B | 24 | ALA | 0 | 0.060 | -0.096 | 15.982 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | B | 24 | ALA | 0 | -0.072 | 0.104 | 18.135 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | B | 25 | ARG | 0 | 0.067 | -0.087 | 17.942 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | B | 25 | ARG | 1 | 0.799 | 0.999 | 13.924 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | B | 26 | ALA | 0 | 0.117 | -0.085 | 18.345 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | B | 26 | ALA | 0 | -0.085 | 0.096 | 17.935 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | B | 27 | ALA | 0 | 0.036 | -0.090 | 19.846 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | B | 27 | ALA | 0 | -0.084 | 0.109 | 20.662 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | B | 28 | GLU | 0 | 0.084 | -0.120 | 21.869 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | B | 28 | GLU | -1 | -0.836 | -0.735 | 23.420 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | B | 29 | THR | 0 | 0.026 | -0.110 | 22.905 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | B | 29 | THR | 0 | -0.116 | 0.033 | 22.065 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | B | 30 | ASP | 0 | 0.065 | -0.091 | 24.359 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | B | 30 | ASP | -1 | -0.906 | -0.800 | 24.044 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | B | 31 | ARG | 0 | 0.092 | -0.081 | 26.270 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | B | 31 | ARG | 1 | 0.792 | 1.037 | 26.819 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | B | 32 | PRO | 0 | -0.008 | -0.107 | 28.933 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | B | 33 | ASP | 0 | 0.022 | 0.009 | 32.376 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | B | 33 | ASP | -1 | -0.981 | -0.873 | 33.345 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | B | 34 | ALA | 0 | 0.067 | -0.139 | 28.261 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | B | 34 | ALA | 0 | -0.077 | 0.118 | 27.293 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | B | 35 | LEU | 0 | 0.113 | -0.075 | 28.409 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | B | 35 | LEU | 0 | -0.110 | 0.082 | 27.654 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | B | 36 | ILE | 0 | 0.012 | -0.123 | 25.214 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | B | 36 | ILE | 0 | -0.077 | 0.097 | 22.317 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | B | 37 | ARG | 0 | 0.146 | -0.082 | 24.690 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | B | 37 | ARG | 1 | 0.727 | 1.037 | 25.663 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | B | 38 | ASP | 0 | 0.068 | -0.128 | 20.252 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | B | 38 | ASP | -1 | -0.870 | -0.774 | 18.410 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | B | 39 | PRO | 0 | -0.027 | -0.124 | 20.372 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | B | 40 | TYR | 0 | 0.036 | 0.014 | 17.637 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | B | 40 | TYR | 0 | -0.028 | 0.091 | 16.835 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | B | 41 | ALA | 0 | 0.177 | -0.079 | 15.543 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | B | 41 | ALA | 0 | -0.117 | 0.108 | 16.764 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | B | 42 | LYS | 0 | 0.163 | -0.068 | 15.048 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | B | 42 | LYS | 1 | 0.730 | 0.988 | 18.309 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | B | 43 | LEU | 0 | 0.124 | -0.085 | 15.320 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | B | 43 | LEU | 0 | -0.126 | 0.093 | 14.116 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | B | 44 | LEU | 0 | 0.065 | -0.099 | 11.529 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | B | 44 | LEU | 0 | -0.093 | 0.092 | 10.754 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | B | 45 | VAL | 0 | 0.129 | -0.077 | 10.475 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | B | 45 | VAL | 0 | -0.112 | 0.118 | 12.536 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | B | 46 | THR | 0 | 0.015 | -0.074 | 11.265 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | B | 46 | THR | 0 | -0.046 | 0.070 | 14.746 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | B | 47 | ASN | 0 | 0.069 | -0.078 | 11.003 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | B | 47 | ASN | 0 | -0.119 | 0.067 | 10.482 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | B | 48 | THR | 0 | -0.001 | -0.092 | 7.507 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | B | 48 | THR | 0 | -0.054 | 0.058 | 5.948 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | B | 49 | GLY | 0 | -0.025 | -0.102 | 7.395 | 0.716 | 0.716 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | B | 50 | ALA | 0 | 0.089 | -0.014 | 8.132 | -0.372 | -0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | B | 50 | ALA | 0 | -0.075 | 0.097 | 7.377 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | B | 51 | GLY | 0 | -0.007 | -0.104 | 9.453 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | B | 52 | ALA | 0 | 0.211 | 0.058 | 12.287 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | B | 52 | ALA | 0 | -0.110 | 0.092 | 14.784 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | B | 53 | LEU | 0 | 0.098 | -0.115 | 14.227 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | B | 53 | LEU | 0 | -0.090 | 0.132 | 13.911 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | B | 54 | TRP | 0 | 0.063 | -0.102 | 14.316 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | B | 54 | TRP | 0 | -0.078 | 0.080 | 10.654 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | B | 55 | GLU | 0 | 0.080 | -0.106 | 15.629 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | B | 55 | GLU | -1 | -0.955 | -0.842 | 15.492 | 0.440 | 0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | B | 56 | ALA | 0 | 0.130 | -0.096 | 17.707 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | B | 56 | ALA | 0 | -0.090 | 0.102 | 19.475 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | B | 57 | MET | 0 | 0.098 | -0.099 | 18.912 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | B | 57 | MET | 0 | -0.142 | 0.089 | 17.462 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | B | 58 | LEU | 0 | 0.102 | -0.106 | 19.445 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | B | 58 | LEU | 0 | -0.123 | 0.101 | 17.096 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | B | 59 | ASP | 0 | 0.086 | -0.111 | 20.889 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | B | 59 | ASP | -1 | -0.869 | -0.763 | 22.297 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | B | 60 | PRO | 0 | -0.016 | -0.111 | 23.234 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | B | 61 | SER | 0 | -0.016 | -0.006 | 26.744 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | B | 61 | SER | 0 | -0.063 | 0.042 | 26.870 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | B | 62 | MET | 0 | 0.000 | -0.148 | 25.184 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | B | 62 | MET | 0 | -0.077 | 0.133 | 23.536 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | B | 63 | VAL | 0 | 0.095 | -0.092 | 26.662 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | B | 63 | VAL | 0 | -0.075 | 0.111 | 27.630 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | B | 64 | ALA | 0 | 0.191 | -0.073 | 28.515 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | B | 64 | ALA | 0 | -0.130 | 0.076 | 31.975 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | B | 65 | LYS | 0 | -0.044 | -0.129 | 28.241 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | B | 65 | LYS | 1 | 0.913 | 1.058 | 27.452 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | B | 66 | VAL | 0 | 0.100 | -0.073 | 26.023 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | B | 66 | VAL | 0 | -0.091 | 0.116 | 24.171 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | B | 67 | GLU | 0 | 0.108 | -0.115 | 27.024 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | B | 67 | GLU | -1 | -0.988 | -0.869 | 30.388 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | B | 68 | ALA | 0 | 0.072 | -0.072 | 30.265 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | B | 68 | ALA | 0 | -0.127 | 0.055 | 30.718 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | B | 69 | ILE | 0 | 0.004 | -0.104 | 27.297 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | B | 69 | ILE | 0 | -0.137 | 0.089 | 25.111 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | B | 70 | ASP | 0 | 0.182 | -0.089 | 27.949 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | B | 70 | ASP | -1 | -0.910 | -0.797 | 26.946 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | B | 71 | ALA | 0 | 0.202 | -0.018 | 28.107 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | B | 71 | ALA | 0 | -0.079 | 0.107 | 32.129 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | B | 72 | GLU | 0 | 0.054 | -0.131 | 28.909 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | B | 72 | GLU | -1 | -0.957 | -0.826 | 28.257 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | B | 73 | ALA | 0 | 0.118 | -0.096 | 24.887 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | B | 73 | ALA | 0 | -0.096 | 0.110 | 24.010 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | B | 74 | ALA | 0 | 0.062 | -0.129 | 24.708 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | B | 74 | ALA | 0 | -0.042 | 0.138 | 27.991 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | B | 75 | ALA | 0 | 0.104 | -0.094 | 26.529 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | B | 75 | ALA | 0 | -0.066 | 0.111 | 28.538 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | B | 76 | MET | 0 | 0.058 | -0.114 | 23.813 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | B | 76 | MET | 0 | -0.103 | 0.108 | 22.471 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | B | 77 | VAL | 0 | 0.056 | -0.120 | 21.770 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | B | 77 | VAL | 0 | -0.099 | 0.104 | 21.227 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | B | 78 | GLU | 0 | 0.063 | -0.120 | 22.830 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | B | 78 | GLU | -1 | -0.859 | -0.751 | 27.113 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | B | 79 | HIS | 0 | 0.127 | -0.090 | 25.090 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | B | 79 | HIS | 0 | -0.045 | 0.116 | 24.663 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | B | 80 | MET | 0 | 0.119 | -0.109 | 20.549 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | B | 80 | MET | 0 | -0.126 | 0.108 | 17.273 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | B | 81 | ARG | 0 | 0.103 | -0.095 | 21.484 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | B | 81 | ARG | 1 | 0.710 | 0.997 | 22.748 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | B | 82 | SER | 0 | 0.007 | -0.098 | 22.591 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | B | 82 | SER | 0 | -0.077 | 0.055 | 26.465 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | B | 83 | TYR | 0 | 0.196 | -0.068 | 23.611 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | B | 83 | TYR | 0 | -0.135 | 0.037 | 20.692 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | B | 84 | GLN | 0 | -0.002 | -0.148 | 20.132 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | B | 84 | GLN | 0 | -0.050 | 0.114 | 18.304 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | B | 85 | ALA | 0 | 0.147 | -0.056 | 21.393 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | B | 85 | ALA | 0 | -0.097 | 0.102 | 24.474 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | B | 86 | VAL | 0 | 0.110 | -0.094 | 24.163 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | B | 86 | VAL | 0 | -0.118 | 0.103 | 26.446 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | B | 87 | ARG | 0 | 0.077 | -0.090 | 23.180 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | B | 87 | ARG | 1 | 0.715 | 0.962 | 16.418 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | B | 88 | THR | 0 | -0.010 | -0.118 | 21.990 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | B | 88 | THR | 0 | -0.056 | 0.043 | 20.954 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | B | 89 | ASN | 0 | 0.116 | -0.054 | 22.691 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | B | 89 | ASN | 0 | -0.084 | 0.069 | 27.111 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | B | 90 | PHE | 0 | 0.115 | -0.070 | 26.359 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | B | 90 | PHE | 0 | -0.115 | 0.079 | 26.197 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | B | 91 | PHE | 0 | 0.041 | -0.120 | 23.564 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | B | 91 | PHE | 0 | -0.077 | 0.099 | 22.165 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | B | 92 | ASP | 0 | 0.120 | -0.109 | 24.926 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | B | 92 | ASP | -1 | -0.852 | -0.736 | 23.310 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | B | 93 | THR | 0 | 0.054 | -0.076 | 25.738 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | B | 93 | THR | 0 | -0.057 | 0.067 | 29.128 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | B | 94 | TYR | 0 | 0.087 | -0.063 | 27.939 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | B | 94 | TYR | 0 | -0.157 | 0.066 | 25.495 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | B | 95 | PHE | 0 | 0.061 | -0.121 | 26.246 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | B | 95 | PHE | 0 | -0.067 | 0.114 | 21.788 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | B | 96 | ASN | 0 | 0.129 | -0.082 | 27.590 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | B | 96 | ASN | 0 | -0.073 | 0.091 | 28.803 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | B | 97 | ASN | 0 | 0.140 | -0.063 | 30.422 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | B | 97 | ASN | 0 | -0.122 | 0.055 | 32.088 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | B | 98 | ALA | 0 | 0.076 | -0.113 | 30.442 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | B | 98 | ALA | 0 | -0.058 | 0.105 | 29.605 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | B | 99 | VAL | 0 | 0.016 | -0.128 | 31.192 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | B | 99 | VAL | 0 | -0.062 | 0.121 | 29.389 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | B | 100 | ILE | 0 | 0.093 | -0.065 | 32.043 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | B | 100 | ILE | 0 | -0.077 | 0.117 | 34.289 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | B | 101 | ASP | 0 | 0.043 | -0.116 | 35.194 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | B | 101 | ASP | -1 | -0.907 | -0.784 | 35.279 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | B | 102 | GLY | 0 | 0.018 | -0.110 | 35.410 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | B | 103 | ILE | 0 | 0.047 | -0.032 | 31.731 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | B | 103 | ILE | 0 | -0.102 | 0.117 | 29.808 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | B | 104 | ARG | 0 | 0.041 | -0.111 | 30.516 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | B | 104 | ARG | 1 | 0.761 | 1.019 | 31.478 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | B | 105 | GLN | 0 | 0.197 | -0.068 | 27.465 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | B | 105 | GLN | 0 | -0.131 | 0.088 | 26.695 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | B | 106 | PHE | 0 | 0.026 | -0.112 | 24.708 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | B | 106 | PHE | 0 | -0.078 | 0.099 | 24.015 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | B | 107 | VAL | 0 | 0.109 | -0.092 | 21.544 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | B | 107 | VAL | 0 | -0.085 | 0.111 | 20.561 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | B | 108 | ILE | 0 | 0.053 | -0.107 | 18.440 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | B | 108 | ILE | 0 | -0.082 | 0.089 | 16.942 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | B | 109 | LEU | 0 | 0.076 | -0.081 | 17.141 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | B | 109 | LEU | 0 | -0.093 | 0.060 | 17.937 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | B | 110 | ALA | 0 | 0.171 | -0.055 | 12.974 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | B | 110 | ALA | 0 | -0.104 | 0.096 | 13.008 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | B | 111 | SER | 0 | 0.055 | -0.072 | 13.459 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | B | 111 | SER | 0 | -0.104 | 0.032 | 12.772 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | B | 112 | GLY | 0 | 0.022 | -0.088 | 9.679 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | B | 113 | LEU | 0 | 0.001 | -0.027 | 10.712 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | B | 113 | LEU | 0 | -0.062 | 0.096 | 8.098 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | B | 114 | ASP | 0 | 0.118 | -0.100 | 11.629 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | B | 114 | ASP | -1 | -0.848 | -0.760 | 15.546 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | B | 115 | SER | 0 | 0.083 | -0.057 | 15.081 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | B | 115 | SER | 0 | -0.034 | 0.049 | 16.374 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | B | 116 | ARG | 0 | 0.054 | -0.072 | 17.128 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | B | 116 | ARG | 1 | 0.670 | 0.944 | 19.151 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | B | 117 | ALA | 0 | 0.090 | -0.111 | 18.978 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | B | 117 | ALA | 0 | -0.029 | 0.109 | 18.420 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | B | 118 | TYR | 0 | -0.075 | -0.145 | 19.306 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | B | 118 | TYR | 0 | -0.039 | 0.084 | 15.800 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | B | 119 | ARG | 0 | 0.102 | -0.039 | 20.573 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | B | 119 | ARG | 1 | 0.715 | 0.939 | 20.037 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | B | 120 | LEU | 0 | 0.055 | -0.079 | 22.695 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | B | 120 | LEU | 0 | -0.089 | 0.084 | 23.272 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | B | 121 | ASP | 0 | 0.076 | -0.125 | 25.270 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | B | 121 | ASP | -1 | -0.994 | -0.825 | 29.164 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | B | 122 | TRP | 0 | -0.013 | -0.147 | 27.487 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | B | 122 | TRP | 0 | -0.086 | 0.115 | 22.866 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | B | 123 | PRO | 0 | 0.040 | -0.086 | 28.718 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | B | 124 | THR | 0 | 0.068 | 0.014 | 30.726 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | B | 124 | THR | 0 | 0.002 | 0.091 | 31.172 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | B | 125 | GLY | 0 | -0.050 | -0.106 | 30.843 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | B | 126 | THR | 0 | -0.038 | -0.007 | 28.587 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | B | 126 | THR | 0 | -0.048 | 0.060 | 26.713 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | B | 127 | THR | 0 | 0.068 | -0.085 | 25.433 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | B | 127 | THR | 0 | -0.032 | 0.088 | 25.191 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | B | 128 | VAL | 0 | 0.052 | -0.094 | 22.155 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | B | 128 | VAL | 0 | -0.063 | 0.110 | 20.341 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | B | 129 | TYR | 0 | 0.092 | -0.078 | 20.135 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | B | 129 | TYR | 0 | -0.099 | 0.070 | 20.395 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | B | 130 | GLU | 0 | 0.109 | -0.106 | 15.810 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | B | 130 | GLU | -1 | -0.836 | -0.746 | 14.282 | -0.494 | -0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | B | 131 | ILE | 0 | 0.088 | -0.084 | 15.398 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | B | 131 | ILE | 0 | -0.076 | 0.093 | 15.105 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | B | 132 | ASP | 0 | 0.109 | -0.085 | 11.132 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | B | 132 | ASP | -1 | -0.900 | -0.832 | 9.921 | -0.927 | -0.927 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | B | 133 | GLN | 0 | 0.138 | -0.079 | 7.556 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | B | 133 | GLN | 0 | -0.196 | 0.046 | 6.192 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | B | 134 | PRO | 0 | 0.026 | -0.094 | 8.538 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | B | 135 | LYS | 0 | 0.051 | 0.001 | 4.759 | 0.416 | 0.438 | -0.002 | -0.003 | -0.016 | 0.000 |
| 235 | B | 135 | LYS | 1 | 0.906 | 1.055 | 3.733 | 1.867 | 1.925 | 0.003 | 0.056 | -0.117 | 0.000 |
| 236 | B | 136 | VAL | 0 | 0.076 | -0.075 | 5.255 | -0.988 | -1.006 | -0.002 | -0.006 | 0.026 | 0.000 |
| 237 | B | 136 | VAL | 0 | -0.063 | 0.119 | 4.984 | -0.052 | -0.009 | -0.001 | -0.010 | -0.032 | 0.000 |
| 238 | B | 137 | LEU | 0 | 0.081 | -0.099 | 6.097 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | B | 137 | LEU | 0 | -0.077 | 0.102 | 10.483 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | B | 138 | ALA | 0 | 0.178 | -0.050 | 8.539 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | B | 138 | ALA | 0 | -0.089 | 0.093 | 7.746 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | B | 139 | TYR | 0 | 0.051 | -0.080 | 6.029 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | B | 139 | TYR | 0 | -0.120 | 0.063 | 5.183 | -0.271 | -0.247 | -0.001 | -0.004 | -0.019 | 0.000 |
| 244 | B | 140 | LYS | 0 | 0.152 | -0.055 | 7.301 | 0.367 | 0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | B | 140 | LYS | 1 | 0.657 | 0.975 | 9.883 | 0.522 | 0.522 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | B | 141 | SER | 0 | 0.002 | -0.089 | 10.108 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | B | 141 | SER | 0 | -0.040 | 0.059 | 12.565 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | B | 142 | THR | 0 | 0.026 | -0.128 | 11.159 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | B | 142 | THR | 0 | -0.060 | 0.058 | 10.083 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | B | 143 | THR | 0 | 0.043 | -0.045 | 11.251 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | B | 143 | THR | 0 | -0.081 | 0.052 | 9.736 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | B | 144 | LEU | 0 | 0.065 | -0.076 | 12.383 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | B | 144 | LEU | 0 | -0.094 | 0.078 | 13.739 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | B | 145 | ALA | 0 | 0.155 | -0.070 | 15.377 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | B | 145 | ALA | 0 | -0.088 | 0.089 | 15.933 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | B | 146 | GLU | 0 | 0.011 | -0.130 | 15.620 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | B | 146 | GLU | -1 | -1.033 | -0.853 | 14.361 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | B | 147 | HIS | 0 | -0.024 | -0.135 | 16.988 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | B | 147 | HIS | 0 | -0.140 | 0.067 | 14.753 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | B | 148 | GLY | 0 | 0.000 | -0.124 | 18.708 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | B | 149 | VAL | 0 | 0.064 | -0.006 | 19.344 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | B | 149 | VAL | 0 | -0.131 | 0.100 | 18.394 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | B | 150 | THR | 0 | 0.015 | -0.103 | 19.014 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | B | 150 | THR | 0 | -0.001 | 0.085 | 21.630 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | B | 151 | PRO | 0 | -0.051 | -0.131 | 19.135 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | B | 152 | THR | 0 | 0.038 | 0.031 | 21.454 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | B | 152 | THR | 0 | -0.042 | 0.069 | 24.076 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | B | 153 | ALA | 0 | 0.083 | -0.087 | 23.586 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | B | 153 | ALA | 0 | -0.051 | 0.081 | 23.595 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | B | 154 | ASP | 0 | 0.082 | -0.083 | 23.525 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | B | 154 | ASP | -1 | -0.951 | -0.794 | 24.510 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | B | 155 | ARG | 0 | 0.152 | -0.083 | 20.026 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | B | 155 | ARG | 1 | 0.612 | 0.921 | 13.612 | 0.493 | 0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | B | 156 | ARG | 0 | 0.025 | -0.113 | 19.675 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | B | 156 | ARG | 1 | 0.698 | 0.959 | 20.923 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | B | 157 | GLU | 0 | 0.158 | -0.105 | 15.402 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | B | 157 | GLU | -1 | -0.882 | -0.759 | 13.645 | -0.695 | -0.695 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | B | 158 | VAL | 0 | 0.025 | -0.133 | 15.980 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | B | 158 | VAL | 0 | -0.134 | 0.098 | 17.153 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | B | 159 | PRO | 0 | 0.043 | -0.104 | 12.983 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | B | 160 | ILE | 0 | 0.024 | -0.004 | 13.388 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | B | 160 | ILE | 0 | -0.064 | 0.095 | 15.088 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | B | 161 | ASP | 0 | 0.141 | -0.089 | 11.870 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | B | 161 | ASP | -1 | -0.888 | -0.793 | 10.956 | -0.448 | -0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | B | 162 | LEU | 0 | 0.068 | -0.118 | 12.634 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | B | 162 | LEU | 0 | -0.069 | 0.130 | 14.523 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | B | 163 | ARG | 0 | -0.004 | -0.123 | 14.304 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | B | 163 | ARG | 1 | 0.872 | 1.064 | 13.976 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | B | 164 | GLN | 0 | 0.036 | -0.058 | 16.078 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | B | 164 | GLN | 0 | -0.119 | 0.038 | 14.313 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | B | 165 | ASP | 0 | 0.150 | -0.081 | 17.440 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | B | 165 | ASP | -1 | -0.988 | -0.848 | 20.937 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | B | 166 | TRP | 0 | 0.083 | -0.111 | 18.642 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | B | 166 | TRP | 0 | -0.075 | 0.090 | 17.716 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | B | 167 | PRO | 0 | 0.031 | -0.088 | 19.471 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | B | 168 | PRO | 0 | -0.047 | -0.035 | 22.722 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | B | 169 | ALA | 0 | 0.126 | 0.009 | 19.647 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | B | 169 | ALA | 0 | -0.060 | 0.113 | 19.035 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | B | 170 | LEU | 0 | 0.101 | -0.091 | 21.097 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | B | 170 | LEU | 0 | -0.102 | 0.103 | 20.979 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | B | 171 | ARG | 0 | 0.099 | -0.095 | 21.953 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | B | 171 | ARG | 1 | 0.837 | 1.056 | 25.960 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | B | 172 | SER | 0 | -0.006 | -0.091 | 24.007 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | B | 172 | SER | 0 | -0.016 | 0.078 | 22.928 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | B | 173 | ALA | 0 | 0.014 | -0.101 | 21.712 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | B | 173 | ALA | 0 | -0.046 | 0.123 | 20.963 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | B | 174 | GLY | 0 | -0.062 | -0.149 | 23.054 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | B | 175 | PHE | 0 | 0.167 | 0.058 | 25.122 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | B | 175 | PHE | 0 | -0.135 | 0.092 | 24.666 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | B | 176 | ASP | 0 | 0.077 | -0.150 | 26.571 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | B | 176 | ASP | -1 | -0.884 | -0.753 | 30.906 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | B | 177 | PRO | 0 | -0.049 | -0.133 | 29.335 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | B | 178 | SER | 0 | -0.001 | -0.002 | 31.039 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | B | 178 | SER | 0 | -0.095 | 0.031 | 34.596 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | B | 179 | ALA | 0 | 0.066 | -0.100 | 32.513 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | B | 179 | ALA | 0 | -0.069 | 0.113 | 31.500 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | B | 180 | ARG | 0 | 0.028 | -0.118 | 31.788 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | B | 180 | ARG | 1 | 0.771 | 0.986 | 33.115 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | B | 181 | THR | 0 | 0.081 | -0.058 | 28.256 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | B | 181 | THR | 0 | -0.048 | 0.101 | 26.230 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | B | 182 | ALA | 0 | 0.090 | -0.114 | 27.495 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | B | 182 | ALA | 0 | -0.107 | 0.115 | 27.448 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | B | 183 | TRP | 0 | 0.066 | -0.119 | 23.968 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | B | 183 | TRP | 0 | -0.119 | 0.066 | 22.595 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | B | 184 | LEU | 0 | 0.140 | -0.073 | 21.807 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | B | 184 | LEU | 0 | -0.105 | 0.120 | 20.321 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | B | 185 | ALA | 0 | 0.075 | -0.096 | 19.412 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | B | 185 | ALA | 0 | -0.105 | 0.093 | 20.542 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | B | 186 | GLU | 0 | 0.116 | -0.134 | 18.721 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | B | 186 | GLU | -1 | -0.836 | -0.742 | 18.131 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | B | 187 | GLY | 0 | 0.005 | -0.099 | 16.265 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | B | 188 | LEU | 0 | 0.068 | -0.018 | 15.099 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | B | 188 | LEU | 0 | -0.110 | 0.105 | 15.183 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | B | 189 | LEU | 0 | 0.105 | -0.122 | 16.787 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | B | 189 | LEU | 0 | -0.061 | 0.116 | 20.491 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | B | 190 | MET | 0 | 0.116 | -0.088 | 18.503 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | B | 190 | MET | 0 | -0.052 | 0.115 | 16.320 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | B | 191 | TYR | 0 | 0.032 | -0.085 | 14.802 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | B | 191 | TYR | 0 | -0.088 | 0.102 | 13.643 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | B | 192 | LEU | 0 | 0.018 | -0.166 | 16.003 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | B | 192 | LEU | 0 | -0.056 | 0.121 | 16.441 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | B | 193 | PRO | 0 | 0.017 | -0.077 | 18.518 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | B | 194 | ALA | 0 | 0.147 | 0.012 | 21.581 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | B | 194 | ALA | 0 | -0.004 | 0.158 | 26.047 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | B | 195 | THR | 0 | 0.042 | -0.066 | 24.927 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | B | 195 | THR | 0 | -0.031 | 0.054 | 24.641 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | B | 196 | ALA | 0 | 0.101 | -0.078 | 21.047 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | B | 196 | ALA | 0 | -0.078 | 0.101 | 20.326 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | B | 197 | GLN | 0 | 0.137 | -0.064 | 22.100 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | B | 197 | GLN | 0 | -0.122 | 0.080 | 23.107 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | B | 198 | ASP | 0 | 0.095 | -0.122 | 23.624 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | B | 198 | ASP | -1 | -0.966 | -0.801 | 27.466 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | B | 199 | GLY | 0 | -0.008 | -0.104 | 24.454 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | B | 200 | LEU | 0 | 0.172 | 0.037 | 22.169 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | B | 200 | LEU | 0 | -0.085 | 0.109 | 19.783 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | B | 201 | PHE | 0 | 0.032 | -0.139 | 23.134 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | B | 201 | PHE | 0 | -0.054 | 0.092 | 24.846 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | B | 202 | THR | 0 | 0.014 | -0.093 | 26.305 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | B | 202 | THR | 0 | -0.084 | 0.051 | 27.807 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | B | 203 | GLU | 0 | 0.054 | -0.131 | 25.027 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | B | 203 | GLU | -1 | -0.949 | -0.808 | 22.666 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | B | 204 | ILE | 0 | 0.063 | -0.092 | 25.897 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | B | 204 | ILE | 0 | -0.084 | 0.111 | 22.673 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | B | 205 | GLY | 0 | -0.032 | -0.124 | 26.504 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | B | 206 | GLY | 0 | -0.019 | -0.011 | 29.571 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | B | 207 | LEU | 0 | 0.024 | -0.011 | 27.694 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | B | 207 | LEU | 0 | -0.070 | 0.103 | 25.065 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | B | 208 | SER | 0 | 0.091 | -0.064 | 29.200 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | B | 208 | SER | 0 | -0.077 | 0.032 | 28.932 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | B | 209 | ALA | 0 | 0.117 | -0.090 | 30.975 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | B | 209 | ALA | 0 | -0.027 | 0.163 | 33.948 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | B | 210 | VAL | 0 | 0.085 | -0.111 | 34.071 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | B | 210 | VAL | 0 | -0.069 | 0.116 | 38.275 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | B | 211 | GLY | 0 | -0.039 | -0.119 | 36.090 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | B | 212 | SER | 0 | -0.009 | -0.022 | 31.436 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | B | 212 | SER | 0 | -0.041 | 0.069 | 30.375 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | B | 213 | ARG | 0 | 0.088 | -0.067 | 30.451 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | B | 213 | ARG | 1 | 0.709 | 0.960 | 30.363 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | B | 214 | ILE | 0 | 0.085 | -0.096 | 26.889 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | B | 214 | ILE | 0 | -0.099 | 0.100 | 24.977 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | B | 215 | ALA | 0 | 0.105 | -0.107 | 25.674 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | B | 215 | ALA | 0 | -0.061 | 0.105 | 25.387 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | B | 216 | VAL | 0 | 0.015 | -0.134 | 23.319 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | B | 216 | VAL | 0 | -0.085 | 0.094 | 23.324 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | B | 217 | GLU | 0 | 0.185 | -0.049 | 21.891 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | B | 217 | GLU | -1 | -0.843 | -0.732 | 19.532 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | B | 218 | THR | 0 | -0.074 | -0.102 | 22.363 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | B | 218 | THR | 0 | -0.034 | 0.048 | 25.817 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | B | 219 | SER | 0 | 0.055 | -0.089 | 22.181 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | B | 219 | SER | 0 | -0.022 | 0.080 | 21.683 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | B | 220 | PRO | 0 | -0.033 | -0.065 | 22.313 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | B | 221 | LEU | 0 | 0.169 | 0.042 | 24.514 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | B | 221 | LEU | 0 | -0.099 | 0.114 | 28.417 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | B | 222 | HIS | 0 | 0.000 | -0.135 | 26.333 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | B | 222 | HIS | 0 | -0.111 | 0.070 | 27.681 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | B | 223 | GLY | 0 | -0.006 | -0.128 | 22.733 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | B | 224 | ASP | 0 | 0.108 | -0.006 | 20.664 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | B | 224 | ASP | -1 | -0.957 | -0.835 | 20.577 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | B | 225 | GLU | 0 | 0.106 | -0.123 | 21.253 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | B | 225 | GLU | -1 | -0.995 | -0.843 | 25.579 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | B | 226 | TRP | 0 | 0.173 | -0.071 | 23.198 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | B | 226 | TRP | 0 | -0.103 | 0.074 | 20.835 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | B | 227 | ARG | 0 | 0.024 | -0.117 | 18.744 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | B | 227 | ARG | 1 | 0.715 | 1.003 | 13.341 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | B | 228 | GLU | 0 | 0.076 | -0.138 | 18.953 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | B | 228 | GLU | -1 | -0.948 | -0.803 | 20.693 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | B | 229 | GLN | 0 | 0.091 | -0.120 | 20.387 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | B | 229 | GLN | 0 | -0.061 | 0.125 | 23.757 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | B | 230 | MET | 0 | 0.014 | -0.123 | 18.956 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | B | 230 | MET | 0 | -0.115 | 0.055 | 18.054 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | B | 231 | GLN | 0 | 0.098 | -0.046 | 17.401 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | B | 231 | GLN | 0 | -0.066 | 0.077 | 15.470 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | B | 232 | LEU | 0 | 0.105 | -0.062 | 18.172 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | B | 232 | LEU | 0 | -0.093 | 0.093 | 22.541 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | B | 233 | ARG | 0 | 0.072 | -0.112 | 21.592 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | B | 233 | ARG | 1 | 0.715 | 0.983 | 22.780 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | B | 234 | PHE | 0 | 0.085 | -0.083 | 18.442 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | B | 234 | PHE | 0 | -0.089 | 0.053 | 16.722 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | B | 235 | ARG | 0 | 0.104 | -0.100 | 18.506 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | B | 235 | ARG | 1 | 0.895 | 1.050 | 16.819 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | B | 236 | ARG | 0 | 0.072 | -0.040 | 19.319 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | B | 236 | ARG | 1 | 0.778 | 0.998 | 24.051 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | B | 237 | VAL | 0 | 0.078 | -0.086 | 21.749 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | B | 237 | VAL | 0 | -0.073 | 0.083 | 21.131 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | B | 238 | SER | 0 | 0.046 | -0.086 | 18.149 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | B | 238 | SER | 0 | 0.011 | 0.059 | 17.601 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | B | 239 | ASP | 0 | 0.078 | -0.087 | 19.584 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | B | 239 | ASP | -1 | -0.990 | -0.844 | 19.735 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | B | 240 | ALA | 0 | 0.108 | -0.079 | 21.603 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | B | 240 | ALA | 0 | -0.106 | 0.081 | 24.725 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | B | 241 | LEU | 0 | -0.107 | -0.153 | 22.256 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | B | 241 | LEU | 0 | -0.125 | 0.057 | 21.182 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | B | 242 | GLY | 0 | 0.028 | -0.105 | 22.000 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | B | 243 | PHE | 0 | 0.034 | -0.002 | 17.653 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | B | 243 | PHE | 0 | -0.127 | 0.084 | 16.059 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | B | 244 | GLU | 0 | 0.220 | -0.079 | 17.631 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | B | 244 | GLU | -1 | -1.088 | -0.882 | 17.054 | 0.352 | 0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | B | 245 | GLN | 0 | 0.008 | -0.099 | 13.018 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | B | 245 | GLN | 0 | -0.170 | 0.048 | 10.820 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | B | 246 | ALA | 0 | 0.164 | -0.103 | 13.656 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | B | 246 | ALA | 0 | -0.077 | 0.118 | 12.954 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | B | 247 | VAL | 0 | 0.067 | -0.103 | 11.448 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | B | 247 | VAL | 0 | -0.095 | 0.089 | 13.516 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | B | 248 | ASP | 0 | 0.081 | -0.095 | 10.354 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | B | 248 | ASP | -1 | -1.044 | -0.848 | 9.715 | 0.579 | 0.579 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | B | 249 | VAL | 0 | 0.038 | -0.128 | 9.824 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | B | 249 | VAL | 0 | -0.071 | 0.095 | 12.327 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | B | 250 | GLN | 0 | 0.177 | -0.030 | 10.591 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | B | 250 | GLN | 0 | -0.114 | 0.081 | 8.833 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | B | 251 | GLU | 0 | 0.161 | -0.079 | 11.566 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | B | 251 | GLU | -1 | -0.971 | -0.832 | 14.830 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | B | 252 | LEU | 0 | 0.089 | -0.114 | 15.189 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | B | 252 | LEU | 0 | -0.090 | 0.114 | 16.499 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | B | 253 | ILE | 0 | 0.023 | -0.065 | 17.254 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | B | 253 | ILE | 0 | -0.120 | 0.055 | 14.576 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | B | 254 | TYR | 0 | 0.072 | -0.064 | 18.426 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | B | 254 | TYR | 0 | -0.203 | 0.025 | 16.612 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | B | 255 | HIS | 0 | 0.275 | -0.086 | 20.853 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | B | 255 | HIS | 0 | -0.069 | 0.121 | 23.535 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | B | 256 | ASP | 0 | 0.106 | -0.089 | 24.006 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | B | 256 | ASP | -1 | -1.006 | -0.857 | 25.824 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | B | 257 | GLU | 0 | 0.070 | -0.116 | 26.831 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | B | 257 | GLU | -1 | -0.954 | -0.833 | 30.310 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | B | 258 | ASN | 0 | 0.022 | -0.076 | 29.814 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | B | 258 | ASN | 0 | -0.181 | 0.016 | 31.201 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | B | 259 | ARG | 0 | 0.186 | -0.100 | 27.263 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | B | 259 | ARG | 1 | 0.702 | 1.005 | 21.470 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | B | 260 | ALA | 0 | 0.039 | -0.090 | 28.520 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | B | 260 | ALA | 0 | -0.092 | 0.091 | 29.366 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | B | 261 | VAL | 0 | 0.123 | -0.111 | 28.831 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | B | 261 | VAL | 0 | -0.052 | 0.139 | 31.884 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | B | 262 | VAL | 0 | 0.026 | -0.125 | 28.280 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | B | 262 | VAL | 0 | -0.028 | 0.131 | 26.176 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | B | 263 | ALA | 0 | 0.166 | -0.085 | 29.543 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | B | 263 | ALA | 0 | -0.043 | 0.118 | 32.605 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | B | 264 | ASP | 0 | 0.068 | -0.129 | 32.641 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | B | 264 | ASP | -1 | -0.909 | -0.804 | 34.430 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | B | 265 | TRP | 0 | 0.110 | -0.096 | 31.602 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | B | 265 | TRP | 0 | -0.100 | 0.087 | 30.189 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | B | 266 | LEU | 0 | -0.006 | -0.117 | 31.813 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | B | 266 | LEU | 0 | -0.024 | 0.125 | 28.671 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | B | 267 | ASN | 0 | 0.077 | -0.064 | 32.545 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | B | 267 | ASN | 0 | -0.091 | 0.069 | 36.389 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | B | 268 | ARG | 0 | 0.047 | -0.076 | 35.568 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | B | 268 | ARG | 1 | 0.765 | 0.995 | 36.144 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | B | 269 | HIS | 0 | -0.068 | -0.146 | 34.144 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | B | 269 | HIS | 1 | 0.820 | 1.007 | 33.442 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | B | 270 | GLY | 0 | 0.082 | -0.047 | 34.210 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | B | 271 | TRP | 0 | 0.001 | -0.029 | 33.900 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | B | 271 | TRP | 0 | -0.008 | 0.103 | 29.315 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | B | 272 | ARG | 0 | 0.162 | -0.049 | 35.366 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | B | 272 | ARG | 1 | 0.773 | 1.034 | 38.006 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | B | 273 | ALA | 0 | 0.073 | -0.126 | 33.541 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | B | 273 | ALA | 0 | -0.054 | 0.107 | 32.631 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | B | 274 | THR | 0 | -0.016 | -0.092 | 33.442 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | B | 274 | THR | 0 | -0.015 | 0.060 | 34.765 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | B | 275 | ALA | 0 | 0.072 | -0.113 | 31.758 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | B | 275 | ALA | 0 | -0.034 | 0.135 | 32.076 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | B | 276 | GLN | 0 | 0.095 | -0.085 | 31.270 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | B | 276 | GLN | 0 | -0.192 | 0.063 | 31.357 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | B | 277 | SER | 0 | 0.065 | -0.078 | 30.372 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | B | 277 | SER | 0 | -0.049 | 0.052 | 31.924 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | B | 278 | ALA | 0 | 0.116 | -0.089 | 27.318 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | B | 278 | ALA | 0 | -0.060 | 0.119 | 26.808 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | B | 279 | PRO | 0 | 0.039 | -0.098 | 28.740 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | B | 280 | ASP | 0 | 0.136 | 0.031 | 31.164 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | B | 280 | ASP | -1 | -0.905 | -0.769 | 34.001 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | B | 281 | GLU | 0 | 0.052 | -0.123 | 30.722 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | B | 281 | GLU | -1 | -0.823 | -0.740 | 29.531 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | B | 282 | MET | 0 | 0.029 | -0.144 | 30.118 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | B | 282 | MET | 0 | -0.110 | 0.096 | 27.159 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | B | 283 | ARG | 0 | 0.057 | -0.101 | 30.972 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | B | 283 | ARG | 1 | 0.819 | 1.028 | 34.264 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | B | 284 | ARG | 0 | 0.108 | -0.060 | 34.613 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | B | 284 | ARG | 1 | 0.697 | 0.951 | 32.559 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 516 | B | 285 | VAL | 0 | -0.076 | -0.157 | 32.699 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 517 | B | 285 | VAL | 0 | -0.105 | 0.104 | 30.583 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 518 | B | 286 | GLY | 0 | 0.032 | -0.096 | 33.972 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 519 | B | 287 | ARG | 0 | 0.017 | 0.001 | 30.168 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 520 | B | 287 | ARG | 1 | 0.712 | 0.945 | 26.750 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 521 | B | 288 | TRP | 0 | 0.142 | -0.107 | 30.297 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 522 | B | 288 | TRP | 0 | -0.170 | 0.061 | 29.395 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 523 | B | 289 | GLY | 0 | 0.003 | -0.085 | 31.535 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 524 | B | 290 | ASP | 0 | 0.037 | -0.031 | 31.998 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 525 | B | 290 | ASP | -1 | -0.932 | -0.802 | 34.554 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 526 | B | 291 | GLY | 0 | 0.006 | -0.117 | 33.780 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 527 | B | 292 | VAL | 0 | 0.043 | -0.021 | 29.196 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 528 | B | 292 | VAL | 0 | -0.077 | 0.120 | 27.122 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 529 | B | 293 | PRO | 0 | -0.019 | -0.113 | 27.505 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 530 | B | 294 | MET | 0 | 0.044 | 0.008 | 28.397 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 531 | B | 294 | MET | 0 | -0.047 | 0.113 | 26.228 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 532 | B | 295 | ALA | 0 | 0.106 | -0.108 | 30.147 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 533 | B | 295 | ALA | 0 | -0.066 | 0.097 | 31.824 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 534 | B | 296 | ASP | 0 | -0.003 | -0.131 | 31.833 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 535 | B | 296 | ASP | -1 | -0.959 | -0.846 | 34.260 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 536 | B | 297 | ASP | 0 | 0.070 | -0.119 | 31.842 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 537 | B | 297 | ASP | -1 | -0.875 | -0.772 | 30.476 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 538 | B | 298 | LYS | 0 | 0.150 | -0.040 | 30.923 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 539 | B | 298 | LYS | 1 | 0.780 | 0.999 | 32.837 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 540 | B | 299 | ASP | 0 | 0.058 | -0.105 | 30.071 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 541 | B | 299 | ASP | -1 | -0.987 | -0.850 | 29.806 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 542 | B | 300 | ALA | 0 | 0.067 | -0.125 | 26.698 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 543 | B | 300 | ALA | 0 | -0.016 | 0.137 | 26.766 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 544 | B | 301 | PHE | 0 | -0.032 | -0.134 | 25.476 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 545 | B | 301 | PHE | 0 | -0.112 | 0.076 | 26.404 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 546 | B | 302 | ALA | 0 | 0.134 | -0.054 | 24.251 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 547 | B | 302 | ALA | 0 | -0.043 | 0.089 | 23.374 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 548 | B | 303 | GLU | 0 | 0.010 | -0.138 | 25.475 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 549 | B | 303 | GLU | -1 | -1.008 | -0.863 | 28.586 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 550 | B | 304 | PHE | 0 | 0.125 | -0.093 | 26.336 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 551 | B | 304 | PHE | 0 | -0.110 | 0.105 | 24.080 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 552 | B | 305 | VAL | 0 | 0.106 | -0.092 | 27.144 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 553 | B | 305 | VAL | 0 | -0.116 | 0.087 | 27.988 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 554 | B | 306 | THR | 0 | 0.037 | -0.089 | 28.045 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 555 | B | 306 | THR | 0 | -0.020 | 0.079 | 29.452 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 556 | B | 307 | ALA | 0 | 0.064 | -0.102 | 30.584 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 557 | B | 307 | ALA | 0 | -0.061 | 0.116 | 31.162 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 558 | B | 308 | HIS | 0 | -0.008 | -0.087 | 31.815 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 559 | B | 308 | HIS | 0 | -0.037 | 0.088 | 34.991 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 560 | B | 309 | ARG | 0 | 0.148 | -0.117 | 34.001 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 561 | B | 309 | ARG | 1 | 0.715 | 1.058 | 32.518 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 562 | B | 310 | LEU | 0 | -0.066 | -0.137 | 34.803 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 563 | B | 310 | LEU | 0 | 0.042 | 0.047 | 37.868 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |