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: J21K9
Calculation Name: 5FHG-B-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 5FHG
Chain ID: B
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 | OptAll |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Structure Preparation |
| Water | No |
| Procedure | Auto-FMO protocol ver. 2.20220422 |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 594 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -4553937.688624 |
|---|---|
| FMO2-HF: Nuclear repulsion | 4428897.427456 |
| FMO2-HF: Total energy | -125040.261168 |
| FMO2-MP2: Total energy | -125403.939467 |
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:20:ASP)
Summations of interaction energy for
fragment #1(B:20:ASP)
| 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. |
| -17.884 | -15.778 | 9.912 | -5.377 | -6.639 | -0.004 |
Interaction energy analysis for fragmet #1(B:20:ASP)
| 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 | 21 | GLU | -1 | -0.893 | -0.812 | 1.944 | -5.128 | -8.503 | 7.539 | -1.752 | -2.411 | -0.037 |
| 5 | B | 22 | ASN | 0 | 0.048 | -0.092 | 2.148 | -2.612 | -1.163 | 1.069 | -0.842 | -1.676 | 0.007 |
| 6 | B | 22 | ASN | 0 | -0.183 | 0.023 | 2.423 | -4.435 | -1.530 | 1.177 | -2.386 | -1.695 | 0.025 |
| 7 | B | 23 | ASN | 0 | 0.141 | -0.048 | 3.994 | 1.869 | 2.110 | 0.001 | -0.044 | -0.198 | 0.001 |
| 8 | B | 23 | ASN | 0 | -0.097 | 0.077 | 7.606 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | B | 24 | VAL | 0 | 0.022 | -0.115 | 7.307 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | B | 24 | VAL | 0 | -0.055 | 0.093 | 7.047 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | B | 25 | PHE | 0 | 0.071 | -0.072 | 9.703 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | B | 25 | PHE | 0 | -0.099 | 0.057 | 14.226 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | B | 26 | VAL | 0 | 0.044 | -0.124 | 13.509 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | B | 26 | VAL | 0 | -0.064 | 0.126 | 13.136 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | B | 27 | THR | 0 | -0.071 | -0.174 | 15.528 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | B | 27 | THR | 0 | 0.024 | 0.032 | 18.109 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | B | 48 | ASN | 0 | 0.056 | 0.006 | 10.326 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | B | 48 | ASN | 0 | -0.119 | 0.054 | 11.313 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | B | 49 | CYS | 0 | 0.185 | -0.108 | 10.804 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | B | 49 | CYS | 0 | -0.160 | 0.101 | 10.670 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | B | 50 | ILE | 0 | -0.001 | -0.107 | 11.600 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | B | 50 | ILE | 0 | -0.039 | 0.092 | 14.062 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | B | 51 | VAL | 0 | 0.124 | -0.116 | 13.436 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | B | 51 | VAL | 0 | -0.088 | 0.117 | 14.789 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | B | 52 | ALA | 0 | 0.084 | -0.097 | 16.033 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | B | 52 | ALA | 0 | -0.071 | 0.095 | 17.445 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | B | 53 | ALA | 0 | 0.097 | -0.086 | 18.240 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | B | 53 | ALA | 0 | -0.067 | 0.120 | 20.992 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | B | 54 | PRO | 0 | -0.016 | -0.110 | 20.882 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | B | 55 | THR | 0 | -0.065 | -0.019 | 23.567 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | B | 55 | THR | 0 | 0.002 | 0.083 | 26.357 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | B | 56 | GLY | 0 | 0.098 | -0.060 | 25.601 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | B | 57 | ILE | 0 | 0.136 | 0.048 | 27.114 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | B | 57 | ILE | 0 | -0.104 | 0.081 | 28.992 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | B | 58 | ALA | 0 | 0.108 | -0.083 | 24.698 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | B | 58 | ALA | 0 | -0.106 | 0.077 | 23.750 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | B | 59 | ALA | 0 | 0.120 | -0.081 | 22.527 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | B | 59 | ALA | 0 | -0.095 | 0.096 | 23.485 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | B | 60 | ILE | 0 | 0.062 | -0.090 | 23.286 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | B | 60 | ILE | 0 | -0.124 | 0.088 | 26.936 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | B | 61 | ASN | 0 | 0.080 | -0.070 | 25.332 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | B | 61 | ASN | 0 | -0.143 | 0.041 | 25.674 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | B | 62 | ALA | 0 | 0.070 | -0.117 | 20.824 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | B | 62 | ALA | 0 | -0.038 | 0.131 | 19.748 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | B | 63 | GLY | 0 | -0.064 | -0.107 | 20.146 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | B | 64 | GLY | 0 | 0.022 | 0.009 | 19.870 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | B | 65 | VAL | 0 | 0.041 | -0.009 | 20.187 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | B | 65 | VAL | 0 | -0.072 | 0.123 | 19.624 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | B | 66 | THR | 0 | 0.108 | -0.073 | 21.343 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | B | 66 | THR | 0 | -0.044 | 0.073 | 24.804 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | B | 67 | LEU | 0 | 0.119 | -0.074 | 20.453 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | B | 67 | LEU | 0 | -0.053 | 0.124 | 17.904 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | B | 68 | HIS | 0 | 0.077 | -0.089 | 21.365 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | B | 68 | HIS | 0 | -0.126 | 0.061 | 25.516 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | B | 69 | SER | 0 | 0.026 | -0.082 | 24.668 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | B | 69 | SER | 0 | -0.061 | 0.043 | 23.687 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | B | 70 | LEU | 0 | 0.076 | -0.110 | 19.985 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | B | 70 | LEU | 0 | -0.070 | 0.137 | 16.569 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | B | 71 | PHE | 0 | 0.047 | -0.100 | 20.609 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | B | 71 | PHE | 0 | -0.027 | 0.128 | 15.417 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | B | 72 | GLY | 0 | 0.089 | -0.075 | 21.392 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | B | 73 | ILE | 0 | 0.035 | -0.038 | 24.718 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | B | 73 | ILE | 0 | -0.081 | 0.124 | 21.311 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | B | 74 | PRO | 0 | 0.029 | -0.085 | 25.602 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | B | 75 | PHE | 0 | 0.056 | -0.009 | 28.678 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | B | 75 | PHE | 0 | -0.085 | 0.111 | 29.114 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | B | 76 | GLY | 0 | 0.043 | -0.094 | 30.051 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | B | 77 | PRO | 0 | -0.030 | -0.015 | 29.452 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | B | 78 | ILE | 0 | 0.072 | 0.006 | 27.656 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | B | 78 | ILE | 0 | -0.094 | 0.099 | 26.223 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | B | 79 | THR | 0 | 0.065 | -0.088 | 27.164 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | B | 79 | THR | 0 | -0.069 | 0.044 | 30.400 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | B | 80 | PRO | 0 | 0.019 | -0.088 | 25.977 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | B | 81 | TYR | 0 | 0.057 | 0.006 | 27.418 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | B | 81 | TYR | 0 | -0.072 | 0.101 | 30.679 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | B | 82 | ASP | 0 | 0.120 | -0.111 | 30.667 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | B | 82 | ASP | -1 | -0.845 | -0.742 | 29.850 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | B | 83 | ARG | 0 | -0.048 | -0.125 | 29.256 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | B | 83 | ARG | 1 | 0.839 | 1.043 | 28.702 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | B | 84 | LEU | 0 | 0.088 | -0.118 | 26.504 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | B | 84 | LEU | 0 | -0.093 | 0.114 | 24.044 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | B | 85 | GLU | 0 | 0.126 | -0.084 | 27.820 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | B | 85 | GLU | -1 | -0.956 | -0.838 | 30.495 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | B | 86 | ASN | 0 | 0.013 | -0.074 | 25.712 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | B | 86 | ASN | 0 | -0.023 | 0.103 | 23.796 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | B | 87 | LYS | 0 | 0.143 | -0.049 | 26.684 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | B | 87 | LYS | 1 | 0.732 | 0.982 | 30.303 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | B | 88 | PHE | 0 | 0.068 | -0.141 | 24.588 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | B | 88 | PHE | 0 | -0.061 | 0.104 | 21.850 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | B | 89 | SER | 0 | 0.060 | -0.033 | 26.015 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | B | 89 | SER | 0 | -0.042 | 0.042 | 26.677 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | B | 90 | GLU | 0 | 0.145 | -0.097 | 24.991 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | B | 90 | GLU | -1 | -1.021 | -0.843 | 25.957 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | B | 91 | TYR | 0 | 0.144 | -0.063 | 23.762 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | B | 91 | TYR | 0 | -0.092 | 0.072 | 24.459 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | B | 92 | LYS | 0 | 0.096 | -0.065 | 22.009 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | B | 92 | LYS | 1 | 0.695 | 0.974 | 20.956 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | B | 93 | VAL | 0 | 0.076 | -0.102 | 20.390 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | B | 93 | VAL | 0 | -0.085 | 0.099 | 20.986 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | B | 94 | GLU | 0 | 0.144 | -0.077 | 19.105 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | B | 94 | GLU | -1 | -0.963 | -0.831 | 20.119 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | B | 95 | LEU | 0 | 0.158 | -0.074 | 17.901 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | B | 95 | LEU | 0 | -0.161 | 0.065 | 17.802 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | B | 96 | LEU | 0 | 0.019 | -0.094 | 15.947 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | B | 96 | LEU | 0 | -0.115 | 0.050 | 16.681 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | B | 97 | LEU | 0 | 0.072 | -0.099 | 14.470 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | B | 97 | LEU | 0 | -0.070 | 0.105 | 16.057 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | B | 98 | LYS | 0 | 0.083 | -0.075 | 13.859 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | B | 98 | LYS | 1 | 0.740 | 0.994 | 15.104 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | B | 99 | MET | 0 | 0.162 | -0.059 | 12.285 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | B | 99 | MET | 0 | -0.208 | 0.059 | 11.403 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | B | 100 | GLU | 0 | 0.117 | -0.099 | 8.130 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | B | 100 | GLU | -1 | -0.937 | -0.807 | 7.066 | -0.483 | -0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | B | 101 | LEU | 0 | 0.104 | -0.100 | 6.935 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | B | 101 | LEU | 0 | -0.146 | 0.080 | 6.430 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | B | 102 | LEU | 0 | 0.096 | -0.106 | 8.194 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | B | 102 | LEU | 0 | -0.142 | 0.081 | 10.992 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | B | 103 | ILE | 0 | 0.146 | -0.080 | 10.846 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | B | 103 | ILE | 0 | -0.102 | 0.089 | 11.056 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | B | 104 | ILE | 0 | 0.012 | -0.110 | 12.698 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | B | 104 | ILE | 0 | -0.089 | 0.078 | 13.943 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | B | 105 | ASP | 0 | 0.084 | -0.105 | 15.723 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | B | 105 | ASP | -1 | -0.892 | -0.817 | 18.217 | 0.555 | 0.555 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | B | 106 | GLU | 0 | 0.114 | -0.099 | 18.450 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | B | 106 | GLU | -1 | -0.935 | -0.795 | 22.639 | 0.401 | 0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | B | 107 | ILE | 0 | 0.094 | -0.127 | 18.380 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | B | 107 | ILE | 0 | -0.088 | 0.104 | 16.644 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | B | 108 | SER | 0 | 0.009 | -0.106 | 19.707 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | B | 108 | SER | 0 | -0.077 | 0.046 | 23.003 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | B | 109 | MET | 0 | 0.042 | -0.088 | 22.982 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | B | 109 | MET | 0 | -0.121 | 0.074 | 24.686 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | B | 110 | VAL | 0 | 0.043 | -0.137 | 21.156 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | B | 110 | VAL | 0 | -0.100 | 0.114 | 19.754 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | B | 111 | ARG | 0 | 0.174 | -0.063 | 22.653 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | B | 111 | ARG | 1 | 0.679 | 0.939 | 25.731 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | B | 112 | PRO | 0 | -0.022 | -0.100 | 21.968 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | B | 113 | ASP | 0 | 0.093 | 0.014 | 21.725 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | B | 113 | ASP | -1 | -0.726 | -0.710 | 25.626 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | B | 114 | ILE | 0 | 0.069 | -0.092 | 22.590 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | B | 114 | ILE | 0 | -0.089 | 0.091 | 21.266 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | B | 115 | LEU | 0 | 0.015 | -0.118 | 18.417 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | B | 115 | LEU | 0 | -0.032 | 0.115 | 16.426 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | B | 116 | ASP | 0 | 0.169 | -0.069 | 18.171 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | B | 116 | ASP | -1 | -0.799 | -0.734 | 20.078 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | B | 117 | THR | 0 | -0.016 | -0.083 | 20.295 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | B | 117 | THR | 0 | -0.074 | 0.036 | 22.661 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | B | 118 | ILE | 0 | 0.084 | -0.077 | 17.837 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | B | 118 | ILE | 0 | -0.089 | 0.083 | 15.780 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | B | 119 | ASP | 0 | 0.122 | -0.061 | 15.971 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | B | 119 | ASP | -1 | -0.883 | -0.794 | 16.058 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | B | 120 | ARG | 0 | 0.097 | -0.074 | 16.985 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | B | 120 | ARG | 1 | 0.737 | 0.974 | 20.949 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | B | 121 | LYS | 0 | 0.051 | -0.091 | 20.035 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | B | 121 | LYS | 1 | 0.702 | 0.972 | 19.785 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | B | 122 | LEU | 0 | 0.054 | -0.090 | 15.371 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | B | 122 | LEU | 0 | -0.078 | 0.098 | 13.104 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | B | 123 | ARG | 0 | 0.165 | -0.052 | 16.703 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | B | 123 | ARG | 1 | 0.643 | 0.922 | 16.271 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | B | 124 | TRP | 0 | 0.136 | -0.042 | 17.662 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | B | 124 | TRP | 0 | -0.180 | 0.021 | 21.402 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | B | 125 | VAL | 0 | 0.066 | -0.096 | 18.861 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | B | 125 | VAL | 0 | -0.149 | 0.056 | 17.496 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | B | 126 | TYR | 0 | 0.066 | -0.087 | 15.644 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | B | 126 | TYR | 0 | -0.104 | 0.061 | 12.052 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | B | 127 | GLU | 0 | 0.050 | -0.101 | 17.062 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | B | 127 | GLU | -1 | -1.023 | -0.857 | 19.934 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | B | 128 | SER | 0 | 0.054 | -0.117 | 15.899 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | B | 128 | SER | 0 | -0.018 | 0.094 | 14.136 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | B | 129 | ASP | 0 | 0.074 | -0.059 | 17.338 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | B | 129 | ASP | -1 | -0.927 | -0.813 | 18.712 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | B | 130 | GLU | 0 | 0.099 | -0.153 | 12.825 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | B | 130 | GLU | -1 | -0.957 | -0.798 | 9.583 | -1.640 | -1.640 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | B | 131 | PRO | 0 | -0.097 | -0.152 | 12.136 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | B | 132 | PHE | 0 | 0.010 | 0.003 | 11.533 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | B | 132 | PHE | 0 | -0.066 | 0.090 | 10.962 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | B | 133 | GLY | 0 | 0.038 | -0.112 | 12.202 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | B | 134 | GLY | 0 | 0.039 | 0.019 | 9.215 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | B | 135 | VAL | 0 | 0.049 | 0.003 | 7.519 | -0.533 | -0.533 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | B | 135 | VAL | 0 | -0.126 | 0.082 | 9.321 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | B | 136 | GLN | 0 | 0.169 | -0.070 | 4.923 | -0.245 | -0.247 | -0.002 | -0.003 | 0.007 | 0.000 |
| 181 | B | 136 | GLN | 0 | -0.096 | 0.102 | 3.343 | -2.762 | -1.874 | 0.128 | -0.350 | -0.666 | 0.000 |
| 182 | B | 137 | VAL | 0 | 0.064 | -0.103 | 6.181 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | B | 137 | VAL | 0 | -0.124 | 0.083 | 9.990 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | B | 138 | VAL | 0 | 0.107 | -0.100 | 8.900 | 0.392 | 0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | B | 138 | VAL | 0 | -0.081 | 0.102 | 7.607 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | B | 139 | MET | 0 | 0.062 | -0.088 | 10.280 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | B | 139 | MET | 0 | -0.096 | 0.077 | 12.423 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | B | 140 | PHE | 0 | 0.046 | -0.115 | 14.041 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | B | 140 | PHE | 0 | -0.003 | 0.135 | 13.055 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | B | 141 | GLY | 0 | 0.037 | -0.062 | 17.037 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | B | 157 | ILE | 0 | 0.124 | 0.042 | 34.697 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | B | 157 | ILE | 0 | -0.082 | 0.052 | 33.121 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | B | 158 | LEU | 0 | 0.088 | -0.100 | 30.251 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | B | 158 | LEU | 0 | -0.116 | 0.087 | 28.159 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | B | 159 | SER | 0 | 0.028 | -0.082 | 30.637 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | B | 159 | SER | 0 | -0.049 | 0.038 | 34.677 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | B | 160 | ASP | 0 | 0.039 | -0.098 | 32.999 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | B | 160 | ASP | -1 | -0.913 | -0.810 | 33.826 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | B | 161 | PHE | 0 | -0.022 | -0.118 | 29.392 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | B | 161 | PHE | 0 | -0.077 | 0.067 | 28.564 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | B | 162 | TYR | 0 | 0.113 | -0.066 | 27.021 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | B | 162 | TYR | 0 | -0.152 | 0.020 | 23.522 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | B | 163 | ASP | 0 | 0.050 | -0.078 | 26.907 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | B | 163 | ASP | -1 | -0.905 | -0.800 | 25.740 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | B | 164 | GLY | 0 | -0.022 | -0.140 | 27.808 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | B | 165 | PHE | 0 | 0.041 | 0.012 | 27.430 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | B | 165 | PHE | 0 | -0.100 | 0.082 | 29.142 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | B | 166 | PHE | 0 | 0.163 | -0.088 | 24.762 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | B | 166 | PHE | 0 | -0.092 | 0.083 | 24.065 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | B | 167 | PHE | 0 | 0.138 | -0.064 | 20.410 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | B | 167 | PHE | 0 | -0.055 | 0.115 | 16.939 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | B | 168 | PHE | 0 | 0.133 | -0.076 | 19.106 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | B | 168 | PHE | 0 | -0.088 | 0.096 | 19.520 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | B | 169 | ASN | 0 | 0.048 | -0.107 | 20.143 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | B | 169 | ASN | 0 | -0.099 | 0.076 | 24.222 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | B | 170 | ALA | 0 | 0.140 | -0.072 | 19.752 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | B | 170 | ALA | 0 | -0.091 | 0.104 | 18.833 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | B | 171 | LEU | 0 | 0.025 | -0.131 | 19.704 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | B | 171 | LEU | 0 | -0.085 | 0.098 | 22.008 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | B | 172 | VAL | 0 | 0.083 | -0.109 | 16.820 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | B | 172 | VAL | 0 | -0.041 | 0.141 | 14.749 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | B | 173 | PHE | 0 | 0.000 | -0.108 | 15.554 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | B | 173 | PHE | 0 | -0.056 | 0.090 | 13.386 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | B | 174 | LYS | 0 | 0.127 | -0.083 | 16.617 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | B | 174 | LYS | 1 | 0.774 | 0.991 | 20.328 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | B | 175 | ARG | 0 | -0.010 | -0.151 | 16.439 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | B | 175 | ARG | 1 | 0.759 | 0.988 | 16.151 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | B | 176 | THR | 0 | -0.012 | -0.054 | 12.070 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | B | 176 | THR | 0 | -0.025 | 0.056 | 10.273 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | B | 177 | GLY | 0 | 0.036 | -0.104 | 10.987 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | B | 178 | PHE | 0 | 0.078 | 0.036 | 9.603 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | B | 178 | PHE | 0 | -0.100 | 0.068 | 10.927 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | B | 179 | HIS | 0 | 0.158 | -0.072 | 9.490 | -0.397 | -0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | B | 179 | HIS | 0 | -0.074 | 0.095 | 6.910 | -0.394 | -0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | B | 180 | ILE | 0 | 0.044 | -0.102 | 11.060 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | B | 180 | ILE | 0 | -0.139 | 0.088 | 14.358 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | B | 181 | VAL | 0 | -0.080 | -0.137 | 14.261 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | B | 181 | VAL | 0 | 0.079 | 0.048 | 12.645 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | B | 222 | ILE | 0 | 0.145 | 0.015 | 52.404 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | B | 222 | ILE | 0 | -0.054 | 0.105 | 50.616 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | B | 223 | SER | 0 | 0.047 | -0.067 | 50.390 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | B | 223 | SER | 0 | -0.045 | 0.069 | 50.093 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | B | 224 | SER | 0 | 0.019 | -0.075 | 51.315 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | B | 224 | SER | 0 | -0.041 | 0.059 | 55.499 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | B | 225 | SER | 0 | -0.009 | -0.083 | 53.411 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | B | 225 | SER | 0 | -0.047 | 0.053 | 52.486 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | B | 226 | TYR | 0 | 0.029 | -0.084 | 50.963 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | B | 226 | TYR | 0 | -0.074 | 0.092 | 49.610 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | B | 227 | ASP | 0 | 0.169 | -0.050 | 51.609 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | B | 227 | ASP | -1 | -0.925 | -0.858 | 53.215 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | B | 228 | ASN | 0 | 0.009 | -0.083 | 49.347 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | B | 228 | ASN | 0 | -0.108 | 0.052 | 49.941 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | B | 229 | GLU | 0 | 0.148 | -0.111 | 47.379 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | B | 229 | GLU | -1 | -0.964 | -0.844 | 47.964 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | B | 230 | TYR | 0 | 0.085 | -0.076 | 45.622 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | B | 230 | TYR | 0 | -0.057 | 0.081 | 46.217 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | B | 231 | ILE | 0 | 0.095 | -0.061 | 42.780 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | B | 231 | ILE | 0 | -0.107 | 0.115 | 40.311 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | B | 232 | HIS | 0 | 0.103 | -0.107 | 43.649 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | B | 232 | HIS | 0 | -0.133 | 0.055 | 45.903 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | B | 233 | ILE | 0 | 0.083 | -0.098 | 40.877 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | B | 233 | ILE | 0 | -0.084 | 0.107 | 38.734 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | B | 234 | CYS | 0 | 0.044 | -0.094 | 41.574 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | B | 234 | CYS | 0 | -0.074 | 0.099 | 43.152 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | B | 235 | THR | 0 | 0.038 | -0.064 | 40.487 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | B | 235 | THR | 0 | -0.022 | 0.058 | 40.449 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | B | 236 | HIS | 0 | 0.093 | -0.098 | 40.191 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | B | 236 | HIS | 0 | -0.096 | 0.098 | 43.141 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | B | 237 | LYS | 0 | 0.170 | -0.061 | 41.468 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | B | 237 | LYS | 1 | 0.779 | 1.004 | 40.026 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | B | 238 | ALA | 0 | 0.089 | -0.085 | 42.122 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | B | 238 | ALA | 0 | -0.066 | 0.093 | 46.275 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | B | 239 | ASP | 0 | 0.060 | -0.108 | 45.682 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | B | 239 | ASP | -1 | -0.892 | -0.841 | 45.156 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | B | 240 | VAL | 0 | 0.120 | -0.073 | 43.084 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | B | 240 | VAL | 0 | -0.148 | 0.095 | 41.433 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | B | 241 | GLU | 0 | 0.063 | -0.108 | 44.617 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | B | 241 | GLU | -1 | -0.906 | -0.823 | 42.267 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | B | 242 | LYS | 0 | 0.097 | -0.059 | 45.989 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | B | 242 | LYS | 1 | 0.739 | 0.978 | 49.767 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | B | 243 | ILE | 0 | 0.049 | -0.089 | 48.359 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | B | 243 | ILE | 0 | -0.051 | 0.088 | 47.016 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | B | 244 | ASN | 0 | 0.061 | -0.078 | 46.504 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | B | 244 | ASN | 0 | -0.083 | 0.058 | 43.539 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | B | 245 | ALA | 0 | 0.147 | -0.088 | 47.917 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | B | 245 | ALA | 0 | -0.086 | 0.097 | 49.756 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | B | 246 | ASP | 0 | 0.095 | -0.106 | 50.635 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | B | 246 | ASP | -1 | -0.936 | -0.811 | 52.604 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | B | 247 | LYS | 0 | 0.033 | -0.111 | 51.880 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | B | 247 | LYS | 1 | 0.803 | 1.048 | 50.936 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | B | 248 | LEU | 0 | 0.065 | -0.097 | 51.406 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | B | 248 | LEU | 0 | -0.100 | 0.109 | 49.724 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | B | 249 | GLY | 0 | 0.012 | -0.085 | 52.416 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | B | 250 | GLU | 0 | 0.039 | -0.038 | 54.716 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | B | 250 | GLU | -1 | -0.953 | -0.838 | 56.568 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | B | 251 | GLN | 0 | 0.055 | -0.119 | 57.245 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | B | 251 | GLN | 0 | -0.134 | 0.075 | 58.673 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | B | 252 | GLU | 0 | 0.034 | -0.100 | 56.837 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | B | 252 | GLU | -1 | -0.978 | -0.854 | 57.959 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | B | 253 | ILE | 0 | 0.109 | -0.129 | 53.837 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | B | 253 | ILE | 0 | -0.125 | 0.118 | 52.021 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | B | 254 | ARG | 0 | 0.092 | -0.118 | 51.908 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | B | 254 | ARG | 1 | 0.771 | 1.016 | 51.207 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | B | 255 | ASN | 0 | 0.097 | -0.063 | 49.604 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | B | 255 | ASN | 0 | -0.099 | 0.065 | 48.797 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | B | 256 | TYR | 0 | -0.023 | -0.120 | 46.276 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | B | 256 | TYR | 0 | -0.113 | 0.059 | 45.492 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | B | 257 | ASP | 0 | 0.109 | -0.072 | 45.016 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | B | 257 | ASP | -1 | -0.856 | -0.799 | 45.762 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | B | 258 | ILE | 0 | 0.056 | -0.081 | 40.742 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | B | 258 | ILE | 0 | -0.087 | 0.084 | 37.281 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | B | 259 | VAL | 0 | 0.074 | -0.107 | 40.549 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | B | 259 | VAL | 0 | -0.118 | 0.100 | 40.609 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | B | 260 | ILE | 0 | 0.088 | -0.112 | 37.605 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | B | 260 | ILE | 0 | -0.042 | 0.106 | 36.607 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | B | 261 | LYS | 0 | 0.030 | -0.123 | 36.714 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | B | 261 | LYS | 1 | 0.784 | 1.025 | 35.853 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | B | 262 | ASP | 0 | 0.083 | -0.044 | 35.468 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | B | 262 | ASP | -1 | -0.987 | -0.883 | 34.962 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | B | 263 | LYS | 0 | 0.055 | -0.105 | 32.452 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | B | 263 | LYS | 1 | 0.869 | 1.058 | 30.442 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | B | 264 | PHE | 0 | 0.145 | -0.090 | 31.814 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | B | 264 | PHE | 0 | -0.094 | 0.128 | 30.783 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | B | 265 | PRO | 0 | -0.010 | -0.114 | 30.815 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | B | 266 | GLU | 0 | 0.201 | 0.013 | 33.521 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | B | 266 | GLU | -1 | -0.988 | -0.824 | 37.328 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | B | 267 | SER | 0 | 0.018 | -0.084 | 33.234 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | B | 267 | SER | 0 | -0.070 | 0.048 | 32.418 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | B | 268 | SER | 0 | -0.018 | -0.114 | 30.425 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | B | 268 | SER | 0 | -0.013 | 0.083 | 29.561 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | B | 269 | ILE | 0 | 0.017 | -0.123 | 30.995 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | B | 269 | ILE | 0 | -0.070 | 0.129 | 34.615 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | B | 270 | PRO | 0 | -0.007 | -0.113 | 30.989 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | B | 271 | CYS | 0 | 0.030 | -0.007 | 33.034 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | B | 271 | CYS | 0 | -0.095 | 0.105 | 35.866 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | B | 272 | ASP | 0 | 0.117 | -0.105 | 36.674 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | B | 272 | ASP | -1 | -0.918 | -0.796 | 41.074 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | B | 273 | LEU | 0 | 0.075 | -0.114 | 40.373 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | B | 273 | LEU | 0 | -0.032 | 0.120 | 38.898 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | B | 274 | HIS | 0 | 0.030 | -0.080 | 41.608 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | B | 274 | HIS | 0 | -0.164 | 0.024 | 45.115 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | B | 275 | LEU | 0 | 0.292 | -0.037 | 44.105 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | B | 275 | LEU | 0 | -0.102 | 0.103 | 42.362 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | B | 276 | LYS | 0 | 0.000 | -0.134 | 44.985 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | B | 276 | LYS | 1 | 0.782 | 1.037 | 47.903 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | B | 277 | LEU | 0 | 0.060 | -0.092 | 48.207 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | B | 277 | LEU | 0 | -0.061 | 0.089 | 45.210 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | B | 278 | ARG | 0 | 0.118 | -0.113 | 49.610 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | B | 278 | ARG | 1 | 0.809 | 1.052 | 52.900 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | B | 279 | VAL | 0 | 0.096 | -0.117 | 51.592 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | B | 279 | VAL | 0 | -0.066 | 0.131 | 54.034 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | B | 280 | GLY | 0 | -0.034 | -0.125 | 52.533 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | B | 281 | ALA | 0 | 0.088 | 0.002 | 49.661 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | B | 281 | ALA | 0 | -0.067 | 0.110 | 48.918 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | B | 282 | ARG | 0 | 0.125 | -0.113 | 47.339 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | B | 282 | ARG | 1 | 0.634 | 0.957 | 44.753 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | B | 283 | VAL | 0 | -0.005 | -0.114 | 43.742 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | B | 283 | VAL | 0 | -0.058 | 0.101 | 43.190 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | B | 284 | MET | 0 | 0.203 | -0.103 | 39.517 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | B | 284 | MET | 0 | -0.111 | 0.117 | 35.809 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | B | 285 | SER | 0 | -0.034 | -0.074 | 37.647 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | B | 285 | SER | 0 | -0.017 | 0.064 | 36.478 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | B | 286 | LEU | 0 | 0.032 | -0.109 | 34.282 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | B | 286 | LEU | 0 | -0.081 | 0.098 | 34.115 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | B | 287 | VAL | 0 | -0.006 | -0.118 | 31.290 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | B | 287 | VAL | 0 | -0.040 | 0.107 | 31.482 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | B | 288 | ASN | 0 | 0.115 | -0.070 | 29.837 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | B | 288 | ASN | 0 | -0.079 | 0.072 | 27.529 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | B | 289 | ASP | 0 | 0.123 | -0.104 | 31.125 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | B | 289 | ASP | -1 | -0.870 | -0.762 | 34.295 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | B | 290 | SER | 0 | 0.078 | -0.076 | 32.185 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | B | 290 | SER | 0 | -0.035 | 0.065 | 31.042 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | B | 291 | LEU | 0 | 0.017 | -0.115 | 33.431 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | B | 291 | LEU | 0 | -0.075 | 0.113 | 33.672 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | B | 292 | LYS | 0 | 0.049 | -0.101 | 36.025 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | B | 292 | LYS | 1 | 0.750 | 1.006 | 38.028 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | B | 293 | GLY | 0 | -0.058 | -0.137 | 36.796 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | B | 294 | TYR | 0 | 0.034 | 0.002 | 36.150 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | B | 294 | TYR | 0 | -0.133 | 0.034 | 35.639 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | B | 295 | TYR | 0 | 0.130 | -0.081 | 32.946 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | B | 295 | TYR | 0 | -0.073 | 0.100 | 32.243 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | B | 296 | ASN | 0 | 0.128 | -0.079 | 31.478 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | B | 296 | ASN | 0 | -0.087 | 0.098 | 29.618 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | B | 297 | GLY | 0 | 0.048 | -0.093 | 32.661 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | B | 298 | MET | 0 | 0.060 | -0.004 | 35.235 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | B | 298 | MET | 0 | -0.117 | 0.093 | 36.674 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | B | 299 | LEU | 0 | 0.002 | -0.132 | 37.735 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | B | 299 | LEU | 0 | -0.039 | 0.136 | 39.981 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | B | 300 | GLY | 0 | 0.064 | -0.090 | 41.342 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | B | 301 | ILE | 0 | 0.074 | 0.009 | 44.552 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | B | 301 | ILE | 0 | -0.097 | 0.095 | 47.940 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | B | 302 | VAL | 0 | 0.085 | -0.105 | 47.962 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | B | 302 | VAL | 0 | -0.065 | 0.122 | 47.116 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | B | 303 | THR | 0 | -0.025 | -0.088 | 49.036 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | B | 303 | THR | 0 | -0.054 | 0.046 | 50.392 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | B | 304 | ALA | 0 | 0.124 | -0.067 | 50.808 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | B | 304 | ALA | 0 | -0.067 | 0.082 | 52.143 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | B | 305 | LEU | 0 | 0.008 | -0.121 | 50.275 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | B | 305 | LEU | 0 | -0.055 | 0.122 | 49.032 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | B | 306 | GLU | 0 | 0.106 | -0.082 | 50.136 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | B | 306 | GLU | -1 | -0.903 | -0.800 | 50.063 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | B | 307 | ASP | 0 | 0.091 | -0.095 | 49.817 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | B | 307 | ASP | -1 | -0.874 | -0.776 | 51.216 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | B | 308 | ASN | 0 | 0.003 | -0.072 | 46.681 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | B | 308 | ASN | 0 | -0.046 | 0.078 | 46.482 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | B | 309 | VAL | 0 | 0.088 | -0.113 | 45.415 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | B | 309 | VAL | 0 | -0.055 | 0.112 | 45.817 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | B | 310 | ILE | 0 | 0.089 | -0.079 | 45.513 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | B | 310 | ILE | 0 | -0.064 | 0.114 | 44.205 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | B | 311 | THR | 0 | 0.039 | -0.079 | 45.535 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | B | 311 | THR | 0 | -0.081 | 0.055 | 48.548 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | B | 312 | VAL | 0 | 0.113 | -0.100 | 45.464 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | B | 312 | VAL | 0 | -0.030 | 0.132 | 44.245 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | B | 313 | ARG | 0 | 0.098 | -0.059 | 46.142 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | B | 313 | ARG | 1 | 0.788 | 1.029 | 47.703 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | B | 314 | MET | 0 | 0.152 | -0.090 | 42.915 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | B | 314 | MET | 0 | -0.101 | 0.108 | 39.977 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | B | 315 | ASP | 0 | 0.122 | -0.116 | 43.662 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | B | 315 | ASP | -1 | -0.878 | -0.724 | 43.345 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | B | 316 | ASN | 0 | 0.044 | -0.085 | 42.917 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | B | 316 | ASN | 0 | -0.049 | 0.072 | 40.945 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | B | 317 | GLY | 0 | -0.041 | -0.122 | 44.303 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | B | 318 | ARG | 0 | 0.060 | 0.010 | 44.064 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | B | 318 | ARG | 1 | 0.895 | 1.074 | 40.508 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | B | 319 | THR | 0 | 0.057 | -0.080 | 45.248 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | B | 319 | THR | 0 | -0.045 | 0.076 | 48.365 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | B | 320 | ILE | 0 | 0.040 | -0.123 | 43.014 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | B | 320 | ILE | 0 | -0.080 | 0.112 | 40.564 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | B | 321 | LYS | 0 | 0.103 | -0.071 | 44.420 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | B | 321 | LYS | 1 | 0.734 | 0.981 | 45.475 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | B | 322 | PHE | 0 | 0.067 | -0.097 | 41.511 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | B | 322 | PHE | 0 | -0.058 | 0.099 | 38.556 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | B | 323 | GLU | 0 | 0.096 | -0.110 | 40.800 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | B | 323 | GLU | -1 | -0.928 | -0.817 | 40.791 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | B | 324 | ARG | 0 | 0.068 | -0.107 | 40.009 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | B | 324 | ARG | 1 | 0.781 | 1.012 | 40.157 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | B | 325 | TYR | 0 | 0.164 | -0.047 | 35.643 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | B | 325 | TYR | 0 | -0.076 | 0.092 | 29.565 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | B | 326 | THR | 0 | -0.017 | -0.119 | 34.151 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | B | 326 | THR | 0 | -0.018 | 0.092 | 33.073 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | B | 327 | TRP | 0 | -0.006 | -0.105 | 30.482 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | B | 327 | TRP | 0 | -0.043 | 0.107 | 29.394 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | B | 328 | SER | 0 | 0.145 | -0.081 | 28.535 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | B | 328 | SER | 0 | -0.083 | 0.045 | 27.635 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | B | 329 | ASN | 0 | 0.085 | -0.072 | 27.399 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | B | 329 | ASN | 0 | -0.130 | 0.038 | 27.296 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | B | 330 | THR | 0 | -0.056 | -0.110 | 24.655 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | B | 330 | THR | 0 | 0.038 | 0.103 | 23.680 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | B | 331 | GLN | 0 | 0.063 | -0.043 | 23.593 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | B | 331 | GLN | 0 | -0.107 | 0.042 | 24.381 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | B | 332 | TYR | 0 | 0.115 | -0.099 | 19.491 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | B | 332 | TYR | 0 | -0.068 | 0.099 | 16.995 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | B | 333 | THR | 0 | 0.001 | -0.052 | 20.687 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | B | 333 | THR | 0 | -0.049 | 0.038 | 22.807 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | B | 334 | LEU | 0 | 0.051 | -0.119 | 20.126 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | B | 334 | LEU | 0 | -0.046 | 0.129 | 18.412 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | B | 335 | LYS | 0 | 0.126 | -0.059 | 20.566 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | B | 335 | LYS | 1 | 0.696 | 0.959 | 20.876 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | B | 336 | ASP | 0 | 0.043 | -0.103 | 22.177 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | B | 336 | ASP | -1 | -0.893 | -0.823 | 22.612 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | B | 337 | ASN | 0 | 0.030 | -0.085 | 19.286 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | B | 337 | ASN | 0 | -0.100 | 0.052 | 18.199 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | B | 338 | GLU | 0 | 0.137 | -0.042 | 16.212 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | B | 338 | GLU | -1 | -0.927 | -0.850 | 15.003 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | B | 339 | ILE | 0 | 0.131 | -0.080 | 15.927 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | B | 339 | ILE | 0 | -0.086 | 0.105 | 14.011 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | B | 340 | VAL | 0 | -0.051 | -0.103 | 17.307 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | B | 340 | VAL | 0 | -0.064 | 0.077 | 19.685 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | B | 341 | LYS | 0 | 0.097 | -0.102 | 19.768 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | B | 341 | LYS | 1 | 0.794 | 0.981 | 19.902 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | B | 342 | GLU | 0 | 0.038 | -0.099 | 22.123 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | B | 342 | GLU | -1 | -0.877 | -0.772 | 25.267 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | B | 343 | GLU | 0 | 0.090 | -0.113 | 25.916 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | B | 343 | GLU | -1 | -0.846 | -0.737 | 28.902 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | B | 344 | ILE | 0 | -0.023 | -0.131 | 28.536 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | B | 344 | ILE | 0 | -0.142 | 0.085 | 27.797 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | B | 345 | GLY | 0 | 0.088 | -0.083 | 30.423 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | B | 346 | SER | 0 | 0.014 | 0.004 | 31.230 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | B | 346 | SER | 0 | -0.016 | 0.070 | 32.207 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | B | 347 | CYS | 0 | 0.008 | -0.105 | 33.298 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | B | 347 | CYS | 0 | -0.121 | 0.109 | 33.080 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | B | 348 | THR | 0 | 0.083 | -0.083 | 34.966 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | B | 348 | THR | 0 | -0.069 | 0.043 | 36.854 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | B | 349 | GLN | 0 | 0.150 | -0.088 | 37.700 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | B | 349 | GLN | 0 | -0.081 | 0.077 | 38.136 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | B | 350 | PHE | 0 | -0.001 | -0.113 | 38.186 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | B | 350 | PHE | 0 | -0.069 | 0.114 | 41.543 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | B | 351 | PRO | 0 | -0.004 | -0.094 | 35.658 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | B | 352 | LEU | 0 | 0.014 | -0.018 | 37.310 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | B | 352 | LEU | 0 | -0.024 | 0.088 | 40.021 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | B | 353 | THR | 0 | 0.041 | -0.063 | 39.880 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | B | 353 | THR | 0 | -0.086 | 0.037 | 38.548 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | B | 354 | LEU | 0 | 0.069 | -0.105 | 41.093 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | B | 354 | LEU | 0 | -0.090 | 0.098 | 44.590 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | B | 355 | ALA | 0 | 0.094 | -0.090 | 42.321 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | B | 355 | ALA | 0 | -0.112 | 0.106 | 42.010 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | B | 356 | TRP | 0 | 0.120 | -0.099 | 43.438 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | B | 356 | TRP | 0 | -0.107 | 0.115 | 47.714 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | B | 357 | ALA | 0 | 0.111 | -0.097 | 44.031 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | B | 357 | ALA | 0 | -0.069 | 0.098 | 44.465 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | B | 358 | ILE | 0 | 0.062 | -0.100 | 39.515 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | B | 358 | ILE | 0 | -0.059 | 0.119 | 36.528 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | B | 359 | THR | 0 | 0.032 | -0.046 | 38.446 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | B | 359 | THR | 0 | -0.031 | 0.053 | 37.340 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | B | 360 | ILE | 0 | 0.133 | -0.045 | 36.413 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | B | 360 | ILE | 0 | -0.050 | 0.112 | 34.567 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | B | 361 | HIS | 0 | 0.077 | -0.062 | 32.970 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | B | 361 | HIS | 0 | -0.075 | 0.077 | 29.763 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | B | 362 | LYS | 0 | 0.043 | -0.103 | 32.508 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | B | 362 | LYS | 1 | 0.902 | 1.062 | 34.047 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | B | 363 | SER | 0 | 0.087 | -0.055 | 33.964 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | B | 363 | SER | 0 | -0.053 | 0.054 | 35.262 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | B | 364 | GLN | 0 | 0.088 | -0.118 | 29.932 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | B | 364 | GLN | 0 | -0.121 | 0.080 | 26.289 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | B | 365 | GLY | 0 | -0.039 | -0.126 | 28.217 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 516 | B | 366 | LEU | 0 | 0.004 | -0.011 | 28.943 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 517 | B | 366 | LEU | 0 | -0.050 | 0.097 | 30.974 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 518 | B | 367 | THR | 0 | -0.011 | -0.102 | 32.415 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 519 | B | 367 | THR | 0 | 0.012 | 0.089 | 32.175 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 520 | B | 368 | PHE | 0 | 0.052 | -0.093 | 34.829 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 521 | B | 368 | PHE | 0 | -0.055 | 0.102 | 36.835 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 522 | B | 369 | ASP | 0 | 0.118 | -0.084 | 38.491 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 523 | B | 369 | ASP | -1 | -0.922 | -0.832 | 40.166 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 524 | B | 370 | LYS | 0 | 0.087 | -0.094 | 41.076 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 525 | B | 370 | LYS | 1 | 0.753 | 1.006 | 44.771 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 526 | B | 371 | ILE | 0 | 0.053 | -0.096 | 41.868 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 527 | B | 371 | ILE | 0 | -0.066 | 0.100 | 39.503 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 528 | B | 372 | ILE | 0 | 0.119 | -0.091 | 43.266 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 529 | B | 372 | ILE | 0 | -0.113 | 0.113 | 46.678 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 530 | B | 373 | ILE | 0 | 0.055 | -0.097 | 43.400 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 531 | B | 373 | ILE | 0 | -0.064 | 0.091 | 40.898 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 532 | B | 374 | HIS | 0 | -0.037 | -0.113 | 43.957 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 533 | B | 374 | HIS | 1 | 0.836 | 0.928 | 44.695 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 534 | B | 385 | TYR | 0 | 0.140 | 0.034 | 34.848 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 535 | B | 385 | TYR | 0 | -0.056 | 0.088 | 30.159 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 536 | B | 386 | VAL | 0 | 0.083 | -0.101 | 33.580 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 537 | B | 386 | VAL | 0 | -0.048 | 0.108 | 32.292 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 538 | B | 387 | ALA | 0 | 0.147 | -0.068 | 34.464 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 539 | B | 387 | ALA | 0 | -0.075 | 0.096 | 39.078 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 540 | B | 388 | LEU | 0 | 0.059 | -0.100 | 37.723 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 541 | B | 388 | LEU | 0 | -0.076 | 0.089 | 37.280 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 542 | B | 389 | SER | 0 | 0.032 | -0.062 | 33.216 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 543 | B | 389 | SER | 0 | -0.079 | 0.031 | 32.358 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 544 | B | 390 | ARG | 0 | 0.030 | -0.083 | 33.904 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 545 | B | 390 | ARG | 1 | 0.775 | 1.023 | 31.168 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 546 | B | 391 | CYS | 0 | 0.124 | -0.123 | 35.941 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 547 | B | 391 | CYS | 0 | -0.134 | 0.107 | 38.930 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 548 | B | 392 | ARG | 0 | 0.091 | -0.082 | 36.035 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 549 | B | 392 | ARG | 1 | 0.697 | 0.976 | 35.515 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 550 | B | 393 | THR | 0 | -0.078 | -0.111 | 37.110 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 551 | B | 393 | THR | 0 | -0.045 | 0.030 | 39.129 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 552 | B | 394 | LEU | 0 | 0.235 | -0.057 | 39.607 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 553 | B | 394 | LEU | 0 | -0.096 | 0.110 | 41.326 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 554 | B | 395 | GLU | 0 | -0.018 | -0.143 | 41.963 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 555 | B | 395 | GLU | -1 | -0.876 | -0.789 | 43.202 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 556 | B | 396 | GLY | 0 | -0.007 | -0.094 | 43.203 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 557 | B | 397 | ILE | 0 | 0.089 | -0.001 | 43.122 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 558 | B | 397 | ILE | 0 | -0.089 | 0.100 | 39.784 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 559 | B | 398 | VAL | 0 | 0.030 | -0.095 | 43.991 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 560 | B | 398 | VAL | 0 | -0.066 | 0.103 | 47.476 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 561 | B | 399 | SER | 0 | 0.034 | -0.090 | 45.791 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 562 | B | 399 | SER | 0 | -0.020 | 0.080 | 46.082 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 563 | B | 400 | ASP | 0 | -0.168 | -0.198 | 47.711 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 564 | B | 400 | ASP | -1 | -0.750 | -0.834 | 48.756 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 565 | B | 417 | PHE | 0 | 0.167 | 0.045 | 22.903 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 566 | B | 417 | PHE | 0 | -0.091 | 0.085 | 18.292 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 567 | B | 418 | GLU | 0 | 0.081 | -0.153 | 22.035 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 568 | B | 418 | GLU | -1 | -0.855 | -0.793 | 22.988 | 0.372 | 0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
| 569 | B | 419 | ARG | 0 | -0.045 | -0.077 | 22.730 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 570 | B | 419 | ARG | 1 | 0.832 | 1.011 | 26.469 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 571 | B | 420 | ALA | 0 | 0.157 | -0.054 | 22.579 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 572 | B | 420 | ALA | 0 | -0.073 | 0.117 | 21.973 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 573 | B | 421 | TYR | 0 | 0.154 | -0.043 | 18.508 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 574 | B | 421 | TYR | 0 | -0.057 | 0.109 | 17.444 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 575 | B | 422 | LYS | 0 | 0.060 | -0.083 | 18.516 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 576 | B | 422 | LYS | 1 | 0.778 | 0.995 | 20.411 | -0.488 | -0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
| 577 | B | 423 | SER | 0 | -0.009 | -0.092 | 20.743 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 578 | B | 423 | SER | 0 | -0.075 | 0.043 | 22.501 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 579 | B | 424 | GLU | 0 | -0.063 | -0.161 | 18.752 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 580 | B | 424 | GLU | -1 | -0.932 | -0.813 | 18.124 | 0.318 | 0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 581 | B | 425 | GLY | 0 | 0.061 | -0.097 | 16.644 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 582 | B | 426 | ASN | 0 | 0.052 | 0.043 | 14.942 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 583 | B | 426 | ASN | 0 | -0.154 | 0.028 | 15.140 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 584 | B | 427 | TYR | 0 | 0.200 | -0.091 | 13.212 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 585 | B | 427 | TYR | 0 | -0.125 | 0.076 | 9.155 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 586 | B | 428 | TYR | 0 | 0.030 | -0.111 | 13.806 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 587 | B | 428 | TYR | 0 | -0.109 | 0.060 | 15.787 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 588 | B | 429 | GLY | 0 | 0.055 | -0.063 | 14.002 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 589 | B | 430 | LYS | 0 | 0.117 | 0.015 | 15.212 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 590 | B | 430 | LYS | 1 | 0.793 | 1.055 | 14.084 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 591 | B | 431 | ARG | 0 | 0.123 | -0.080 | 12.004 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 592 | B | 431 | ARG | 1 | 0.753 | 1.037 | 12.917 | -0.390 | -0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 593 | B | 432 | LEU | 0 | -0.164 | -0.179 | 9.408 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 594 | B | 432 | LEU | 0 | 0.136 | 0.094 | 7.010 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |