FMODB: The database of quantum mechanical data based on the FMO method
Last updated: 2025-12-18
All entries: 87239
Number of unique PDB entries: 32030
FMODB ID: KK3G3
Calculation Name: 4BHH-B-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 4BHH
Chain ID: B
UniProt ID: P04873
Base Structure: X-ray
Registration Date: 2025-07-11
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 | 434 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2781043.548821 |
|---|---|
| FMO2-HF: Nuclear repulsion | 2690153.810259 |
| FMO2-HF: Total energy | -90889.738562 |
| FMO2-MP2: Total energy | -91156.143932 |
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:3:ASP)
Summations of interaction energy for
fragment #1(B:3: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. |
| 1.639 | 4.249 | 0.079 | -1.16 | -1.529 | 0.004 |
Interaction energy analysis for fragmet #1(B:3: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 | 4 | LEU | 0 | -0.073 | 0.080 | 3.391 | -0.878 | 0.259 | 0.095 | -0.493 | -0.739 | 0.003 |
| 5 | B | 5 | VAL | 0 | 0.194 | -0.085 | 3.857 | -0.356 | 1.035 | -0.012 | -0.708 | -0.671 | 0.001 |
| 6 | B | 5 | VAL | 0 | -0.123 | 0.104 | 3.637 | 0.151 | 0.187 | -0.002 | 0.043 | -0.077 | 0.000 |
| 7 | B | 6 | PHE | 0 | 0.059 | -0.133 | 5.902 | -0.033 | 0.013 | -0.002 | -0.002 | -0.042 | 0.000 |
| 8 | B | 6 | PHE | 0 | -0.085 | 0.111 | 7.027 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | B | 7 | TYR | 0 | 0.058 | -0.064 | 9.205 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | B | 7 | TYR | 0 | -0.073 | 0.053 | 7.443 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | B | 8 | ASP | 0 | 0.146 | -0.058 | 12.120 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | B | 8 | ASP | -1 | -0.965 | -0.847 | 16.491 | -0.354 | -0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | B | 9 | VAL | 0 | 0.014 | -0.139 | 15.331 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | B | 9 | VAL | 0 | -0.101 | 0.080 | 15.597 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | B | 10 | ALA | 0 | 0.150 | -0.072 | 17.778 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | B | 10 | ALA | 0 | -0.100 | 0.101 | 20.691 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | B | 11 | SER | 0 | 0.008 | -0.100 | 21.056 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | B | 11 | SER | 0 | -0.003 | 0.100 | 23.734 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | B | 12 | THR | 0 | -0.011 | -0.064 | 24.168 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | B | 12 | THR | 0 | -0.044 | 0.054 | 25.907 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | B | 13 | GLY | 0 | 0.057 | -0.087 | 26.162 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | B | 14 | ALA | 0 | 0.061 | -0.017 | 28.769 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | B | 14 | ALA | 0 | -0.035 | 0.131 | 31.783 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | B | 15 | ASN | 0 | -0.001 | -0.073 | 29.994 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | B | 15 | ASN | 0 | -0.081 | 0.054 | 28.042 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | B | 16 | GLY | 0 | 0.089 | -0.080 | 31.204 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | B | 17 | PHE | 0 | 0.055 | 0.014 | 29.960 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | B | 17 | PHE | 0 | -0.125 | 0.062 | 28.240 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | B | 18 | ASP | 0 | 0.139 | -0.081 | 31.468 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | B | 18 | ASP | -1 | -0.905 | -0.790 | 35.687 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | B | 19 | PRO | 0 | -0.014 | -0.115 | 30.943 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | B | 20 | ASP | 0 | 0.146 | 0.044 | 33.030 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | B | 20 | ASP | -1 | -0.896 | -0.794 | 37.114 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | B | 21 | ALA | 0 | 0.116 | -0.096 | 36.372 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | B | 21 | ALA | 0 | -0.090 | 0.105 | 36.124 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | B | 22 | GLY | 0 | -0.035 | -0.129 | 33.136 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | B | 23 | TYR | 0 | 0.069 | 0.008 | 34.176 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | B | 23 | TYR | 0 | -0.116 | 0.044 | 34.302 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | B | 24 | MET | 0 | 0.083 | -0.090 | 35.236 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | B | 24 | MET | 0 | -0.085 | 0.101 | 39.403 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | B | 25 | ASP | 0 | 0.093 | -0.064 | 36.744 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | B | 25 | ASP | -1 | -0.868 | -0.792 | 34.936 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | B | 26 | PHE | 0 | 0.075 | -0.065 | 34.176 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | B | 26 | PHE | 0 | -0.081 | 0.063 | 31.848 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | B | 27 | CYS | 0 | 0.172 | -0.067 | 35.376 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | B | 27 | CYS | 0 | -0.108 | 0.092 | 37.918 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | B | 28 | VAL | 0 | 0.070 | -0.083 | 38.193 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | B | 28 | VAL | 0 | -0.110 | 0.081 | 39.984 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | B | 29 | LYS | 0 | 0.077 | -0.084 | 36.955 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | B | 29 | LYS | 1 | 0.720 | 0.963 | 33.219 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | B | 30 | ASN | 0 | 0.049 | -0.076 | 35.967 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | B | 30 | ASN | 0 | -0.149 | 0.012 | 34.000 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | B | 31 | ALA | 0 | 0.097 | -0.071 | 37.399 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | B | 31 | ALA | 0 | -0.050 | 0.100 | 40.553 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | B | 32 | GLU | 0 | 0.124 | -0.092 | 39.940 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | B | 32 | GLU | -1 | -1.066 | -0.884 | 40.433 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | B | 33 | SER | 0 | 0.024 | -0.074 | 37.696 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | B | 33 | SER | 0 | -0.039 | 0.049 | 36.923 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | B | 34 | LEU | 0 | -0.008 | -0.112 | 36.794 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | B | 34 | LEU | 0 | -0.102 | 0.101 | 34.185 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | B | 35 | ASN | 0 | 0.108 | -0.078 | 36.888 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | B | 35 | ASN | 0 | -0.035 | 0.082 | 37.731 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | B | 36 | LEU | 0 | 0.079 | -0.120 | 36.433 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | B | 36 | LEU | 0 | -0.024 | 0.142 | 37.982 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | B | 37 | ALA | 0 | 0.144 | -0.060 | 35.503 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | B | 37 | ALA | 0 | -0.064 | 0.111 | 36.693 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | B | 38 | ALA | 0 | 0.069 | -0.106 | 33.441 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | B | 38 | ALA | 0 | -0.062 | 0.112 | 33.666 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | B | 39 | VAL | 0 | 0.089 | -0.110 | 31.694 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | B | 39 | VAL | 0 | -0.075 | 0.123 | 31.826 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | B | 40 | ARG | 0 | 0.071 | -0.112 | 30.786 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | B | 40 | ARG | 1 | 0.814 | 1.021 | 32.518 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | B | 41 | ILE | 0 | 0.105 | -0.084 | 29.992 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | B | 41 | ILE | 0 | -0.123 | 0.098 | 28.654 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | B | 42 | PHE | 0 | 0.131 | -0.059 | 27.082 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | B | 42 | PHE | 0 | -0.112 | 0.079 | 25.196 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | B | 43 | PHE | 0 | 0.004 | -0.148 | 25.895 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | B | 43 | PHE | 0 | -0.037 | 0.120 | 27.188 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | B | 44 | LEU | 0 | 0.044 | -0.120 | 25.875 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | B | 44 | LEU | 0 | -0.071 | 0.115 | 27.083 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | B | 45 | ASN | 0 | -0.044 | -0.107 | 23.226 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | B | 45 | ASN | 0 | -0.117 | 0.057 | 23.824 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | B | 46 | ALA | 0 | 0.232 | -0.059 | 22.337 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | B | 46 | ALA | 0 | -0.069 | 0.121 | 22.673 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | B | 47 | ALA | 0 | 0.049 | -0.131 | 18.550 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | B | 47 | ALA | 0 | -0.032 | 0.121 | 18.024 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | B | 48 | LYS | 0 | 0.112 | -0.074 | 17.286 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | B | 48 | LYS | 1 | 0.818 | 1.043 | 19.749 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | B | 49 | ALA | 0 | 0.102 | -0.125 | 17.873 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | B | 49 | ALA | 0 | -0.046 | 0.133 | 21.014 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | B | 50 | LYS | 0 | 0.033 | -0.091 | 16.765 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | B | 50 | LYS | 1 | 0.828 | 1.035 | 15.885 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | B | 51 | ALA | 0 | 0.150 | -0.078 | 13.335 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | B | 51 | ALA | 0 | -0.075 | 0.120 | 13.636 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | B | 52 | ALA | 0 | 0.074 | -0.099 | 13.376 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | B | 52 | ALA | 0 | -0.048 | 0.113 | 17.313 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | B | 53 | LEU | 0 | 0.035 | -0.123 | 15.500 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | B | 53 | LEU | 0 | -0.068 | 0.115 | 16.785 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | B | 54 | SER | 0 | 0.015 | -0.075 | 11.729 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | B | 54 | SER | 0 | -0.071 | 0.042 | 10.835 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | B | 55 | ARG | 0 | 0.048 | -0.087 | 10.427 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | B | 55 | ARG | 1 | 0.816 | 1.036 | 10.158 | 1.149 | 1.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | B | 56 | LYS | 0 | 0.048 | -0.137 | 12.202 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | B | 56 | LYS | 1 | 0.795 | 1.040 | 16.501 | 0.577 | 0.577 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | B | 57 | PRO | 0 | 0.039 | -0.074 | 13.653 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | B | 58 | GLU | 0 | 0.027 | -0.010 | 15.079 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | B | 58 | GLU | -1 | -0.836 | -0.792 | 18.312 | -0.625 | -0.625 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | B | 59 | ARG | 0 | 0.130 | -0.042 | 18.125 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | B | 59 | ARG | 1 | 0.857 | 1.034 | 19.666 | 0.501 | 0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | B | 60 | LYS | 0 | 0.046 | -0.111 | 20.172 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | B | 60 | LYS | 1 | 0.798 | 1.026 | 24.168 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | B | 61 | ALA | 0 | 0.108 | -0.054 | 21.726 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | B | 61 | ALA | 0 | -0.081 | 0.070 | 20.793 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | B | 62 | ASN | 0 | 0.008 | -0.125 | 22.916 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | B | 62 | ASN | 0 | -0.057 | 0.109 | 26.799 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | B | 63 | PRO | 0 | -0.003 | -0.098 | 23.429 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | B | 64 | LYS | 0 | 0.166 | 0.007 | 25.407 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | B | 64 | LYS | 1 | 0.745 | 1.010 | 28.611 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | B | 65 | PHE | 0 | -0.023 | -0.111 | 27.946 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | B | 65 | PHE | 0 | -0.087 | 0.099 | 24.563 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | B | 66 | GLY | 0 | 0.082 | -0.094 | 29.648 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | B | 67 | GLU | 0 | -0.034 | -0.047 | 32.837 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | B | 67 | GLU | -1 | -0.878 | -0.782 | 35.435 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | B | 68 | TRP | 0 | 0.165 | -0.070 | 32.710 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | B | 68 | TRP | 0 | -0.045 | 0.116 | 30.119 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | B | 69 | GLN | 0 | 0.101 | -0.093 | 30.077 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | B | 69 | GLN | 0 | -0.106 | 0.082 | 29.250 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | B | 70 | VAL | 0 | 0.033 | -0.124 | 29.051 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | B | 70 | VAL | 0 | -0.038 | 0.125 | 27.761 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | B | 71 | GLU | 0 | 0.082 | -0.105 | 27.444 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | B | 71 | GLU | -1 | -0.895 | -0.789 | 27.138 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | B | 72 | VAL | 0 | 0.025 | -0.088 | 24.351 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | B | 72 | VAL | 0 | -0.103 | 0.070 | 22.440 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | B | 73 | ILE | 0 | 0.069 | -0.127 | 22.845 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | B | 73 | ILE | 0 | -0.086 | 0.112 | 21.494 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | B | 74 | ASN | 0 | 0.072 | -0.124 | 18.644 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | B | 74 | ASN | 0 | -0.090 | 0.093 | 15.707 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | B | 75 | ASN | 0 | 0.108 | -0.075 | 16.254 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | B | 75 | ASN | 0 | -0.134 | 0.061 | 16.780 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | B | 76 | HIS | 0 | 0.077 | -0.089 | 14.255 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | B | 76 | HIS | 0 | -0.085 | 0.077 | 14.119 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | B | 77 | PHE | 0 | 0.102 | -0.108 | 11.519 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | B | 77 | PHE | 0 | -0.054 | 0.144 | 10.771 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | B | 78 | PRO | 0 | -0.049 | -0.128 | 7.286 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | B | 79 | GLY | 0 | 0.068 | 0.032 | 9.996 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | B | 80 | ASN | 0 | 0.052 | 0.014 | 12.355 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | B | 80 | ASN | 0 | -0.083 | 0.077 | 15.129 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | B | 81 | ARG | 0 | 0.049 | -0.083 | 14.088 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | B | 81 | ARG | 1 | 0.838 | 1.065 | 8.389 | 1.358 | 1.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | B | 82 | ASN | 0 | 0.095 | -0.075 | 15.599 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | B | 82 | ASN | 0 | -0.112 | 0.064 | 16.223 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | B | 83 | ASN | 0 | 0.066 | -0.126 | 18.575 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | B | 83 | ASN | 0 | -0.115 | 0.058 | 18.640 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | B | 84 | PRO | 0 | 0.011 | -0.067 | 20.585 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | B | 85 | ILE | 0 | 0.087 | 0.007 | 24.070 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | B | 85 | ILE | 0 | -0.136 | 0.081 | 21.643 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | B | 86 | GLY | 0 | 0.064 | -0.073 | 25.862 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | B | 87 | ASN | 0 | -0.016 | -0.041 | 29.503 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | B | 87 | ASN | 0 | -0.048 | 0.096 | 30.109 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | B | 88 | ASN | 0 | 0.130 | -0.056 | 31.337 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | B | 88 | ASN | 0 | -0.123 | 0.042 | 33.210 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | B | 89 | ASP | 0 | 0.087 | -0.106 | 27.900 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | B | 89 | ASP | -1 | -0.949 | -0.837 | 27.070 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | B | 90 | LEU | 0 | 0.045 | -0.127 | 26.876 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | B | 90 | LEU | 0 | -0.015 | 0.160 | 27.106 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | B | 91 | THR | 0 | 0.040 | -0.043 | 22.468 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | B | 91 | THR | 0 | -0.011 | 0.054 | 21.440 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | B | 92 | ILE | 0 | 0.147 | -0.091 | 21.429 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | B | 92 | ILE | 0 | -0.097 | 0.098 | 20.139 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | B | 93 | HIS | 0 | 0.115 | -0.052 | 21.833 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | B | 93 | HIS | 0 | -0.175 | 0.022 | 21.260 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | B | 94 | ARG | 0 | 0.093 | -0.121 | 23.077 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | B | 94 | ARG | 1 | 0.775 | 1.007 | 25.409 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | B | 95 | LEU | 0 | 0.078 | -0.054 | 26.001 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | B | 95 | LEU | 0 | -0.060 | 0.106 | 25.726 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | B | 96 | SER | 0 | 0.057 | -0.063 | 25.715 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | B | 96 | SER | 0 | -0.082 | 0.036 | 25.014 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | B | 97 | GLY | 0 | 0.005 | -0.104 | 27.024 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | B | 98 | TYR | 0 | 0.065 | 0.007 | 29.192 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | B | 98 | TYR | 0 | -0.026 | 0.087 | 30.912 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | B | 99 | LEU | 0 | 0.093 | -0.092 | 30.717 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | B | 99 | LEU | 0 | -0.074 | 0.097 | 29.206 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | B | 100 | ALA | 0 | 0.095 | -0.080 | 31.119 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | B | 100 | ALA | 0 | -0.063 | 0.094 | 30.570 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | B | 101 | ARG | 0 | 0.074 | -0.087 | 32.467 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | B | 101 | ARG | 1 | 0.751 | 0.981 | 34.537 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | B | 102 | TRP | 0 | 0.123 | -0.051 | 35.031 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | B | 102 | TRP | 0 | -0.104 | 0.062 | 35.315 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | B | 103 | VAL | 0 | 0.104 | -0.090 | 35.613 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | B | 103 | VAL | 0 | -0.143 | 0.064 | 34.574 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | B | 104 | LEU | 0 | 0.124 | -0.053 | 37.019 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | B | 104 | LEU | 0 | -0.139 | 0.066 | 37.315 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | B | 105 | ASP | 0 | 0.094 | -0.091 | 38.852 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | B | 105 | ASP | -1 | -0.965 | -0.837 | 39.757 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | B | 106 | GLN | 0 | 0.135 | -0.067 | 40.497 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | B | 106 | GLN | 0 | -0.177 | 0.042 | 39.866 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | B | 107 | TYR | 0 | 0.139 | -0.037 | 41.277 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | B | 107 | TYR | 0 | -0.164 | 0.030 | 41.007 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | B | 108 | ASN | 0 | 0.050 | -0.083 | 42.953 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | B | 108 | ASN | 0 | -0.153 | 0.020 | 42.188 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | B | 109 | GLU | 0 | 0.156 | -0.062 | 44.844 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | B | 109 | GLU | -1 | -0.989 | -0.849 | 45.179 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | B | 110 | ASN | 0 | 0.016 | -0.050 | 46.788 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | B | 110 | ASN | 0 | -0.185 | -0.023 | 47.890 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | B | 111 | ASP | 0 | 0.116 | -0.083 | 48.308 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | B | 111 | ASP | -1 | -0.978 | -0.854 | 50.808 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | B | 112 | ASP | 0 | 0.122 | -0.073 | 50.012 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | B | 112 | ASP | -1 | -0.959 | -0.816 | 49.509 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | B | 113 | GLU | 0 | 0.162 | -0.120 | 48.634 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | B | 113 | GLU | -1 | -0.926 | -0.793 | 48.300 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | B | 114 | SER | 0 | -0.034 | -0.109 | 48.365 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | B | 114 | SER | 0 | -0.070 | 0.038 | 50.313 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | B | 115 | GLN | 0 | 0.133 | -0.103 | 46.315 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | B | 115 | GLN | 0 | -0.095 | 0.107 | 44.908 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | B | 116 | HIS | 0 | 0.054 | -0.106 | 43.970 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | B | 116 | HIS | 0 | -0.065 | 0.102 | 44.929 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | B | 117 | GLU | 0 | 0.082 | -0.111 | 43.136 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | B | 117 | GLU | -1 | -0.933 | -0.797 | 45.468 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | B | 118 | LEU | 0 | 0.106 | -0.093 | 42.992 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | B | 118 | LEU | 0 | -0.098 | 0.115 | 42.102 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | B | 119 | ILE | 0 | 0.073 | -0.079 | 39.922 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | B | 119 | ILE | 0 | -0.067 | 0.090 | 38.664 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | B | 120 | ARG | 0 | 0.065 | -0.105 | 38.483 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | B | 120 | ARG | 1 | 0.708 | 0.950 | 40.514 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | B | 121 | THR | 0 | -0.002 | -0.079 | 38.177 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | B | 121 | THR | 0 | -0.067 | 0.053 | 40.506 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | B | 122 | THR | 0 | -0.009 | -0.068 | 37.649 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | B | 122 | THR | 0 | -0.114 | 0.019 | 36.612 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | B | 123 | ILE | 0 | 0.130 | -0.062 | 34.246 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | B | 123 | ILE | 0 | -0.095 | 0.098 | 33.199 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | B | 124 | ILE | 0 | 0.060 | -0.112 | 32.547 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | B | 124 | ILE | 0 | -0.056 | 0.125 | 30.893 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | B | 125 | ASN | 0 | 0.145 | -0.114 | 29.258 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | B | 125 | ASN | 0 | -0.118 | 0.088 | 28.234 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | B | 126 | PRO | 0 | -0.012 | -0.109 | 25.451 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | B | 127 | ILE | 0 | 0.129 | 0.035 | 25.712 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | B | 127 | ILE | 0 | -0.092 | 0.074 | 23.444 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | B | 128 | ALA | 0 | 0.092 | -0.069 | 26.424 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | B | 128 | ALA | 0 | -0.036 | 0.111 | 30.865 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | B | 129 | GLU | 0 | 0.137 | -0.087 | 30.114 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | B | 129 | GLU | -1 | -0.911 | -0.782 | 30.068 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | B | 130 | SER | 0 | -0.077 | -0.103 | 26.690 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | B | 130 | SER | 0 | -0.073 | 0.048 | 26.127 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | B | 131 | ASN | 0 | 0.013 | -0.091 | 27.796 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | B | 131 | ASN | 0 | -0.122 | 0.029 | 26.196 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | B | 132 | GLY | 0 | -0.005 | -0.113 | 29.783 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | B | 133 | VAL | 0 | 0.043 | -0.005 | 32.519 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | B | 133 | VAL | 0 | -0.089 | 0.093 | 32.702 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | B | 134 | GLY | 0 | 0.079 | -0.071 | 33.654 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | B | 135 | TRP | 0 | 0.090 | -0.021 | 36.266 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | B | 135 | TRP | 0 | -0.070 | 0.110 | 36.099 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | B | 136 | ASP | 0 | 0.094 | -0.076 | 38.331 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | B | 136 | ASP | -1 | -0.863 | -0.835 | 39.579 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | B | 137 | SER | 0 | -0.009 | -0.074 | 38.450 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | B | 137 | SER | 0 | -0.078 | 0.055 | 37.666 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | B | 138 | GLY | 0 | -0.042 | -0.114 | 39.819 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | B | 139 | PRO | 0 | 0.053 | 0.020 | 38.361 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | B | 140 | GLU | 0 | 0.059 | -0.025 | 36.935 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | B | 140 | GLU | -1 | -0.807 | -0.764 | 38.165 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | B | 141 | ILE | 0 | 0.062 | -0.086 | 35.597 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | B | 141 | ILE | 0 | -0.075 | 0.127 | 35.452 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | B | 142 | TYR | 0 | 0.139 | -0.101 | 33.911 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | B | 142 | TYR | 0 | -0.141 | 0.066 | 33.365 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | B | 143 | LEU | 0 | 0.045 | -0.156 | 32.369 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | B | 143 | LEU | 0 | -0.068 | 0.137 | 33.437 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | B | 144 | SER | 0 | 0.079 | -0.092 | 31.156 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | B | 144 | SER | 0 | -0.053 | 0.053 | 32.050 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | B | 145 | PHE | 0 | -0.030 | -0.102 | 28.641 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | B | 145 | PHE | 0 | -0.099 | 0.083 | 28.062 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | B | 146 | PHE | 0 | -0.028 | -0.146 | 26.760 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | B | 146 | PHE | 0 | -0.010 | 0.160 | 26.856 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | B | 147 | PRO | 0 | -0.033 | -0.119 | 22.530 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | B | 148 | GLY | 0 | 0.039 | 0.008 | 25.038 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | B | 149 | THR | 0 | 0.058 | -0.004 | 26.520 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | B | 149 | THR | 0 | -0.011 | 0.105 | 29.149 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | B | 150 | GLU | 0 | 0.075 | -0.063 | 28.343 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | B | 150 | GLU | -1 | -0.855 | -0.816 | 25.185 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | B | 151 | MET | 0 | 0.025 | -0.147 | 29.442 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | B | 151 | MET | 0 | -0.142 | 0.095 | 28.193 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | B | 152 | PHE | 0 | 0.012 | -0.074 | 30.731 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | B | 152 | PHE | 0 | -0.069 | 0.094 | 32.203 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | B | 153 | LEU | 0 | 0.122 | -0.112 | 33.977 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | B | 153 | LEU | 0 | -0.057 | 0.109 | 31.490 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | B | 154 | GLU | 0 | 0.109 | -0.089 | 34.872 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | B | 154 | GLU | -1 | -0.930 | -0.797 | 39.225 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | B | 155 | THR | 0 | 0.007 | -0.089 | 37.871 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | B | 155 | THR | 0 | 0.008 | 0.086 | 36.828 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | B | 156 | PHE | 0 | 0.017 | -0.075 | 35.151 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | B | 156 | PHE | 0 | -0.125 | 0.080 | 33.510 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | B | 157 | LYS | 0 | 0.128 | -0.087 | 36.568 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | B | 157 | LYS | 1 | 0.802 | 1.016 | 39.118 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | B | 158 | PHE | 0 | 0.026 | -0.106 | 35.487 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | B | 158 | PHE | 0 | -0.062 | 0.072 | 35.321 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | B | 159 | TYR | 0 | 0.115 | -0.098 | 34.290 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | B | 159 | TYR | 0 | -0.102 | 0.081 | 34.502 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | B | 160 | PRO | 0 | 0.027 | -0.090 | 29.837 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | B | 161 | LEU | 0 | 0.098 | 0.003 | 29.473 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | B | 161 | LEU | 0 | -0.115 | 0.101 | 30.160 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | B | 162 | THR | 0 | -0.003 | -0.102 | 30.647 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | B | 162 | THR | 0 | -0.015 | 0.086 | 34.476 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | B | 163 | ILE | 0 | 0.117 | -0.091 | 30.468 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | B | 163 | ILE | 0 | -0.079 | 0.128 | 28.369 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | B | 164 | GLY | 0 | -0.014 | -0.114 | 27.083 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | B | 165 | ILE | 0 | 0.112 | 0.024 | 27.644 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | B | 165 | ILE | 0 | -0.087 | 0.086 | 30.726 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | B | 166 | HIS | 0 | 0.069 | -0.098 | 30.087 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | B | 166 | HIS | 0 | -0.062 | 0.089 | 31.577 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | B | 167 | ARG | 0 | 0.057 | -0.091 | 26.742 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | B | 167 | ARG | 1 | 0.852 | 1.035 | 24.489 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | B | 168 | VAL | 0 | 0.061 | -0.092 | 26.079 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | B | 168 | VAL | 0 | -0.094 | 0.091 | 24.829 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | B | 169 | LYS | 0 | 0.065 | -0.111 | 27.043 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | B | 169 | LYS | 1 | 0.794 | 0.984 | 31.534 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | B | 170 | GLN | 0 | 0.016 | -0.069 | 29.376 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | B | 170 | GLN | 0 | -0.113 | 0.096 | 28.963 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | B | 171 | GLY | 0 | 0.022 | -0.104 | 25.640 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | B | 172 | MET | 0 | 0.064 | 0.002 | 24.249 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | B | 172 | MET | 0 | -0.110 | 0.091 | 24.989 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | B | 173 | MET | 0 | 0.077 | -0.098 | 21.630 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | B | 173 | MET | 0 | -0.152 | 0.079 | 21.491 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | B | 174 | ASP | 0 | 0.112 | -0.094 | 19.140 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | B | 174 | ASP | -1 | -0.854 | -0.787 | 17.593 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | B | 175 | PRO | 0 | 0.043 | -0.102 | 20.671 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | B | 176 | GLN | 0 | 0.067 | -0.025 | 19.331 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | B | 176 | GLN | 0 | -0.107 | 0.099 | 16.194 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | B | 177 | TYR | 0 | 0.003 | -0.134 | 20.574 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | B | 177 | TYR | 0 | -0.117 | 0.092 | 14.606 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | B | 178 | LEU | 0 | 0.077 | -0.124 | 21.102 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | B | 178 | LEU | 0 | -0.068 | 0.139 | 25.216 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | B | 179 | LYS | 0 | 0.153 | -0.083 | 23.724 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | B | 179 | LYS | 1 | 0.881 | 1.088 | 22.319 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | B | 180 | LYS | 0 | -0.058 | -0.159 | 23.755 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | B | 180 | LYS | 1 | 0.925 | 1.077 | 19.767 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | B | 181 | ALA | 0 | 0.181 | -0.052 | 24.860 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | B | 181 | ALA | 0 | -0.040 | 0.122 | 27.873 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | B | 182 | LEU | 0 | 0.028 | -0.101 | 28.069 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | B | 182 | LEU | 0 | -0.074 | 0.102 | 27.711 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | B | 183 | ARG | 0 | 0.134 | -0.065 | 28.787 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | B | 183 | ARG | 1 | 0.788 | 1.026 | 24.562 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | B | 184 | GLN | 0 | 0.011 | -0.115 | 30.061 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | B | 184 | GLN | 0 | -0.082 | 0.089 | 27.470 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | B | 185 | ARG | 0 | 0.055 | -0.086 | 31.571 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | B | 185 | ARG | 1 | 0.823 | 1.020 | 34.742 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | B | 186 | TYR | 0 | 0.072 | -0.076 | 35.245 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | B | 186 | TYR | 0 | -0.142 | 0.046 | 37.694 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | B | 187 | GLY | 0 | 0.082 | -0.076 | 37.873 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | B | 188 | THR | 0 | -0.057 | -0.002 | 39.666 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | B | 188 | THR | 0 | -0.016 | 0.074 | 42.678 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | B | 189 | LEU | 0 | 0.022 | -0.101 | 39.969 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | B | 189 | LEU | 0 | -0.056 | 0.092 | 39.883 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | B | 190 | THR | 0 | 0.037 | -0.078 | 37.033 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | B | 190 | THR | 0 | -0.002 | 0.066 | 36.140 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | B | 191 | ALA | 0 | 0.198 | -0.050 | 34.114 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | B | 191 | ALA | 0 | -0.019 | 0.138 | 33.472 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | B | 192 | ASP | 0 | 0.037 | -0.132 | 35.555 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | B | 192 | ASP | -1 | -0.927 | -0.843 | 36.457 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | B | 193 | LYS | 0 | 0.041 | -0.087 | 37.758 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | B | 193 | LYS | 1 | 0.832 | 1.054 | 40.671 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | B | 194 | TRP | 0 | 0.103 | -0.070 | 39.038 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | B | 194 | TRP | 0 | -0.116 | 0.053 | 33.027 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | B | 195 | MET | 0 | 0.054 | -0.130 | 37.045 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | B | 195 | MET | 0 | -0.086 | 0.102 | 34.044 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | B | 196 | SER | 0 | 0.029 | -0.059 | 38.145 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | B | 196 | SER | 0 | -0.023 | 0.072 | 41.494 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | B | 197 | GLN | 0 | 0.044 | -0.097 | 41.579 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | B | 197 | GLN | 0 | -0.099 | 0.077 | 43.473 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | B | 198 | LYS | 0 | -0.017 | -0.094 | 41.674 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | B | 198 | LYS | 1 | 0.886 | 1.062 | 40.689 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | B | 199 | VAL | 0 | 0.175 | -0.109 | 40.522 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | B | 199 | VAL | 0 | -0.039 | 0.139 | 40.408 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | B | 200 | ALA | 0 | 0.097 | -0.087 | 41.402 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | B | 200 | ALA | 0 | -0.050 | 0.112 | 45.593 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | B | 201 | ALA | 0 | 0.069 | -0.099 | 42.955 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | B | 201 | ALA | 0 | -0.073 | 0.092 | 42.389 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | B | 202 | ILE | 0 | 0.076 | -0.102 | 38.509 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | B | 202 | ILE | 0 | -0.089 | 0.111 | 36.609 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | B | 203 | ALA | 0 | 0.179 | -0.075 | 38.796 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | B | 203 | ALA | 0 | -0.095 | 0.100 | 41.013 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | B | 204 | LYS | 0 | 0.089 | -0.085 | 40.427 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | B | 204 | LYS | 1 | 0.712 | 0.983 | 42.897 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | B | 205 | SER | 0 | 0.074 | -0.066 | 38.610 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | B | 205 | SER | 0 | -0.049 | 0.068 | 37.430 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | B | 206 | LEU | 0 | 0.104 | -0.079 | 36.482 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | B | 206 | LEU | 0 | -0.137 | 0.071 | 34.430 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | B | 207 | LYS | 0 | 0.050 | -0.079 | 37.450 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | B | 207 | LYS | 1 | 0.881 | 1.042 | 41.342 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | B | 208 | ASP | 0 | 0.080 | -0.071 | 40.088 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | B | 208 | ASP | -1 | -0.837 | -0.779 | 39.381 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | B | 209 | VAL | 0 | 0.162 | -0.071 | 35.259 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | B | 209 | VAL | 0 | -0.133 | 0.093 | 33.261 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | B | 210 | GLU | 0 | 0.104 | -0.080 | 35.734 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | B | 210 | GLU | -1 | -0.920 | -0.812 | 35.478 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | B | 211 | GLN | 0 | -0.026 | -0.100 | 37.008 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | B | 211 | GLN | 0 | -0.105 | 0.069 | 40.988 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | B | 212 | LEU | 0 | 0.066 | -0.114 | 36.265 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | B | 212 | LEU | 0 | -0.076 | 0.102 | 34.428 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | B | 213 | LYS | 0 | 0.027 | -0.089 | 37.145 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | B | 213 | LYS | 1 | 0.821 | 1.034 | 37.559 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | B | 214 | TRP | 0 | 0.090 | -0.063 | 33.275 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | B | 214 | TRP | 0 | -0.153 | 0.044 | 28.705 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | B | 215 | GLY | 0 | 0.053 | -0.093 | 33.206 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | B | 216 | LYS | 0 | 0.099 | -0.010 | 28.833 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | B | 216 | LYS | 1 | 0.794 | 1.038 | 24.828 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | B | 217 | GLY | 0 | -0.048 | -0.095 | 29.185 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | B | 218 | GLY | 0 | 0.041 | 0.007 | 29.725 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | B | 219 | LEU | 0 | 0.040 | -0.042 | 33.024 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | B | 219 | LEU | 0 | -0.033 | 0.118 | 34.685 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | B | 220 | SER | 0 | 0.080 | -0.017 | 35.919 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | B | 220 | SER | 0 | -0.028 | 0.056 | 38.018 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | B | 221 | ASP | 0 | 0.120 | -0.114 | 38.574 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | B | 221 | ASP | -1 | -0.883 | -0.767 | 40.936 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | B | 222 | THR | 0 | 0.035 | -0.119 | 41.731 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | B | 222 | THR | 0 | -0.004 | 0.083 | 43.050 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | B | 223 | ALA | 0 | 0.085 | -0.089 | 40.299 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | B | 223 | ALA | 0 | -0.064 | 0.125 | 39.752 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | B | 224 | LYS | 0 | 0.032 | -0.098 | 41.810 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | B | 224 | LYS | 1 | 0.819 | 1.017 | 38.507 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | B | 225 | THR | 0 | 0.055 | -0.058 | 42.771 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | B | 225 | THR | 0 | -0.028 | 0.080 | 45.869 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | B | 226 | PHE | 0 | 0.090 | -0.060 | 45.390 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | B | 226 | PHE | 0 | -0.098 | 0.068 | 43.812 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | B | 227 | LEU | 0 | 0.066 | -0.110 | 43.278 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | B | 227 | LEU | 0 | -0.061 | 0.107 | 40.077 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | B | 228 | GLN | 0 | 0.117 | -0.050 | 44.739 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | B | 228 | GLN | 0 | -0.069 | 0.100 | 46.309 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | B | 229 | LYS | 0 | 0.059 | -0.125 | 47.188 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | B | 229 | LYS | 1 | 0.854 | 1.052 | 49.305 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | B | 230 | PHE | 0 | -0.030 | -0.103 | 47.596 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | B | 230 | PHE | 0 | -0.107 | 0.080 | 46.594 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | B | 231 | GLY | 0 | 0.028 | -0.090 | 47.914 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | B | 232 | ILE | 0 | 0.029 | -0.016 | 43.732 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | B | 232 | ILE | 0 | -0.052 | 0.110 | 41.641 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | B | 233 | ARG | 0 | -0.070 | -0.133 | 40.081 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | B | 233 | ARG | 1 | 0.986 | 0.989 | 43.722 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |