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: 4Q3JN
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 | 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 | 434 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2787703.291797 |
|---|---|
| FMO2-HF: Nuclear repulsion | 2696813.041353 |
| FMO2-HF: Total energy | -90890.250444 |
| FMO2-MP2: Total energy | -91156.557354 |
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. |
| 3.688 | 5.766 | 0.005 | -0.76 | -1.323 | 0.003 |
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 | -0.058 | 0.088 | 3.669 | -0.531 | 0.254 | 0.021 | -0.375 | -0.431 | 0.002 |
| 5 | B | 5 | VAL | 0 | 0.162 | -0.095 | 3.533 | 0.482 | 1.925 | -0.009 | -0.733 | -0.701 | 0.001 |
| 6 | B | 5 | VAL | 0 | -0.130 | 0.095 | 3.263 | 0.370 | 0.155 | -0.005 | 0.351 | -0.131 | 0.000 |
| 7 | B | 6 | PHE | 0 | 0.054 | -0.122 | 5.383 | -0.005 | 0.060 | -0.002 | -0.003 | -0.060 | 0.000 |
| 8 | B | 6 | PHE | 0 | -0.087 | 0.095 | 7.673 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | B | 7 | TYR | 0 | 0.012 | -0.094 | 8.738 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | B | 7 | TYR | 0 | -0.059 | 0.068 | 7.484 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | B | 8 | ASP | 0 | 0.140 | -0.053 | 11.782 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | B | 8 | ASP | -1 | -0.951 | -0.842 | 16.271 | -0.467 | -0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | B | 9 | VAL | 0 | 0.022 | -0.127 | 15.047 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | B | 9 | VAL | 0 | -0.094 | 0.088 | 15.494 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | B | 10 | ALA | 0 | 0.136 | -0.073 | 17.549 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | B | 10 | ALA | 0 | -0.094 | 0.093 | 20.157 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | B | 11 | SER | 0 | -0.015 | -0.101 | 20.677 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | B | 11 | SER | 0 | 0.011 | 0.097 | 23.080 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | B | 12 | THR | 0 | 0.006 | -0.073 | 23.942 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | B | 12 | THR | 0 | -0.045 | 0.067 | 25.461 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | B | 13 | GLY | 0 | 0.041 | -0.082 | 26.192 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | B | 14 | ALA | 0 | 0.088 | 0.002 | 28.843 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | B | 14 | ALA | 0 | -0.054 | 0.116 | 32.308 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | B | 15 | ASN | 0 | -0.042 | -0.092 | 29.595 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | B | 15 | ASN | 0 | -0.058 | 0.069 | 27.827 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | B | 16 | GLY | 0 | 0.072 | -0.107 | 30.913 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | B | 17 | PHE | 0 | 0.077 | 0.022 | 30.222 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | B | 17 | PHE | 0 | -0.111 | 0.072 | 28.645 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | B | 18 | ASP | 0 | 0.108 | -0.099 | 31.720 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | B | 18 | ASP | -1 | -0.865 | -0.768 | 35.898 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | B | 19 | PRO | 0 | -0.009 | -0.113 | 31.132 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | B | 20 | ASP | 0 | 0.118 | 0.049 | 33.245 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | B | 20 | ASP | -1 | -0.897 | -0.793 | 37.622 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | B | 21 | ALA | 0 | 0.130 | -0.107 | 36.886 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | B | 21 | ALA | 0 | -0.087 | 0.111 | 36.367 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | B | 22 | GLY | 0 | -0.032 | -0.118 | 33.038 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | B | 23 | TYR | 0 | 0.085 | 0.019 | 33.967 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | B | 23 | TYR | 0 | -0.133 | 0.027 | 34.370 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | B | 24 | MET | 0 | 0.081 | -0.097 | 35.157 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | B | 24 | MET | 0 | -0.096 | 0.097 | 39.159 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | B | 25 | ASP | 0 | 0.102 | -0.059 | 36.031 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | B | 25 | ASP | -1 | -0.874 | -0.798 | 34.074 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | B | 26 | PHE | 0 | 0.094 | -0.073 | 33.604 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | B | 26 | PHE | 0 | -0.094 | 0.059 | 31.275 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | B | 27 | CYS | 0 | 0.148 | -0.073 | 34.649 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | B | 27 | CYS | 0 | -0.112 | 0.095 | 37.524 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | B | 28 | VAL | 0 | 0.089 | -0.086 | 37.684 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | B | 28 | VAL | 0 | -0.092 | 0.091 | 39.554 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | B | 29 | LYS | 0 | 0.054 | -0.084 | 36.075 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | B | 29 | LYS | 1 | 0.697 | 0.960 | 32.576 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | B | 30 | ASN | 0 | 0.040 | -0.075 | 35.322 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | B | 30 | ASN | 0 | -0.139 | 0.014 | 33.190 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | B | 31 | ALA | 0 | 0.130 | -0.089 | 36.684 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | B | 31 | ALA | 0 | -0.048 | 0.112 | 40.293 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | B | 32 | GLU | 0 | 0.094 | -0.100 | 39.709 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | B | 32 | GLU | -1 | -1.032 | -0.856 | 39.831 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | B | 33 | SER | 0 | -0.011 | -0.090 | 37.363 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | B | 33 | SER | 0 | -0.018 | 0.059 | 36.555 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | B | 34 | LEU | 0 | 0.041 | -0.112 | 36.142 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | B | 34 | LEU | 0 | -0.099 | 0.114 | 33.693 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | B | 35 | ASN | 0 | 0.083 | -0.070 | 36.471 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | B | 35 | ASN | 0 | -0.079 | 0.071 | 36.660 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | B | 36 | LEU | 0 | 0.114 | -0.123 | 36.218 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | B | 36 | LEU | 0 | -0.028 | 0.140 | 38.215 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | B | 37 | ALA | 0 | 0.147 | -0.073 | 35.602 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | B | 37 | ALA | 0 | -0.069 | 0.113 | 36.433 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | B | 38 | ALA | 0 | 0.057 | -0.120 | 32.925 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | B | 38 | ALA | 0 | -0.052 | 0.122 | 33.077 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | B | 39 | VAL | 0 | 0.070 | -0.108 | 31.399 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | B | 39 | VAL | 0 | -0.068 | 0.127 | 32.024 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | B | 40 | ARG | 0 | 0.081 | -0.112 | 30.904 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | B | 40 | ARG | 1 | 0.795 | 1.029 | 32.315 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | B | 41 | ILE | 0 | 0.083 | -0.097 | 29.784 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | B | 41 | ILE | 0 | -0.109 | 0.101 | 28.665 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | B | 42 | PHE | 0 | 0.127 | -0.081 | 27.136 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | B | 42 | PHE | 0 | -0.110 | 0.089 | 25.288 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | B | 43 | PHE | 0 | 0.008 | -0.124 | 25.962 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | B | 43 | PHE | 0 | -0.050 | 0.115 | 27.119 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | B | 44 | LEU | 0 | 0.047 | -0.119 | 25.904 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | B | 44 | LEU | 0 | -0.077 | 0.118 | 27.346 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | B | 45 | ASN | 0 | -0.022 | -0.110 | 23.252 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | B | 45 | ASN | 0 | -0.098 | 0.059 | 23.814 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | B | 46 | ALA | 0 | 0.193 | -0.082 | 21.956 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | B | 46 | ALA | 0 | -0.041 | 0.138 | 22.855 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | B | 47 | ALA | 0 | 0.033 | -0.135 | 18.666 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | B | 47 | ALA | 0 | -0.036 | 0.119 | 18.296 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | B | 48 | LYS | 0 | 0.116 | -0.078 | 17.388 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | B | 48 | LYS | 1 | 0.825 | 1.047 | 19.506 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | B | 49 | ALA | 0 | 0.104 | -0.104 | 17.848 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | B | 49 | ALA | 0 | -0.068 | 0.119 | 20.756 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | B | 50 | LYS | 0 | 0.056 | -0.098 | 16.671 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | B | 50 | LYS | 1 | 0.849 | 1.053 | 15.789 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | B | 51 | ALA | 0 | 0.136 | -0.073 | 13.385 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | B | 51 | ALA | 0 | -0.088 | 0.112 | 14.113 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | B | 52 | ALA | 0 | 0.095 | -0.084 | 13.214 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | B | 52 | ALA | 0 | -0.070 | 0.105 | 17.203 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | B | 53 | LEU | 0 | 0.059 | -0.115 | 14.683 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | B | 53 | LEU | 0 | -0.087 | 0.100 | 16.330 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | B | 54 | SER | 0 | 0.039 | -0.081 | 11.233 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | B | 54 | SER | 0 | -0.066 | 0.051 | 10.270 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | B | 55 | ARG | 0 | 0.009 | -0.114 | 9.983 | -0.408 | -0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | B | 55 | ARG | 1 | 0.847 | 1.040 | 9.951 | 1.129 | 1.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | B | 56 | LYS | 0 | 0.046 | -0.117 | 11.636 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | B | 56 | LYS | 1 | 0.797 | 1.044 | 15.911 | 0.586 | 0.586 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | B | 57 | PRO | 0 | 0.050 | -0.079 | 13.571 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | B | 58 | GLU | 0 | 0.046 | -0.023 | 14.817 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | B | 58 | GLU | -1 | -0.833 | -0.767 | 17.921 | -0.622 | -0.622 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | B | 59 | ARG | 0 | 0.099 | -0.075 | 18.224 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | B | 59 | ARG | 1 | 0.867 | 1.046 | 19.190 | 0.548 | 0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | B | 60 | LYS | 0 | 0.012 | -0.116 | 19.858 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | B | 60 | LYS | 1 | 0.795 | 1.019 | 23.510 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | B | 61 | ALA | 0 | 0.113 | -0.049 | 21.497 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | B | 61 | ALA | 0 | -0.086 | 0.074 | 20.590 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | B | 62 | ASN | 0 | 0.044 | -0.090 | 22.700 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | B | 62 | ASN | 0 | -0.067 | 0.102 | 26.477 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | B | 63 | PRO | 0 | -0.013 | -0.120 | 23.084 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | B | 64 | LYS | 0 | 0.150 | 0.008 | 25.033 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | B | 64 | LYS | 1 | 0.727 | 1.002 | 28.235 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | B | 65 | PHE | 0 | -0.024 | -0.123 | 27.353 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | B | 65 | PHE | 0 | -0.100 | 0.099 | 24.426 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | B | 66 | GLY | 0 | 0.098 | -0.092 | 29.483 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | B | 67 | GLU | 0 | -0.008 | -0.018 | 32.500 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | B | 67 | GLU | -1 | -0.866 | -0.773 | 34.881 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | B | 68 | TRP | 0 | 0.187 | -0.079 | 32.905 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | B | 68 | TRP | 0 | -0.061 | 0.108 | 30.094 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | B | 69 | GLN | 0 | 0.073 | -0.113 | 29.798 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | B | 69 | GLN | 0 | -0.093 | 0.087 | 28.857 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | B | 70 | VAL | 0 | 0.030 | -0.103 | 28.680 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | B | 70 | VAL | 0 | -0.056 | 0.121 | 27.355 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | B | 71 | GLU | 0 | 0.089 | -0.113 | 27.092 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | B | 71 | GLU | -1 | -0.884 | -0.786 | 26.638 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | B | 72 | VAL | 0 | 0.029 | -0.099 | 23.934 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | B | 72 | VAL | 0 | -0.108 | 0.075 | 21.940 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | B | 73 | ILE | 0 | 0.111 | -0.103 | 22.338 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | B | 73 | ILE | 0 | -0.082 | 0.111 | 20.836 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | B | 74 | ASN | 0 | 0.073 | -0.131 | 18.072 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | B | 74 | ASN | 0 | -0.127 | 0.091 | 15.228 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | B | 75 | ASN | 0 | 0.068 | -0.077 | 16.018 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | B | 75 | ASN | 0 | -0.128 | 0.051 | 16.805 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | B | 76 | HIS | 0 | 0.070 | -0.087 | 13.932 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | B | 76 | HIS | 0 | -0.065 | 0.077 | 13.965 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | B | 77 | PHE | 0 | 0.120 | -0.086 | 10.961 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | B | 77 | PHE | 0 | -0.060 | 0.136 | 10.605 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | B | 78 | PRO | 0 | -0.050 | -0.128 | 6.657 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | B | 79 | GLY | 0 | 0.080 | 0.029 | 9.246 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | B | 80 | ASN | 0 | 0.055 | 0.011 | 11.717 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | B | 80 | ASN | 0 | -0.101 | 0.068 | 14.313 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | B | 81 | ARG | 0 | 0.102 | -0.075 | 13.375 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | B | 81 | ARG | 1 | 0.802 | 1.058 | 8.113 | 1.868 | 1.868 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | B | 82 | ASN | 0 | 0.050 | -0.089 | 14.829 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | B | 82 | ASN | 0 | -0.109 | 0.054 | 15.505 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | B | 83 | ASN | 0 | 0.084 | -0.095 | 17.865 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | B | 83 | ASN | 0 | -0.115 | 0.059 | 18.077 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | B | 84 | PRO | 0 | 0.018 | -0.078 | 19.898 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | B | 85 | ILE | 0 | 0.087 | -0.006 | 23.458 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | B | 85 | ILE | 0 | -0.120 | 0.092 | 20.911 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | B | 86 | GLY | 0 | 0.053 | -0.069 | 25.148 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | B | 87 | ASN | 0 | 0.033 | -0.042 | 28.640 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | B | 87 | ASN | 0 | -0.055 | 0.111 | 30.286 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | B | 88 | ASN | 0 | 0.105 | -0.052 | 31.154 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | B | 88 | ASN | 0 | -0.133 | 0.027 | 32.938 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | B | 89 | ASP | 0 | 0.085 | -0.076 | 27.449 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | B | 89 | ASP | -1 | -0.917 | -0.842 | 26.536 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | B | 90 | LEU | 0 | 0.037 | -0.125 | 26.659 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | B | 90 | LEU | 0 | -0.017 | 0.161 | 27.034 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | B | 91 | THR | 0 | 0.040 | -0.079 | 22.582 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | B | 91 | THR | 0 | -0.002 | 0.058 | 21.549 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | B | 92 | ILE | 0 | 0.110 | -0.087 | 21.455 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | B | 92 | ILE | 0 | -0.089 | 0.104 | 20.065 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | B | 93 | HIS | 0 | 0.115 | -0.053 | 22.279 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | B | 93 | HIS | 0 | -0.155 | 0.029 | 21.490 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | B | 94 | ARG | 0 | 0.081 | -0.098 | 23.340 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | B | 94 | ARG | 1 | 0.717 | 0.981 | 25.834 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | B | 95 | LEU | 0 | 0.088 | -0.074 | 26.102 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | B | 95 | LEU | 0 | -0.067 | 0.098 | 25.118 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | B | 96 | SER | 0 | 0.059 | -0.060 | 25.753 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | B | 96 | SER | 0 | -0.085 | 0.035 | 25.002 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | B | 97 | GLY | 0 | 0.015 | -0.100 | 27.057 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | B | 98 | TYR | 0 | 0.054 | -0.001 | 29.399 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | B | 98 | TYR | 0 | -0.023 | 0.090 | 30.799 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | B | 99 | LEU | 0 | 0.107 | -0.083 | 30.691 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | B | 99 | LEU | 0 | -0.091 | 0.096 | 29.186 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | B | 100 | ALA | 0 | 0.109 | -0.077 | 31.110 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | B | 100 | ALA | 0 | -0.073 | 0.086 | 30.664 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | B | 101 | ARG | 0 | 0.074 | -0.084 | 32.561 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | B | 101 | ARG | 1 | 0.723 | 0.973 | 34.605 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | B | 102 | TRP | 0 | 0.140 | -0.055 | 35.067 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | B | 102 | TRP | 0 | -0.093 | 0.070 | 35.333 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | B | 103 | VAL | 0 | 0.093 | -0.089 | 35.620 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | B | 103 | VAL | 0 | -0.138 | 0.067 | 34.500 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | B | 104 | LEU | 0 | 0.131 | -0.060 | 36.962 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | B | 104 | LEU | 0 | -0.135 | 0.068 | 37.285 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | B | 105 | ASP | 0 | 0.069 | -0.102 | 38.799 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | B | 105 | ASP | -1 | -0.943 | -0.821 | 39.692 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | B | 106 | GLN | 0 | 0.142 | -0.078 | 40.354 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | B | 106 | GLN | 0 | -0.168 | 0.031 | 40.008 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | B | 107 | TYR | 0 | 0.095 | -0.053 | 41.171 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | B | 107 | TYR | 0 | -0.170 | 0.021 | 40.850 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | B | 108 | ASN | 0 | 0.022 | -0.082 | 42.777 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | B | 108 | ASN | 0 | -0.153 | 0.027 | 42.246 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | B | 109 | GLU | 0 | 0.164 | -0.067 | 44.921 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | B | 109 | GLU | -1 | -0.952 | -0.807 | 44.991 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | B | 110 | ASN | 0 | 0.032 | -0.094 | 46.670 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | B | 110 | ASN | 0 | -0.125 | 0.028 | 48.259 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | B | 111 | ASP | 0 | 0.059 | -0.078 | 48.316 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | B | 111 | ASP | -1 | -0.979 | -0.855 | 51.380 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | B | 112 | ASP | 0 | 0.091 | -0.085 | 49.908 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | B | 112 | ASP | -1 | -0.889 | -0.796 | 49.624 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | B | 113 | GLU | 0 | 0.163 | -0.103 | 48.579 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | B | 113 | GLU | -1 | -0.923 | -0.787 | 48.210 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | B | 114 | SER | 0 | -0.017 | -0.087 | 48.123 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | B | 114 | SER | 0 | -0.073 | 0.028 | 49.922 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | B | 115 | GLN | 0 | 0.120 | -0.093 | 46.204 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | B | 115 | GLN | 0 | -0.102 | 0.094 | 45.038 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | B | 116 | HIS | 0 | 0.062 | -0.121 | 44.198 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | B | 116 | HIS | 0 | -0.067 | 0.109 | 45.296 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | B | 117 | GLU | 0 | 0.107 | -0.114 | 43.236 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | B | 117 | GLU | -1 | -0.933 | -0.797 | 45.184 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | B | 118 | LEU | 0 | 0.088 | -0.093 | 42.979 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | B | 118 | LEU | 0 | -0.091 | 0.117 | 42.307 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | B | 119 | ILE | 0 | 0.077 | -0.082 | 39.886 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | B | 119 | ILE | 0 | -0.061 | 0.104 | 38.667 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | B | 120 | ARG | 0 | 0.038 | -0.129 | 38.663 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | B | 120 | ARG | 1 | 0.695 | 0.956 | 40.908 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | B | 121 | THR | 0 | -0.002 | -0.083 | 38.672 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | B | 121 | THR | 0 | -0.060 | 0.058 | 40.512 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | B | 122 | THR | 0 | -0.021 | -0.106 | 37.813 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | B | 122 | THR | 0 | -0.085 | 0.049 | 36.806 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | B | 123 | ILE | 0 | 0.084 | -0.072 | 34.413 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | B | 123 | ILE | 0 | -0.087 | 0.100 | 33.388 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | B | 124 | ILE | 0 | 0.098 | -0.085 | 32.816 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | B | 124 | ILE | 0 | -0.062 | 0.111 | 30.896 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | B | 125 | ASN | 0 | 0.129 | -0.110 | 29.524 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | B | 125 | ASN | 0 | -0.110 | 0.086 | 28.459 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | B | 126 | PRO | 0 | -0.004 | -0.109 | 25.663 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | B | 127 | ILE | 0 | 0.088 | 0.049 | 25.777 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | B | 127 | ILE | 0 | -0.091 | 0.075 | 23.696 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | B | 128 | ALA | 0 | 0.113 | -0.074 | 26.506 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | B | 128 | ALA | 0 | -0.057 | 0.102 | 31.077 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | B | 129 | GLU | 0 | 0.104 | -0.091 | 30.204 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | B | 129 | GLU | -1 | -0.921 | -0.800 | 30.096 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | B | 130 | SER | 0 | -0.012 | -0.090 | 26.639 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | B | 130 | SER | 0 | -0.083 | 0.034 | 26.079 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | B | 131 | ASN | 0 | 0.014 | -0.075 | 27.839 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | B | 131 | ASN | 0 | -0.114 | 0.031 | 26.019 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | B | 132 | GLY | 0 | 0.039 | -0.088 | 29.796 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | B | 133 | VAL | 0 | 0.031 | -0.014 | 32.701 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | B | 133 | VAL | 0 | -0.082 | 0.103 | 32.892 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | B | 134 | GLY | 0 | 0.105 | -0.068 | 33.651 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | B | 135 | TRP | 0 | 0.075 | -0.037 | 36.313 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | B | 135 | TRP | 0 | -0.056 | 0.106 | 36.398 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | B | 136 | ASP | 0 | 0.043 | -0.078 | 38.586 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | B | 136 | ASP | -1 | -0.843 | -0.781 | 39.656 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | B | 137 | SER | 0 | 0.005 | -0.081 | 38.923 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | B | 137 | SER | 0 | -0.045 | 0.060 | 38.030 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | B | 138 | GLY | 0 | -0.004 | -0.090 | 40.174 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | B | 139 | PRO | 0 | 0.050 | 0.019 | 38.371 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | B | 140 | GLU | 0 | 0.068 | -0.016 | 36.914 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | B | 140 | GLU | -1 | -0.822 | -0.777 | 37.993 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | B | 141 | ILE | 0 | 0.082 | -0.077 | 35.399 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | B | 141 | ILE | 0 | -0.073 | 0.123 | 35.503 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | B | 142 | TYR | 0 | 0.127 | -0.103 | 33.914 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | B | 142 | TYR | 0 | -0.121 | 0.076 | 33.666 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | B | 143 | LEU | 0 | 0.073 | -0.130 | 32.428 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | B | 143 | LEU | 0 | -0.088 | 0.132 | 33.483 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | B | 144 | SER | 0 | 0.044 | -0.112 | 31.093 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | B | 144 | SER | 0 | -0.056 | 0.044 | 32.102 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | B | 145 | PHE | 0 | 0.011 | -0.093 | 28.697 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | B | 145 | PHE | 0 | -0.112 | 0.088 | 28.254 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | B | 146 | PHE | 0 | -0.045 | -0.165 | 26.620 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | B | 146 | PHE | 0 | -0.004 | 0.161 | 26.812 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | B | 147 | PRO | 0 | -0.031 | -0.103 | 22.485 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | B | 148 | GLY | 0 | 0.031 | 0.008 | 25.145 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | B | 149 | THR | 0 | 0.062 | -0.004 | 26.901 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | B | 149 | THR | 0 | -0.025 | 0.097 | 29.128 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | B | 150 | GLU | 0 | 0.076 | -0.071 | 28.582 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | B | 150 | GLU | -1 | -0.846 | -0.808 | 25.728 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | B | 151 | MET | 0 | 0.002 | -0.156 | 29.586 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | B | 151 | MET | 0 | -0.117 | 0.093 | 28.209 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | B | 152 | PHE | 0 | 0.029 | -0.069 | 30.849 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | B | 152 | PHE | 0 | -0.074 | 0.092 | 31.979 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | B | 153 | LEU | 0 | 0.123 | -0.102 | 34.238 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | B | 153 | LEU | 0 | -0.064 | 0.103 | 31.848 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | B | 154 | GLU | 0 | 0.103 | -0.098 | 35.236 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | B | 154 | GLU | -1 | -0.907 | -0.778 | 39.699 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | B | 155 | THR | 0 | -0.015 | -0.100 | 37.938 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | B | 155 | THR | 0 | 0.009 | 0.084 | 36.863 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | B | 156 | PHE | 0 | 0.020 | -0.066 | 35.183 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | B | 156 | PHE | 0 | -0.104 | 0.088 | 33.568 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | B | 157 | LYS | 0 | 0.101 | -0.097 | 36.565 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | B | 157 | LYS | 1 | 0.826 | 1.027 | 39.249 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | B | 158 | PHE | 0 | 0.060 | -0.081 | 35.545 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | B | 158 | PHE | 0 | -0.067 | 0.066 | 35.409 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | B | 159 | TYR | 0 | 0.117 | -0.089 | 34.273 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | B | 159 | TYR | 0 | -0.088 | 0.089 | 34.602 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | B | 160 | PRO | 0 | 0.027 | -0.085 | 29.798 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | B | 161 | LEU | 0 | 0.126 | 0.010 | 29.506 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | B | 161 | LEU | 0 | -0.121 | 0.101 | 30.284 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | B | 162 | THR | 0 | -0.016 | -0.095 | 30.768 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | B | 162 | THR | 0 | -0.027 | 0.077 | 34.605 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | B | 163 | ILE | 0 | 0.128 | -0.094 | 30.436 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | B | 163 | ILE | 0 | -0.090 | 0.122 | 28.319 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | B | 164 | GLY | 0 | -0.019 | -0.120 | 27.170 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | B | 165 | ILE | 0 | 0.101 | 0.024 | 27.938 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | B | 165 | ILE | 0 | -0.088 | 0.079 | 31.105 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | B | 166 | HIS | 0 | 0.099 | -0.081 | 30.524 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | B | 166 | HIS | 0 | -0.041 | 0.103 | 31.674 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | B | 167 | ARG | 0 | 0.052 | -0.085 | 26.738 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | B | 167 | ARG | 1 | 0.852 | 1.033 | 25.083 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | B | 168 | VAL | 0 | 0.049 | -0.088 | 26.389 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | B | 168 | VAL | 0 | -0.098 | 0.088 | 25.275 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | B | 169 | LYS | 0 | 0.070 | -0.101 | 27.356 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | B | 169 | LYS | 1 | 0.758 | 0.968 | 31.848 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | B | 170 | GLN | 0 | 0.033 | -0.082 | 29.632 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | B | 170 | GLN | 0 | -0.132 | 0.078 | 29.132 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | B | 171 | GLY | 0 | 0.038 | -0.091 | 25.870 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | B | 172 | MET | 0 | 0.049 | 0.003 | 24.172 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | B | 172 | MET | 0 | -0.103 | 0.097 | 25.239 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | B | 173 | MET | 0 | 0.109 | -0.124 | 21.605 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | B | 173 | MET | 0 | -0.145 | 0.088 | 21.601 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | B | 174 | ASP | 0 | 0.108 | -0.076 | 19.418 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | B | 174 | ASP | -1 | -0.870 | -0.769 | 17.953 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | B | 175 | PRO | 0 | 0.051 | -0.110 | 20.924 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | B | 176 | GLN | 0 | 0.043 | -0.033 | 19.756 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | B | 176 | GLN | 0 | -0.110 | 0.078 | 16.659 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | B | 177 | TYR | 0 | 0.046 | -0.108 | 20.887 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | B | 177 | TYR | 0 | -0.114 | 0.095 | 15.013 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | B | 178 | LEU | 0 | 0.090 | -0.114 | 21.422 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | B | 178 | LEU | 0 | -0.070 | 0.130 | 25.414 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | B | 179 | LYS | 0 | 0.105 | -0.098 | 24.046 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | B | 179 | LYS | 1 | 0.899 | 1.092 | 22.422 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | B | 180 | LYS | 0 | -0.020 | -0.120 | 24.194 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | B | 180 | LYS | 1 | 0.895 | 1.066 | 20.216 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | B | 181 | ALA | 0 | 0.197 | -0.045 | 25.143 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | B | 181 | ALA | 0 | -0.047 | 0.111 | 28.122 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | B | 182 | LEU | 0 | -0.001 | -0.117 | 28.356 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | B | 182 | LEU | 0 | -0.073 | 0.095 | 27.742 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | B | 183 | ARG | 0 | 0.082 | -0.083 | 29.018 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | B | 183 | ARG | 1 | 0.793 | 1.011 | 24.909 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | B | 184 | GLN | 0 | 0.066 | -0.097 | 30.250 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | B | 184 | GLN | 0 | -0.083 | 0.096 | 27.833 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | B | 185 | ARG | 0 | 0.084 | -0.092 | 31.720 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | B | 185 | ARG | 1 | 0.790 | 1.013 | 35.106 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | B | 186 | TYR | 0 | 0.068 | -0.078 | 35.488 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | B | 186 | TYR | 0 | -0.144 | 0.034 | 37.796 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | B | 187 | GLY | 0 | 0.062 | -0.090 | 38.035 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | B | 188 | THR | 0 | -0.016 | 0.007 | 39.350 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | B | 188 | THR | 0 | -0.006 | 0.077 | 42.819 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | B | 189 | LEU | 0 | 0.017 | -0.119 | 40.548 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | B | 189 | LEU | 0 | -0.054 | 0.103 | 40.122 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | B | 190 | THR | 0 | 0.023 | -0.074 | 37.099 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | B | 190 | THR | 0 | 0.022 | 0.071 | 36.221 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | B | 191 | ALA | 0 | 0.169 | -0.053 | 34.150 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | B | 191 | ALA | 0 | -0.027 | 0.127 | 33.550 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | B | 192 | ASP | 0 | 0.017 | -0.135 | 35.604 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | B | 192 | ASP | -1 | -0.899 | -0.834 | 36.656 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | B | 193 | LYS | 0 | 0.052 | -0.077 | 37.937 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | B | 193 | LYS | 1 | 0.845 | 1.054 | 40.761 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | B | 194 | TRP | 0 | 0.133 | -0.055 | 39.043 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | B | 194 | TRP | 0 | -0.138 | 0.057 | 32.998 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | B | 195 | MET | 0 | 0.058 | -0.139 | 37.157 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | B | 195 | MET | 0 | -0.078 | 0.109 | 33.946 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | B | 196 | SER | 0 | 0.048 | -0.068 | 38.290 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | B | 196 | SER | 0 | -0.033 | 0.071 | 41.439 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | B | 197 | GLN | 0 | -0.022 | -0.118 | 41.735 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | B | 197 | GLN | 0 | -0.065 | 0.095 | 43.425 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | B | 198 | LYS | 0 | 0.024 | -0.094 | 41.508 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | B | 198 | LYS | 1 | 0.830 | 1.048 | 40.582 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | B | 199 | VAL | 0 | 0.116 | -0.111 | 40.672 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | B | 199 | VAL | 0 | -0.028 | 0.137 | 40.689 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | B | 200 | ALA | 0 | 0.120 | -0.084 | 41.643 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | B | 200 | ALA | 0 | -0.045 | 0.114 | 45.799 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | B | 201 | ALA | 0 | 0.089 | -0.087 | 42.905 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | B | 201 | ALA | 0 | -0.079 | 0.093 | 42.411 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | B | 202 | ILE | 0 | 0.094 | -0.100 | 38.580 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | B | 202 | ILE | 0 | -0.109 | 0.101 | 36.576 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | B | 203 | ALA | 0 | 0.149 | -0.086 | 38.758 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | B | 203 | ALA | 0 | -0.103 | 0.097 | 41.483 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | B | 204 | LYS | 0 | 0.064 | -0.105 | 40.798 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | B | 204 | LYS | 1 | 0.712 | 0.981 | 43.028 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | B | 205 | SER | 0 | 0.075 | -0.080 | 38.609 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | B | 205 | SER | 0 | -0.073 | 0.061 | 37.447 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | B | 206 | LEU | 0 | 0.114 | -0.085 | 36.556 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | B | 206 | LEU | 0 | -0.126 | 0.081 | 34.509 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | B | 207 | LYS | 0 | 0.029 | -0.086 | 37.514 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | B | 207 | LYS | 1 | 0.871 | 1.047 | 41.377 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | B | 208 | ASP | 0 | 0.113 | -0.067 | 40.149 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | B | 208 | ASP | -1 | -0.833 | -0.766 | 39.409 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | B | 209 | VAL | 0 | 0.127 | -0.080 | 35.328 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | B | 209 | VAL | 0 | -0.129 | 0.098 | 33.298 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | B | 210 | GLU | 0 | 0.100 | -0.082 | 35.922 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | B | 210 | GLU | -1 | -0.902 | -0.798 | 35.529 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | B | 211 | GLN | 0 | 0.007 | -0.104 | 37.377 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | B | 211 | GLN | 0 | -0.097 | 0.077 | 41.261 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | B | 212 | LEU | 0 | 0.074 | -0.115 | 36.296 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | B | 212 | LEU | 0 | -0.095 | 0.092 | 34.428 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | B | 213 | LYS | 0 | -0.015 | -0.101 | 37.358 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | B | 213 | LYS | 1 | 0.772 | 0.990 | 37.523 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | B | 214 | TRP | 0 | 0.110 | -0.096 | 33.356 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | B | 214 | TRP | 0 | -0.162 | 0.058 | 28.818 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | B | 215 | GLY | 0 | 0.053 | -0.078 | 32.898 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | B | 216 | LYS | 0 | 0.077 | -0.015 | 28.481 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | B | 216 | LYS | 1 | 0.768 | 1.027 | 24.705 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | B | 217 | GLY | 0 | -0.050 | -0.122 | 28.459 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | B | 218 | GLY | 0 | 0.042 | 0.011 | 29.475 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | B | 219 | LEU | 0 | 0.017 | -0.032 | 33.057 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | B | 219 | LEU | 0 | -0.032 | 0.119 | 35.093 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | B | 220 | SER | 0 | 0.111 | -0.031 | 36.165 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | B | 220 | SER | 0 | -0.020 | 0.065 | 38.502 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | B | 221 | ASP | 0 | 0.097 | -0.097 | 38.923 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | B | 221 | ASP | -1 | -0.841 | -0.762 | 40.793 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | B | 222 | THR | 0 | 0.037 | -0.087 | 42.181 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | B | 222 | THR | 0 | 0.004 | 0.080 | 42.962 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | B | 223 | ALA | 0 | 0.120 | -0.072 | 40.408 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | B | 223 | ALA | 0 | -0.079 | 0.115 | 39.800 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | B | 224 | LYS | 0 | 0.042 | -0.102 | 41.675 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | B | 224 | LYS | 1 | 0.773 | 0.994 | 38.609 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | B | 225 | THR | 0 | 0.008 | -0.094 | 42.623 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | B | 225 | THR | 0 | -0.059 | 0.061 | 45.683 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | B | 226 | PHE | 0 | 0.082 | -0.067 | 45.254 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | B | 226 | PHE | 0 | -0.087 | 0.073 | 44.183 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | B | 227 | LEU | 0 | 0.079 | -0.111 | 43.318 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | B | 227 | LEU | 0 | -0.073 | 0.110 | 40.106 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | B | 228 | GLN | 0 | 0.157 | -0.041 | 44.764 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | B | 228 | GLN | 0 | -0.061 | 0.112 | 46.379 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | B | 229 | LYS | 0 | 0.043 | -0.119 | 47.234 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | B | 229 | LYS | 1 | 0.849 | 1.052 | 49.524 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | B | 230 | PHE | 0 | 0.000 | -0.094 | 47.820 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | B | 230 | PHE | 0 | -0.102 | 0.088 | 46.818 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | B | 231 | GLY | 0 | 0.018 | -0.107 | 48.066 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | B | 232 | ILE | 0 | 0.035 | -0.010 | 43.815 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | B | 232 | ILE | 0 | -0.071 | 0.108 | 41.764 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | B | 233 | ARG | 0 | -0.070 | -0.133 | 40.460 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | B | 233 | ARG | 1 | 0.976 | 0.979 | 43.816 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |