FMODB: The database of quantum mechanical data based on the FMO method
Last updated: 2025-10-17
All entries: 77277
Number of unique PDB entries: 32023
FMODB ID: 376GL
Calculation Name: 5FHG-B-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 5FHG
Chain ID: B
Base Structure: X-ray
Registration Date: 2025-07-10
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptH |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Structure Preparation |
| Water | No |
| Procedure | Auto-FMO protocol ver. 2.20220422 |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 594 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -4545719.352947 |
|---|---|
| FMO2-HF: Nuclear repulsion | 4420683.221731 |
| FMO2-HF: Total energy | -125036.131217 |
| FMO2-MP2: Total energy | -125399.80326 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(B:20:ASP)
Summations of interaction energy for
fragment #1(B:20:ASP)
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| -18.195 | -10.459 | 2.656 | -5.062 | -5.33 | -0.026 |
Interaction energy analysis for fragmet #1(B:20:ASP)
| frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 4 | B | 21 | GLU | -1 | -0.966 | -0.853 | 2.302 | -6.360 | -3.858 | 1.915 | -2.200 | -2.218 | -0.035 |
| 5 | B | 22 | ASN | 0 | 0.078 | -0.087 | 2.686 | -2.415 | 0.147 | 0.162 | -1.414 | -1.309 | 0.007 |
| 6 | B | 22 | ASN | 0 | -0.114 | 0.091 | 3.544 | -3.536 | -2.625 | 0.030 | -0.535 | -0.406 | 0.004 |
| 7 | B | 23 | ASN | 0 | 0.149 | -0.047 | 4.555 | 1.448 | 1.558 | -0.002 | -0.014 | -0.095 | 0.000 |
| 8 | B | 23 | ASN | 0 | -0.091 | 0.092 | 7.586 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | B | 24 | VAL | 0 | 0.046 | -0.108 | 7.954 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | B | 24 | VAL | 0 | -0.047 | 0.109 | 7.538 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | B | 25 | PHE | 0 | 0.091 | -0.088 | 10.180 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | B | 25 | PHE | 0 | -0.129 | 0.073 | 14.730 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | B | 26 | VAL | 0 | 0.019 | -0.146 | 13.960 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | B | 26 | VAL | 0 | -0.060 | 0.138 | 13.145 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | B | 27 | THR | 0 | -0.081 | -0.153 | 15.647 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | B | 27 | THR | 0 | 0.040 | 0.031 | 18.812 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | B | 48 | ASN | 0 | 0.123 | 0.000 | 9.789 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | B | 48 | ASN | 0 | -0.189 | 0.047 | 10.787 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | B | 49 | CYS | 0 | 0.153 | -0.085 | 10.501 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | B | 49 | CYS | 0 | -0.156 | 0.085 | 10.708 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | B | 50 | ILE | 0 | 0.012 | -0.119 | 11.686 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | B | 50 | ILE | 0 | -0.042 | 0.102 | 13.913 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | B | 51 | VAL | 0 | 0.182 | -0.102 | 13.600 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | B | 51 | VAL | 0 | -0.112 | 0.113 | 14.808 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | B | 52 | ALA | 0 | 0.086 | -0.107 | 15.952 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | B | 52 | ALA | 0 | -0.060 | 0.098 | 17.133 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | B | 53 | ALA | 0 | 0.080 | -0.097 | 17.945 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | B | 53 | ALA | 0 | -0.053 | 0.127 | 20.651 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | B | 54 | PRO | 0 | -0.026 | -0.103 | 20.589 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | B | 55 | THR | 0 | -0.008 | -0.003 | 23.257 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | B | 55 | THR | 0 | -0.022 | 0.080 | 26.175 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | B | 56 | GLY | 0 | 0.053 | -0.076 | 25.341 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | B | 57 | ILE | 0 | 0.129 | 0.036 | 26.888 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | B | 57 | ILE | 0 | -0.114 | 0.087 | 28.558 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | B | 58 | ALA | 0 | 0.112 | -0.095 | 24.331 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | B | 58 | ALA | 0 | -0.072 | 0.089 | 23.390 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | B | 59 | ALA | 0 | 0.108 | -0.089 | 22.250 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | B | 59 | ALA | 0 | -0.090 | 0.100 | 23.044 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | B | 60 | ILE | 0 | 0.084 | -0.096 | 23.091 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | B | 60 | ILE | 0 | -0.132 | 0.094 | 26.704 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | B | 61 | ASN | 0 | 0.062 | -0.086 | 24.999 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | B | 61 | ASN | 0 | -0.142 | 0.051 | 25.271 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | B | 62 | ALA | 0 | 0.065 | -0.115 | 20.431 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | B | 62 | ALA | 0 | -0.033 | 0.130 | 19.419 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | B | 63 | GLY | 0 | -0.105 | -0.124 | 20.066 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | B | 64 | GLY | 0 | 0.021 | -0.009 | 19.615 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | B | 65 | VAL | 0 | 0.031 | -0.011 | 20.015 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | B | 65 | VAL | 0 | -0.057 | 0.130 | 19.541 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | B | 66 | THR | 0 | 0.143 | -0.048 | 21.024 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | B | 66 | THR | 0 | -0.062 | 0.070 | 24.473 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | B | 67 | LEU | 0 | 0.103 | -0.091 | 20.175 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | B | 67 | LEU | 0 | -0.067 | 0.131 | 17.658 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | B | 68 | HIS | 0 | 0.092 | -0.095 | 21.087 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | B | 68 | HIS | 0 | -0.113 | 0.076 | 24.725 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | B | 69 | SER | 0 | 0.020 | -0.093 | 24.330 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | B | 69 | SER | 0 | -0.056 | 0.053 | 24.290 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | B | 70 | LEU | 0 | 0.045 | -0.120 | 19.986 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | B | 70 | LEU | 0 | -0.055 | 0.136 | 16.611 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | B | 71 | PHE | 0 | 0.025 | -0.129 | 20.411 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | B | 71 | PHE | 0 | -0.045 | 0.126 | 15.277 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | B | 72 | GLY | 0 | 0.055 | -0.098 | 21.200 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | B | 73 | ILE | 0 | 0.041 | -0.044 | 24.635 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | B | 73 | ILE | 0 | -0.112 | 0.117 | 21.313 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | B | 74 | PRO | 0 | 0.010 | -0.097 | 25.487 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | B | 75 | PHE | 0 | 0.075 | -0.014 | 28.219 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | B | 75 | PHE | 0 | -0.071 | 0.107 | 29.275 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | B | 76 | GLY | 0 | -0.008 | -0.095 | 30.532 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | B | 77 | PRO | 0 | -0.055 | -0.043 | 29.206 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | B | 78 | ILE | 0 | 0.129 | 0.023 | 27.694 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | B | 78 | ILE | 0 | -0.075 | 0.115 | 26.351 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | B | 79 | THR | 0 | -0.007 | -0.137 | 27.354 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | B | 79 | THR | 0 | -0.024 | 0.107 | 30.316 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | B | 80 | PRO | 0 | 0.017 | -0.093 | 25.871 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | B | 81 | TYR | 0 | 0.064 | -0.018 | 27.432 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | B | 81 | TYR | 0 | -0.075 | 0.115 | 30.514 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | B | 82 | ASP | 0 | 0.119 | -0.133 | 29.926 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | B | 82 | ASP | -1 | -0.903 | -0.765 | 29.662 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | B | 83 | ARG | 0 | -0.045 | -0.144 | 28.814 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | B | 83 | ARG | 1 | 0.874 | 1.083 | 28.640 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | B | 84 | LEU | 0 | 0.095 | -0.108 | 26.399 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | B | 84 | LEU | 0 | -0.081 | 0.116 | 23.843 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | B | 85 | GLU | 0 | 0.123 | -0.072 | 27.923 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | B | 85 | GLU | -1 | -1.019 | -0.887 | 30.060 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | B | 86 | ASN | 0 | -0.030 | -0.121 | 25.682 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | B | 86 | ASN | 0 | -0.018 | 0.119 | 24.331 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | B | 87 | LYS | 0 | 0.125 | -0.060 | 26.459 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | B | 87 | LYS | 1 | 0.823 | 1.052 | 29.765 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | B | 88 | PHE | 0 | 0.102 | -0.144 | 24.296 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | B | 88 | PHE | 0 | -0.062 | 0.116 | 21.475 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | B | 89 | SER | 0 | 0.043 | -0.038 | 25.706 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | B | 89 | SER | 0 | -0.048 | 0.041 | 26.308 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | B | 90 | GLU | 0 | 0.172 | -0.108 | 24.951 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | B | 90 | GLU | -1 | -1.015 | -0.830 | 25.892 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | B | 91 | TYR | 0 | 0.127 | -0.059 | 23.946 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | B | 91 | TYR | 0 | -0.122 | 0.061 | 23.159 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | B | 92 | LYS | 0 | 0.111 | -0.084 | 21.842 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | B | 92 | LYS | 1 | 0.745 | 1.026 | 20.655 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | B | 93 | VAL | 0 | 0.063 | -0.111 | 20.087 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | B | 93 | VAL | 0 | -0.061 | 0.123 | 20.585 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | B | 94 | GLU | 0 | 0.169 | -0.085 | 18.929 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | B | 94 | GLU | -1 | -1.000 | -0.847 | 20.626 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | B | 95 | LEU | 0 | 0.137 | -0.083 | 17.994 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | B | 95 | LEU | 0 | -0.187 | 0.058 | 17.276 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | B | 96 | LEU | 0 | 0.022 | -0.105 | 15.589 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | B | 96 | LEU | 0 | -0.097 | 0.056 | 16.171 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | B | 97 | LEU | 0 | 0.083 | -0.099 | 14.166 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | B | 97 | LEU | 0 | -0.100 | 0.118 | 15.789 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | B | 98 | LYS | 0 | 0.083 | -0.093 | 13.678 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | B | 98 | LYS | 1 | 0.769 | 1.029 | 14.435 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | B | 99 | MET | 0 | 0.158 | -0.069 | 12.100 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | B | 99 | MET | 0 | -0.196 | 0.064 | 11.003 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | B | 100 | GLU | 0 | 0.069 | -0.137 | 7.894 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | B | 100 | GLU | -1 | -0.974 | -0.807 | 6.921 | -0.517 | -0.517 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | B | 101 | LEU | 0 | 0.133 | -0.101 | 6.557 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | B | 101 | LEU | 0 | -0.152 | 0.085 | 6.010 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | B | 102 | LEU | 0 | 0.080 | -0.119 | 7.914 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | B | 102 | LEU | 0 | -0.136 | 0.093 | 10.956 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | B | 103 | ILE | 0 | 0.113 | -0.101 | 10.583 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | B | 103 | ILE | 0 | -0.102 | 0.095 | 10.690 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | B | 104 | ILE | 0 | 0.051 | -0.106 | 12.575 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | B | 104 | ILE | 0 | -0.097 | 0.084 | 13.994 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | B | 105 | ASP | 0 | 0.069 | -0.107 | 15.667 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | B | 105 | ASP | -1 | -0.872 | -0.808 | 18.263 | 0.536 | 0.536 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | B | 106 | GLU | 0 | 0.054 | -0.110 | 18.328 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | B | 106 | GLU | -1 | -1.040 | -0.875 | 22.253 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | B | 107 | ILE | 0 | 0.136 | -0.128 | 18.194 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | B | 107 | ILE | 0 | -0.077 | 0.116 | 16.727 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | B | 108 | SER | 0 | -0.005 | -0.080 | 19.516 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | B | 108 | SER | 0 | -0.051 | 0.056 | 22.905 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | B | 109 | MET | 0 | 0.046 | -0.124 | 22.688 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | B | 109 | MET | 0 | -0.116 | 0.097 | 24.290 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | B | 110 | VAL | 0 | 0.046 | -0.147 | 21.161 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | B | 110 | VAL | 0 | -0.101 | 0.128 | 19.634 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | B | 111 | ARG | 0 | 0.110 | -0.085 | 22.681 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | B | 111 | ARG | 1 | 0.700 | 0.957 | 25.551 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | B | 112 | PRO | 0 | 0.030 | -0.090 | 21.995 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | B | 113 | ASP | 0 | 0.105 | 0.012 | 21.819 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | B | 113 | ASP | -1 | -0.704 | -0.700 | 25.602 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | B | 114 | ILE | 0 | 0.041 | -0.096 | 22.512 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | B | 114 | ILE | 0 | -0.093 | 0.090 | 20.846 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | B | 115 | LEU | 0 | 0.030 | -0.128 | 18.425 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | B | 115 | LEU | 0 | -0.043 | 0.127 | 16.258 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | B | 116 | ASP | 0 | 0.141 | -0.061 | 18.179 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | B | 116 | ASP | -1 | -0.792 | -0.718 | 20.360 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | B | 117 | THR | 0 | 0.010 | -0.098 | 20.237 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | B | 117 | THR | 0 | -0.071 | 0.041 | 22.456 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | B | 118 | ILE | 0 | 0.072 | -0.086 | 17.855 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | B | 118 | ILE | 0 | -0.076 | 0.093 | 15.801 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | B | 119 | ASP | 0 | 0.109 | -0.074 | 15.911 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | B | 119 | ASP | -1 | -0.883 | -0.806 | 16.198 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | B | 120 | ARG | 0 | 0.081 | -0.092 | 16.949 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | B | 120 | ARG | 1 | 0.739 | 0.981 | 21.089 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | B | 121 | LYS | 0 | 0.061 | -0.079 | 19.766 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | B | 121 | LYS | 1 | 0.737 | 1.010 | 19.838 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | B | 122 | LEU | 0 | 0.077 | -0.108 | 15.233 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | B | 122 | LEU | 0 | -0.073 | 0.112 | 13.017 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | B | 123 | ARG | 0 | 0.165 | -0.052 | 16.574 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | B | 123 | ARG | 1 | 0.720 | 0.991 | 16.195 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | B | 124 | TRP | 0 | 0.128 | -0.046 | 17.451 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | B | 124 | TRP | 0 | -0.178 | 0.021 | 21.225 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | B | 125 | VAL | 0 | 0.069 | -0.088 | 18.616 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | B | 125 | VAL | 0 | -0.145 | 0.059 | 17.296 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | B | 126 | TYR | 0 | 0.087 | -0.093 | 15.279 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | B | 126 | TYR | 0 | -0.121 | 0.068 | 12.254 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | B | 127 | GLU | 0 | 0.062 | -0.112 | 16.683 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | B | 127 | GLU | -1 | -1.044 | -0.845 | 19.265 | -0.376 | -0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | B | 128 | SER | 0 | 0.032 | -0.112 | 15.512 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | B | 128 | SER | 0 | -0.025 | 0.102 | 13.776 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | B | 129 | ASP | 0 | 0.150 | -0.081 | 16.994 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | B | 129 | ASP | -1 | -1.050 | -0.861 | 18.364 | -0.386 | -0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | B | 130 | GLU | 0 | 0.068 | -0.183 | 12.730 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | B | 130 | GLU | -1 | -0.950 | -0.792 | 9.205 | -1.856 | -1.856 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | B | 131 | PRO | 0 | -0.131 | -0.167 | 12.355 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | B | 132 | PHE | 0 | 0.055 | 0.009 | 11.660 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | B | 132 | PHE | 0 | -0.069 | 0.096 | 11.014 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | B | 133 | GLY | 0 | 0.010 | -0.111 | 11.990 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | B | 134 | GLY | 0 | 0.033 | 0.016 | 9.293 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | B | 135 | VAL | 0 | 0.066 | 0.014 | 7.318 | -0.573 | -0.573 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | B | 135 | VAL | 0 | -0.131 | 0.082 | 8.778 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | B | 136 | GLN | 0 | 0.191 | -0.084 | 4.701 | -0.278 | -0.272 | -0.001 | -0.006 | 0.002 | 0.000 |
| 181 | B | 136 | GLN | 0 | -0.130 | 0.098 | 2.878 | -2.760 | -1.115 | 0.552 | -0.893 | -1.304 | -0.002 |
| 182 | B | 137 | VAL | 0 | 0.053 | -0.115 | 6.022 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | B | 137 | VAL | 0 | -0.120 | 0.093 | 9.736 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | B | 138 | VAL | 0 | 0.090 | -0.115 | 9.002 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | B | 138 | VAL | 0 | -0.074 | 0.108 | 7.760 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | B | 139 | MET | 0 | 0.061 | -0.095 | 10.286 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | B | 139 | MET | 0 | -0.111 | 0.077 | 12.128 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | B | 140 | PHE | 0 | 0.069 | -0.122 | 14.036 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | B | 140 | PHE | 0 | -0.002 | 0.141 | 13.034 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | B | 141 | GLY | 0 | 0.014 | -0.074 | 16.820 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | B | 157 | ILE | 0 | 0.126 | 0.012 | 34.543 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | B | 157 | ILE | 0 | -0.067 | 0.082 | 32.917 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | B | 158 | LEU | 0 | 0.074 | -0.111 | 30.363 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | B | 158 | LEU | 0 | -0.101 | 0.099 | 28.077 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | B | 159 | SER | 0 | 0.081 | -0.053 | 30.720 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | B | 159 | SER | 0 | -0.030 | 0.069 | 34.225 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | B | 160 | ASP | 0 | 0.076 | -0.114 | 32.912 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | B | 160 | ASP | -1 | -1.021 | -0.843 | 33.960 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | B | 161 | PHE | 0 | -0.021 | -0.122 | 29.317 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | B | 161 | PHE | 0 | -0.077 | 0.071 | 28.453 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | B | 162 | TYR | 0 | 0.114 | -0.064 | 27.259 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | B | 162 | TYR | 0 | -0.195 | -0.010 | 23.595 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | B | 163 | ASP | 0 | 0.074 | -0.111 | 27.345 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | B | 163 | ASP | -1 | -1.025 | -0.835 | 27.186 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | B | 164 | GLY | 0 | -0.024 | -0.146 | 27.951 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | B | 165 | PHE | 0 | 0.056 | 0.006 | 27.309 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | B | 165 | PHE | 0 | -0.124 | 0.083 | 29.142 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | B | 166 | PHE | 0 | 0.157 | -0.074 | 24.851 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | B | 166 | PHE | 0 | -0.114 | 0.074 | 24.074 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | B | 167 | PHE | 0 | 0.138 | -0.086 | 20.433 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | B | 167 | PHE | 0 | -0.041 | 0.124 | 16.765 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | B | 168 | PHE | 0 | 0.114 | -0.086 | 19.257 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | B | 168 | PHE | 0 | -0.068 | 0.094 | 19.619 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | B | 169 | ASN | 0 | 0.021 | -0.122 | 20.280 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | B | 169 | ASN | 0 | -0.091 | 0.092 | 24.445 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | B | 170 | ALA | 0 | 0.157 | -0.075 | 19.977 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | B | 170 | ALA | 0 | -0.068 | 0.115 | 19.057 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | B | 171 | LEU | 0 | 0.046 | -0.133 | 20.289 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | B | 171 | LEU | 0 | -0.104 | 0.100 | 22.047 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | B | 172 | VAL | 0 | 0.086 | -0.128 | 17.041 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | B | 172 | VAL | 0 | -0.033 | 0.160 | 14.998 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | B | 173 | PHE | 0 | -0.011 | -0.136 | 16.035 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | B | 173 | PHE | 0 | -0.092 | 0.112 | 13.535 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | B | 174 | LYS | 0 | 0.111 | -0.121 | 17.096 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | B | 174 | LYS | 1 | 0.869 | 1.076 | 20.315 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | B | 175 | ARG | 0 | -0.013 | -0.147 | 16.511 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | B | 175 | ARG | 1 | 0.795 | 1.033 | 16.379 | 0.385 | 0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | B | 176 | THR | 0 | 0.014 | -0.061 | 12.312 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | B | 176 | THR | 0 | -0.004 | 0.079 | 10.456 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | B | 177 | GLY | 0 | 0.066 | -0.086 | 11.298 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | B | 178 | PHE | 0 | 0.063 | 0.022 | 10.106 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | B | 178 | PHE | 0 | -0.103 | 0.071 | 11.490 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | B | 179 | HIS | 0 | 0.120 | -0.089 | 9.987 | -0.303 | -0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | B | 179 | HIS | 0 | -0.089 | 0.085 | 7.164 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | B | 180 | ILE | 0 | 0.115 | -0.099 | 11.396 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | B | 180 | ILE | 0 | -0.124 | 0.087 | 15.000 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | B | 181 | VAL | 0 | -0.105 | -0.153 | 14.503 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | B | 181 | VAL | 0 | 0.090 | 0.058 | 12.797 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | B | 222 | ILE | 0 | 0.149 | 0.014 | 52.560 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | B | 222 | ILE | 0 | -0.059 | 0.104 | 50.701 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | B | 223 | SER | 0 | 0.047 | -0.079 | 50.475 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | B | 223 | SER | 0 | -0.024 | 0.095 | 50.303 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | B | 224 | SER | 0 | 0.036 | -0.067 | 51.430 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | B | 224 | SER | 0 | -0.041 | 0.065 | 55.333 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | B | 225 | SER | 0 | -0.044 | -0.116 | 53.392 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | B | 225 | SER | 0 | -0.005 | 0.095 | 52.646 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | B | 226 | TYR | 0 | 0.044 | -0.075 | 51.160 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | B | 226 | TYR | 0 | -0.090 | 0.078 | 49.265 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | B | 227 | ASP | 0 | 0.159 | -0.092 | 52.165 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | B | 227 | ASP | -1 | -1.005 | -0.852 | 52.511 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | B | 228 | ASN | 0 | 0.014 | -0.101 | 49.241 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | B | 228 | ASN | 0 | -0.103 | 0.067 | 49.592 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | B | 229 | GLU | 0 | 0.150 | -0.112 | 47.441 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | B | 229 | GLU | -1 | -1.002 | -0.861 | 48.255 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | B | 230 | TYR | 0 | 0.078 | -0.114 | 45.760 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | B | 230 | TYR | 0 | -0.085 | 0.097 | 46.079 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | B | 231 | ILE | 0 | 0.071 | -0.079 | 42.657 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | B | 231 | ILE | 0 | -0.111 | 0.107 | 40.396 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | B | 232 | HIS | 0 | 0.104 | -0.095 | 43.763 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | B | 232 | HIS | 0 | -0.132 | 0.071 | 45.742 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | B | 233 | ILE | 0 | 0.100 | -0.109 | 40.813 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | B | 233 | ILE | 0 | -0.090 | 0.127 | 38.567 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | B | 234 | CYS | 0 | -0.019 | -0.152 | 41.385 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | B | 234 | CYS | 0 | -0.037 | 0.109 | 42.900 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | B | 235 | THR | 0 | 0.089 | -0.043 | 40.072 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | B | 235 | THR | 0 | -0.032 | 0.070 | 40.022 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | B | 236 | HIS | 0 | 0.106 | -0.112 | 39.998 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | B | 236 | HIS | 0 | -0.078 | 0.121 | 42.843 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | B | 237 | LYS | 0 | 0.181 | -0.079 | 41.138 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | B | 237 | LYS | 1 | 0.818 | 1.056 | 39.448 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | B | 238 | ALA | 0 | 0.087 | -0.086 | 41.909 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | B | 238 | ALA | 0 | -0.047 | 0.106 | 45.792 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | B | 239 | ASP | 0 | 0.113 | -0.105 | 45.558 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | B | 239 | ASP | -1 | -0.988 | -0.845 | 45.559 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | B | 240 | VAL | 0 | 0.101 | -0.093 | 43.123 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | B | 240 | VAL | 0 | -0.139 | 0.100 | 41.546 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | B | 241 | GLU | 0 | 0.075 | -0.113 | 44.658 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | B | 241 | GLU | -1 | -0.968 | -0.848 | 42.928 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | B | 242 | LYS | 0 | 0.109 | -0.075 | 45.903 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | B | 242 | LYS | 1 | 0.796 | 1.034 | 49.716 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | B | 243 | ILE | 0 | 0.036 | -0.085 | 48.266 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | B | 243 | ILE | 0 | -0.082 | 0.078 | 46.627 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | B | 244 | ASN | 0 | 0.082 | -0.076 | 46.412 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | B | 244 | ASN | 0 | -0.070 | 0.074 | 43.430 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | B | 245 | ALA | 0 | 0.125 | -0.094 | 47.819 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | B | 245 | ALA | 0 | -0.077 | 0.105 | 49.447 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | B | 246 | ASP | 0 | 0.134 | -0.108 | 50.343 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | B | 246 | ASP | -1 | -0.990 | -0.842 | 52.799 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | B | 247 | LYS | 0 | 0.028 | -0.134 | 51.585 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | B | 247 | LYS | 1 | 0.820 | 1.075 | 50.625 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | B | 248 | LEU | 0 | 0.063 | -0.110 | 51.163 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | B | 248 | LEU | 0 | -0.089 | 0.129 | 49.619 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | B | 249 | GLY | 0 | -0.002 | -0.086 | 52.157 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | B | 250 | GLU | 0 | 0.045 | -0.051 | 54.668 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | B | 250 | GLU | -1 | -0.990 | -0.829 | 56.122 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | B | 251 | GLN | 0 | 0.023 | -0.129 | 57.091 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | B | 251 | GLN | 0 | -0.070 | 0.095 | 58.946 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | B | 252 | GLU | 0 | 0.047 | -0.118 | 57.082 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | B | 252 | GLU | -1 | -1.037 | -0.855 | 57.906 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | B | 253 | ILE | 0 | 0.122 | -0.130 | 53.847 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | B | 253 | ILE | 0 | -0.122 | 0.124 | 52.030 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | B | 254 | ARG | 0 | 0.055 | -0.134 | 51.878 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | B | 254 | ARG | 1 | 0.831 | 1.042 | 51.231 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | B | 255 | ASN | 0 | 0.081 | -0.072 | 49.257 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | B | 255 | ASN | 0 | -0.102 | 0.034 | 48.565 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | B | 256 | TYR | 0 | -0.010 | -0.112 | 46.081 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | B | 256 | TYR | 0 | -0.121 | 0.057 | 45.415 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | B | 257 | ASP | 0 | 0.147 | -0.097 | 45.035 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | B | 257 | ASP | -1 | -0.917 | -0.790 | 45.530 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | B | 258 | ILE | 0 | 0.069 | -0.085 | 40.589 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | B | 258 | ILE | 0 | -0.093 | 0.098 | 37.135 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | B | 259 | VAL | 0 | 0.048 | -0.116 | 40.345 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | B | 259 | VAL | 0 | -0.123 | 0.095 | 40.268 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | B | 260 | ILE | 0 | 0.072 | -0.131 | 37.497 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | B | 260 | ILE | 0 | -0.037 | 0.130 | 36.286 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | B | 261 | LYS | 0 | 0.030 | -0.123 | 36.573 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | B | 261 | LYS | 1 | 0.869 | 1.077 | 36.418 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | B | 262 | ASP | 0 | 0.142 | -0.055 | 35.293 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | B | 262 | ASP | -1 | -1.030 | -0.863 | 34.736 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | B | 263 | LYS | 0 | 0.068 | -0.127 | 32.559 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | B | 263 | LYS | 1 | 0.874 | 1.071 | 31.411 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | B | 264 | PHE | 0 | 0.142 | -0.112 | 31.851 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | B | 264 | PHE | 0 | -0.120 | 0.133 | 30.833 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | B | 265 | PRO | 0 | -0.037 | -0.108 | 30.377 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | B | 266 | GLU | 0 | 0.230 | 0.011 | 33.393 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | B | 266 | GLU | -1 | -0.967 | -0.809 | 37.202 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | B | 267 | SER | 0 | -0.009 | -0.083 | 33.226 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | B | 267 | SER | 0 | -0.074 | 0.040 | 32.177 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | B | 268 | SER | 0 | -0.013 | -0.118 | 30.247 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | B | 268 | SER | 0 | -0.006 | 0.083 | 29.548 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | B | 269 | ILE | 0 | 0.015 | -0.128 | 30.865 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | B | 269 | ILE | 0 | -0.061 | 0.144 | 34.346 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | B | 270 | PRO | 0 | -0.018 | -0.117 | 30.804 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | B | 271 | CYS | 0 | 0.037 | 0.004 | 32.924 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | B | 271 | CYS | 0 | -0.104 | 0.099 | 35.341 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | B | 272 | ASP | 0 | 0.121 | -0.122 | 36.438 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | B | 272 | ASP | -1 | -0.910 | -0.783 | 40.290 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | B | 273 | LEU | 0 | 0.100 | -0.110 | 40.047 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | B | 273 | LEU | 0 | -0.053 | 0.127 | 38.979 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | B | 274 | HIS | 0 | 0.056 | -0.096 | 41.615 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | B | 274 | HIS | 0 | -0.169 | 0.061 | 45.109 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | B | 275 | LEU | 0 | 0.241 | -0.074 | 44.019 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | B | 275 | LEU | 0 | -0.141 | 0.111 | 42.182 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | B | 276 | LYS | 0 | 0.048 | -0.114 | 44.846 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | B | 276 | LYS | 1 | 0.852 | 1.070 | 48.388 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | B | 277 | LEU | 0 | 0.058 | -0.108 | 47.744 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | B | 277 | LEU | 0 | -0.053 | 0.103 | 45.210 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | B | 278 | ARG | 0 | 0.102 | -0.117 | 49.368 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | B | 278 | ARG | 1 | 0.813 | 1.052 | 52.483 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | B | 279 | VAL | 0 | 0.085 | -0.131 | 51.328 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | B | 279 | VAL | 0 | -0.054 | 0.152 | 53.749 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | B | 280 | GLY | 0 | -0.032 | -0.130 | 52.175 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | B | 281 | ALA | 0 | 0.052 | -0.016 | 49.359 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | B | 281 | ALA | 0 | -0.062 | 0.108 | 48.639 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | B | 282 | ARG | 0 | 0.141 | -0.102 | 47.109 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | B | 282 | ARG | 1 | 0.672 | 0.982 | 44.808 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | B | 283 | VAL | 0 | 0.000 | -0.110 | 43.580 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | B | 283 | VAL | 0 | -0.051 | 0.102 | 42.989 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | B | 284 | MET | 0 | 0.167 | -0.094 | 39.334 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | B | 284 | MET | 0 | -0.112 | 0.102 | 35.862 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | B | 285 | SER | 0 | -0.016 | -0.078 | 37.340 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | B | 285 | SER | 0 | -0.032 | 0.055 | 36.229 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | B | 286 | LEU | 0 | 0.053 | -0.115 | 34.339 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | B | 286 | LEU | 0 | -0.064 | 0.115 | 34.060 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | B | 287 | VAL | 0 | -0.013 | -0.123 | 31.267 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | B | 287 | VAL | 0 | -0.039 | 0.121 | 31.268 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | B | 288 | ASN | 0 | 0.094 | -0.088 | 29.858 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | B | 288 | ASN | 0 | -0.061 | 0.077 | 27.647 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | B | 289 | ASP | 0 | 0.098 | -0.100 | 31.104 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | B | 289 | ASP | -1 | -0.929 | -0.805 | 34.113 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | B | 290 | SER | 0 | 0.086 | -0.079 | 31.909 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | B | 290 | SER | 0 | -0.049 | 0.065 | 31.156 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | B | 291 | LEU | 0 | 0.039 | -0.123 | 33.204 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | B | 291 | LEU | 0 | -0.088 | 0.120 | 33.708 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | B | 292 | LYS | 0 | 0.033 | -0.116 | 35.796 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | B | 292 | LYS | 1 | 0.825 | 1.060 | 37.597 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | B | 293 | GLY | 0 | -0.050 | -0.116 | 36.495 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | B | 294 | TYR | 0 | 0.031 | -0.003 | 36.190 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | B | 294 | TYR | 0 | -0.070 | 0.084 | 35.289 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | B | 295 | TYR | 0 | 0.104 | -0.100 | 32.897 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | B | 295 | TYR | 0 | -0.055 | 0.113 | 32.220 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | B | 296 | ASN | 0 | 0.148 | -0.080 | 31.345 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | B | 296 | ASN | 0 | -0.108 | 0.106 | 29.476 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | B | 297 | GLY | 0 | 0.051 | -0.098 | 32.721 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | B | 298 | MET | 0 | 0.081 | -0.008 | 35.359 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | B | 298 | MET | 0 | -0.135 | 0.108 | 36.848 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | B | 299 | LEU | 0 | 0.012 | -0.134 | 37.945 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | B | 299 | LEU | 0 | -0.042 | 0.138 | 40.042 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | B | 300 | GLY | 0 | 0.050 | -0.087 | 41.499 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | B | 301 | ILE | 0 | 0.074 | -0.003 | 44.654 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | B | 301 | ILE | 0 | -0.091 | 0.103 | 47.936 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | B | 302 | VAL | 0 | 0.091 | -0.112 | 47.957 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | B | 302 | VAL | 0 | -0.086 | 0.131 | 47.030 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | B | 303 | THR | 0 | -0.007 | -0.082 | 48.986 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | B | 303 | THR | 0 | -0.049 | 0.045 | 50.530 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | B | 304 | ALA | 0 | 0.113 | -0.081 | 50.644 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | B | 304 | ALA | 0 | -0.071 | 0.090 | 51.554 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | B | 305 | LEU | 0 | 0.006 | -0.121 | 50.103 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | B | 305 | LEU | 0 | -0.069 | 0.123 | 49.048 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | B | 306 | GLU | 0 | 0.089 | -0.096 | 50.101 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | B | 306 | GLU | -1 | -1.022 | -0.859 | 50.436 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | B | 307 | ASP | 0 | 0.166 | -0.114 | 49.951 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | B | 307 | ASP | -1 | -0.933 | -0.772 | 50.742 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | B | 308 | ASN | 0 | -0.002 | -0.098 | 46.618 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | B | 308 | ASN | 0 | -0.025 | 0.102 | 46.212 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | B | 309 | VAL | 0 | 0.100 | -0.107 | 45.447 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | B | 309 | VAL | 0 | -0.056 | 0.127 | 46.147 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | B | 310 | ILE | 0 | 0.102 | -0.097 | 45.480 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | B | 310 | ILE | 0 | -0.049 | 0.137 | 44.252 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | B | 311 | THR | 0 | 0.027 | -0.103 | 45.536 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | B | 311 | THR | 0 | -0.074 | 0.060 | 48.371 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | B | 312 | VAL | 0 | 0.079 | -0.107 | 45.184 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | B | 312 | VAL | 0 | -0.025 | 0.146 | 44.054 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | B | 313 | ARG | 0 | 0.121 | -0.065 | 45.869 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | B | 313 | ARG | 1 | 0.850 | 1.069 | 48.146 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | B | 314 | MET | 0 | 0.140 | -0.110 | 43.058 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | B | 314 | MET | 0 | -0.123 | 0.095 | 40.365 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | B | 315 | ASP | 0 | 0.140 | -0.110 | 43.656 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | B | 315 | ASP | -1 | -0.869 | -0.713 | 43.033 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | B | 316 | ASN | 0 | 0.009 | -0.096 | 42.847 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | B | 316 | ASN | 0 | -0.056 | 0.084 | 40.898 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | B | 317 | GLY | 0 | -0.051 | -0.135 | 44.154 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | B | 318 | ARG | 0 | 0.053 | -0.010 | 44.440 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | B | 318 | ARG | 1 | 0.888 | 1.078 | 40.494 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | B | 319 | THR | 0 | 0.037 | -0.079 | 45.384 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | B | 319 | THR | 0 | -0.055 | 0.070 | 47.855 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | B | 320 | ILE | 0 | 0.066 | -0.124 | 42.661 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | B | 320 | ILE | 0 | -0.052 | 0.135 | 40.060 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | B | 321 | LYS | 0 | 0.087 | -0.094 | 43.952 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | B | 321 | LYS | 1 | 0.852 | 1.076 | 45.211 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | B | 322 | PHE | 0 | 0.049 | -0.122 | 41.383 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | B | 322 | PHE | 0 | -0.065 | 0.101 | 38.412 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | B | 323 | GLU | 0 | 0.077 | -0.118 | 40.706 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | B | 323 | GLU | -1 | -0.953 | -0.840 | 40.746 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | B | 324 | ARG | 0 | 0.085 | -0.100 | 39.865 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | B | 324 | ARG | 1 | 0.757 | 0.999 | 40.143 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | B | 325 | TYR | 0 | 0.103 | -0.071 | 35.674 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | B | 325 | TYR | 0 | -0.073 | 0.084 | 29.571 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | B | 326 | THR | 0 | 0.009 | -0.104 | 34.400 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | B | 326 | THR | 0 | -0.080 | 0.039 | 32.991 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | B | 327 | TRP | 0 | 0.035 | -0.115 | 30.619 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | B | 327 | TRP | 0 | -0.038 | 0.106 | 29.511 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | B | 328 | SER | 0 | 0.124 | -0.082 | 28.545 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | B | 328 | SER | 0 | -0.082 | 0.053 | 27.692 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | B | 329 | ASN | 0 | 0.108 | -0.080 | 27.391 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | B | 329 | ASN | 0 | -0.143 | 0.053 | 27.299 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | B | 330 | THR | 0 | -0.069 | -0.077 | 24.395 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | B | 330 | THR | 0 | 0.029 | 0.067 | 23.385 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | B | 331 | GLN | 0 | 0.048 | -0.088 | 23.108 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | B | 331 | GLN | 0 | -0.118 | 0.042 | 24.228 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | B | 332 | TYR | 0 | 0.104 | -0.096 | 19.481 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | B | 332 | TYR | 0 | -0.053 | 0.109 | 17.137 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | B | 333 | THR | 0 | 0.039 | -0.057 | 20.831 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | B | 333 | THR | 0 | -0.003 | 0.082 | 22.927 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | B | 334 | LEU | 0 | 0.095 | -0.121 | 19.714 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | B | 334 | LEU | 0 | -0.072 | 0.157 | 17.563 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | B | 335 | LYS | 0 | 0.037 | -0.083 | 20.057 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | B | 335 | LYS | 1 | 0.711 | 0.946 | 20.697 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | B | 336 | ASP | 0 | 0.073 | -0.108 | 21.626 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | B | 336 | ASP | -1 | -0.890 | -0.825 | 22.824 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | B | 337 | ASN | 0 | 0.017 | -0.063 | 19.204 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | B | 337 | ASN | 0 | -0.121 | 0.038 | 18.128 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | B | 338 | GLU | 0 | 0.179 | -0.006 | 16.167 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | B | 338 | GLU | -1 | -0.885 | -0.845 | 14.764 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | B | 339 | ILE | 0 | 0.115 | -0.110 | 16.143 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | B | 339 | ILE | 0 | -0.053 | 0.128 | 13.781 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | B | 340 | VAL | 0 | -0.033 | -0.113 | 17.336 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | B | 340 | VAL | 0 | -0.050 | 0.106 | 19.759 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | B | 341 | LYS | 0 | 0.098 | -0.100 | 19.932 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | B | 341 | LYS | 1 | 0.841 | 1.053 | 19.643 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | B | 342 | GLU | 0 | 0.017 | -0.118 | 21.821 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | B | 342 | GLU | -1 | -0.901 | -0.792 | 25.394 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | B | 343 | GLU | 0 | 0.137 | -0.127 | 25.553 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | B | 343 | GLU | -1 | -0.969 | -0.789 | 28.371 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | B | 344 | ILE | 0 | -0.018 | -0.132 | 28.121 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | B | 344 | ILE | 0 | -0.138 | 0.092 | 27.579 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | B | 345 | GLY | 0 | 0.084 | -0.091 | 30.064 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | B | 346 | SER | 0 | 0.010 | 0.007 | 31.047 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | B | 346 | SER | 0 | 0.022 | 0.097 | 32.634 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | B | 347 | CYS | 0 | -0.008 | -0.083 | 33.239 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | B | 347 | CYS | 0 | -0.099 | 0.089 | 34.381 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | B | 348 | THR | 0 | 0.076 | -0.067 | 35.027 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | B | 348 | THR | 0 | -0.028 | 0.084 | 36.764 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | B | 349 | GLN | 0 | 0.116 | -0.093 | 37.710 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | B | 349 | GLN | 0 | -0.065 | 0.090 | 38.150 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | B | 350 | PHE | 0 | -0.004 | -0.110 | 38.202 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | B | 350 | PHE | 0 | -0.066 | 0.104 | 41.536 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | B | 351 | PRO | 0 | -0.008 | -0.091 | 35.765 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | B | 352 | LEU | 0 | 0.039 | -0.014 | 37.421 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | B | 352 | LEU | 0 | -0.036 | 0.084 | 40.017 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | B | 353 | THR | 0 | 0.031 | -0.077 | 39.971 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | B | 353 | THR | 0 | -0.090 | 0.053 | 38.637 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | B | 354 | LEU | 0 | 0.099 | -0.101 | 41.114 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | B | 354 | LEU | 0 | -0.091 | 0.101 | 44.689 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | B | 355 | ALA | 0 | 0.045 | -0.103 | 42.180 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | B | 355 | ALA | 0 | -0.073 | 0.110 | 41.509 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | B | 356 | TRP | 0 | 0.109 | -0.108 | 43.138 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | B | 356 | TRP | 0 | -0.113 | 0.101 | 47.387 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | B | 357 | ALA | 0 | 0.130 | -0.083 | 43.905 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | B | 357 | ALA | 0 | -0.077 | 0.088 | 44.322 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | B | 358 | ILE | 0 | 0.043 | -0.121 | 39.370 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | B | 358 | ILE | 0 | -0.044 | 0.132 | 36.253 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | B | 359 | THR | 0 | 0.039 | -0.038 | 38.298 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | B | 359 | THR | 0 | -0.041 | 0.048 | 37.200 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | B | 360 | ILE | 0 | 0.145 | -0.048 | 36.393 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | B | 360 | ILE | 0 | -0.055 | 0.117 | 34.478 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | B | 361 | HIS | 0 | 0.104 | -0.050 | 33.039 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | B | 361 | HIS | 0 | -0.084 | 0.071 | 29.991 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | B | 362 | LYS | 0 | 0.067 | -0.114 | 32.345 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | B | 362 | LYS | 1 | 0.893 | 1.075 | 33.749 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | B | 363 | SER | 0 | 0.071 | -0.057 | 33.316 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | B | 363 | SER | 0 | -0.070 | 0.050 | 35.275 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | B | 364 | GLN | 0 | 0.042 | -0.162 | 29.858 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | B | 364 | GLN | 0 | -0.067 | 0.137 | 26.876 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | B | 365 | GLY | 0 | -0.020 | -0.111 | 28.208 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 516 | B | 366 | LEU | 0 | -0.007 | -0.018 | 29.056 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 517 | B | 366 | LEU | 0 | -0.025 | 0.114 | 30.932 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 518 | B | 367 | THR | 0 | -0.012 | -0.098 | 32.300 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 519 | B | 367 | THR | 0 | -0.007 | 0.083 | 32.314 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 520 | B | 368 | PHE | 0 | 0.037 | -0.114 | 34.853 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 521 | B | 368 | PHE | 0 | -0.060 | 0.094 | 36.815 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 522 | B | 369 | ASP | 0 | 0.173 | -0.087 | 38.548 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 523 | B | 369 | ASP | -1 | -0.984 | -0.814 | 40.434 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 524 | B | 370 | LYS | 0 | 0.073 | -0.095 | 41.348 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 525 | B | 370 | LYS | 1 | 0.829 | 1.057 | 44.945 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 526 | B | 371 | ILE | 0 | 0.079 | -0.099 | 41.984 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 527 | B | 371 | ILE | 0 | -0.068 | 0.108 | 39.846 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 528 | B | 372 | ILE | 0 | 0.128 | -0.101 | 43.355 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 529 | B | 372 | ILE | 0 | -0.124 | 0.121 | 46.572 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 530 | B | 373 | ILE | 0 | 0.019 | -0.129 | 43.472 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 531 | B | 373 | ILE | 0 | -0.071 | 0.105 | 40.935 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 532 | B | 374 | HIS | 0 | -0.002 | -0.087 | 44.037 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 533 | B | 374 | HIS | 1 | 0.856 | 0.932 | 45.162 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 534 | B | 385 | TYR | 0 | 0.152 | 0.023 | 35.178 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 535 | B | 385 | TYR | 0 | -0.056 | 0.096 | 30.180 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 536 | B | 386 | VAL | 0 | 0.126 | -0.080 | 33.706 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 537 | B | 386 | VAL | 0 | -0.075 | 0.106 | 32.300 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 538 | B | 387 | ALA | 0 | 0.128 | -0.086 | 34.572 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 539 | B | 387 | ALA | 0 | -0.072 | 0.103 | 39.028 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 540 | B | 388 | LEU | 0 | 0.083 | -0.114 | 37.876 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 541 | B | 388 | LEU | 0 | -0.089 | 0.106 | 37.908 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 542 | B | 389 | SER | 0 | 0.013 | -0.077 | 33.677 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 543 | B | 389 | SER | 0 | -0.082 | 0.031 | 32.859 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 544 | B | 390 | ARG | 0 | 0.041 | -0.098 | 34.391 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 545 | B | 390 | ARG | 1 | 0.783 | 1.030 | 31.573 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 546 | B | 391 | CYS | 0 | 0.117 | -0.103 | 36.041 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 547 | B | 391 | CYS | 0 | -0.135 | 0.111 | 39.255 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 548 | B | 392 | ARG | 0 | 0.089 | -0.098 | 36.321 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 549 | B | 392 | ARG | 1 | 0.768 | 0.992 | 35.527 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 550 | B | 393 | THR | 0 | -0.012 | -0.094 | 37.396 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 551 | B | 393 | THR | 0 | -0.020 | 0.069 | 39.708 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 552 | B | 394 | LEU | 0 | 0.207 | -0.071 | 40.031 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 553 | B | 394 | LEU | 0 | -0.096 | 0.120 | 41.441 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 554 | B | 395 | GLU | 0 | -0.025 | -0.159 | 42.222 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 555 | B | 395 | GLU | -1 | -0.940 | -0.827 | 44.015 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 556 | B | 396 | GLY | 0 | -0.017 | -0.096 | 43.475 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 557 | B | 397 | ILE | 0 | 0.089 | -0.011 | 43.397 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 558 | B | 397 | ILE | 0 | -0.083 | 0.106 | 40.149 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 559 | B | 398 | VAL | 0 | 0.028 | -0.107 | 44.328 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 560 | B | 398 | VAL | 0 | -0.050 | 0.118 | 47.834 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 561 | B | 399 | SER | 0 | 0.014 | -0.084 | 46.228 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 562 | B | 399 | SER | 0 | -0.012 | 0.076 | 46.252 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 563 | B | 400 | ASP | 0 | -0.144 | -0.166 | 47.775 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 564 | B | 400 | ASP | -1 | -0.777 | -0.883 | 48.790 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 565 | B | 417 | PHE | 0 | 0.146 | 0.003 | 23.536 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 566 | B | 417 | PHE | 0 | -0.072 | 0.104 | 18.492 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 567 | B | 418 | GLU | 0 | 0.043 | -0.144 | 22.402 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 568 | B | 418 | GLU | -1 | -0.868 | -0.800 | 23.126 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 569 | B | 419 | ARG | 0 | 0.003 | -0.093 | 23.224 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 570 | B | 419 | ARG | 1 | 0.829 | 1.025 | 26.332 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 571 | B | 420 | ALA | 0 | 0.148 | -0.066 | 22.681 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 572 | B | 420 | ALA | 0 | -0.058 | 0.117 | 22.123 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 573 | B | 421 | TYR | 0 | 0.178 | -0.028 | 18.682 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 574 | B | 421 | TYR | 0 | -0.078 | 0.126 | 17.640 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 575 | B | 422 | LYS | 0 | 0.085 | -0.070 | 19.008 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 576 | B | 422 | LYS | 1 | 0.791 | 0.993 | 21.299 | -0.431 | -0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
| 577 | B | 423 | SER | 0 | -0.065 | -0.090 | 21.047 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 578 | B | 423 | SER | 0 | -0.066 | 0.044 | 22.764 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 579 | B | 424 | GLU | 0 | -0.067 | -0.138 | 19.242 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 580 | B | 424 | GLU | -1 | -0.977 | -0.859 | 18.536 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 581 | B | 425 | GLY | 0 | 0.040 | -0.108 | 16.737 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 582 | B | 426 | ASN | 0 | 0.053 | -0.006 | 15.400 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 583 | B | 426 | ASN | 0 | -0.129 | 0.064 | 15.813 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 584 | B | 427 | TYR | 0 | 0.161 | -0.100 | 13.995 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 585 | B | 427 | TYR | 0 | -0.127 | 0.067 | 9.912 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 586 | B | 428 | TYR | 0 | 0.048 | -0.104 | 14.343 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 587 | B | 428 | TYR | 0 | -0.075 | 0.091 | 16.374 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 588 | B | 429 | GLY | 0 | 0.044 | -0.065 | 14.556 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 589 | B | 430 | LYS | 0 | 0.148 | 0.008 | 15.578 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 590 | B | 430 | LYS | 1 | 0.810 | 1.090 | 14.914 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 591 | B | 431 | ARG | 0 | 0.048 | -0.105 | 12.395 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 592 | B | 431 | ARG | 1 | 0.843 | 1.080 | 13.128 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 593 | B | 432 | LEU | 0 | -0.136 | -0.164 | 9.865 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 594 | B | 432 | LEU | 0 | 0.122 | 0.088 | 7.827 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |