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: GYZL1
Calculation Name: 3H4R-A-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 3H4R
Chain ID: A
UniProt ID: P15032
Base Structure: X-ray
Registration Date: 2025-07-08
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | 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 | 416 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2603399.291035 |
|---|---|
| FMO2-HF: Nuclear repulsion | 2513894.818796 |
| FMO2-HF: Total energy | -89504.472239 |
| FMO2-MP2: Total energy | -89762.59404 |
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(A:612:PRO)
Summations of interaction energy for
fragment #1(A:612:PRO)
| 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. |
| -2.726 | -2.274 | 8.743 | -4.25 | -4.942 | -0.006 |
Interaction energy analysis for fragmet #1(A:612:PRO)
| 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]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3 | A | 614 | ILE | 0 | 0.030 | -0.071 | 3.169 | -3.273 | 0.384 | 0.071 | -2.145 | -1.582 | -0.001 |
| 4 | A | 614 | ILE | 0 | -0.028 | 0.166 | 5.161 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 615 | SER | 0 | 0.077 | -0.040 | 5.736 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 615 | SER | 0 | -0.072 | 0.038 | 5.841 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 616 | LYS | 0 | 0.212 | -0.086 | 7.215 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 616 | LYS | 1 | 0.722 | 1.017 | 11.641 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 617 | SER | 0 | -0.002 | -0.107 | 10.019 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 617 | SER | 0 | -0.040 | 0.067 | 8.997 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 618 | GLN | 0 | 0.060 | -0.076 | 7.690 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 618 | GLN | 0 | -0.118 | 0.091 | 3.791 | 0.065 | 0.190 | -0.001 | -0.018 | -0.106 | 0.000 |
| 13 | A | 619 | LEU | 0 | 0.032 | -0.120 | 8.953 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 619 | LEU | 0 | 0.037 | 0.149 | 10.622 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 620 | ASP | 0 | 0.103 | -0.096 | 11.856 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 620 | ASP | -1 | -0.826 | -0.743 | 12.920 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 621 | ASP | 0 | 0.081 | -0.090 | 12.127 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 621 | ASP | -1 | -0.936 | -0.819 | 11.005 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 622 | ILE | 0 | 0.102 | -0.112 | 12.543 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 622 | ILE | 0 | -0.084 | 0.096 | 10.299 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 623 | ALA | 0 | 0.023 | -0.101 | 14.170 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 623 | ALA | 0 | -0.090 | 0.071 | 16.475 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 624 | ASP | 0 | 0.025 | -0.103 | 16.640 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 624 | ASP | -1 | -1.047 | -0.869 | 17.354 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 625 | THR | 0 | 0.019 | -0.110 | 16.955 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 625 | THR | 0 | -0.091 | 0.063 | 18.387 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 626 | PRO | 0 | 0.024 | -0.067 | 15.025 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 627 | ALA | 0 | 0.135 | 0.028 | 14.132 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 627 | ALA | 0 | -0.061 | 0.110 | 17.366 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 628 | LEU | 0 | 0.087 | -0.143 | 14.364 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 628 | LEU | 0 | -0.082 | 0.135 | 14.661 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 629 | TYR | 0 | 0.094 | -0.073 | 11.251 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 629 | TYR | 0 | -0.110 | 0.076 | 6.907 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 630 | LEU | 0 | 0.080 | -0.140 | 9.938 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 630 | LEU | 0 | -0.065 | 0.130 | 10.645 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 631 | TRP | 0 | 0.014 | -0.096 | 11.002 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 631 | TRP | 0 | -0.112 | 0.059 | 14.232 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 632 | ARG | 0 | 0.109 | -0.103 | 10.764 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 632 | ARG | 1 | 0.819 | 1.064 | 9.180 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 633 | LYS | 0 | -0.063 | -0.098 | 8.170 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 633 | LYS | 1 | 0.849 | 1.055 | 5.531 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 634 | ASN | 0 | 0.141 | -0.086 | 9.383 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 634 | ASN | 0 | -0.137 | 0.052 | 12.079 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 635 | ALA | 0 | 0.108 | -0.111 | 12.644 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 635 | ALA | 0 | -0.091 | 0.123 | 14.778 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 636 | PRO | 0 | -0.062 | -0.106 | 14.221 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 637 | VAL | 0 | 0.090 | 0.038 | 15.629 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 637 | VAL | 0 | -0.082 | 0.070 | 13.871 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 638 | ASP | 0 | 0.081 | -0.105 | 16.660 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 638 | ASP | -1 | -0.966 | -0.848 | 20.988 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 639 | THR | 0 | 0.009 | -0.079 | 18.743 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 639 | THR | 0 | -0.050 | 0.058 | 17.510 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 640 | THR | 0 | -0.038 | -0.095 | 19.381 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 640 | THR | 0 | -0.035 | 0.064 | 22.380 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 641 | LYS | 0 | 0.164 | -0.059 | 21.181 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 641 | LYS | 1 | 0.792 | 1.002 | 17.336 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 642 | THR | 0 | -0.001 | -0.099 | 22.049 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 642 | THR | 0 | -0.049 | 0.094 | 25.383 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 643 | LYS | 0 | 0.139 | -0.079 | 25.752 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 643 | LYS | 1 | 0.834 | 1.027 | 20.936 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 644 | THR | 0 | -0.076 | -0.090 | 24.744 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 644 | THR | 0 | 0.039 | 0.087 | 26.426 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 645 | LEU | 0 | 0.174 | -0.041 | 25.323 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 645 | LEU | 0 | -0.096 | 0.079 | 24.339 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 646 | ASP | 0 | -0.012 | -0.084 | 20.992 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 646 | ASP | -1 | -0.844 | -0.818 | 18.768 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 647 | LEU | 0 | 0.156 | -0.074 | 22.238 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 647 | LEU | 0 | -0.046 | 0.120 | 25.142 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 648 | GLY | 0 | 0.015 | -0.080 | 22.816 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 649 | THR | 0 | 0.043 | 0.060 | 19.406 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 649 | THR | 0 | -0.032 | 0.029 | 17.566 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 650 | ALA | 0 | 0.112 | -0.063 | 20.175 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 650 | ALA | 0 | -0.094 | 0.072 | 23.974 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 651 | PHE | 0 | 0.110 | -0.080 | 23.034 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 651 | PHE | 0 | -0.108 | 0.059 | 24.072 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 652 | HIS | 0 | 0.083 | -0.112 | 19.748 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 652 | HIS | 0 | -0.139 | 0.071 | 15.961 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 653 | CYS | 0 | 0.126 | -0.094 | 20.315 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 653 | CYS | 0 | -0.167 | 0.091 | 20.205 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 654 | ARG | 0 | 0.074 | -0.082 | 21.122 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 654 | ARG | 1 | 0.737 | 1.004 | 25.732 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 655 | VAL | 0 | 0.048 | -0.129 | 24.242 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 655 | VAL | 0 | -0.097 | 0.078 | 23.249 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 656 | LEU | 0 | 0.007 | -0.085 | 20.261 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 656 | LEU | 0 | -0.106 | 0.096 | 18.066 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 657 | GLU | 0 | 0.213 | -0.045 | 20.586 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 657 | GLU | -1 | -1.079 | -0.888 | 18.094 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 658 | LEU | 0 | 0.110 | -0.115 | 21.648 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 658 | LEU | 0 | -0.068 | 0.112 | 24.517 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 659 | GLU | 0 | 0.043 | -0.110 | 24.959 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 659 | GLU | -1 | -0.975 | -0.864 | 24.304 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 660 | GLU | 0 | 0.074 | -0.109 | 21.457 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 660 | GLU | -1 | -0.872 | -0.778 | 19.140 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 661 | PHE | 0 | 0.091 | -0.067 | 22.918 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 661 | PHE | 0 | -0.085 | 0.069 | 24.293 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 662 | SER | 0 | -0.053 | -0.112 | 24.434 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 662 | SER | 0 | -0.044 | 0.078 | 27.799 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 663 | ASN | 0 | 0.056 | -0.036 | 24.241 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 663 | ASN | 0 | -0.174 | 0.002 | 23.288 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 664 | ARG | 0 | -0.058 | -0.120 | 21.775 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 664 | ARG | 1 | 0.899 | 0.916 | 18.819 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 699 | ALA | 0 | 0.130 | 0.019 | 31.623 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 699 | ALA | 0 | -0.096 | 0.065 | 32.082 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 700 | GLU | 0 | -0.043 | -0.115 | 33.288 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 700 | GLU | -1 | -0.862 | -0.828 | 35.011 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 701 | GLU | 0 | 0.020 | -0.128 | 32.043 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 701 | GLU | -1 | -0.813 | -0.776 | 31.346 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 702 | GLY | 0 | -0.008 | -0.101 | 31.097 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 703 | ARG | 0 | 0.134 | 0.045 | 32.140 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 703 | ARG | 1 | 0.877 | 1.052 | 36.059 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 704 | LYS | 0 | -0.013 | -0.105 | 32.972 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 704 | LYS | 1 | 0.776 | 0.982 | 31.088 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 705 | ILE | 0 | 0.091 | -0.080 | 29.312 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 705 | ILE | 0 | -0.022 | 0.130 | 26.642 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 706 | GLU | 0 | 0.129 | -0.083 | 30.194 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 706 | GLU | -1 | -0.961 | -0.825 | 32.129 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 707 | LEU | 0 | 0.083 | -0.099 | 32.535 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 707 | LEU | 0 | -0.145 | 0.061 | 34.930 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 708 | MET | 0 | 0.027 | -0.129 | 30.595 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 708 | MET | 0 | -0.111 | 0.070 | 27.874 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 709 | TYR | 0 | 0.131 | -0.058 | 29.556 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 709 | TYR | 0 | -0.006 | 0.125 | 27.444 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 710 | GLN | 0 | 0.112 | -0.092 | 30.345 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 710 | GLN | 0 | -0.089 | 0.102 | 34.773 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 711 | SER | 0 | 0.010 | -0.088 | 33.316 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 711 | SER | 0 | -0.125 | 0.006 | 32.898 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 712 | VAL | 0 | -0.022 | -0.112 | 29.902 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 712 | VAL | 0 | -0.030 | 0.087 | 28.371 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 713 | MET | 0 | 0.101 | -0.109 | 31.470 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 713 | MET | 0 | -0.096 | 0.120 | 31.068 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 714 | ALA | 0 | 0.119 | -0.067 | 33.187 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 714 | ALA | 0 | -0.147 | 0.080 | 36.140 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 715 | LEU | 0 | 0.032 | -0.117 | 34.823 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 715 | LEU | 0 | -0.109 | 0.101 | 31.734 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 716 | PRO | 0 | 0.068 | -0.083 | 33.730 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 717 | LEU | 0 | 0.098 | -0.022 | 32.286 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 717 | LEU | 0 | -0.095 | 0.119 | 29.107 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 718 | GLY | 0 | 0.038 | -0.093 | 29.221 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 719 | GLN | 0 | 0.223 | 0.020 | 29.251 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 719 | GLN | 0 | -0.131 | 0.107 | 32.969 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 720 | TRP | 0 | 0.054 | -0.104 | 30.680 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 720 | TRP | 0 | -0.089 | 0.082 | 28.407 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 721 | LEU | 0 | 0.028 | -0.088 | 26.807 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 721 | LEU | 0 | -0.134 | 0.077 | 25.277 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 722 | VAL | 0 | 0.087 | -0.101 | 25.775 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 722 | VAL | 0 | -0.034 | 0.101 | 26.241 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 723 | GLU | 0 | 0.066 | -0.062 | 26.634 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 723 | GLU | -1 | -1.108 | -0.927 | 30.430 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 724 | SER | 0 | 0.007 | -0.070 | 27.107 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 724 | SER | 0 | -0.069 | 0.006 | 27.055 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 725 | ALA | 0 | 0.145 | -0.090 | 26.670 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 725 | ALA | 0 | -0.112 | 0.116 | 27.164 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 726 | GLY | 0 | -0.048 | -0.150 | 22.775 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 727 | HIS | 0 | 0.088 | 0.045 | 18.606 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 727 | HIS | 0 | -0.099 | 0.063 | 17.947 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 728 | ALA | 0 | 0.194 | -0.051 | 17.492 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 728 | ALA | 0 | -0.062 | 0.093 | 17.576 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 729 | GLU | 0 | 0.124 | -0.067 | 13.514 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 729 | GLU | -1 | -0.965 | -0.857 | 12.703 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 730 | SER | 0 | -0.047 | -0.119 | 11.736 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 730 | SER | 0 | -0.003 | 0.081 | 14.041 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 731 | SER | 0 | 0.037 | -0.076 | 8.514 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 731 | SER | 0 | -0.053 | 0.041 | 7.830 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 732 | ILE | 0 | 0.009 | -0.131 | 9.162 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 732 | ILE | 0 | 0.006 | 0.163 | 11.262 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 733 | TYR | 0 | 0.038 | -0.119 | 8.325 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 733 | TYR | 0 | -0.096 | 0.066 | 3.770 | -0.143 | 0.146 | 0.002 | -0.040 | -0.251 | 0.000 |
| 168 | A | 734 | TRP | 0 | 0.062 | -0.093 | 9.247 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 734 | TRP | 0 | -0.024 | 0.170 | 9.836 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 735 | GLU | 0 | 0.076 | -0.124 | 10.703 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 735 | GLU | -1 | -0.970 | -0.826 | 11.231 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 736 | ASP | 0 | 0.113 | -0.099 | 12.467 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 736 | ASP | -1 | -0.939 | -0.854 | 13.839 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 737 | PRO | 0 | -0.074 | -0.118 | 14.809 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 738 | GLU | 0 | 0.123 | 0.014 | 18.125 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 738 | GLU | -1 | -0.989 | -0.832 | 18.996 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 739 | THR | 0 | -0.014 | -0.117 | 15.686 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 739 | THR | 0 | -0.066 | 0.044 | 14.706 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 740 | GLY | 0 | 0.023 | -0.077 | 14.886 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 741 | ILE | 0 | 0.094 | 0.003 | 11.257 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 741 | ILE | 0 | -0.095 | 0.112 | 9.520 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 742 | LEU | 0 | 0.135 | -0.087 | 7.536 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 742 | LEU | 0 | -0.140 | 0.114 | 4.866 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 743 | CYS | 0 | 0.030 | -0.179 | 7.674 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 743 | CYS | 0 | -0.078 | 0.125 | 9.965 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 744 | ARG | 0 | 0.181 | -0.076 | 5.367 | -0.097 | -0.040 | -0.002 | -0.004 | -0.050 | 0.000 |
| 187 | A | 744 | ARG | 1 | 0.742 | 1.030 | 2.147 | 0.314 | -3.362 | 8.673 | -2.043 | -2.953 | -0.005 |
| 188 | A | 745 | CYS | 0 | -0.077 | -0.173 | 6.873 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 745 | CYS | 0 | -0.090 | 0.143 | 10.353 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 746 | ARG | 0 | 0.092 | -0.099 | 9.179 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 746 | ARG | 1 | 0.798 | 1.055 | 8.037 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 747 | PRO | 0 | 0.069 | -0.094 | 10.535 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 748 | ASP | 0 | 0.194 | 0.066 | 14.323 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 748 | ASP | -1 | -0.969 | -0.861 | 15.276 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 749 | LYS | 0 | 0.146 | -0.083 | 16.345 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 749 | LYS | 1 | 0.780 | 1.052 | 20.133 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 750 | ILE | 0 | 0.025 | -0.110 | 18.392 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 750 | ILE | 0 | -0.125 | 0.105 | 16.894 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 751 | ILE | 0 | 0.120 | -0.120 | 19.615 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 751 | ILE | 0 | -0.139 | 0.091 | 23.301 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 752 | PRO | 0 | -0.020 | -0.109 | 21.467 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 753 | GLU | 0 | 0.163 | 0.049 | 23.560 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 753 | GLU | -1 | -1.031 | -0.880 | 27.831 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 754 | PHE | 0 | 0.026 | -0.106 | 26.787 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 754 | PHE | 0 | -0.104 | 0.081 | 27.950 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 755 | HIS | 0 | 0.056 | -0.103 | 23.257 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 755 | HIS | 0 | -0.140 | 0.088 | 23.567 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 756 | TRP | 0 | 0.184 | -0.074 | 23.671 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 756 | TRP | 0 | -0.111 | 0.074 | 24.526 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 757 | ILE | 0 | 0.087 | -0.090 | 19.469 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 757 | ILE | 0 | -0.075 | 0.105 | 16.654 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 758 | MET | 0 | 0.127 | -0.107 | 20.203 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 758 | MET | 0 | -0.098 | 0.122 | 21.271 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 759 | ASP | 0 | 0.041 | -0.114 | 18.679 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 759 | ASP | -1 | -0.938 | -0.830 | 16.651 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 760 | VAL | 0 | 0.120 | -0.124 | 19.339 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 760 | VAL | 0 | -0.082 | 0.127 | 20.191 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 761 | LYS | 0 | 0.055 | -0.123 | 19.639 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 761 | LYS | 1 | 0.761 | 1.057 | 16.289 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 762 | THR | 0 | 0.030 | -0.091 | 21.844 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 762 | THR | 0 | -0.013 | 0.084 | 23.283 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 763 | THR | 0 | -0.034 | -0.058 | 24.252 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 763 | THR | 0 | -0.041 | 0.030 | 26.300 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 764 | ALA | 0 | 0.150 | -0.106 | 26.976 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 764 | ALA | 0 | -0.063 | 0.136 | 29.867 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 765 | ASP | 0 | 0.090 | -0.109 | 30.254 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 765 | ASP | -1 | -0.977 | -0.846 | 31.645 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 766 | ILE | 0 | 0.136 | -0.132 | 30.406 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 766 | ILE | 0 | -0.020 | 0.183 | 29.555 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 767 | GLN | 0 | 0.043 | -0.119 | 31.388 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 767 | GLN | 0 | -0.081 | 0.101 | 35.176 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 768 | ARG | 0 | 0.210 | -0.088 | 31.544 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 768 | ARG | 1 | 0.771 | 1.073 | 26.664 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 769 | PHE | 0 | 0.147 | -0.073 | 27.757 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 769 | PHE | 0 | -0.071 | 0.088 | 23.664 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 770 | LYS | 0 | 0.089 | -0.082 | 28.194 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 770 | LYS | 1 | 0.874 | 1.078 | 31.781 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 771 | THR | 0 | 0.010 | -0.117 | 29.913 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 771 | THR | 0 | -0.062 | 0.059 | 30.296 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 772 | ALA | 0 | 0.102 | -0.066 | 27.417 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 772 | ALA | 0 | -0.147 | 0.087 | 26.769 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 773 | TYR | 0 | 0.066 | -0.089 | 23.729 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 773 | TYR | 0 | -0.070 | 0.095 | 23.485 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 774 | TYR | 0 | 0.094 | -0.096 | 22.781 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 774 | TYR | 0 | -0.076 | 0.114 | 25.891 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 775 | ASP | 0 | 0.040 | -0.122 | 22.962 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 775 | ASP | -1 | -0.977 | -0.854 | 24.164 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 776 | TYR | 0 | 0.033 | -0.125 | 20.054 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 776 | TYR | 0 | -0.071 | 0.097 | 19.895 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 777 | ARG | 0 | 0.047 | -0.107 | 18.405 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 777 | ARG | 1 | 0.642 | 0.920 | 15.196 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 778 | TYR | 0 | 0.082 | -0.121 | 18.379 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 778 | TYR | 0 | -0.052 | 0.117 | 17.888 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 779 | HIS | 0 | 0.075 | -0.083 | 19.898 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 779 | HIS | 0 | -0.003 | 0.106 | 22.159 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 780 | VAL | 0 | 0.134 | -0.116 | 17.888 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 780 | VAL | 0 | -0.108 | 0.127 | 15.906 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 781 | GLN | 0 | 0.058 | -0.086 | 15.375 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 781 | GLN | 0 | -0.127 | 0.074 | 14.734 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 782 | ASP | 0 | 0.062 | -0.068 | 16.364 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 782 | ASP | -1 | -0.880 | -0.843 | 20.491 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 783 | ALA | 0 | 0.138 | -0.092 | 18.142 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 783 | ALA | 0 | -0.107 | 0.112 | 18.735 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 784 | PHE | 0 | 0.088 | -0.100 | 14.234 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 784 | PHE | 0 | -0.070 | 0.090 | 9.608 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 785 | TYR | 0 | 0.040 | -0.101 | 13.971 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 785 | TYR | 0 | -0.047 | 0.092 | 12.055 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 786 | SER | 0 | 0.029 | -0.064 | 14.955 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 786 | SER | 0 | -0.073 | 0.030 | 19.476 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 787 | ASP | 0 | 0.108 | -0.083 | 17.440 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 787 | ASP | -1 | -0.857 | -0.744 | 16.739 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 788 | GLY | 0 | 0.008 | -0.110 | 13.505 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 789 | TYR | 0 | 0.121 | 0.032 | 14.480 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 789 | TYR | 0 | -0.122 | 0.049 | 16.637 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 790 | GLU | 0 | 0.090 | -0.129 | 16.619 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 790 | GLU | -1 | -0.982 | -0.845 | 19.827 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 791 | ALA | 0 | -0.008 | -0.079 | 17.423 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 791 | ALA | 0 | -0.066 | 0.104 | 16.431 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 792 | GLN | 0 | 0.063 | -0.180 | 15.839 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 792 | GLN | 0 | -0.101 | 0.115 | 14.034 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 793 | PHE | 0 | -0.033 | -0.140 | 17.193 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 793 | PHE | 0 | -0.122 | 0.109 | 17.045 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 794 | GLY | 0 | 0.007 | -0.110 | 20.016 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 795 | VAL | 0 | 0.067 | -0.018 | 22.715 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 795 | VAL | 0 | -0.064 | 0.114 | 24.734 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 796 | GLN | 0 | 0.149 | -0.112 | 21.742 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 796 | GLN | 0 | -0.138 | 0.109 | 21.149 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 797 | PRO | 0 | -0.055 | -0.093 | 19.500 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 798 | THR | 0 | -0.015 | 0.006 | 22.763 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 798 | THR | 0 | -0.036 | 0.057 | 25.335 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 799 | PHE | 0 | 0.135 | -0.062 | 21.388 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 799 | PHE | 0 | -0.099 | 0.100 | 16.843 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 800 | VAL | 0 | -0.034 | -0.140 | 22.259 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 800 | VAL | 0 | -0.079 | 0.110 | 24.551 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 801 | PHE | 0 | 0.152 | -0.082 | 22.418 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 801 | PHE | 0 | -0.145 | 0.057 | 19.323 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 802 | LEU | 0 | 0.166 | -0.104 | 23.141 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 802 | LEU | 0 | -0.097 | 0.136 | 23.928 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 803 | VAL | 0 | 0.068 | -0.126 | 24.283 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 803 | VAL | 0 | -0.121 | 0.098 | 24.764 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 804 | ALA | 0 | 0.157 | -0.084 | 26.298 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 804 | ALA | 0 | -0.060 | 0.120 | 27.031 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 805 | SER | 0 | -0.047 | -0.114 | 27.741 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 805 | SER | 0 | -0.021 | 0.089 | 31.542 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 806 | THR | 0 | -0.018 | -0.080 | 29.432 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 806 | THR | 0 | -0.057 | 0.057 | 27.503 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 807 | THR | 0 | -0.026 | -0.137 | 30.627 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 807 | THR | 0 | -0.011 | 0.096 | 31.856 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 808 | ILE | 0 | 0.153 | -0.073 | 34.034 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 808 | ILE | 0 | -0.141 | 0.088 | 37.234 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 809 | GLU | 0 | -0.023 | -0.137 | 36.840 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 809 | GLU | -1 | -0.943 | -0.829 | 37.094 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 810 | CYS | 0 | 0.061 | -0.139 | 39.127 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 810 | CYS | 0 | -0.117 | 0.119 | 42.073 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 811 | GLY | 0 | 0.033 | -0.105 | 41.749 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 812 | ARG | 0 | 0.048 | 0.003 | 38.787 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 812 | ARG | 1 | 0.889 | 1.074 | 38.316 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 813 | TYR | 0 | 0.074 | -0.108 | 34.131 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 813 | TYR | 0 | -0.034 | 0.136 | 33.105 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 814 | PRO | 0 | 0.028 | -0.071 | 33.796 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 815 | VAL | 0 | 0.087 | -0.039 | 30.787 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 815 | VAL | 0 | -0.050 | 0.131 | 29.177 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 816 | GLU | 0 | 0.095 | -0.089 | 29.734 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 816 | GLU | -1 | -1.036 | -0.889 | 30.101 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 817 | ILE | 0 | 0.047 | -0.091 | 27.799 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 817 | ILE | 0 | -0.079 | 0.095 | 27.714 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 818 | PHE | 0 | 0.052 | -0.108 | 26.911 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 818 | PHE | 0 | -0.115 | 0.073 | 26.365 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 819 | MET | 0 | 0.149 | -0.103 | 25.780 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 819 | MET | 0 | -0.067 | 0.153 | 26.256 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 820 | MET | 0 | 0.047 | -0.119 | 24.728 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 820 | MET | 0 | -0.113 | 0.129 | 22.253 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 821 | GLY | 0 | 0.006 | -0.101 | 26.081 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 822 | GLU | 0 | 0.145 | -0.026 | 28.027 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 822 | GLU | -1 | -1.014 | -0.826 | 29.710 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 823 | GLU | 0 | 0.117 | -0.119 | 28.201 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 823 | GLU | -1 | -1.023 | -0.840 | 30.751 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 824 | ALA | 0 | 0.092 | -0.134 | 26.825 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 824 | ALA | 0 | -0.088 | 0.128 | 26.007 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 825 | LYS | 0 | 0.094 | -0.116 | 23.580 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 825 | LYS | 1 | 0.824 | 1.074 | 22.474 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 826 | LEU | 0 | 0.106 | -0.111 | 22.979 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 826 | LEU | 0 | -0.110 | 0.118 | 25.501 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 827 | ALA | 0 | 0.098 | -0.111 | 23.975 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 827 | ALA | 0 | -0.067 | 0.122 | 25.413 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 828 | GLY | 0 | -0.032 | -0.125 | 21.199 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 829 | GLN | 0 | 0.221 | 0.033 | 19.684 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 829 | GLN | 0 | -0.093 | 0.114 | 20.717 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 830 | GLN | 0 | 0.032 | -0.117 | 20.233 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 830 | GLN | 0 | -0.061 | 0.113 | 23.677 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 831 | GLU | 0 | 0.042 | -0.113 | 20.108 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 831 | GLU | -1 | -0.972 | -0.856 | 18.653 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 832 | TYR | 0 | 0.132 | -0.056 | 16.043 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 832 | TYR | 0 | -0.136 | -0.010 | 14.974 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 833 | HIS | 0 | 0.098 | -0.062 | 15.705 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 833 | HIS | 1 | 0.759 | 0.974 | 18.175 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 834 | ARG | 0 | 0.170 | -0.081 | 17.858 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 834 | ARG | 1 | 0.726 | 1.044 | 20.009 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 835 | ASN | 0 | 0.034 | -0.127 | 15.356 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 835 | ASN | 0 | 0.005 | 0.128 | 14.437 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 836 | LEU | 0 | 0.080 | -0.092 | 13.412 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 836 | LEU | 0 | -0.084 | 0.106 | 11.419 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 837 | ARG | 0 | 0.125 | -0.083 | 14.424 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 837 | ARG | 1 | 0.782 | 1.046 | 18.836 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 838 | THR | 0 | 0.061 | 0.008 | 17.237 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 838 | THR | 0 | -0.110 | 0.004 | 16.413 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 839 | LEU | 0 | 0.179 | -0.066 | 12.496 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 839 | LEU | 0 | -0.141 | 0.067 | 9.773 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 840 | SER | 0 | 0.044 | -0.080 | 13.632 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 840 | SER | 0 | -0.045 | 0.056 | 15.279 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 841 | ASP | 0 | 0.050 | -0.113 | 15.040 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 841 | ASP | -1 | -0.999 | -0.864 | 18.326 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 842 | CYS | 0 | 0.096 | -0.106 | 15.012 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 842 | CYS | 0 | -0.122 | 0.080 | 14.158 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 843 | LEU | 0 | 0.031 | -0.114 | 13.173 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 843 | LEU | 0 | -0.134 | 0.095 | 9.996 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 844 | ASN | 0 | 0.121 | -0.055 | 13.874 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 844 | ASN | 0 | -0.142 | 0.056 | 16.733 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 845 | THR | 0 | -0.057 | -0.094 | 17.117 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 845 | THR | 0 | -0.069 | 0.037 | 19.685 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 846 | ASP | 0 | 0.098 | -0.096 | 15.904 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 846 | ASP | -1 | -0.995 | -0.861 | 15.409 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 847 | GLU | 0 | 0.108 | -0.068 | 16.972 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 847 | GLU | -1 | -1.056 | -0.873 | 19.822 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 848 | TRP | 0 | 0.063 | -0.132 | 16.120 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 848 | TRP | 0 | -0.136 | 0.111 | 10.841 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 849 | PRO | 0 | 0.069 | -0.084 | 17.463 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 850 | ALA | 0 | 0.203 | -0.024 | 19.264 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 850 | ALA | 0 | -0.061 | 0.118 | 19.965 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 851 | ILE | 0 | 0.002 | -0.130 | 20.845 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 851 | ILE | 0 | -0.075 | 0.111 | 24.739 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 852 | LYS | 0 | 0.098 | -0.113 | 24.285 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 852 | LYS | 1 | 0.849 | 1.106 | 21.968 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 853 | THR | 0 | 0.047 | -0.122 | 24.856 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 853 | THR | 0 | -0.038 | 0.101 | 27.638 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 854 | LEU | 0 | 0.004 | -0.135 | 28.355 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 854 | LEU | 0 | -0.045 | 0.127 | 28.881 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 855 | SER | 0 | 0.041 | -0.068 | 30.668 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 855 | SER | 0 | -0.027 | 0.068 | 32.274 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 856 | LEU | 0 | 0.015 | -0.135 | 33.419 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 856 | LEU | 0 | -0.021 | 0.132 | 37.788 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 857 | PRO | 0 | 0.017 | -0.074 | 35.482 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 858 | ARG | 0 | 0.161 | 0.063 | 36.443 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 858 | ARG | 1 | 0.864 | 1.033 | 35.862 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 859 | TRP | 0 | 0.015 | -0.110 | 38.735 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 859 | TRP | 0 | -0.026 | 0.096 | 36.103 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 860 | ALA | 0 | 0.069 | -0.115 | 40.398 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 860 | ALA | 0 | -0.054 | 0.139 | 39.743 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 861 | LYS | 0 | 0.114 | -0.071 | 41.609 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 861 | LYS | 1 | 0.897 | 1.059 | 45.250 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 862 | GLU | 0 | -0.076 | -0.150 | 43.474 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 862 | GLU | -1 | -1.008 | -0.856 | 42.689 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 863 | TYR | 0 | 0.077 | -0.123 | 44.726 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 863 | TYR | 0 | -0.101 | 0.101 | 38.750 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 864 | ALA | 0 | -0.057 | -0.123 | 45.133 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 864 | ALA | 0 | 0.088 | 0.052 | 47.920 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |