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: RQNZ8
Calculation Name: 5J1H-B-Xray540
Preferred Name: Plectin
Target Type: SINGLE PROTEIN
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 5J1H
Chain ID: B
ChEMBL ID: CHEMBL1293240
UniProt ID: Q15149
Base Structure: X-ray
Registration Date: 2025-07-11
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptAll |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Structure Preparation |
| Water | No |
| Procedure | Auto-FMO protocol ver. 2.20220422 |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 352 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1767394.000456 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1694252.536371 |
| FMO2-HF: Total energy | -73141.464085 |
| FMO2-MP2: Total energy | -73355.643483 |
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:750:ALA)
Summations of interaction energy for
fragment #1(B:750:ALA)
| 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. |
| -6.028 | -2.331 | 0.173 | -1.774 | -2.097 | 0.003 |
Interaction energy analysis for fragmet #1(B:750:ALA)
| 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 | 751 | TYR | 0 | -0.027 | 0.110 | 3.489 | -0.010 | 0.870 | 0.043 | -0.413 | -0.510 | -0.003 |
| 5 | B | 752 | ALA | 0 | 0.100 | -0.092 | 3.261 | -2.708 | -1.044 | 0.041 | -0.857 | -0.848 | 0.004 |
| 6 | B | 752 | ALA | 0 | -0.064 | 0.105 | 4.017 | -0.150 | 0.089 | 0.006 | -0.127 | -0.120 | 0.001 |
| 7 | B | 753 | GLN | 0 | 0.108 | -0.094 | 3.518 | -2.572 | -2.084 | 0.020 | -0.171 | -0.337 | 0.001 |
| 8 | B | 753 | GLN | 0 | -0.140 | 0.071 | 3.202 | 0.658 | 0.912 | 0.065 | -0.125 | -0.194 | 0.000 |
| 9 | B | 754 | PHE | 0 | 0.108 | -0.054 | 4.273 | -0.567 | -0.413 | -0.001 | -0.078 | -0.074 | 0.000 |
| 10 | B | 754 | PHE | 0 | -0.149 | 0.070 | 5.570 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | B | 755 | PHE | 0 | 0.106 | -0.096 | 6.286 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | B | 755 | PHE | 0 | -0.113 | 0.075 | 7.562 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | B | 756 | SER | 0 | 0.071 | -0.079 | 7.832 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | B | 756 | SER | 0 | -0.033 | 0.079 | 8.188 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | B | 757 | ASP | 0 | 0.044 | -0.096 | 8.604 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | B | 757 | ASP | -1 | -0.825 | -0.765 | 8.125 | 0.887 | 0.887 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | B | 758 | VAL | 0 | 0.106 | -0.073 | 10.348 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | B | 758 | VAL | 0 | -0.112 | 0.098 | 10.709 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | B | 759 | ARG | 0 | 0.095 | -0.100 | 12.059 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | B | 759 | ARG | 1 | 0.819 | 1.038 | 12.944 | -0.463 | -0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | B | 760 | GLU | 0 | 0.057 | -0.133 | 13.371 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | B | 760 | GLU | -1 | -0.958 | -0.811 | 13.113 | 0.600 | 0.600 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | B | 761 | ALA | 0 | 0.101 | -0.090 | 14.683 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | B | 761 | ALA | 0 | -0.066 | 0.106 | 15.282 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | B | 762 | GLU | 0 | 0.093 | -0.105 | 16.408 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | B | 762 | GLU | -1 | -0.912 | -0.793 | 16.992 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | B | 763 | GLY | 0 | -0.019 | -0.110 | 18.089 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | B | 764 | GLN | 0 | 0.049 | -0.028 | 19.129 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | B | 764 | GLN | 0 | -0.055 | 0.128 | 16.846 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | B | 765 | LEU | 0 | 0.090 | -0.087 | 20.621 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | B | 765 | LEU | 0 | -0.092 | 0.107 | 19.844 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | B | 766 | GLN | 0 | 0.154 | -0.073 | 22.482 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | B | 766 | GLN | 0 | -0.128 | 0.066 | 23.140 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | B | 767 | LYS | 0 | 0.061 | -0.132 | 23.745 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | B | 767 | LYS | 1 | 0.774 | 1.021 | 23.971 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | B | 768 | LEU | 0 | 0.104 | -0.102 | 24.963 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | B | 768 | LEU | 0 | -0.045 | 0.138 | 25.203 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | B | 769 | GLN | 0 | 0.135 | -0.090 | 26.631 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | B | 769 | GLN | 0 | -0.090 | 0.088 | 27.163 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | B | 770 | GLU | 0 | -0.016 | -0.143 | 28.386 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | B | 770 | GLU | -1 | -0.886 | -0.790 | 27.780 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | B | 771 | ALA | 0 | 0.062 | -0.094 | 29.496 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | B | 771 | ALA | 0 | -0.056 | 0.126 | 29.613 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | B | 772 | LEU | 0 | 0.051 | -0.101 | 30.956 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | B | 772 | LEU | 0 | -0.063 | 0.101 | 30.021 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | B | 773 | ARG | 0 | 0.129 | -0.063 | 32.879 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | B | 773 | ARG | 1 | 0.789 | 1.010 | 29.314 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | B | 774 | ARG | 0 | 0.102 | -0.034 | 34.115 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | B | 774 | ARG | 1 | 0.806 | 1.029 | 30.113 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | B | 775 | LYS | 0 | 0.016 | -0.133 | 35.450 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | B | 775 | LYS | 1 | 0.778 | 1.007 | 33.296 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | B | 776 | TYR | 0 | 0.047 | -0.085 | 37.002 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | B | 776 | TYR | 0 | -0.077 | 0.064 | 34.123 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | B | 777 | SER | 0 | 0.032 | -0.081 | 38.715 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | B | 777 | SER | 0 | -0.089 | 0.033 | 37.868 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | B | 778 | CYS | 0 | 0.076 | -0.107 | 40.274 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | B | 778 | CYS | 0 | -0.106 | 0.084 | 41.940 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | B | 779 | ASP | 0 | 0.044 | -0.074 | 43.802 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | B | 779 | ASP | -1 | -0.877 | -0.802 | 46.623 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | B | 780 | ARG | 0 | 0.097 | -0.076 | 47.279 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | B | 780 | ARG | 1 | 0.742 | 1.001 | 50.718 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | B | 781 | SER | 0 | 0.052 | -0.107 | 50.292 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | B | 781 | SER | 0 | -0.083 | 0.034 | 49.052 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | B | 782 | ALA | 0 | 0.063 | -0.094 | 47.692 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | B | 782 | ALA | 0 | -0.069 | 0.109 | 47.065 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | B | 783 | THR | 0 | 0.028 | -0.075 | 49.014 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | B | 783 | THR | 0 | -0.041 | 0.040 | 50.404 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | B | 784 | VAL | 0 | 0.100 | -0.059 | 49.322 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | B | 784 | VAL | 0 | -0.099 | 0.090 | 51.947 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | B | 785 | THR | 0 | 0.144 | -0.007 | 49.145 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | B | 785 | THR | 0 | -0.028 | 0.046 | 49.891 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | B | 786 | ARG | 0 | 0.153 | -0.030 | 46.335 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | B | 786 | ARG | 1 | 0.852 | 1.049 | 41.754 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | B | 787 | LEU | 0 | 0.087 | -0.089 | 44.705 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | B | 787 | LEU | 0 | -0.117 | 0.084 | 44.919 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | B | 788 | GLU | 0 | 0.106 | -0.114 | 44.487 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | B | 788 | GLU | -1 | -0.980 | -0.845 | 47.353 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | B | 789 | ASP | 0 | 0.062 | -0.100 | 43.886 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | B | 789 | ASP | -1 | -1.024 | -0.868 | 43.496 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | B | 790 | LEU | 0 | 0.041 | -0.108 | 40.529 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | B | 790 | LEU | 0 | -0.071 | 0.085 | 39.584 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | B | 791 | LEU | 0 | 0.048 | -0.100 | 39.632 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | B | 791 | LEU | 0 | -0.083 | 0.095 | 41.136 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | B | 792 | GLN | 0 | 0.061 | -0.101 | 40.201 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | B | 792 | GLN | 0 | -0.111 | 0.073 | 40.800 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | B | 793 | ASP | 0 | 0.145 | -0.090 | 37.320 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | B | 793 | ASP | -1 | -1.031 | -0.867 | 37.111 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | B | 794 | ALA | 0 | 0.092 | -0.089 | 35.418 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | B | 794 | ALA | 0 | -0.091 | 0.096 | 36.468 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | B | 795 | GLN | 0 | -0.001 | -0.124 | 34.343 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | B | 795 | GLN | 0 | -0.098 | 0.068 | 35.911 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | B | 796 | ASP | 0 | 0.105 | -0.071 | 32.467 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | B | 796 | ASP | -1 | -0.929 | -0.821 | 30.935 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | B | 797 | GLU | 0 | 0.072 | -0.123 | 29.615 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | B | 797 | GLU | -1 | -0.857 | -0.764 | 29.781 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | B | 798 | LYS | 0 | 0.057 | -0.095 | 29.242 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | B | 798 | LYS | 1 | 0.757 | 1.020 | 31.130 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | B | 799 | GLU | 0 | 0.119 | -0.106 | 29.573 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | B | 799 | GLU | -1 | -0.920 | -0.784 | 29.307 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | B | 800 | GLN | 0 | 0.096 | -0.109 | 26.066 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | B | 800 | GLN | 0 | -0.132 | 0.064 | 25.853 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | B | 801 | LEU | 0 | 0.056 | -0.096 | 24.858 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | B | 801 | LEU | 0 | -0.113 | 0.079 | 25.659 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | B | 802 | ASN | 0 | 0.069 | -0.074 | 25.294 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | B | 802 | ASN | 0 | -0.150 | 0.038 | 28.030 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | B | 803 | GLU | 0 | 0.093 | -0.137 | 23.891 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | B | 803 | GLU | -1 | -0.975 | -0.828 | 22.930 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | B | 804 | TYR | 0 | 0.064 | -0.107 | 20.896 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | B | 804 | TYR | 0 | -0.137 | 0.064 | 18.111 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | B | 805 | LYS | 0 | 0.094 | -0.114 | 20.449 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | B | 805 | LYS | 1 | 0.735 | 1.022 | 22.867 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | B | 806 | GLY | 0 | 0.010 | -0.096 | 20.913 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | B | 807 | HIS | 0 | 0.118 | 0.030 | 17.186 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | B | 807 | HIS | 0 | -0.063 | 0.114 | 14.091 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | B | 808 | LEU | 0 | 0.036 | -0.136 | 15.973 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | B | 808 | LEU | 0 | -0.060 | 0.141 | 16.733 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | B | 809 | SER | 0 | 0.011 | -0.108 | 16.586 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | B | 809 | SER | 0 | -0.063 | 0.060 | 18.975 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | B | 810 | GLY | 0 | -0.020 | -0.110 | 14.917 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | B | 811 | LEU | 0 | 0.017 | -0.042 | 11.867 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | B | 811 | LEU | 0 | -0.029 | 0.133 | 11.041 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | B | 812 | ALA | 0 | 0.163 | -0.093 | 12.364 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | B | 812 | ALA | 0 | -0.063 | 0.120 | 16.620 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | B | 813 | LYS | 0 | 0.071 | -0.099 | 14.431 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | B | 813 | LYS | 1 | 0.850 | 1.065 | 13.829 | 0.394 | 0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | B | 814 | ARG | 0 | 0.008 | -0.119 | 9.692 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | B | 814 | ARG | 1 | 0.747 | 0.970 | 5.995 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | B | 815 | ALA | 0 | 0.118 | -0.099 | 9.621 | -0.376 | -0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | B | 815 | ALA | 0 | -0.083 | 0.103 | 12.607 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | B | 816 | LYS | 0 | 0.036 | -0.108 | 11.526 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | B | 816 | LYS | 1 | 0.829 | 1.043 | 14.536 | 0.395 | 0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | B | 817 | ALA | 0 | 0.086 | -0.097 | 11.513 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | B | 817 | ALA | 0 | -0.065 | 0.116 | 10.995 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | B | 818 | VAL | 0 | -0.048 | -0.127 | 6.834 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | B | 818 | VAL | 0 | -0.056 | 0.090 | 4.764 | -0.178 | -0.160 | -0.001 | -0.003 | -0.014 | 0.000 |
| 136 | B | 819 | GLY | 0 | 0.104 | -0.060 | 7.969 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | B | 820 | SER | 0 | -0.054 | 0.010 | 6.972 | -0.561 | -0.561 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | B | 820 | SER | 0 | -0.028 | 0.051 | 7.836 | 0.273 | 0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | B | 821 | GLY | 0 | -0.007 | -0.094 | 8.752 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | B | 822 | SER | 0 | 0.068 | 0.035 | 11.088 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | B | 822 | SER | 0 | -0.028 | 0.074 | 13.615 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | B | 823 | GLY | 0 | -0.008 | -0.096 | 12.282 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | B | 889 | ASN | 0 | 0.039 | -0.014 | 11.832 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | B | 889 | ASN | 0 | -0.054 | 0.102 | 10.873 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | B | 890 | GLN | 0 | 0.158 | -0.073 | 12.799 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | B | 890 | GLN | 0 | -0.100 | 0.096 | 17.400 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | B | 891 | GLU | 0 | 0.118 | -0.096 | 14.943 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | B | 891 | GLU | -1 | -0.904 | -0.808 | 13.841 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | B | 892 | ALA | 0 | 0.039 | -0.103 | 11.025 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | B | 892 | ALA | 0 | -0.044 | 0.115 | 10.365 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | B | 893 | GLN | 0 | 0.060 | -0.085 | 12.055 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | B | 893 | GLN | 0 | -0.136 | 0.043 | 14.549 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | B | 894 | GLU | 0 | 0.089 | -0.103 | 15.008 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | B | 894 | GLU | -1 | -0.915 | -0.794 | 17.689 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | B | 895 | ALA | 0 | 0.122 | -0.097 | 14.618 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | B | 895 | ALA | 0 | -0.083 | 0.102 | 13.807 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | B | 896 | VAL | 0 | 0.053 | -0.109 | 15.085 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | B | 896 | VAL | 0 | -0.074 | 0.107 | 13.430 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | B | 897 | THR | 0 | 0.038 | -0.090 | 16.159 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | B | 897 | THR | 0 | -0.065 | 0.058 | 18.635 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | B | 898 | ARG | 0 | 0.124 | -0.075 | 19.099 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | B | 898 | ARG | 1 | 0.688 | 0.978 | 15.946 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | B | 899 | LEU | 0 | 0.035 | -0.147 | 18.338 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | B | 899 | LEU | 0 | -0.085 | 0.121 | 15.478 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | B | 900 | GLU | 0 | 0.101 | -0.075 | 19.666 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | B | 900 | GLU | -1 | -0.909 | -0.799 | 20.061 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | B | 901 | ALA | 0 | 0.115 | -0.090 | 21.811 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | B | 901 | ALA | 0 | -0.088 | 0.098 | 23.839 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | B | 902 | GLN | 0 | 0.063 | -0.101 | 23.081 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | B | 902 | GLN | 0 | -0.116 | 0.073 | 21.089 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | B | 903 | HIS | 0 | 0.079 | -0.105 | 23.153 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | B | 903 | HIS | 0 | -0.119 | 0.069 | 22.486 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | B | 904 | GLN | 0 | 0.113 | -0.085 | 24.439 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | B | 904 | GLN | 0 | -0.054 | 0.125 | 26.439 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | B | 905 | ALA | 0 | 0.143 | -0.099 | 27.269 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | B | 905 | ALA | 0 | -0.079 | 0.115 | 27.782 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | B | 906 | LEU | 0 | -0.018 | -0.144 | 27.515 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | B | 906 | LEU | 0 | -0.049 | 0.111 | 24.884 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | B | 907 | VAL | 0 | 0.079 | -0.074 | 28.673 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | B | 907 | VAL | 0 | -0.086 | 0.097 | 27.936 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | B | 908 | THR | 0 | 0.031 | -0.088 | 30.516 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | B | 908 | THR | 0 | -0.074 | 0.049 | 31.358 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | B | 909 | LEU | 0 | 0.115 | -0.079 | 32.188 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | B | 909 | LEU | 0 | -0.113 | 0.088 | 31.510 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | B | 910 | TRP | 0 | 0.109 | -0.101 | 32.640 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | B | 910 | TRP | 0 | -0.136 | 0.080 | 32.156 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | B | 911 | HIS | 0 | 0.088 | -0.068 | 34.109 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | B | 911 | HIS | 0 | -0.087 | 0.086 | 34.230 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | B | 912 | GLN | 0 | 0.125 | -0.083 | 36.679 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | B | 912 | GLN | 0 | -0.173 | 0.044 | 37.427 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | B | 913 | LEU | 0 | 0.091 | -0.083 | 37.338 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | B | 913 | LEU | 0 | -0.068 | 0.089 | 35.101 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | B | 914 | HIS | 0 | 0.098 | -0.073 | 38.194 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | B | 914 | HIS | 0 | -0.073 | 0.096 | 37.925 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | B | 915 | VAL | 0 | 0.068 | -0.111 | 39.748 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | B | 915 | VAL | 0 | -0.065 | 0.121 | 41.325 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | B | 916 | ASP | 0 | 0.133 | -0.112 | 41.956 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | B | 916 | ASP | -1 | -0.903 | -0.787 | 41.513 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | B | 917 | MET | 0 | 0.100 | -0.107 | 42.525 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | B | 917 | MET | 0 | -0.093 | 0.120 | 39.331 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | B | 918 | LYS | 0 | 0.076 | -0.100 | 44.052 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | B | 918 | LYS | 1 | 0.817 | 1.054 | 42.221 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | B | 919 | SER | 0 | -0.002 | -0.083 | 45.949 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | B | 919 | SER | 0 | -0.026 | 0.062 | 46.576 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | B | 920 | LEU | 0 | 0.046 | -0.116 | 47.420 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | B | 920 | LEU | 0 | -0.091 | 0.099 | 45.697 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | B | 921 | LEU | 0 | 0.128 | -0.093 | 48.073 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | B | 921 | LEU | 0 | -0.077 | 0.123 | 47.469 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | B | 922 | ALA | 0 | 0.105 | -0.103 | 49.681 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | B | 922 | ALA | 0 | -0.090 | 0.118 | 50.718 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | B | 923 | TRP | 0 | 0.114 | -0.084 | 51.802 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | B | 923 | TRP | 0 | -0.164 | 0.038 | 52.509 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | B | 924 | GLN | 0 | 0.021 | -0.124 | 52.804 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | B | 924 | GLN | 0 | -0.088 | 0.068 | 51.766 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | B | 925 | SER | 0 | 0.009 | -0.109 | 53.875 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | B | 925 | SER | 0 | -0.052 | 0.063 | 52.923 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | B | 926 | LEU | 0 | 0.161 | -0.073 | 55.579 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | B | 926 | LEU | 0 | -0.103 | 0.109 | 56.714 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | B | 927 | ARG | 0 | 0.059 | -0.126 | 57.436 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | B | 927 | ARG | 1 | 0.777 | 1.029 | 57.531 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | B | 928 | ARG | 0 | 0.137 | -0.077 | 58.386 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | B | 928 | ARG | 1 | 0.700 | 0.982 | 56.697 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | B | 929 | ASP | 0 | 0.059 | -0.112 | 59.836 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | B | 929 | ASP | -1 | -0.832 | -0.754 | 59.168 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | B | 930 | VAL | 0 | 0.068 | -0.123 | 61.671 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | B | 930 | VAL | 0 | -0.077 | 0.109 | 61.950 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | B | 931 | GLN | 0 | 0.149 | -0.092 | 62.992 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | B | 931 | GLN | 0 | -0.102 | 0.100 | 62.402 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | B | 932 | LEU | 0 | 0.096 | -0.092 | 64.153 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | B | 932 | LEU | 0 | -0.108 | 0.102 | 64.148 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | B | 933 | ILE | 0 | 0.075 | -0.097 | 65.927 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | B | 933 | ILE | 0 | -0.068 | 0.100 | 65.372 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | B | 934 | ARG | 0 | 0.082 | -0.126 | 67.480 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | B | 934 | ARG | 1 | 0.780 | 1.015 | 66.430 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | B | 935 | SER | 0 | -0.037 | -0.120 | 68.966 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | B | 935 | SER | 0 | -0.067 | 0.068 | 68.080 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | B | 936 | TRP | 0 | 0.019 | -0.114 | 70.626 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | B | 936 | TRP | 0 | -0.072 | 0.110 | 68.104 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | B | 937 | SER | 0 | 0.097 | -0.058 | 72.698 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | B | 937 | SER | 0 | -0.028 | 0.061 | 76.673 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | B | 938 | LEU | 0 | 0.147 | -0.082 | 76.420 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | B | 938 | LEU | 0 | -0.074 | 0.119 | 79.279 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | B | 939 | ALA | 0 | 0.097 | -0.098 | 78.986 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | B | 939 | ALA | 0 | -0.068 | 0.106 | 80.108 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | B | 940 | THR | 0 | 0.034 | -0.083 | 75.294 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | B | 940 | THR | 0 | 0.006 | 0.085 | 73.423 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | B | 941 | PHE | 0 | 0.134 | -0.073 | 74.404 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | B | 941 | PHE | 0 | -0.105 | 0.119 | 72.212 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | B | 942 | ARG | 0 | 0.021 | -0.107 | 75.430 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | B | 942 | ARG | 1 | 0.694 | 0.982 | 78.898 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | B | 943 | THR | 0 | 0.009 | -0.093 | 77.329 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | B | 943 | THR | 0 | -0.058 | 0.053 | 75.994 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | B | 944 | LEU | 0 | 0.090 | -0.089 | 73.041 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | B | 944 | LEU | 0 | -0.121 | 0.115 | 69.721 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | B | 945 | LYS | 0 | 0.113 | -0.070 | 73.631 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | B | 945 | LYS | 1 | 0.765 | 0.998 | 69.502 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | B | 946 | PRO | 0 | 0.012 | -0.122 | 71.806 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | B | 947 | GLU | 0 | 0.028 | -0.007 | 69.078 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | B | 947 | GLU | -1 | -0.865 | -0.800 | 68.366 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | B | 948 | GLU | 0 | 0.119 | -0.100 | 66.699 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | B | 948 | GLU | -1 | -0.878 | -0.784 | 66.576 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | B | 949 | GLN | 0 | 0.129 | -0.077 | 66.990 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | B | 949 | GLN | 0 | -0.084 | 0.105 | 70.843 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | B | 950 | ARG | 0 | 0.061 | -0.087 | 67.603 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | B | 950 | ARG | 1 | 0.764 | 0.988 | 67.074 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | B | 951 | GLN | 0 | 0.128 | -0.066 | 63.606 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | B | 951 | GLN | 0 | -0.079 | 0.100 | 60.457 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | B | 952 | ALA | 0 | 0.141 | -0.055 | 62.767 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | B | 952 | ALA | 0 | -0.081 | 0.087 | 65.693 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | B | 953 | LEU | 0 | 0.120 | -0.100 | 63.723 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | B | 953 | LEU | 0 | -0.090 | 0.109 | 65.787 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | B | 954 | HIS | 0 | 0.084 | -0.086 | 62.271 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | B | 954 | HIS | 0 | -0.130 | 0.068 | 58.007 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | B | 955 | SER | 0 | -0.015 | -0.082 | 58.927 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | B | 955 | SER | 0 | -0.048 | 0.053 | 59.250 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | B | 956 | LEU | 0 | 0.150 | -0.074 | 58.797 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | B | 956 | LEU | 0 | -0.098 | 0.088 | 61.702 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | B | 957 | GLU | 0 | 0.096 | -0.123 | 59.745 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | B | 957 | GLU | -1 | -0.893 | -0.750 | 59.932 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | B | 958 | LEU | 0 | 0.048 | -0.122 | 56.838 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | B | 958 | LEU | 0 | -0.115 | 0.104 | 54.147 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | B | 959 | HIS | 0 | 0.077 | -0.111 | 54.682 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | B | 959 | HIS | 0 | -0.146 | 0.069 | 53.626 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | B | 960 | TYR | 0 | 0.110 | -0.067 | 55.080 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | B | 960 | TYR | 0 | -0.094 | 0.063 | 58.659 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | B | 961 | GLN | 0 | 0.076 | -0.108 | 55.792 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | B | 961 | GLN | 0 | -0.130 | 0.061 | 55.592 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | B | 962 | ALA | 0 | 0.075 | -0.102 | 51.783 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | B | 962 | ALA | 0 | -0.099 | 0.093 | 51.171 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | B | 963 | PHE | 0 | 0.129 | -0.068 | 50.978 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | B | 963 | PHE | 0 | -0.084 | 0.099 | 51.866 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | B | 964 | LEU | 0 | 0.009 | -0.136 | 51.984 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | B | 964 | LEU | 0 | -0.046 | 0.133 | 55.067 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | B | 965 | ARG | 0 | 0.094 | -0.072 | 50.638 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | B | 965 | ARG | 1 | 0.681 | 0.953 | 48.086 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | B | 966 | ASP | 0 | 0.050 | -0.098 | 47.222 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | B | 966 | ASP | -1 | -0.861 | -0.770 | 46.744 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | B | 967 | SER | 0 | 0.103 | -0.089 | 47.036 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | B | 967 | SER | 0 | -0.082 | 0.036 | 50.859 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | B | 968 | GLN | 0 | -0.044 | -0.112 | 48.629 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | B | 968 | GLN | 0 | -0.103 | 0.072 | 47.913 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | B | 969 | ASP | 0 | 0.096 | -0.103 | 43.970 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | B | 969 | ASP | -1 | -0.941 | -0.851 | 43.022 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | B | 970 | ALA | 0 | 0.051 | -0.095 | 43.844 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | B | 970 | ALA | 0 | -0.059 | 0.128 | 45.841 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | B | 971 | GLY | 0 | -0.035 | -0.097 | 44.279 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | B | 972 | GLY | 0 | -0.010 | -0.026 | 45.398 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | B | 973 | PHE | 0 | 0.000 | -0.005 | 47.858 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | B | 973 | PHE | 0 | 0.004 | 0.125 | 48.903 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | B | 974 | GLY | 0 | 0.056 | -0.082 | 50.614 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | B | 975 | PRO | 0 | 0.017 | -0.019 | 52.802 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | B | 976 | GLU | 0 | 0.130 | 0.029 | 55.276 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | B | 976 | GLU | -1 | -0.896 | -0.773 | 57.968 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | B | 977 | ASP | 0 | 0.059 | -0.104 | 55.749 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | B | 977 | ASP | -1 | -0.894 | -0.814 | 54.857 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | B | 978 | ARG | 0 | 0.142 | -0.076 | 55.343 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | B | 978 | ARG | 1 | 0.763 | 1.033 | 50.416 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | B | 979 | LEU | 0 | 0.178 | -0.081 | 56.326 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | B | 979 | LEU | 0 | -0.104 | 0.098 | 59.632 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | B | 980 | MET | 0 | 0.015 | -0.121 | 59.678 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | B | 980 | MET | 0 | -0.114 | 0.114 | 58.501 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | B | 981 | ALA | 0 | 0.096 | -0.108 | 58.484 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | B | 981 | ALA | 0 | -0.064 | 0.113 | 57.790 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | B | 982 | GLU | 0 | 0.106 | -0.118 | 59.915 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | B | 982 | GLU | -1 | -0.930 | -0.798 | 61.248 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | B | 983 | ARG | 0 | 0.057 | -0.090 | 62.281 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | B | 983 | ARG | 1 | 0.693 | 0.952 | 62.093 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | B | 984 | GLU | 0 | 0.085 | -0.086 | 63.518 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | B | 984 | GLU | -1 | -0.878 | -0.783 | 62.572 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | B | 985 | TYR | 0 | 0.088 | -0.109 | 62.933 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | B | 985 | TYR | 0 | -0.094 | 0.087 | 62.017 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | B | 986 | GLY | 0 | 0.029 | -0.088 | 64.091 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | B | 987 | SER | 0 | 0.028 | -0.018 | 67.226 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | B | 987 | SER | 0 | -0.087 | 0.058 | 67.970 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | B | 988 | CYS | 0 | 0.058 | -0.103 | 66.988 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | B | 988 | CYS | 0 | -0.149 | 0.112 | 65.683 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | B | 989 | SER | 0 | 0.044 | -0.089 | 67.863 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | B | 989 | SER | 0 | -0.049 | 0.081 | 66.564 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | B | 990 | HIS | 0 | 0.095 | -0.078 | 69.104 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | B | 990 | HIS | 0 | -0.111 | 0.079 | 72.263 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | B | 991 | HIS | 0 | 0.057 | -0.097 | 71.750 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | B | 991 | HIS | 0 | -0.126 | 0.070 | 71.435 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | B | 992 | TYR | 0 | 0.116 | -0.085 | 71.191 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | B | 992 | TYR | 0 | -0.106 | 0.070 | 70.407 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | B | 993 | GLN | 0 | 0.078 | -0.107 | 72.510 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | B | 993 | GLN | 0 | -0.134 | 0.080 | 73.633 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | B | 994 | GLN | 0 | 0.045 | -0.118 | 74.900 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | B | 994 | GLN | 0 | -0.083 | 0.091 | 76.305 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | B | 995 | LEU | 0 | 0.014 | -0.111 | 75.585 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | B | 995 | LEU | 0 | -0.086 | 0.116 | 73.115 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | B | 996 | LEU | 0 | -0.075 | -0.121 | 76.097 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | B | 996 | LEU | 0 | 0.072 | 0.038 | 74.388 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |