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: 2LQ6R
Calculation Name: 3AXJ-B-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 3AXJ
Chain ID: B
UniProt ID: Q9VF77
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 | 466 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2993025.830108 |
|---|---|
| FMO2-HF: Nuclear repulsion | 2893791.391176 |
| FMO2-HF: Total energy | -99234.438932 |
| FMO2-MP2: Total energy | -99519.493703 |
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:23:GLN)
Summations of interaction energy for
fragment #1(B:23:GLN)
| 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. |
| -2.546 | -0.478 | -0.006 | -1.085 | -0.977 | 0.004 |
Interaction energy analysis for fragmet #1(B:23:GLN)
| 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 | 24 | LEU | 0 | -0.076 | 0.066 | 4.386 | 0.156 | 0.451 | -0.001 | -0.106 | -0.188 | 0.000 |
| 5 | B | 25 | ASP | 0 | 0.062 | -0.088 | 3.842 | -1.100 | 0.673 | -0.005 | -0.979 | -0.789 | 0.004 |
| 6 | B | 25 | ASP | -1 | -0.864 | -0.807 | 5.087 | -1.773 | -1.773 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | B | 26 | GLU | 0 | 0.036 | -0.132 | 5.971 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | B | 26 | GLU | -1 | -0.846 | -0.767 | 9.902 | -0.684 | -0.684 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | B | 27 | ASP | 0 | 0.087 | -0.098 | 8.873 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | B | 27 | ASP | -1 | -0.985 | -0.834 | 9.187 | -0.713 | -0.713 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | B | 28 | SER | 0 | 0.005 | -0.113 | 7.756 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | B | 28 | SER | 0 | -0.047 | 0.070 | 6.490 | -0.545 | -0.545 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | B | 29 | PRO | 0 | -0.017 | -0.086 | 8.835 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | B | 30 | ILE | 0 | 0.082 | 0.028 | 10.697 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | B | 30 | ILE | 0 | -0.041 | 0.085 | 9.129 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | B | 31 | VAL | 0 | 0.078 | -0.119 | 9.906 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | B | 31 | VAL | 0 | -0.042 | 0.142 | 7.900 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | B | 32 | GLN | 0 | 0.104 | -0.114 | 11.040 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | B | 32 | GLN | 0 | -0.086 | 0.107 | 12.528 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | B | 33 | GLN | 0 | 0.068 | -0.088 | 13.987 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | B | 33 | GLN | 0 | -0.110 | 0.073 | 14.923 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | B | 34 | PHE | 0 | 0.101 | -0.085 | 14.355 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | B | 34 | PHE | 0 | -0.130 | 0.088 | 13.429 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | B | 35 | ARG | 0 | 0.099 | -0.123 | 14.992 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | B | 35 | ARG | 1 | 0.727 | 0.983 | 11.308 | 0.550 | 0.550 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | B | 36 | ILE | 0 | 0.063 | -0.101 | 16.473 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | B | 36 | ILE | 0 | -0.071 | 0.117 | 18.170 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | B | 37 | TYR | 0 | 0.078 | -0.103 | 18.830 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | B | 37 | TYR | 0 | -0.073 | 0.085 | 17.638 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | B | 38 | SER | 0 | 0.062 | -0.057 | 18.663 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | B | 38 | SER | 0 | -0.064 | 0.060 | 17.896 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | B | 39 | ASN | 0 | 0.091 | -0.071 | 19.883 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | B | 39 | ASN | 0 | -0.071 | 0.079 | 21.619 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | B | 40 | GLU | 0 | 0.073 | -0.135 | 22.400 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | B | 40 | GLU | -1 | -0.993 | -0.836 | 23.892 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | B | 41 | LEU | 0 | -0.019 | -0.145 | 23.308 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | B | 41 | LEU | 0 | -0.080 | 0.096 | 21.218 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | B | 42 | ILE | 0 | 0.127 | -0.096 | 23.721 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | B | 42 | ILE | 0 | -0.073 | 0.129 | 21.102 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | B | 43 | MET | 0 | 0.073 | -0.108 | 25.125 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | B | 43 | MET | 0 | -0.085 | 0.115 | 26.528 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | B | 44 | LYS | 0 | 0.049 | -0.099 | 27.813 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | B | 44 | LYS | 1 | 0.866 | 1.076 | 27.949 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | B | 45 | HIS | 0 | 0.080 | -0.110 | 27.876 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | B | 45 | HIS | 0 | -0.065 | 0.102 | 27.282 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | B | 46 | ASP | 0 | 0.151 | -0.109 | 28.882 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | B | 46 | ASP | -1 | -1.036 | -0.840 | 28.518 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | B | 47 | ARG | 0 | 0.033 | -0.114 | 30.656 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | B | 47 | ARG | 1 | 0.833 | 1.064 | 32.476 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | B | 48 | HIS | 0 | 0.130 | -0.095 | 32.739 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | B | 48 | HIS | 0 | -0.156 | 0.073 | 32.218 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | B | 49 | GLU | 0 | 0.097 | -0.098 | 32.868 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | B | 49 | GLU | -1 | -0.983 | -0.851 | 31.433 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | B | 50 | ARG | 0 | 0.016 | -0.136 | 34.244 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | B | 50 | ARG | 1 | 0.757 | 0.979 | 32.483 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | B | 51 | ILE | 0 | 0.080 | -0.106 | 36.761 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | B | 51 | ILE | 0 | -0.059 | 0.112 | 37.306 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | B | 52 | VAL | 0 | 0.118 | -0.089 | 37.444 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | B | 52 | VAL | 0 | -0.083 | 0.117 | 36.171 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | B | 53 | LYS | 0 | 0.046 | -0.134 | 38.444 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | B | 53 | LYS | 1 | 0.889 | 1.089 | 38.498 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | B | 54 | LEU | 0 | 0.036 | -0.111 | 40.140 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | B | 54 | LEU | 0 | -0.074 | 0.117 | 41.075 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | B | 55 | SER | 0 | 0.089 | -0.086 | 42.141 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | B | 55 | SER | 0 | -0.050 | 0.098 | 42.074 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | B | 56 | ARG | 0 | 0.031 | -0.100 | 42.677 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | B | 56 | ARG | 1 | 0.886 | 1.070 | 36.932 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | B | 57 | ASP | 0 | 0.145 | -0.116 | 44.075 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | B | 57 | ASP | -1 | -1.045 | -0.842 | 44.848 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | B | 58 | ILE | 0 | 0.069 | -0.111 | 46.436 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | B | 58 | ILE | 0 | -0.087 | 0.117 | 46.154 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | B | 59 | THR | 0 | 0.068 | -0.048 | 47.273 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | B | 59 | THR | 0 | -0.067 | 0.045 | 46.451 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | B | 60 | ILE | 0 | 0.033 | -0.083 | 48.187 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | B | 60 | ILE | 0 | -0.113 | 0.062 | 46.315 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | B | 61 | GLU | 0 | 0.071 | -0.122 | 49.879 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | B | 61 | GLU | -1 | -0.887 | -0.788 | 51.628 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | B | 62 | SER | 0 | 0.012 | -0.110 | 51.892 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | B | 62 | SER | 0 | -0.009 | 0.084 | 51.827 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | B | 63 | LYS | 0 | 0.152 | -0.050 | 52.739 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | B | 63 | LYS | 1 | 0.843 | 1.049 | 48.982 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | B | 64 | ARG | 0 | 0.065 | -0.112 | 54.310 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | B | 64 | ARG | 1 | 0.816 | 1.062 | 51.175 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | B | 65 | ILE | 0 | 0.098 | -0.081 | 56.258 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | B | 65 | ILE | 0 | -0.098 | 0.099 | 55.786 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | B | 66 | ILE | 0 | 0.071 | -0.085 | 57.475 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | B | 66 | ILE | 0 | -0.065 | 0.108 | 55.755 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | B | 67 | PHE | 0 | 0.115 | -0.086 | 58.483 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | B | 67 | PHE | 0 | -0.140 | 0.061 | 58.583 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | B | 68 | LEU | 0 | 0.138 | -0.122 | 60.270 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | B | 68 | LEU | 0 | -0.153 | 0.116 | 61.340 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | B | 69 | LEU | 0 | 0.052 | -0.085 | 62.072 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | B | 69 | LEU | 0 | -0.078 | 0.106 | 61.048 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | B | 70 | HIS | 0 | 0.106 | -0.086 | 63.188 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | B | 70 | HIS | 0 | -0.174 | 0.048 | 61.167 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | B | 71 | SER | 0 | -0.007 | -0.087 | 64.885 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | B | 71 | SER | 0 | -0.113 | 0.022 | 65.918 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | B | 72 | ILE | 0 | 0.029 | -0.125 | 67.212 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | B | 72 | ILE | 0 | -0.071 | 0.119 | 67.083 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | B | 73 | ASP | 0 | 0.125 | -0.078 | 69.732 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | B | 73 | ASP | -1 | -0.937 | -0.841 | 72.416 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | B | 74 | SER | 0 | 0.042 | -0.084 | 73.216 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | B | 74 | SER | 0 | 0.005 | 0.088 | 77.271 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | B | 75 | ARG | 0 | -0.002 | -0.111 | 75.872 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | B | 75 | ARG | 1 | 0.884 | 1.062 | 74.114 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | B | 76 | LYS | 0 | 0.181 | -0.025 | 75.467 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | B | 76 | LYS | 1 | 0.861 | 1.068 | 78.850 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | B | 77 | GLN | 0 | 0.023 | -0.103 | 75.636 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | B | 77 | GLN | 0 | -0.080 | 0.064 | 75.855 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | B | 78 | ASN | 0 | 0.039 | -0.051 | 72.142 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | B | 78 | ASN | 0 | -0.093 | 0.039 | 70.883 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | B | 79 | LYS | 0 | 0.140 | -0.069 | 70.952 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | B | 79 | LYS | 1 | 0.887 | 1.076 | 72.903 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | B | 80 | GLU | 0 | 0.185 | -0.082 | 70.334 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | B | 80 | GLU | -1 | -0.992 | -0.841 | 71.338 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | B | 81 | LYS | 0 | 0.083 | -0.114 | 69.906 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | B | 81 | LYS | 1 | 0.856 | 1.055 | 70.099 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | B | 82 | VAL | 0 | 0.037 | -0.078 | 66.936 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | B | 82 | VAL | 0 | -0.071 | 0.094 | 65.640 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | B | 83 | LEU | 0 | 0.053 | -0.117 | 65.590 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | B | 83 | LEU | 0 | -0.007 | 0.131 | 66.427 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | B | 84 | GLU | 0 | 0.047 | -0.141 | 65.372 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | B | 84 | GLU | -1 | -0.976 | -0.830 | 67.475 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | B | 85 | GLU | 0 | 0.142 | -0.136 | 63.919 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | B | 85 | GLU | -1 | -0.969 | -0.797 | 62.238 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | B | 86 | ALA | 0 | 0.032 | -0.149 | 61.266 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | B | 86 | ALA | 0 | -0.056 | 0.132 | 61.898 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | B | 87 | ARG | 0 | 0.121 | -0.099 | 60.468 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | B | 87 | ARG | 1 | 0.865 | 1.100 | 62.252 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | B | 88 | GLN | 0 | 0.035 | -0.117 | 60.690 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | B | 88 | GLN | 0 | -0.084 | 0.097 | 60.291 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | B | 89 | ARG | 0 | 0.047 | -0.124 | 57.699 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | B | 89 | ARG | 1 | 0.736 | 0.999 | 56.416 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | B | 90 | LEU | 0 | 0.046 | -0.128 | 56.106 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | B | 90 | LEU | 0 | -0.046 | 0.123 | 56.161 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | B | 91 | ASN | 0 | 0.126 | -0.107 | 55.869 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | B | 91 | ASN | 0 | -0.102 | 0.098 | 58.777 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | B | 92 | LYS | 0 | 0.126 | -0.073 | 55.381 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | B | 92 | LYS | 1 | 0.847 | 1.072 | 53.048 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | B | 93 | LEU | 0 | 0.016 | -0.107 | 51.803 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | B | 93 | LEU | 0 | -0.084 | 0.094 | 50.576 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | B | 94 | ILE | 0 | 0.071 | -0.101 | 51.186 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | B | 94 | ILE | 0 | -0.057 | 0.131 | 53.800 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | B | 95 | ALA | 0 | 0.127 | -0.076 | 51.805 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | B | 95 | ALA | 0 | -0.055 | 0.105 | 54.488 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | B | 96 | VAL | 0 | 0.018 | -0.105 | 50.178 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | B | 96 | VAL | 0 | -0.108 | 0.065 | 48.624 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | B | 97 | ASN | 0 | 0.088 | -0.067 | 47.215 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | B | 97 | ASN | 0 | -0.032 | 0.074 | 47.361 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | B | 98 | PHE | 0 | 0.083 | -0.103 | 46.446 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | B | 98 | PHE | 0 | -0.070 | 0.112 | 48.050 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | B | 99 | ARG | 0 | 0.187 | -0.085 | 47.191 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | B | 99 | ARG | 1 | 0.813 | 1.069 | 47.447 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | B | 100 | ALA | 0 | 0.079 | -0.122 | 44.570 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | B | 100 | ALA | 0 | -0.101 | 0.117 | 43.537 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | B | 101 | VAL | 0 | 0.017 | -0.122 | 42.470 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | B | 101 | VAL | 0 | -0.053 | 0.101 | 42.170 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | B | 102 | ALA | 0 | 0.125 | -0.112 | 42.601 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | B | 102 | ALA | 0 | -0.098 | 0.125 | 46.510 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | B | 103 | LEU | 0 | 0.042 | -0.112 | 43.534 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | B | 103 | LEU | 0 | -0.118 | 0.077 | 42.976 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | B | 104 | GLU | 0 | 0.084 | -0.124 | 39.374 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | B | 104 | GLU | -1 | -0.889 | -0.745 | 36.523 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | B | 105 | LEU | 0 | -0.037 | -0.147 | 38.585 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | B | 105 | LEU | 0 | -0.067 | 0.103 | 38.704 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | B | 106 | ARG | 0 | 0.107 | -0.097 | 40.589 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | B | 106 | ARG | 1 | 0.698 | 0.988 | 41.509 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | B | 107 | ASP | 0 | 0.049 | -0.077 | 39.384 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | B | 107 | ASP | -1 | -1.021 | -0.875 | 38.487 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | B | 108 | GLN | 0 | 0.036 | -0.117 | 37.711 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | B | 108 | GLN | 0 | -0.081 | 0.080 | 34.994 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | B | 109 | ASP | 0 | 0.152 | -0.071 | 37.803 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | B | 109 | ASP | -1 | -0.946 | -0.825 | 37.676 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | B | 110 | VAL | 0 | 0.059 | -0.155 | 38.898 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | B | 110 | VAL | 0 | -0.039 | 0.141 | 42.786 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | B | 111 | TYR | 0 | 0.077 | -0.103 | 40.934 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | B | 111 | TYR | 0 | -0.087 | 0.107 | 40.610 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | B | 112 | GLN | 0 | 0.092 | -0.101 | 36.254 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | B | 112 | GLN | 0 | -0.098 | 0.100 | 32.634 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | B | 113 | PHE | 0 | 0.007 | -0.112 | 36.299 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | B | 113 | PHE | 0 | -0.075 | 0.102 | 33.173 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | B | 114 | ARG | 0 | 0.160 | -0.069 | 37.838 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | B | 114 | ARG | 1 | 0.906 | 1.090 | 40.031 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | B | 115 | SER | 0 | 0.027 | -0.074 | 38.667 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | B | 115 | SER | 0 | -0.049 | 0.052 | 36.742 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | B | 116 | SER | 0 | 0.010 | -0.078 | 38.176 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | B | 116 | SER | 0 | 0.018 | 0.078 | 36.876 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | B | 117 | TYR | 0 | 0.044 | -0.089 | 39.073 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | B | 117 | TYR | 0 | -0.103 | 0.063 | 41.180 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | B | 118 | SER | 0 | 0.016 | -0.090 | 42.697 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | B | 118 | SER | 0 | -0.094 | 0.009 | 43.456 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | B | 119 | PRO | 0 | -0.049 | -0.124 | 42.797 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | B | 120 | GLY | 0 | 0.062 | 0.028 | 45.354 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | B | 121 | LEU | 0 | 0.139 | 0.003 | 46.898 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | B | 121 | LEU | 0 | -0.117 | 0.108 | 47.543 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | B | 122 | GLN | 0 | 0.065 | -0.122 | 48.629 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | B | 122 | GLN | 0 | -0.102 | 0.086 | 47.726 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | B | 123 | GLU | 0 | 0.137 | -0.089 | 49.946 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | B | 123 | GLU | -1 | -1.019 | -0.847 | 50.236 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | B | 124 | PHE | 0 | 0.114 | -0.085 | 51.231 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | B | 124 | PHE | 0 | -0.092 | 0.064 | 51.622 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | B | 125 | ILE | 0 | 0.068 | -0.091 | 52.947 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | B | 125 | ILE | 0 | -0.104 | 0.105 | 52.348 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | B | 126 | GLN | 0 | 0.131 | -0.094 | 54.574 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | B | 126 | GLN | 0 | -0.086 | 0.115 | 54.660 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | B | 127 | ALA | 0 | 0.099 | -0.107 | 55.930 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | B | 127 | ALA | 0 | -0.074 | 0.094 | 56.328 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | B | 128 | TYR | 0 | 0.090 | -0.102 | 57.196 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | B | 128 | TYR | 0 | -0.130 | 0.093 | 57.215 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | B | 129 | THR | 0 | -0.006 | -0.093 | 58.891 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | B | 129 | THR | 0 | -0.047 | 0.048 | 58.680 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | B | 130 | TYR | 0 | 0.098 | -0.087 | 60.421 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | B | 130 | TYR | 0 | -0.069 | 0.091 | 60.899 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | B | 131 | MET | 0 | 0.107 | -0.079 | 61.874 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | B | 131 | MET | 0 | -0.135 | 0.079 | 61.348 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | B | 132 | GLU | 0 | 0.051 | -0.148 | 63.387 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | B | 132 | GLU | -1 | -0.864 | -0.747 | 62.920 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | B | 133 | TYR | 0 | 0.084 | -0.051 | 64.789 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | B | 133 | TYR | 0 | -0.125 | 0.018 | 65.307 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | B | 134 | LEU | 0 | 0.035 | -0.090 | 66.435 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | B | 134 | LEU | 0 | -0.093 | 0.072 | 65.322 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | B | 135 | CYS | 0 | 0.145 | -0.062 | 67.951 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | B | 135 | CYS | 0 | -0.215 | 0.022 | 67.502 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | B | 136 | HIS | 0 | 0.119 | -0.055 | 69.492 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | B | 136 | HIS | 0 | -0.146 | 0.054 | 69.864 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | B | 137 | GLU | 0 | 0.140 | -0.058 | 70.864 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | B | 137 | GLU | -1 | -0.888 | -0.788 | 70.977 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | B | 138 | ASP | 0 | -0.033 | -0.090 | 72.656 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | B | 138 | ASP | -1 | -1.039 | -0.910 | 73.450 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | B | 139 | ALA | 0 | 0.154 | -0.091 | 74.891 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | B | 139 | ALA | 0 | -0.088 | 0.100 | 74.540 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | B | 140 | GLU | 0 | 0.054 | -0.148 | 76.182 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | B | 140 | GLU | -1 | -1.044 | -0.847 | 79.830 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | B | 141 | GLY | 0 | -0.015 | -0.109 | 78.754 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | B | 142 | GLU | 0 | 0.065 | -0.029 | 78.053 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | B | 142 | GLU | -1 | -0.947 | -0.818 | 76.992 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | B | 143 | ASN | 0 | 0.095 | -0.082 | 74.040 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | B | 143 | ASN | 0 | -0.114 | 0.083 | 73.226 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | B | 144 | GLU | 0 | 0.110 | -0.155 | 73.140 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | B | 144 | GLU | -1 | -0.967 | -0.798 | 76.268 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | B | 145 | THR | 0 | -0.070 | -0.122 | 74.434 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | B | 145 | THR | 0 | -0.096 | 0.040 | 74.975 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | B | 146 | LYS | 0 | 0.050 | -0.076 | 70.407 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | B | 146 | LYS | 1 | 0.837 | 1.065 | 68.516 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | B | 147 | SER | 0 | 0.122 | -0.084 | 67.554 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | B | 147 | SER | 0 | -0.096 | 0.047 | 65.550 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | B | 148 | VAL | 0 | 0.022 | -0.076 | 64.121 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | B | 148 | VAL | 0 | -0.079 | 0.081 | 62.153 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | B | 149 | SER | 0 | 0.044 | -0.102 | 61.403 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | B | 149 | SER | 0 | -0.104 | 0.029 | 60.553 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | B | 150 | ASP | 0 | 0.070 | -0.084 | 59.770 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | B | 150 | ASP | -1 | -0.904 | -0.815 | 60.014 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | B | 151 | TRP | 0 | 0.108 | -0.093 | 55.398 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | B | 151 | TRP | 0 | -0.041 | 0.092 | 54.471 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | B | 152 | GLN | 0 | 0.066 | -0.113 | 55.894 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | B | 152 | GLN | 0 | -0.076 | 0.110 | 57.530 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | B | 153 | ALA | 0 | 0.112 | -0.087 | 57.874 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | B | 153 | ALA | 0 | -0.071 | 0.121 | 60.858 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | B | 154 | ILE | 0 | 0.075 | -0.105 | 56.356 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | B | 154 | ILE | 0 | -0.084 | 0.093 | 54.499 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | B | 155 | GLN | 0 | 0.143 | -0.104 | 53.838 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | B | 155 | GLN | 0 | -0.134 | 0.067 | 51.080 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | B | 156 | ALA | 0 | 0.043 | -0.123 | 54.817 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | B | 156 | ALA | 0 | -0.062 | 0.124 | 59.083 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | B | 157 | VAL | 0 | -0.007 | -0.113 | 57.191 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | B | 157 | VAL | 0 | -0.065 | 0.102 | 55.866 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | B | 158 | MET | 0 | 0.018 | -0.089 | 52.614 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | B | 158 | MET | 0 | -0.133 | 0.081 | 51.629 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | B | 159 | GLN | 0 | 0.126 | -0.121 | 52.210 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | B | 159 | GLN | 0 | -0.147 | 0.078 | 53.625 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | B | 160 | TYR | 0 | 0.049 | -0.106 | 51.015 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | B | 160 | TYR | 0 | -0.099 | 0.061 | 49.678 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | B | 161 | VAL | 0 | 0.065 | -0.112 | 51.992 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | B | 161 | VAL | 0 | -0.057 | 0.094 | 52.988 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | B | 162 | GLU | 0 | 0.039 | -0.126 | 49.005 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | B | 162 | GLU | -1 | -0.828 | -0.757 | 46.728 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | B | 163 | GLU | 0 | 0.080 | -0.113 | 49.546 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | B | 163 | GLU | -1 | -1.008 | -0.829 | 50.177 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | B | 164 | SER | 0 | -0.133 | -0.146 | 50.217 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | B | 164 | SER | 0 | 0.083 | 0.028 | 53.519 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | B | 185 | SER | 0 | 0.060 | 0.029 | 52.918 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | B | 185 | SER | 0 | -0.029 | 0.067 | 54.908 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | B | 186 | PRO | 0 | -0.055 | -0.122 | 51.426 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | B | 187 | LYS | 0 | 0.081 | -0.003 | 49.266 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | B | 187 | LYS | 1 | 0.885 | 1.090 | 46.056 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | B | 188 | LYS | 0 | 0.115 | -0.087 | 50.461 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | B | 188 | LYS | 1 | 0.898 | 1.085 | 52.531 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | B | 189 | PHE | 0 | 0.034 | -0.075 | 47.872 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | B | 189 | PHE | 0 | -0.090 | 0.084 | 47.012 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | B | 190 | GLN | 0 | 0.090 | -0.119 | 48.471 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | B | 190 | GLN | 0 | -0.019 | 0.143 | 49.277 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | B | 191 | PHE | 0 | 0.128 | -0.069 | 47.507 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | B | 191 | PHE | 0 | -0.087 | 0.085 | 45.237 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | B | 192 | PHE | 0 | 0.063 | -0.073 | 47.259 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | B | 192 | PHE | 0 | -0.087 | 0.078 | 46.670 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | B | 193 | VAL | 0 | 0.101 | -0.107 | 48.032 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | B | 193 | VAL | 0 | -0.112 | 0.122 | 51.176 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | B | 194 | ASP | 0 | 0.104 | -0.088 | 48.317 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | B | 194 | ASP | -1 | -0.946 | -0.852 | 47.553 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | B | 195 | PRO | 0 | 0.025 | -0.107 | 49.684 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | B | 196 | THR | 0 | 0.064 | 0.032 | 50.000 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | B | 196 | THR | 0 | -0.063 | 0.071 | 48.902 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | B | 197 | GLU | 0 | 0.080 | -0.117 | 49.020 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | B | 197 | GLU | -1 | -0.897 | -0.753 | 46.124 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | B | 198 | TYR | 0 | 0.086 | -0.081 | 49.918 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | B | 198 | TYR | 0 | -0.100 | 0.065 | 53.899 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | B | 199 | ILE | 0 | 0.056 | -0.073 | 53.506 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | B | 199 | ILE | 0 | -0.077 | 0.086 | 54.102 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | B | 200 | LEU | 0 | -0.003 | -0.131 | 51.286 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | B | 200 | LEU | 0 | -0.060 | 0.105 | 48.859 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | B | 201 | GLY | 0 | 0.101 | -0.054 | 52.637 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | B | 202 | LEU | 0 | 0.179 | 0.002 | 53.615 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | B | 202 | LEU | 0 | -0.129 | 0.123 | 57.507 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | B | 203 | SER | 0 | -0.055 | -0.088 | 56.142 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | B | 203 | SER | 0 | -0.046 | 0.033 | 54.868 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | B | 204 | ASP | 0 | 0.054 | -0.112 | 55.304 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | B | 204 | ASP | -1 | -0.853 | -0.783 | 52.959 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | B | 205 | LEU | 0 | 0.094 | -0.126 | 56.532 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | B | 205 | LEU | 0 | -0.078 | 0.158 | 59.652 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | B | 206 | THR | 0 | -0.003 | -0.104 | 59.692 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | B | 206 | THR | 0 | -0.044 | 0.050 | 59.663 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | B | 207 | GLY | 0 | -0.012 | -0.112 | 59.228 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | B | 208 | GLU | 0 | 0.021 | -0.033 | 60.274 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | B | 208 | GLU | -1 | -0.849 | -0.778 | 58.248 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | B | 209 | LEU | 0 | 0.135 | -0.089 | 61.653 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | B | 209 | LEU | 0 | -0.071 | 0.116 | 63.867 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | B | 210 | MET | 0 | 0.136 | -0.046 | 63.903 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | B | 210 | MET | 0 | -0.167 | 0.056 | 61.317 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | B | 211 | ARG | 0 | 0.014 | -0.115 | 63.143 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | B | 211 | ARG | 1 | 0.848 | 1.043 | 57.874 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | B | 212 | ARG | 0 | 0.112 | -0.105 | 64.448 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | B | 212 | ARG | 1 | 0.745 | 1.021 | 66.318 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | B | 213 | CYS | 0 | 0.103 | -0.089 | 67.125 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | B | 213 | CYS | 0 | -0.137 | 0.107 | 68.514 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | B | 214 | ILE | 0 | 0.072 | -0.060 | 67.705 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | B | 214 | ILE | 0 | -0.101 | 0.056 | 65.537 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | B | 215 | ASN | 0 | 0.102 | -0.115 | 67.926 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | B | 215 | ASN | 0 | -0.079 | 0.083 | 65.162 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | B | 216 | SER | 0 | 0.030 | -0.094 | 69.250 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | B | 216 | SER | 0 | -0.034 | 0.097 | 70.904 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | B | 217 | LEU | 0 | 0.133 | -0.071 | 72.229 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | B | 217 | LEU | 0 | -0.152 | 0.092 | 72.376 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | B | 218 | GLY | 0 | -0.064 | -0.131 | 72.287 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | B | 219 | SER | 0 | -0.035 | -0.039 | 73.287 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | B | 219 | SER | 0 | -0.015 | 0.112 | 72.797 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | B | 220 | GLY | 0 | -0.065 | -0.136 | 74.857 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | B | 221 | ASP | 0 | 0.123 | 0.026 | 75.969 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | B | 221 | ASP | -1 | -0.942 | -0.790 | 74.956 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | B | 222 | THR | 0 | 0.036 | -0.099 | 75.753 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | B | 222 | THR | 0 | -0.053 | 0.033 | 77.757 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | B | 223 | ASP | 0 | 0.105 | -0.118 | 77.490 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | B | 223 | ASP | -1 | -0.979 | -0.812 | 78.833 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | B | 224 | THR | 0 | 0.052 | -0.077 | 73.858 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | B | 224 | THR | 0 | -0.038 | 0.071 | 71.841 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | B | 225 | CYS | 0 | 0.151 | -0.096 | 72.597 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | B | 225 | CYS | 0 | -0.136 | 0.069 | 72.853 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | B | 226 | LEU | 0 | 0.019 | -0.112 | 73.071 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | B | 226 | LEU | 0 | -0.107 | 0.083 | 76.783 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | B | 227 | ASP | 0 | 0.095 | -0.129 | 73.781 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | B | 227 | ASP | -1 | -0.933 | -0.787 | 73.167 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | B | 228 | THR | 0 | 0.029 | -0.090 | 69.616 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | B | 228 | THR | 0 | -0.087 | 0.071 | 68.615 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | B | 229 | CYS | 0 | 0.074 | -0.108 | 69.248 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | B | 229 | CYS | 0 | -0.131 | 0.078 | 72.252 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | B | 230 | LYS | 0 | 0.097 | -0.099 | 70.728 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | B | 230 | LYS | 1 | 0.925 | 1.106 | 73.603 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | B | 231 | ALA | 0 | 0.070 | -0.086 | 68.829 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | B | 231 | ALA | 0 | -0.003 | 0.118 | 67.960 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | B | 232 | LEU | 0 | 0.082 | -0.106 | 66.223 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | B | 232 | LEU | 0 | -0.151 | 0.086 | 64.367 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | B | 233 | GLN | 0 | 0.058 | -0.125 | 66.751 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | B | 233 | GLN | 0 | -0.126 | 0.066 | 70.925 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | B | 234 | HIS | 0 | 0.088 | -0.118 | 68.766 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | B | 234 | HIS | 0 | -0.131 | 0.098 | 69.061 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | B | 235 | PHE | 0 | 0.046 | -0.102 | 64.430 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | B | 235 | PHE | 0 | -0.070 | 0.103 | 62.956 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | B | 236 | TYR | 0 | 0.106 | -0.071 | 63.866 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | B | 236 | TYR | 0 | -0.050 | 0.072 | 62.745 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | B | 237 | SER | 0 | 0.022 | -0.123 | 64.654 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | B | 237 | SER | 0 | -0.046 | 0.101 | 68.577 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | B | 238 | GLY | 0 | 0.018 | -0.075 | 64.768 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | B | 239 | TYR | 0 | 0.115 | 0.026 | 61.015 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | B | 239 | TYR | 0 | -0.166 | 0.029 | 57.086 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | B | 240 | ILE | 0 | 0.009 | -0.093 | 60.951 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | B | 240 | ILE | 0 | -0.092 | 0.071 | 62.598 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | B | 241 | SER | 0 | 0.020 | -0.080 | 63.058 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | B | 241 | SER | 0 | -0.066 | 0.041 | 63.613 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | B | 242 | LEU | 0 | -0.031 | -0.113 | 59.277 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | B | 242 | LEU | 0 | -0.061 | 0.088 | 57.515 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | B | 243 | ASN | 0 | 0.093 | -0.084 | 59.203 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | B | 243 | ASN | 0 | -0.098 | 0.083 | 59.758 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | B | 244 | CYS | 0 | 0.075 | -0.104 | 54.855 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | B | 244 | CYS | 0 | -0.078 | 0.104 | 53.770 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | B | 245 | GLN | 0 | 0.115 | -0.117 | 52.901 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | B | 245 | GLN | 0 | -0.032 | 0.122 | 52.247 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | B | 246 | ARG | 0 | -0.034 | -0.105 | 48.960 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | B | 246 | ARG | 1 | 0.927 | 1.077 | 45.538 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | B | 247 | ALA | 0 | 0.178 | -0.078 | 48.707 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | B | 247 | ALA | 0 | -0.052 | 0.143 | 51.731 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | B | 248 | ARG | 0 | 0.101 | -0.097 | 48.571 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | B | 248 | ARG | 1 | 0.853 | 1.059 | 44.923 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | B | 249 | GLU | 0 | 0.047 | -0.164 | 48.664 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | B | 249 | GLU | -1 | -0.948 | -0.799 | 46.289 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | B | 250 | LEU | 0 | 0.114 | -0.103 | 49.571 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | B | 250 | LEU | 0 | -0.059 | 0.124 | 52.646 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | B | 251 | TRP | 0 | 0.144 | -0.057 | 52.932 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | B | 251 | TRP | 0 | -0.093 | 0.090 | 53.259 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | B | 252 | ARG | 0 | 0.070 | -0.091 | 52.349 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | B | 252 | ARG | 1 | 0.869 | 1.045 | 46.426 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | B | 253 | LYS | 0 | 0.024 | -0.140 | 53.720 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | B | 253 | LYS | 1 | 0.868 | 1.071 | 51.009 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | B | 254 | ILE | 0 | 0.153 | -0.073 | 55.180 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | B | 254 | ILE | 0 | -0.086 | 0.131 | 57.210 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | B | 255 | THR | 0 | 0.053 | -0.073 | 57.375 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | B | 255 | THR | 0 | -0.082 | 0.056 | 56.654 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | B | 256 | THR | 0 | 0.031 | -0.113 | 57.192 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | B | 256 | THR | 0 | -0.073 | 0.074 | 55.737 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | B | 257 | MET | 0 | 0.082 | -0.115 | 58.411 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | B | 257 | MET | 0 | -0.122 | 0.137 | 59.208 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | B | 258 | LYS | 0 | 0.120 | -0.089 | 60.880 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | B | 258 | LYS | 1 | 0.879 | 1.082 | 62.730 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | B | 259 | GLN | 0 | 0.081 | -0.080 | 62.061 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | B | 259 | GLN | 0 | -0.134 | 0.065 | 61.262 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | B | 260 | SER | 0 | 0.014 | -0.134 | 62.550 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | B | 260 | SER | 0 | 0.001 | 0.097 | 61.197 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | B | 261 | VAL | 0 | 0.054 | -0.078 | 63.910 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | B | 261 | VAL | 0 | -0.044 | 0.121 | 65.147 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | B | 262 | LEU | 0 | 0.102 | -0.072 | 66.580 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | B | 262 | LEU | 0 | -0.122 | 0.083 | 66.214 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | B | 263 | LYS | 0 | 0.089 | -0.063 | 66.775 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | B | 263 | LYS | 1 | 0.889 | 1.047 | 62.148 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | B | 264 | ALA | 0 | 0.115 | -0.124 | 68.014 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | B | 264 | ALA | 0 | -0.037 | 0.154 | 68.257 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | B | 265 | GLU | 0 | 0.093 | -0.130 | 69.741 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | B | 265 | GLU | -1 | -0.925 | -0.779 | 71.097 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | B | 266 | ASN | 0 | 0.070 | -0.079 | 71.442 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | B | 266 | ASN | 0 | -0.202 | 0.024 | 71.217 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | B | 267 | VAL | 0 | 0.037 | -0.120 | 72.051 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | B | 267 | VAL | 0 | -0.031 | 0.103 | 70.612 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | B | 268 | CYS | 0 | 0.143 | -0.122 | 73.539 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | B | 268 | CYS | 0 | -0.122 | 0.151 | 73.652 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | B | 269 | TYR | 0 | 0.091 | -0.075 | 75.903 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | B | 269 | TYR | 0 | -0.095 | 0.085 | 76.190 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | B | 270 | ASN | 0 | 0.070 | -0.063 | 76.631 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | B | 270 | ASN | 0 | -0.066 | 0.057 | 74.841 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | B | 271 | VAL | 0 | 0.121 | -0.107 | 77.760 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | B | 271 | VAL | 0 | -0.059 | 0.137 | 76.910 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | B | 272 | LYS | 0 | 0.068 | -0.103 | 79.454 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | B | 272 | LYS | 1 | 0.852 | 1.069 | 81.157 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | B | 273 | VAL | 0 | -0.033 | -0.109 | 81.387 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | B | 273 | VAL | 0 | -0.099 | 0.075 | 80.827 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | B | 274 | ARG | 0 | 0.061 | -0.096 | 81.714 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | B | 274 | ARG | 1 | 0.831 | 1.032 | 79.067 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | B | 275 | GLY | 0 | 0.029 | -0.065 | 82.554 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | B | 276 | GLY | 0 | 0.062 | -0.002 | 79.734 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | B | 277 | GLU | 0 | 0.076 | -0.011 | 79.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | B | 277 | GLU | -1 | -1.039 | -0.845 | 81.200 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | B | 278 | ALA | 0 | 0.160 | -0.099 | 79.546 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | B | 278 | ALA | 0 | -0.074 | 0.102 | 81.798 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | B | 279 | ALA | 0 | 0.053 | -0.140 | 77.758 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | B | 279 | ALA | 0 | -0.100 | 0.109 | 76.952 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | B | 280 | LYS | 0 | 0.012 | -0.123 | 74.988 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | B | 280 | LYS | 1 | 0.851 | 1.060 | 75.764 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | B | 281 | TRP | 0 | -0.038 | -0.107 | 74.346 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | B | 281 | TRP | 0 | -0.061 | 0.106 | 76.434 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | B | 282 | GLY | 0 | -0.009 | -0.103 | 72.466 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |