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: 3K9ZL
Calculation Name: 1NXZ-A-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1NXZ
Chain ID: A
UniProt ID: P44627
Base Structure: X-ray
Registration Date: 2025-07-14
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 | 465 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -3021865.481867 |
|---|---|
| FMO2-HF: Nuclear repulsion | 2925367.596395 |
| FMO2-HF: Total energy | -96497.885472 |
| FMO2-MP2: Total energy | -96776.500636 |
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:2:ARG)
Summations of interaction energy for
fragment #1(A:2:ARG)
| 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. |
| -6.741 | -4.987 | -0.003 | -0.947 | -0.804 | 0.004 |
Interaction energy analysis for fragmet #1(A:2:ARG)
| 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 | A | 3 | ILE | 0 | -0.085 | 0.137 | 3.979 | -0.338 | 0.074 | 0.001 | -0.171 | -0.242 | 0.000 |
| 5 | A | 4 | PRO | 0 | 0.007 | -0.087 | 3.884 | -2.495 | -1.153 | -0.004 | -0.776 | -0.562 | 0.004 |
| 6 | A | 5 | ARG | 0 | 0.095 | -0.006 | 6.313 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 5 | ARG | 1 | 0.693 | 0.973 | 6.722 | 1.675 | 1.675 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 6 | ILE | 0 | 0.015 | -0.107 | 8.758 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 6 | ILE | 0 | -0.105 | 0.081 | 11.163 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 7 | TYR | 0 | 0.119 | -0.071 | 12.545 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 7 | TYR | 0 | -0.088 | 0.080 | 15.786 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 8 | HIS | 0 | 0.004 | -0.121 | 15.706 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 8 | HIS | 0 | -0.086 | 0.094 | 17.470 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 9 | PRO | 0 | -0.018 | -0.137 | 18.650 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 10 | ILE | 0 | 0.049 | 0.011 | 21.818 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 10 | ILE | 0 | -0.061 | 0.094 | 23.220 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 11 | SER | 0 | 0.042 | -0.078 | 21.715 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 11 | SER | 0 | -0.047 | 0.053 | 22.301 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 12 | LEU | 0 | 0.024 | -0.121 | 19.608 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 12 | LEU | 0 | -0.072 | 0.097 | 17.305 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 13 | GLU | 0 | 0.161 | -0.104 | 21.110 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 13 | GLU | -1 | -0.973 | -0.802 | 23.771 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 14 | ASN | 0 | 0.015 | -0.044 | 22.975 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 14 | ASN | 0 | -0.128 | 0.035 | 25.175 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 15 | GLN | 0 | 0.095 | -0.121 | 22.809 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 15 | GLN | 0 | -0.106 | 0.086 | 22.071 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 16 | THR | 0 | 0.090 | -0.057 | 21.736 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 16 | THR | 0 | -0.062 | 0.049 | 23.737 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 17 | GLN | 0 | 0.064 | -0.093 | 21.107 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 17 | GLN | 0 | -0.049 | 0.093 | 21.929 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 18 | CYS | 0 | 0.017 | -0.072 | 20.893 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 18 | CYS | 0 | -0.084 | 0.089 | 19.795 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 19 | TYR | 0 | 0.141 | -0.094 | 20.819 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 19 | TYR | 0 | -0.110 | 0.090 | 22.997 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 20 | LEU | 0 | 0.065 | -0.094 | 18.351 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 20 | LEU | 0 | -0.081 | 0.096 | 15.368 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 21 | SER | 0 | 0.105 | -0.046 | 19.551 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 21 | SER | 0 | -0.004 | 0.073 | 19.218 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 22 | GLU | 0 | 0.107 | -0.082 | 20.264 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 22 | GLU | -1 | -0.907 | -0.794 | 23.452 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 23 | ASP | 0 | -0.015 | -0.132 | 19.640 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 23 | ASP | -1 | -0.886 | -0.803 | 18.826 | -0.395 | -0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 24 | ALA | 0 | 0.182 | -0.084 | 15.990 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 24 | ALA | 0 | -0.047 | 0.132 | 15.976 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 25 | ALA | 0 | 0.116 | -0.100 | 16.114 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 25 | ALA | 0 | -0.074 | 0.111 | 20.191 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 26 | ASN | 0 | 0.033 | -0.073 | 18.248 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 26 | ASN | 0 | -0.130 | 0.041 | 19.732 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 27 | HIS | 0 | 0.147 | -0.061 | 14.923 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 27 | HIS | 0 | -0.065 | 0.099 | 11.103 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 28 | VAL | 0 | 0.057 | -0.112 | 13.344 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 28 | VAL | 0 | -0.024 | 0.125 | 12.463 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 29 | ALA | 0 | 0.131 | -0.109 | 14.380 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 29 | ALA | 0 | -0.033 | 0.139 | 18.677 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 30 | ARG | 0 | 0.010 | -0.090 | 17.450 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 30 | ARG | 1 | 0.817 | 1.018 | 19.145 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 31 | VAL | 0 | 0.019 | -0.119 | 14.888 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 31 | VAL | 0 | -0.103 | 0.085 | 13.258 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 32 | LEU | 0 | 0.075 | -0.118 | 11.531 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 32 | LEU | 0 | -0.063 | 0.105 | 9.205 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 33 | ARG | 0 | 0.035 | -0.062 | 12.411 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 33 | ARG | 1 | 0.765 | 1.018 | 14.622 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 34 | MET | 0 | 0.120 | -0.088 | 12.370 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 34 | MET | 0 | -0.081 | 0.104 | 9.730 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 35 | THR | 0 | 0.024 | -0.065 | 13.466 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 35 | THR | 0 | -0.043 | 0.060 | 14.872 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 36 | GLU | 0 | 0.047 | -0.157 | 14.867 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 36 | GLU | -1 | -0.862 | -0.767 | 18.847 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 37 | GLY | 0 | -0.062 | -0.136 | 15.135 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 38 | GLU | 0 | 0.043 | -0.005 | 11.108 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 38 | GLU | -1 | -0.953 | -0.850 | 9.214 | -0.667 | -0.667 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 39 | GLN | 0 | 0.087 | -0.082 | 8.769 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 39 | GLN | 0 | -0.087 | 0.074 | 7.848 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 40 | LEU | 0 | -0.002 | -0.124 | 8.615 | -0.358 | -0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 40 | LEU | 0 | -0.040 | 0.087 | 9.561 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 41 | GLU | 0 | 0.125 | -0.071 | 8.137 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 41 | GLU | -1 | -0.855 | -0.766 | 6.958 | -2.944 | -2.944 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 42 | LEU | 0 | 0.084 | -0.096 | 9.357 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 42 | LEU | 0 | -0.098 | 0.093 | 12.366 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 43 | PHE | 0 | 0.071 | -0.102 | 12.878 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 43 | PHE | 0 | -0.021 | 0.128 | 12.240 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 44 | ASP | 0 | 0.084 | -0.086 | 14.949 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 44 | ASP | -1 | -0.736 | -0.686 | 19.100 | -0.479 | -0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 45 | GLY | 0 | 0.001 | -0.101 | 18.145 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 46 | SER | 0 | 0.010 | 0.009 | 19.842 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 46 | SER | 0 | -0.076 | 0.023 | 19.696 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 47 | ASN | 0 | 0.070 | -0.058 | 17.530 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 47 | ASN | 0 | -0.108 | 0.044 | 17.528 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 48 | HIS | 0 | 0.102 | -0.114 | 16.532 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 48 | HIS | 0 | -0.084 | 0.081 | 17.254 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 49 | ILE | 0 | 0.014 | -0.078 | 12.212 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 49 | ILE | 0 | -0.069 | 0.086 | 9.938 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 50 | TYR | 0 | 0.024 | -0.104 | 13.226 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 50 | TYR | 0 | -0.140 | 0.044 | 15.088 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 51 | PRO | 0 | 0.065 | -0.079 | 11.048 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 52 | ALA | 0 | 0.114 | 0.006 | 11.734 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 52 | ALA | 0 | -0.074 | 0.098 | 13.358 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 53 | LYS | 0 | 0.055 | -0.097 | 11.818 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 53 | LYS | 1 | 0.808 | 1.042 | 12.830 | 0.385 | 0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 54 | ILE | 0 | 0.106 | -0.094 | 13.804 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 54 | ILE | 0 | -0.097 | 0.106 | 12.749 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 55 | ILE | 0 | 0.002 | -0.117 | 15.672 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 55 | ILE | 0 | -0.087 | 0.111 | 18.219 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 56 | GLU | 0 | 0.159 | -0.100 | 19.201 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 56 | GLU | -1 | -0.942 | -0.825 | 21.737 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 57 | SER | 0 | 0.000 | -0.101 | 18.361 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 57 | SER | 0 | -0.040 | 0.087 | 16.999 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 58 | ASN | 0 | 0.059 | -0.048 | 19.689 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 58 | ASN | 0 | -0.088 | 0.053 | 23.526 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 59 | LYS | 0 | 0.199 | -0.026 | 21.822 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 59 | LYS | 1 | 0.829 | 1.025 | 23.952 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 60 | LYS | 0 | -0.085 | -0.139 | 23.474 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 60 | LYS | 1 | 0.697 | 0.950 | 23.917 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 61 | SER | 0 | 0.174 | -0.060 | 22.932 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 61 | SER | 0 | -0.079 | 0.046 | 23.866 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 62 | VAL | 0 | 0.072 | -0.087 | 18.445 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 62 | VAL | 0 | -0.068 | 0.116 | 16.311 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 63 | LYS | 0 | 0.128 | -0.083 | 19.733 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 63 | LYS | 1 | 0.747 | 1.022 | 21.329 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 64 | VAL | 0 | -0.022 | -0.127 | 16.860 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 64 | VAL | 0 | -0.025 | 0.116 | 15.406 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 65 | GLU | 0 | 0.192 | -0.103 | 17.264 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 65 | GLU | -1 | -0.994 | -0.822 | 17.508 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 66 | ILE | 0 | 0.053 | -0.126 | 16.522 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 66 | ILE | 0 | -0.096 | 0.108 | 17.070 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 67 | LEU | 0 | 0.037 | -0.121 | 15.750 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 67 | LEU | 0 | -0.081 | 0.105 | 13.317 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 68 | GLY | 0 | 0.000 | -0.110 | 16.823 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 69 | ARG | 0 | 0.115 | -0.017 | 16.459 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 69 | ARG | 1 | 0.738 | 1.005 | 18.025 | 0.399 | 0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 70 | GLU | 0 | -0.008 | -0.108 | 15.449 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 70 | GLU | -1 | -0.993 | -0.846 | 12.765 | -0.694 | -0.694 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 71 | LEU | 0 | 0.183 | -0.086 | 15.614 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 71 | LEU | 0 | -0.126 | 0.098 | 18.499 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 72 | ALA | 0 | 0.060 | -0.096 | 13.228 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 72 | ALA | 0 | -0.104 | 0.094 | 12.305 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 73 | ASP | 0 | 0.145 | -0.106 | 13.916 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 73 | ASP | -1 | -0.888 | -0.781 | 17.890 | -0.349 | -0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 74 | LYS | 0 | -0.038 | -0.122 | 14.423 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 74 | LYS | 1 | 0.789 | 1.001 | 10.796 | 0.854 | 0.854 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 75 | GLU | 0 | 0.110 | -0.094 | 15.746 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 75 | GLU | -1 | -0.851 | -0.755 | 18.348 | -0.414 | -0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 76 | SER | 0 | 0.072 | -0.057 | 19.251 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 76 | SER | 0 | -0.045 | 0.051 | 21.616 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 77 | HIS | 0 | 0.053 | -0.093 | 21.799 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 77 | HIS | 0 | -0.140 | 0.062 | 23.956 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 78 | LEU | 0 | 0.100 | -0.118 | 24.877 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 78 | LEU | 0 | -0.158 | 0.103 | 25.898 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 79 | LYS | 0 | 0.170 | -0.056 | 25.797 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 79 | LYS | 1 | 0.703 | 0.969 | 28.020 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 80 | ILE | 0 | 0.008 | -0.121 | 26.573 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 80 | ILE | 0 | -0.068 | 0.101 | 25.819 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 81 | HIS | 0 | 0.188 | -0.060 | 27.266 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 81 | HIS | 0 | -0.130 | 0.091 | 30.649 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 82 | LEU | 0 | 0.096 | -0.102 | 28.914 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 82 | LEU | 0 | -0.117 | 0.094 | 27.743 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 83 | GLY | 0 | 0.031 | -0.088 | 30.273 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 84 | GLN | 0 | 0.120 | 0.013 | 31.641 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 84 | GLN | 0 | -0.092 | 0.077 | 30.610 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 85 | VAL | 0 | 0.065 | -0.109 | 33.049 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 85 | VAL | 0 | -0.107 | 0.102 | 37.166 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 86 | ILE | 0 | 0.113 | -0.047 | 34.502 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 86 | ILE | 0 | -0.116 | 0.069 | 33.743 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 87 | SER | 0 | 0.017 | -0.100 | 35.304 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 87 | SER | 0 | -0.033 | 0.062 | 35.288 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 88 | ARG | 0 | 0.042 | -0.121 | 36.078 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 88 | ARG | 0 | 0.027 | 0.157 | 38.327 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 89 | GLY | 0 | -0.021 | -0.106 | 35.881 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 90 | GLU | 0 | 0.039 | -0.025 | 32.339 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 90 | GLU | -1 | -0.909 | -0.820 | 30.529 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 91 | ARG | 0 | 0.067 | -0.091 | 28.459 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 91 | ARG | 1 | 0.743 | 1.002 | 27.250 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 92 | MET | 0 | 0.242 | -0.059 | 27.387 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 92 | MET | 0 | -0.101 | 0.114 | 28.044 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 93 | GLU | 0 | 0.073 | -0.119 | 24.854 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 93 | GLU | -1 | -0.888 | -0.786 | 24.009 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 94 | PHE | 0 | 0.094 | -0.077 | 22.777 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 94 | PHE | 0 | -0.119 | 0.061 | 22.578 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 95 | THR | 0 | -0.017 | -0.061 | 23.145 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 95 | THR | 0 | -0.034 | 0.053 | 27.317 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 96 | ILE | 0 | 0.139 | -0.050 | 24.169 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 96 | ILE | 0 | -0.104 | 0.084 | 22.507 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 97 | GLN | 0 | 0.184 | -0.053 | 20.001 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 97 | GLN | 0 | -0.111 | 0.090 | 17.617 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 98 | LYS | 0 | 0.092 | -0.080 | 19.474 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 98 | LYS | 1 | 0.696 | 0.949 | 17.366 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 99 | SER | 0 | 0.058 | -0.087 | 20.864 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 99 | SER | 0 | -0.054 | 0.033 | 23.981 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 100 | VAL | 0 | 0.050 | -0.081 | 19.554 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 100 | VAL | 0 | -0.096 | 0.095 | 17.534 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 101 | GLU | 0 | 0.140 | -0.062 | 16.558 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 101 | GLU | -1 | -0.898 | -0.797 | 15.466 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 102 | LEU | 0 | -0.022 | -0.105 | 17.529 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 102 | LEU | 0 | -0.121 | 0.077 | 20.352 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 103 | GLY | 0 | 0.124 | -0.073 | 19.208 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 104 | VAL | 0 | 0.078 | 0.010 | 20.304 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 104 | VAL | 0 | -0.111 | 0.080 | 23.694 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 105 | ASN | 0 | 0.036 | -0.080 | 22.452 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 105 | ASN | 0 | -0.032 | 0.107 | 22.556 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 106 | VAL | 0 | 0.105 | -0.112 | 24.279 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 106 | VAL | 0 | -0.094 | 0.107 | 27.604 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 107 | ILE | 0 | 0.093 | -0.082 | 27.160 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 107 | ILE | 0 | -0.089 | 0.094 | 24.505 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 108 | THR | 0 | -0.040 | -0.121 | 28.527 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 108 | THR | 0 | 0.015 | 0.108 | 32.426 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 109 | PRO | 0 | -0.002 | -0.080 | 31.085 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 110 | LEU | 0 | 0.102 | -0.013 | 33.228 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 110 | LEU | 0 | -0.091 | 0.125 | 35.297 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 111 | TRP | 0 | 0.165 | -0.082 | 36.890 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 111 | TRP | 0 | -0.094 | 0.091 | 39.873 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 112 | SER | 0 | 0.026 | -0.108 | 39.789 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 112 | SER | 0 | -0.021 | 0.050 | 41.187 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 113 | GLU | 0 | 0.077 | -0.080 | 42.427 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 113 | GLU | -1 | -0.844 | -0.771 | 46.665 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 114 | ARG | 0 | 0.011 | -0.105 | 44.611 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 114 | ARG | 1 | 0.770 | 1.031 | 44.363 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 115 | CYS | 0 | 0.065 | -0.149 | 40.582 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 115 | CYS | 0 | -0.175 | 0.122 | 39.564 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 116 | GLY | 0 | 0.042 | -0.092 | 40.503 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 117 | VAL | 0 | 0.002 | -0.057 | 39.437 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 117 | VAL | 0 | -0.057 | 0.122 | 37.576 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 118 | LYS | 0 | 0.067 | -0.075 | 40.852 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 118 | LYS | 1 | 0.862 | 1.044 | 39.716 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 119 | LEU | 0 | 0.111 | -0.107 | 40.629 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 119 | LEU | 0 | -0.056 | 0.118 | 41.362 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 120 | ASP | 0 | 0.060 | -0.068 | 41.756 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 120 | ASP | -1 | -0.858 | -0.802 | 39.813 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 121 | ALA | 0 | 0.151 | -0.100 | 39.299 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 121 | ALA | 0 | -0.045 | 0.127 | 39.957 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 122 | GLU | 0 | 0.014 | -0.140 | 37.463 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 122 | GLU | -1 | -0.923 | -0.800 | 38.535 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 123 | ARG | 0 | 0.187 | -0.098 | 35.683 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 123 | ARG | 1 | 0.673 | 0.937 | 35.375 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 124 | MET | 0 | 0.038 | -0.116 | 34.159 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 124 | MET | 0 | -0.066 | 0.144 | 34.742 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 125 | ASP | 0 | 0.100 | -0.070 | 33.164 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 125 | ASP | -1 | -0.900 | -0.814 | 34.258 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 126 | LYS | 0 | 0.078 | -0.094 | 31.375 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 126 | LYS | 1 | 0.738 | 0.999 | 31.698 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 127 | LYS | 0 | 0.073 | -0.106 | 29.688 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 127 | LYS | 1 | 0.776 | 1.008 | 29.045 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 128 | ILE | 0 | 0.117 | -0.096 | 28.528 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 128 | ILE | 0 | -0.089 | 0.126 | 29.779 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 129 | GLN | 0 | 0.109 | -0.087 | 27.498 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 129 | GLN | 0 | -0.084 | 0.103 | 27.944 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 130 | GLN | 0 | 0.050 | -0.096 | 25.214 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 130 | GLN | 0 | -0.077 | 0.067 | 25.823 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 131 | TRP | 0 | 0.048 | -0.089 | 23.818 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 131 | TRP | 0 | -0.090 | 0.061 | 25.983 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 132 | GLN | 0 | 0.175 | -0.073 | 23.372 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 132 | GLN | 0 | -0.079 | 0.111 | 22.468 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 133 | LYS | 0 | 0.061 | -0.088 | 21.239 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 133 | LYS | 1 | 0.729 | 0.971 | 21.345 | 0.357 | 0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 134 | ILE | 0 | 0.095 | -0.074 | 19.451 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 134 | ILE | 0 | -0.129 | 0.067 | 19.988 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 135 | ALA | 0 | 0.137 | -0.099 | 18.687 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 135 | ALA | 0 | -0.084 | 0.109 | 21.183 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 136 | ILE | 0 | 0.089 | -0.063 | 17.903 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 136 | ILE | 0 | -0.106 | 0.081 | 17.199 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 137 | ALA | 0 | 0.180 | -0.058 | 14.960 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 137 | ALA | 0 | -0.118 | 0.072 | 15.445 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 138 | ALA | 0 | 0.078 | -0.092 | 13.840 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 138 | ALA | 0 | -0.072 | 0.089 | 16.975 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 139 | CYS | 0 | 0.103 | -0.098 | 14.031 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 139 | CYS | 0 | -0.135 | 0.096 | 15.114 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 140 | GLU | 0 | 0.062 | -0.097 | 11.384 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 140 | GLU | -1 | -0.954 | -0.822 | 11.322 | -0.940 | -0.940 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 141 | GLN | 0 | 0.095 | -0.068 | 9.627 | -0.428 | -0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 141 | GLN | 0 | -0.170 | 0.034 | 10.656 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 142 | CYS | 0 | -0.020 | -0.152 | 9.599 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 142 | CYS | 0 | -0.138 | 0.097 | 13.411 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 143 | GLY | 0 | 0.023 | -0.107 | 9.826 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 144 | ARG | 0 | 0.081 | -0.008 | 10.547 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 144 | ARG | 1 | 0.703 | 0.928 | 14.999 | 0.416 | 0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 145 | ASN | 0 | 0.056 | -0.067 | 14.007 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 145 | ASN | 0 | -0.099 | 0.088 | 11.822 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 146 | ILE | 0 | 0.132 | -0.123 | 15.419 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 146 | ILE | 0 | -0.074 | 0.132 | 19.417 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 147 | VAL | 0 | 0.097 | -0.119 | 18.586 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 147 | VAL | 0 | -0.093 | 0.111 | 17.947 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 148 | PRO | 0 | -0.046 | -0.105 | 19.778 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 149 | GLU | 0 | 0.170 | -0.009 | 22.753 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 149 | GLU | -1 | -0.993 | -0.835 | 26.974 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 150 | ILE | 0 | 0.027 | -0.107 | 26.092 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 150 | ILE | 0 | -0.137 | 0.080 | 23.976 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 151 | ARG | 0 | 0.118 | -0.080 | 27.397 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 151 | ARG | 1 | 0.750 | 0.987 | 29.992 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 152 | PRO | 0 | -0.012 | -0.123 | 31.062 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 153 | LEU | 0 | 0.160 | 0.031 | 34.152 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 153 | LEU | 0 | -0.143 | 0.059 | 36.115 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 154 | MET | 0 | -0.002 | -0.099 | 36.361 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 154 | MET | 0 | -0.059 | 0.111 | 36.826 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 155 | LYS | 0 | 0.075 | -0.099 | 38.843 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 155 | LYS | 1 | 0.765 | 0.977 | 43.051 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 156 | LEU | 0 | 0.137 | -0.077 | 39.931 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 156 | LEU | 0 | -0.094 | 0.106 | 40.184 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 157 | GLN | 0 | 0.087 | -0.093 | 40.988 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 157 | GLN | 0 | -0.095 | 0.071 | 45.374 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 158 | ASP | 0 | 0.088 | -0.077 | 42.256 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 158 | ASP | -1 | -0.864 | -0.810 | 41.275 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 159 | TRP | 0 | 0.126 | -0.076 | 38.058 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 159 | TRP | 0 | -0.093 | 0.072 | 33.519 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 160 | CYS | 0 | 0.091 | -0.117 | 38.962 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 160 | CYS | 0 | -0.151 | 0.089 | 40.839 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 161 | ALA | 0 | 0.138 | -0.069 | 41.067 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 161 | ALA | 0 | -0.093 | 0.105 | 43.752 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 162 | GLU | 0 | 0.026 | -0.138 | 38.795 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 162 | GLU | -1 | -0.820 | -0.746 | 36.271 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 163 | ASN | 0 | 0.034 | -0.078 | 40.082 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 163 | ASN | 0 | -0.138 | 0.056 | 42.005 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 164 | ASP | 0 | 0.053 | -0.102 | 36.348 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 164 | ASP | -1 | -0.843 | -0.781 | 34.224 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 165 | GLY | 0 | 0.019 | -0.105 | 36.392 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 166 | ALA | 0 | 0.081 | -0.001 | 35.201 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 166 | ALA | 0 | -0.067 | 0.110 | 34.517 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 167 | LEU | 0 | 0.091 | -0.101 | 35.642 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 167 | LEU | 0 | -0.092 | 0.104 | 35.544 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 168 | LYS | 0 | 0.086 | -0.100 | 35.874 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 168 | LYS | 1 | 0.760 | 1.028 | 38.540 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 169 | LEU | 0 | 0.071 | -0.095 | 36.287 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 169 | LEU | 0 | -0.047 | 0.103 | 34.004 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 170 | ASN | 0 | 0.017 | -0.076 | 37.031 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 170 | ASN | 0 | -0.069 | 0.041 | 39.666 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 171 | LEU | 0 | 0.132 | -0.089 | 37.743 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 171 | LEU | 0 | -0.090 | 0.100 | 34.435 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 172 | HIS | 0 | 0.109 | -0.129 | 38.635 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 172 | HIS | 0 | -0.061 | 0.144 | 42.906 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 173 | PRO | 0 | -0.051 | -0.108 | 42.173 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 174 | ARG | 0 | 0.015 | -0.005 | 43.383 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 174 | ARG | 1 | 0.846 | 1.042 | 47.381 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 175 | ALA | 0 | 0.202 | -0.071 | 42.867 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 175 | ALA | 0 | -0.100 | 0.118 | 42.294 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 176 | HIS | 0 | 0.016 | -0.113 | 44.360 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 176 | HIS | 0 | -0.061 | 0.104 | 45.709 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 177 | TYR | 0 | 0.032 | -0.128 | 41.672 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 177 | TYR | 0 | -0.027 | 0.126 | 40.595 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 178 | SER | 0 | 0.028 | -0.069 | 38.410 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 178 | SER | 0 | -0.032 | 0.042 | 37.714 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 179 | ILE | 0 | 0.143 | -0.062 | 33.695 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 179 | ILE | 0 | -0.073 | 0.111 | 31.592 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 180 | LYS | 0 | 0.121 | -0.050 | 34.511 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 180 | LYS | 1 | 0.865 | 1.040 | 33.746 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 181 | THR | 0 | -0.071 | -0.084 | 35.338 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 181 | THR | 0 | -0.048 | 0.042 | 39.164 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 182 | LEU | 0 | 0.116 | -0.093 | 37.011 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 182 | LEU | 0 | -0.039 | 0.127 | 34.843 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 183 | PRO | 0 | -0.018 | -0.107 | 37.435 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 184 | THR | 0 | 0.046 | 0.047 | 36.558 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 184 | THR | 0 | -0.044 | 0.038 | 37.429 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 185 | ILE | 0 | 0.030 | -0.118 | 33.501 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 185 | ILE | 0 | -0.045 | 0.134 | 31.794 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 186 | PRO | 0 | 0.003 | -0.079 | 35.034 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 187 | ALA | 0 | 0.157 | 0.018 | 34.007 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 187 | ALA | 0 | -0.074 | 0.106 | 35.118 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 188 | GLY | 0 | -0.035 | -0.098 | 33.223 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 189 | GLY | 0 | 0.026 | 0.012 | 31.200 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 190 | VAL | 0 | 0.051 | -0.012 | 31.035 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 190 | VAL | 0 | -0.049 | 0.118 | 30.836 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 191 | ARG | 0 | 0.091 | -0.121 | 31.602 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 191 | ARG | 1 | 0.688 | 0.986 | 34.278 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 192 | LEU | 0 | 0.139 | -0.081 | 32.309 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 192 | LEU | 0 | -0.113 | 0.103 | 30.468 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 193 | LEU | 0 | 0.111 | -0.093 | 33.317 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 193 | LEU | 0 | -0.099 | 0.093 | 36.952 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 194 | ILE | 0 | -0.057 | -0.155 | 33.832 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 194 | ILE | 0 | -0.073 | 0.130 | 31.980 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 195 | GLY | 0 | 0.057 | -0.092 | 35.257 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 196 | SER | 0 | 0.097 | 0.063 | 36.565 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 196 | SER | 0 | -0.044 | 0.055 | 36.665 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 197 | GLU | 0 | 0.057 | -0.107 | 37.613 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 197 | GLU | -1 | -0.884 | -0.799 | 36.076 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 198 | GLY | 0 | -0.044 | -0.084 | 39.590 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 199 | GLY | 0 | -0.019 | -0.015 | 41.676 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 200 | LEU | 0 | 0.099 | -0.016 | 43.108 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 200 | LEU | 0 | -0.058 | 0.128 | 41.194 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 201 | SER | 0 | -0.051 | -0.109 | 44.906 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 201 | SER | 0 | -0.054 | 0.030 | 47.857 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 202 | ALA | 0 | 0.163 | -0.083 | 48.385 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 202 | ALA | 0 | -0.061 | 0.103 | 52.664 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 203 | GLN | 0 | 0.102 | -0.083 | 50.512 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 203 | GLN | 0 | -0.088 | 0.097 | 50.125 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 204 | GLU | 0 | 0.095 | -0.104 | 45.806 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 204 | GLU | -1 | -0.893 | -0.790 | 44.279 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 205 | ILE | 0 | 0.086 | -0.080 | 45.890 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 205 | ILE | 0 | -0.089 | 0.098 | 45.745 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 206 | ALA | 0 | 0.190 | -0.047 | 47.111 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 206 | ALA | 0 | -0.085 | 0.108 | 50.886 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 207 | GLN | 0 | 0.064 | -0.083 | 46.780 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 207 | GLN | 0 | -0.099 | 0.076 | 45.327 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 208 | THR | 0 | 0.003 | -0.085 | 43.931 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 208 | THR | 0 | -0.057 | 0.031 | 42.054 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 209 | GLU | 0 | 0.068 | -0.110 | 44.718 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 209 | GLU | -1 | -1.001 | -0.860 | 47.838 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 210 | GLN | 0 | 0.132 | -0.071 | 47.726 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 210 | GLN | 0 | -0.116 | 0.081 | 48.446 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 211 | GLN | 0 | -0.040 | -0.124 | 44.311 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 211 | GLN | 0 | -0.104 | 0.084 | 43.407 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 212 | GLY | 0 | -0.001 | -0.109 | 43.857 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 213 | PHE | 0 | 0.071 | 0.008 | 41.659 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 213 | PHE | 0 | -0.128 | 0.080 | 38.332 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 214 | THR | 0 | 0.034 | -0.094 | 40.874 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 214 | THR | 0 | -0.079 | 0.073 | 40.206 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 215 | GLU | 0 | 0.126 | -0.101 | 39.904 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 215 | GLU | -1 | -0.930 | -0.817 | 42.533 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 216 | ILE | 0 | 0.004 | -0.128 | 37.866 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 216 | ILE | 0 | -0.101 | 0.116 | 35.217 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 217 | LEU | 0 | 0.127 | -0.118 | 39.048 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 217 | LEU | 0 | -0.122 | 0.101 | 39.885 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 218 | LEU | 0 | 0.015 | -0.126 | 35.720 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 218 | LEU | 0 | -0.048 | 0.141 | 32.358 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 219 | GLY | 0 | 0.000 | -0.121 | 35.935 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 220 | LYS | 0 | 0.025 | 0.019 | 38.283 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 220 | LYS | 1 | 0.883 | 1.047 | 41.144 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 221 | ARG | 0 | 0.072 | -0.124 | 38.059 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 221 | ARG | 1 | 0.907 | 1.075 | 34.269 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 222 | VAL | 0 | 0.138 | -0.063 | 38.397 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 222 | VAL | 0 | -0.043 | 0.134 | 39.040 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 223 | LEU | 0 | -0.019 | -0.139 | 34.706 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 223 | LEU | 0 | -0.061 | 0.091 | 32.979 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 224 | ARG | 0 | 0.162 | -0.067 | 33.713 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 224 | ARG | 1 | 0.731 | 0.979 | 32.495 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 225 | THR | 0 | 0.057 | -0.053 | 33.091 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 225 | THR | 0 | -0.063 | 0.038 | 32.550 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 226 | GLU | 0 | 0.096 | -0.104 | 28.945 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 226 | GLU | -1 | -0.796 | -0.743 | 27.902 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 227 | THR | 0 | -0.010 | -0.068 | 28.516 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 227 | THR | 0 | -0.050 | 0.044 | 29.802 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 228 | ALA | 0 | 0.107 | -0.069 | 30.027 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 228 | ALA | 0 | -0.082 | 0.101 | 33.500 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 229 | SER | 0 | 0.034 | -0.082 | 29.868 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 229 | SER | 0 | -0.021 | 0.073 | 29.160 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 230 | LEU | 0 | 0.103 | -0.099 | 25.976 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 230 | LEU | 0 | -0.101 | 0.121 | 23.913 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 231 | ALA | 0 | 0.113 | -0.078 | 26.431 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 231 | ALA | 0 | -0.087 | 0.088 | 29.520 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 232 | ALA | 0 | 0.088 | -0.087 | 28.777 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 232 | ALA | 0 | -0.069 | 0.097 | 31.081 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 233 | ILE | 0 | 0.028 | -0.114 | 26.388 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 233 | ILE | 0 | -0.066 | 0.114 | 24.484 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 234 | SER | 0 | 0.082 | -0.072 | 24.674 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 234 | SER | 0 | -0.071 | 0.032 | 24.764 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 235 | ALA | 0 | 0.126 | -0.049 | 25.662 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 235 | ALA | 0 | -0.126 | 0.066 | 30.221 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 236 | LEU | 0 | 0.047 | -0.091 | 28.826 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 236 | LEU | 0 | -0.074 | 0.075 | 28.340 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 237 | GLN | 0 | 0.119 | -0.097 | 24.107 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 237 | GLN | 0 | -0.035 | 0.124 | 22.844 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 238 | ILE | 0 | 0.059 | -0.070 | 25.393 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 238 | ILE | 0 | -0.161 | 0.047 | 24.196 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 239 | CYS | 0 | 0.078 | -0.097 | 26.525 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 239 | CYS | 0 | -0.180 | 0.037 | 30.394 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 240 | PHE | 0 | -0.035 | -0.091 | 28.528 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 240 | PHE | 0 | -0.092 | 0.059 | 29.755 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 241 | GLY | 0 | 0.103 | -0.080 | 25.087 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 242 | ASP | 0 | 0.096 | 0.031 | 20.639 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 242 | ASP | -1 | -0.879 | -0.828 | 19.061 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 243 | LEU | 0 | 0.011 | -0.111 | 20.909 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 243 | LEU | 0 | -0.108 | 0.067 | 19.642 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 244 | GLY | 0 | -0.005 | -0.100 | 21.895 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 245 | GLU | 0 | 0.037 | -0.023 | 22.890 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 245 | GLU | -1 | -0.953 | -0.806 | 21.860 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 246 | ALA | 0 | 0.066 | -0.100 | 22.114 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 246 | ALA | 0 | -0.103 | 0.075 | 24.134 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 247 | ALA | 0 | -0.138 | -0.163 | 20.369 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 247 | ALA | 0 | 0.077 | 0.045 | 19.877 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |